 
data_mo_gg1627s 
  
_audit_creation_method            SHELXL-2014/6 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C24 H34 O' 
_chemical_formula_sum 
 'C24 H34 O' 
_chemical_formula_weight          338.51 
  
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' 
  
_space_group_crystal_system       orthorhombic 
_space_group_IT_number            61 
_space_group_name_H-M_alt         'P b c a' 
_space_group_name_Hall            '-P 2ac 2ab' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x-1/2, y-1/2, z' 
  
_cell_length_a                    7.6784(10) 
_cell_length_b                    20.557(3) 
_cell_length_c                    24.693(4) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      3897.7(9) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     2749 
_cell_measurement_theta_min       2.58 
_cell_measurement_theta_max       29.83 
  
_exptl_crystal_description        platelet 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.154 
_exptl_crystal_F_000              1488 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.2 
_exptl_crystal_size_mid           0.2 
_exptl_crystal_size_min           0.05 
_exptl_absorpt_coefficient_mu     0.068 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.69 
_exptl_absorpt_correction_T_max   0.74 
_exptl_absorpt_process_details    'SADABS V2014/2 (Bruker AXS Inc.)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'Sealed Mo X-Ray Tube' 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  8.3333 
_diffrn_reflns_number             42115 
_diffrn_reflns_av_unetI/netI      0.0454 
_diffrn_reflns_av_R_equivalents   0.0499 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -28 
_diffrn_reflns_limit_k_max        28 
_diffrn_reflns_limit_l_min        -34 
_diffrn_reflns_limit_l_max        33 
_diffrn_reflns_theta_min          1.981 
_diffrn_reflns_theta_max          30.542 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.969 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max    0.969 
_diffrn_reflns_Laue_measured_fraction_full   0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.969 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_reflns_number_total              5780 
_reflns_number_gt                 4539 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0658P)²+2.2173P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          5780 
_refine_ls_number_parameters      230 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0739 
_refine_ls_R_factor_gt            0.0548 
_refine_ls_wR_factor_ref          0.1448 
_refine_ls_wR_factor_gt           0.1354 
_refine_ls_goodness_of_fit_ref    1.035 
_refine_ls_restrained_S_all       1.035 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
O1 O 0.97759(13) 0.41424(5) 0.31950(4) 0.0221(2) Uani 1 1 d . . . . . 
C1 C 0.63137(17) 0.51839(6) 0.28643(5) 0.0154(3) Uani 1 1 d . . . . . 
H1 H 0.5726 0.4860 0.2659 0.018 Uiso 1 1 calc R U . . . 
C2 C 0.57788(17) 0.58259(6) 0.28244(5) 0.0152(2) Uani 1 1 d . . . . . 
H2 H 0.4855 0.5940 0.2587 0.018 Uiso 1 1 calc R U . . . 
C3 C 0.65959(16) 0.63043(6) 0.31326(5) 0.0124(2) Uani 1 1 d . . . . . 
C4 C 0.79626(16) 0.61172(6) 0.34705(5) 0.0131(2) Uani 1 1 d . . . . . 
H4 H 0.8519 0.6442 0.3683 0.016 Uiso 1 1 calc R U . . . 
