 
data_lzq4_0m 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C41 H24 O' 
_chemical_formula_weight          532.60 
 
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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Triclinic' 
_symmetry_space_group_name_H-M    'P-1   ' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    8.821(10) 
_cell_length_b                    9.062(10) 
_cell_length_c                    20.85(2) 
_cell_angle_alpha                 86.212(16) 
_cell_angle_beta                  79.334(15) 
_cell_angle_gamma                 64.024(15) 
_cell_volume                      1472(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     273(2) 
_cell_measurement_reflns_used     837 
_cell_measurement_theta_min       2.50
_cell_measurement_theta_max       20.89 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.14 
_exptl_crystal_size_min           0.13 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.202 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              556 
_exptl_absorpt_coefficient_mu     0.071 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9895 
_exptl_absorpt_correction_T_max   0.9909 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       273(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             7468 
_diffrn_reflns_av_R_equivalents   0.0361 
_diffrn_reflns_av_sigmaI/netI     0.0780 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          2.50 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              5090 
_reflns_number_gt                 2590 
_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)+(0.0710P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.015(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          5090 
_refine_ls_number_parameters      380 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1196 
_refine_ls_R_factor_gt            0.0623 
_refine_ls_wR_factor_ref          0.1794 
_refine_ls_wR_factor_gt           0.1593 
_refine_ls_goodness_of_fit_ref    1.067 
_refine_ls_restrained_S_all       1.067 
_refine_ls_shift/su_max           0.000 
_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 
C1 C 0.7259(4) 0.3419(4) 0.16019(14) 0.0433(8) Uani 1 1 d . . . 
C2 C 0.8926(4) 0.3258(4) 0.14155(15) 0.0557(9) Uani 1 1 d . . . 
H2 H 0.9848 0.2224 0.1396 0.067 Uiso 1 1 calc R . . 
C3 C 0.9208(5) 0.4617(5) 0.12611(16) 0.0636(10) Uani 1 1 d . . . 
H3 H 1.0317 0.4516 0.1133 0.076 Uiso 1 1 calc R . . 
C4 C 0.7830(5) 0.6136(5) 0.12971(17) 0.0636(10) Uani 1 1 d . . . 
H4 H 0.8005 0.7071 0.1195 0.076 Uiso 1 1 calc R . . 
C5 C 0.6202(4) 0.6272(4) 0.14837(16) 0.0560(9) Uani 1 1 d . . . 
H5 H 0.5285 0.7308 0.1504 0.067 Uiso 1 1 calc R . . 
C6 C 0.5875(4) 0.4918(4) 0.16430(13) 0.0384(7) Uani 1 1 d . . . 
C7 C 0.4060(4) 0.5117(3) 0.18432(13) 0.0374(7) Uani 1 1 d . . . 
C8 C 0.4064(4) 0.3488(4) 0.20528(13) 0.0402(8) Uani 1 1 d . . . 
C9 C 0.2541(4) 0.3389(4) 0.23240(16) 0.0561(9) Uani 1 1 d . . . 
H9 H 0.1518 0.4341 0.2369 0.067 Uiso 1 1 calc R . . 
C10 C 0.2510(5) 0.1935(5) 0.25251(19) 0.0743(11) Uani 1 1 d . . . 
H10 H 0.1478 0.1906 0.2706 0.089 Uiso 1 1 calc R . . 
C11 C 0.4016(6) 0.0510(5) 0.24591(18) 0.0710(11) Uani 1 1 d . . . 
H11 H 0.4003 -0.0485 0.2593 0.085 Uiso 1 1 calc R . . 
C12 C 0.5534(5) 0.0568(4) 0.21955(16) 0.0619(10) Uani 1 1 d . . . 
H12 H 0.6556 -0.0385 0.2152 0.074 Uiso 1 1 calc R . . 
C13 C 0.5533(4) 0.2058(4) 0.19941(14) 0.0455(8) Uani 1 1 d . . . 
C14 C 0.3018(4) 0.5885(4) 0.12919(14) 0.0401(8) Uani 1 1 d . . . 
C15 C 0.3325(4) 0.5262(4) 0.06716(15) 0.0481(8) Uani 1 1 d . . . 
H15 H 0.4241 0.4252 0.0544 0.058 Uiso 1 1 calc R . . 
C16 C 0.2242(4) 0.6169(4) 0.02385(15) 0.0549(9) Uani 1 1 d . . . 
H16 H 0.2423 0.5757 -0.0180 0.066 Uiso 1 1 calc R . . 