C5 C 0.85553(16) 0.54774(6) 0.35129(5) 0.0125(2) Uani 1 1 d . . . . . 
C6 C 0.77005(17) 0.50006(6) 0.32001(5) 0.0133(2) Uani 1 1 d . . . . . 
C7 C 0.82366(18) 0.42991(6) 0.32071(5) 0.0156(3) Uani 1 1 d . . . . . 
C8 C 0.68232(18) 0.37815(6) 0.32262(5) 0.0161(3) Uani 1 1 d . . . . . 
H8A H 0.7342 0.3361 0.3117 0.019 Uiso 1 1 calc R U . . . 
H8B H 0.5921 0.3893 0.2955 0.019 Uiso 1 1 calc R U . . . 
C9 C 0.59258(17) 0.36910(6) 0.37831(5) 0.0131(2) Uani 1 1 d . . . . . 
C10 C 0.47548(17) 0.42692(6) 0.39358(5) 0.0147(2) Uani 1 1 d . . . . . 
H10A H 0.3881 0.4341 0.3647 0.018 Uiso 1 1 calc R U . . . 
H10B H 0.5471 0.4668 0.3968 0.018 Uiso 1 1 calc R U . . . 
C11 C 0.38227(17) 0.41374(6) 0.44759(5) 0.0161(3) Uani 1 1 d . . . . . 
H11 H 0.3071 0.4518 0.4570 0.019 Uiso 1 1 calc R U . . . 
C12 C 0.26872(17) 0.35267(6) 0.44250(6) 0.0177(3) Uani 1 1 d . . . . . 
H12A H 0.2074 0.3445 0.4771 0.021 Uiso 1 1 calc R U . . . 
H12B H 0.1803 0.3591 0.4138 0.021 Uiso 1 1 calc R U . . . 
C13 C 0.38474(18) 0.29441(6) 0.42838(5) 0.0165(3) Uani 1 1 d . . . . . 
H13 H 0.3114 0.2544 0.4249 0.020 Uiso 1 1 calc R U . . . 
C14 C 0.52128(19) 0.28417(7) 0.47273(6) 0.0188(3) Uani 1 1 d . . . . . 
H14A H 0.5954 0.2463 0.4636 0.023 Uiso 1 1 calc R U . . . 
H14B H 0.4628 0.2752 0.5077 0.023 Uiso 1 1 calc R U . . . 
C15 C 0.63432(18) 0.34548(7) 0.47785(5) 0.0186(3) Uani 1 1 d . . . . . 
H15 H 0.7229 0.3390 0.5070 0.022 Uiso 1 1 calc R U . . . 
C16 C 0.72701(17) 0.35860(6) 0.42386(5) 0.0171(3) Uani 1 1 d . . . . . 
H16A H 0.8028 0.3212 0.4147 0.021 Uiso 1 1 calc R U . . . 
H16B H 0.8014 0.3977 0.4273 0.021 Uiso 1 1 calc R U . . . 
C17 C 0.47703(17) 0.30805(6) 0.37427(5) 0.0149(2) Uani 1 1 d . . . . . 
H17A H 0.3889 0.3144 0.3455 0.018 Uiso 1 1 calc R U . . . 
H17B H 0.5497 0.2701 0.3643 0.018 Uiso 1 1 calc R U . . . 
C18 C 0.51792(18) 0.40369(7) 0.49226(5) 0.0184(3) Uani 1 1 d . . . . . 
H18A H 0.4586 0.3956 0.5272 0.022 Uiso 1 1 calc R U . . . 
H18B H 0.5900 0.4433 0.4961 0.022 Uiso 1 1 calc R U . . . 
C19 C 0.60458(17) 0.70125(6) 0.31247(5) 0.0145(2) Uani 1 1 d . . . . . 
H19 H 0.7107 0.7277 0.3206 0.017 Uiso 1 1 calc R U . . . 
C20 C 0.5354(2) 0.72396(7) 0.25769(6) 0.0262(3) Uani 1 1 d . . . . . 
H20A H 0.6218 0.7145 0.2295 0.039 Uiso 1 1 calc R U . . . 
H20B H 0.5134 0.7709 0.2589 0.039 Uiso 1 1 calc R U . . . 
H20C H 0.4267 0.7010 0.2494 0.039 Uiso 1 1 calc R U . . . 
C21 C 0.4729(2) 0.71525(7) 0.35704(6) 0.0245(3) Uani 1 1 d . . . . . 
H21A H 0.3658 0.6907 0.3501 0.037 Uiso 1 1 calc R U . . . 
H21B H 0.4466 0.7619 0.3577 0.037 Uiso 1 1 calc R U . . . 
H21C H 0.5215 0.7022 0.3921 0.037 Uiso 1 1 calc R U . . . 
C22 C 1.00679(16) 0.53368(6) 0.38941(5) 0.0136(2) Uani 1 1 d . . . . . 
H22 H 1.0182 0.4854 0.3931 0.016 Uiso 1 1 calc R U . . . 
C23 C 0.9759(2) 0.56238(9) 0.44584(6) 0.0284(3) Uani 1 1 d . . . . . 
H23A H 1.0690 0.5482 0.4703 0.043 Uiso 1 1 calc R U . . . 
H23B H 0.8634 0.5473 0.4597 0.043 Uiso 1 1 calc R U . . . 
H23C H 0.9755 0.6100 0.4436 0.043 Uiso 1 1 calc R U . . . 
C24 C 1.17648(18) 0.55998(8) 0.36564(6) 0.0247(3) Uani 1 1 d . . . . . 
H24A H 1.1638 0.6066 0.3582 0.037 Uiso 1 1 calc R U . . . 
H24B H 1.2030 0.5369 0.3319 0.037 Uiso 1 1 calc R U . . . 
H24C H 1.2714 0.5533 0.3916 0.037 Uiso 1 1 calc R U . . . 
  