C17 C 0.0895(4) 0.7684(4) 0.04274(16) 0.0543(9) Uani 1 1 d . . . 
H17 H 0.0183 0.8280 0.0133 0.065 Uiso 1 1 calc R . . 
C18 C 0.0595(4) 0.8323(4) 0.10486(15) 0.0495(9) Uani 1 1 d . . . 
H18 H -0.0301 0.9346 0.1171 0.059 Uiso 1 1 calc R . . 
C19 C 0.1661(4) 0.7403(4) 0.14874(14) 0.0404(8) Uani 1 1 d . . . 
C20 C 0.1667(4) 0.7747(4) 0.21655(14) 0.0398(8) Uani 1 1 d . . . 
C21 C 0.0609(4) 0.9041(4) 0.25914(15) 0.0464(8) Uani 1 1 d . . . 
H21 H -0.0309 0.9930 0.2458 0.056 Uiso 1 1 calc R . . 
C22 C 0.0928(4) 0.9002(4) 0.32178(15) 0.0481(9) Uani 1 1 d . . . 
H22 H 0.0217 0.9881 0.3501 0.058 Uiso 1 1 calc R . . 
C23 C 0.2288(4) 0.7681(4) 0.34398(14) 0.0448(8) Uani 1 1 d . . . 
C24 C 0.3336(4) 0.6390(4) 0.30044(14) 0.0436(8) Uani 1 1 d . . . 
H24 H 0.4249 0.5496 0.3139 0.052 Uiso 1 1 calc R . . 
C25 C 0.3045(4) 0.6417(3) 0.23802(14) 0.0374(7) Uani 1 1 d . . . 
C26 C 0.2595(4) 0.7696(4) 0.41185(14) 0.0491(9) Uani 1 1 d . . . 
C27 C 0.2897(5) 0.8954(4) 0.43180(17) 0.0625(10) Uani 1 1 d . . . 
H27 H 0.2926 0.9760 0.4022 0.075 Uiso 1 1 calc R . . 
C28 C 0.3157(5) 0.9045(5) 0.49431(18) 0.0696(11) Uani 1 1 d . . . 
H28 H 0.3404 0.9881 0.5057 0.084 Uiso 1 1 calc R . . 
C29 C 0.3053(4) 0.7895(4) 0.54073(16) 0.0543(9) Uani 1 1 d . . . 
C30 C 0.3237(5) 0.8023(5) 0.60699(17) 0.0661(11) Uani 1 1 d . . . 
H30 H 0.3543 0.8818 0.6185 0.079 Uiso 1 1 calc R . . 
C31 C 0.2971(5) 0.7006(5) 0.65176(18) 0.0705(12) Uani 1 1 d . . . 
H31 H 0.3033 0.7149 0.6948 0.085 Uiso 1 1 calc R . . 
C32 C 0.2594(4) 0.5705(5) 0.63645(17) 0.0611(10) Uani 1 1 d . . . 
C33 C 0.2320(5) 0.4631(6) 0.68285(19) 0.0763(12) Uani 1 1 d . . . 
H33 H 0.2368 0.4758 0.7262 0.092 Uiso 1 1 calc R . . 
C34 C 0.1980(5) 0.3384(6) 0.6654(2) 0.0812(13) Uani 1 1 d . . . 
H34 H 0.1801 0.2678 0.6971 0.097 Uiso 1 1 calc R . . 
C35 C 0.1900(5) 0.3166(5) 0.60105(19) 0.0750(12) Uani 1 1 d . . . 
H35 H 0.1654 0.2327 0.5900 0.090 Uiso 1 1 calc R . . 
C36 C 0.2189(4) 0.4207(5) 0.55261(17) 0.0602(10) Uani 1 1 d . . . 
C37 C 0.2079(4) 0.4046(4) 0.48629(17) 0.0616(10) Uani 1 1 d . . . 
H37 H 0.1913 0.3169 0.4738 0.074 Uiso 1 1 calc R . . 
C38 C 0.2214(4) 0.5147(4) 0.44117(16) 0.0578(9) Uani 1 1 d . . . 
H38 H 0.2100 0.5027 0.3986 0.069 Uiso 1 1 calc R . . 
C39 C 0.2525(4) 0.6487(4) 0.45702(15) 0.0490(8) Uani 1 1 d . . . 
C40 C 0.2712(4) 0.6636(4) 0.52240(15) 0.0503(9) Uani 1 1 d . . . 
C41 C 0.2511(4) 0.5506(4) 0.57040(16) 0.0546(9) Uani 1 1 d . . . 