  
_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 
O1 C7 1.2254(17) . ? 
C1 C2 1.3858(18) . ? 
C1 C6 1.4012(18) . ? 
C1 H1 0.9500 . ? 
C2 C3 1.3928(17) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.3947(17) . ? 
C3 C19 1.5160(17) . ? 
C4 C5 1.3957(16) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.4099(17) . ? 
C5 C22 1.5227(17) . ? 
C6 C7 1.4998(17) . ? 
C7 C8 1.5204(18) . ? 
C8 C9 1.5492(17) . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C9 C10 1.5373(17) . ? 
C9 C17 1.5402(17) . ? 
C9 C16 1.5418(18) . ? 
C10 C11 1.5377(18) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 C18 1.5311(19) . ? 
C11 C12 1.5336(18) . ? 
C11 H11 1.0000 . ? 
C12 C13 1.5329(19) . ? 
C12 H12A 0.9900 . ? 
C12 H12B 0.9900 . ? 
C13 C14 1.5307(19) . ? 
C13 C17 1.5383(18) . ? 
C13 H13 1.0000 . ? 
C14 C15 1.5355(19) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 C16 1.5352(19) . ? 
C15 C18 1.535(2) . ? 
C15 H15 1.0000 . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 H17A 0.9900 . ? 
C17 H17B 0.9900 . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 C21 1.5219(19) . ? 
C19 C20 1.5264(19) . ? 
C19 H19 1.0000 . ? 
C20 H20A 0.9800 . ? 
C20 H20B 0.9800 . ? 
C20 H20C 0.9800 . ? 
C21 H21A 0.9800 . ? 
C21 H21B 0.9800 . ? 
C21 H21C 0.9800 . ? 
C22 C24 1.5279(19) . ? 
C22 C23 1.532(2) . ? 
C22 H22 1.0000 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
  