O1 O 0.7135(3) 0.1970(3) 0.17395(11) 0.0595(7) Uani 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 
C1 C6 1.366(4) . ? 
C1 O1 1.372(4) . ? 
C1 C2 1.394(5) . ? 
C2 C3 1.367(5) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.375(5) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.368(5) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.386(4) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.510(4) . ? 
C7 C8 1.510(4) . ? 
C7 C25 1.523(4) . ? 
C7 C14 1.541(4) . ? 
C8 C13 1.365(4) . ? 
C8 C9 1.397(4) . ? 
C9 C10 1.366(5) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.380(5) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.372(5) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.387(5) . ? 
C12 H12 0.9300 . ? 
C13 O1 1.384(4) . ? 
C14 C15 1.378(4) . ? 
C14 C19 1.393(4) . ? 
C15 C16 1.392(4) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.386(4) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.386(4) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.395(4) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.469(4) . ? 
C20 C21 1.381(4) . ? 
C20 C25 1.406(4) . ? 
C21 C22 1.381(4) . ? 
C21 H21 0.9300 . ? 
C22 C23 1.400(4) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.389(4) . ? 
C23 C26 1.491(4) . ? 
C24 C25 1.369(4) . ? 
C24 H24 0.9300 . ? 
C26 C27 1.383(5) . ? 
C26 C39 1.412(4) . ? 
C27 C28 1.378(5) . ? 
C27 H27 0.9300 . ? 
C28 C29 1.396(5) . ? 
C28 H28 0.9300 . ? 
C29 C40 1.392(5) . ? 
C29 C30 1.439(5) . ? 
C30 C31 1.331(5) . ? 
C30 H30 0.9300 . ? 
C31 C32 1.426(5) . ? 
C31 H31 0.9300 . ? 
C32 C33 1.392(5) . ? 
C32 C41 1.420(5) . ? 
C33 C34 1.376(6) . ? 
C33 H33 0.9300 . ? 
C34 C35 1.388(5) . ? 
C34 H34 0.9300 . ? 
C35 C36 1.401(5) . ? 
C35 H35 0.9300 . ? 
C36 C41 1.412(5) . ? 
C36 C37 1.425(5) . ? 
C37 C38 1.354(4) . ? 
C37 H37 0.9300 . ? 
C38 C39 1.428(5) . ? 
C38 H38 0.9300 . ? 
C39 C40 1.425(4) . ? 
C40 C41 1.428(5) . ? 
 
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 
C6 C1 O1 123.6(3) . . ? 
C6 C1 C2 121.6(3) . . ? 
O1 C1 C2 114.8(3) . . ? 
C3 C2 C1 120.0(3) . . ? 
C3 C2 H2 120.0 . . ? 
C1 C2 H2 120.0 . . ? 
C2 C3 C4 119.2(3) . . ? 
C2 C3 H3 120.4 . . ? 
C4 C3 H3 120.4 . . ? 
C5 C4 C3 120.0(4) . . ? 
C5 C4 H4 120.0 . . ? 
C3 C4 H4 120.0 . . ? 
C4 C5 C6 122.2(3) . . ? 
C4 C5 H5 118.9 . . ? 
C6 C5 H5 118.9 . . ? 
C1 C6 C5 116.9(3) . . ? 
C1 C6 C7 122.4(3) . . ? 
C5 C6 C7 120.6(3) . . ? 
C6 C7 C8 110.0(2) . . ? 
C6 C7 C25 112.0(2) . . ? 
C8 C7 C25 110.8(2) . . ? 
C6 C7 C14 111.0(2) . . ? 
C8 C7 C14 112.2(2) . . ? 
C25 C7 C14 100.5(2) . . ? 
C13 C8 C9 116.9(3) . . ? 
C13 C8 C7 122.4(3) . . ? 
C9 C8 C7 120.7(3) . . ? 
C10 C9 C8 121.9(3) . . ? 
C10 C9 H9 119.0 . . ? 
C8 C9 H9 119.0 . . ? 
C9 C10 C11 119.8(4) . . ? 
C9 C10 H10 120.1 . . ? 
C11 C10 H10 120.1 . . ? 
C12 C11 C10 119.6(4) . . ? 
C12 C11 H11 120.2 . . ? 
C10 C11 H11 120.2 . . ? 
C11 C12 C13 119.5(3) . . ? 
C11 C12 H12 120.2 . . ? 
C13 C12 H12 120.2 . . ? 
C8 C13 O1 123.4(3) . . ? 
C8 C13 C12 122.2(3) . . ? 
O1 C13 C12 114.4(3) . . ? 
C15 C14 C19 121.2(3) . . ? 
C15 C14 C7 127.7(3) . . ? 
C19 C14 C7 111.0(3) . . ? 
C14 C15 C16 118.8(3) . . ? 
C14 C15 H15 120.6 . . ? 
C16 C15 H15 120.6 . . ? 
C17 C16 C15 120.3(3) . . ? 
C17 C16 H16 119.8 . . ? 
C15 C16 H16 119.8 . . ? 
C18 C17 C16 120.9(3) . . ? 
C18 C17 H17 119.5 . . ? 
C16 C17 H17 119.5 . . ? 
C17 C18 C19 118.8(3) . . ? 
C17 C18 H18 120.6 . . ? 
C19 C18 H18 120.6 . . ? 
C14 C19 C18 119.8(3) . . ? 
C14 C19 C20 108.9(2) . . ? 
C18 C19 C20 131.3(3) . . ? 
C21 C20 C25 119.2(3) . . ? 
C21 C20 C19 132.7(3) . . ? 
C25 C20 C19 108.1(3) . . ? 
C22 C21 C20 119.3(3) . . ? 
C22 C21 H21 120.3 . . ? 
C20 C21 H21 120.3 . . ? 
C21 C22 C23 122.1(3) . . ? 
C21 C22 H22 118.9 . . ? 
C23 C22 H22 118.9 . . ? 
C24 C23 C22 117.7(3) . . ? 
C24 C23 C26 122.0(3) . . ? 
C22 C23 C26 120.3(3) . . ? 
C25 C24 C23 120.9(3) . . ? 
C25 C24 H24 119.6 . . ? 
C23 C24 H24 119.6 . . ? 
C24 C25 C20 120.8(3) . . ? 
C24 C25 C7 127.8(3) . . ? 
C20 C25 C7 111.5(3) . . ? 
C27 C26 C39 119.1(3) . . ? 
C27 C26 C23 119.4(3) . . ? 
C39 C26 C23 121.5(3) . . ? 
C28 C27 C26 121.8(3) . . ? 
C28 C27 H27 119.1 . . ? 
C26 C27 H27 119.1 . . ? 
C27 C28 C29 120.6(4) . . ? 
C27 C28 H28 119.7 . . ? 
C29 C28 H28 119.7 . . ? 
C40 C29 C28 118.8(3) . . ? 
C40 C29 C30 120.0(3) . . ? 
C28 C29 C30 121.2(4) . . ? 
C31 C30 C29 120.0(4) . . ? 
C31 C30 H30 120.0 . . ? 
C29 C30 H30 120.0 . . ? 
C30 C31 C32 122.7(4) . . ? 
C30 C31 H31 118.6 . . ? 
C32 C31 H31 118.6 . . ? 
C33 C32 C41 119.2(4) . . ? 
C33 C32 C31 123.1(4) . . ? 
C41 C32 C31 117.7(4) . . ? 
C34 C33 C32 120.9(4) . . ? 
C34 C33 H33 119.6 . . ? 
C32 C33 H33 119.6 . . ? 
C33 C34 C35 120.8(4) . . ? 
C33 C34 H34 119.6 . . ? 
C35 C34 H34 119.6 . . ? 
C34 C35 C36 120.3(4) . . ? 
C34 C35 H35 119.9 . . ? 
C36 C35 H35 119.9 . . ? 
C35 C36 C41 119.2(4) . . ? 
C35 C36 C37 121.9(4) . . ? 
C41 C36 C37 118.8(3) . . ? 
C38 C37 C36 121.2(4) . . ? 
C38 C37 H37 119.4 . . ? 
C36 C37 H37 119.4 . . ? 
C37 C38 C39 121.9(3) . . ? 
C37 C38 H38 119.0 . . ? 
C39 C38 H38 119.0 . . ? 
C26 C39 C40 118.7(3) . . ? 
C26 C39 C38 123.3(3) . . ? 
C40 C39 C38 118.0(3) . . ? 
C29 C40 C39 120.9(3) . . ? 
C29 C40 C41 119.2(3) . . ? 
C39 C40 C41 119.9(3) . . ? 
C36 C41 C32 119.7(3) . . ? 
C36 C41 C40 120.1(3) . . ? 
C32 C41 C40 120.2(4) . . ? 
C1 O1 C13 117.6(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.980 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.980 
_refine_diff_density_max    0.229 
_refine_diff_density_min   -0.227 
_refine_diff_density_rms    0.054 