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 C1 C6 121.57(12) . . ? 
C2 C1 H1 119.2 . . ? 
C6 C1 H1 119.2 . . ? 
C1 C2 C3 120.00(12) . . ? 
C1 C2 H2 120.0 . . ? 
C3 C2 H2 120.0 . . ? 
C2 C3 C4 118.11(11) . . ? 
C2 C3 C19 123.06(11) . . ? 
C4 C3 C19 118.83(11) . . ? 
C3 C4 C5 123.38(11) . . ? 
C3 C4 H4 118.3 . . ? 
C5 C4 H4 118.3 . . ? 
C4 C5 C6 117.53(11) . . ? 
C4 C5 C22 118.29(11) . . ? 
C6 C5 C22 124.18(11) . . ? 
C1 C6 C5 119.40(11) . . ? 
C1 C6 C7 118.29(11) . . ? 
C5 C6 C7 122.30(11) . . ? 
O1 C7 C6 121.14(12) . . ? 
O1 C7 C8 120.35(12) . . ? 
C6 C7 C8 118.51(11) . . ? 
C7 C8 C9 115.41(10) . . ? 
C7 C8 H8A 108.4 . . ? 
C9 C8 H8A 108.4 . . ? 
C7 C8 H8B 108.4 . . ? 
C9 C8 H8B 108.4 . . ? 
H8A C8 H8B 107.5 . . ? 
C10 C9 C17 108.00(10) . . ? 
C10 C9 C16 108.72(10) . . ? 
C17 C9 C16 108.59(10) . . ? 
C10 C9 C8 112.64(10) . . ? 
C17 C9 C8 107.25(10) . . ? 
C16 C9 C8 111.50(11) . . ? 
C9 C10 C11 110.41(10) . . ? 
C9 C10 H10A 109.6 . . ? 
C11 C10 H10A 109.6 . . ? 
C9 C10 H10B 109.6 . . ? 
C11 C10 H10B 109.6 . . ? 
H10A C10 H10B 108.1 . . ? 
C18 C11 C12 109.59(11) . . ? 
C18 C11 C10 109.39(11) . . ? 
C12 C11 C10 109.75(10) . . ? 
C18 C11 H11 109.4 . . ? 
C12 C11 H11 109.4 . . ? 
C10 C11 H11 109.4 . . ? 
C13 C12 C11 109.14(11) . . ? 
C13 C12 H12A 109.9 . . ? 
C11 C12 H12A 109.9 . . ? 
C13 C12 H12B 109.9 . . ? 
C11 C12 H12B 109.9 . . ? 
H12A C12 H12B 108.3 . . ? 
C14 C13 C12 110.04(11) . . ? 
C14 C13 C17 109.33(11) . . ? 
C12 C13 C17 108.84(11) . . ? 
C14 C13 H13 109.5 . . ? 
C12 C13 H13 109.5 . . ? 
C17 C13 H13 109.5 . . ? 
C13 C14 C15 109.46(11) . . ? 
C13 C14 H14A 109.8 . . ? 
C15 C14 H14A 109.8 . . ? 
C13 C14 H14B 109.8 . . ? 
C15 C14 H14B 109.8 . . ? 
H14A C14 H14B 108.2 . . ? 
C16 C15 C18 109.52(11) . . ? 
C16 C15 C14 109.56(11) . . ? 
C18 C15 C14 109.26(11) . . ? 
C16 C15 H15 109.5 . . ? 
C18 C15 H15 109.5 . . ? 
C14 C15 H15 109.5 . . ? 
C15 C16 C9 110.35(11) . . ? 
C15 C16 H16A 109.6 . . ? 
C9 C16 H16A 109.6 . . ? 
C15 C16 H16B 109.6 . . ? 
C9 C16 H16B 109.6 . . ? 
H16A C16 H16B 108.1 . . ? 
C13 C17 C9 110.96(10) . . ? 
C13 C17 H17A 109.4 . . ? 
C9 C17 H17A 109.4 . . ? 
C13 C17 H17B 109.4 . . ? 
C9 C17 H17B 109.4 . . ? 
H17A C17 H17B 108.0 . . ? 
C11 C18 C15 109.53(11) . . ? 
C11 C18 H18A 109.8 . . ? 
C15 C18 H18A 109.8 . . ? 
C11 C18 H18B 109.8 . . ? 
C15 C18 H18B 109.8 . . ? 
H18A C18 H18B 108.2 . . ? 
C3 C19 C21 110.95(11) . . ? 
C3 C19 C20 113.70(11) . . ? 
C21 C19 C20 110.61(12) . . ? 
C3 C19 H19 107.1 . . ? 
C21 C19 H19 107.1 . . ? 
C20 C19 H19 107.1 . . ? 
C19 C20 H20A 109.5 . . ? 
C19 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
C19 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
C19 C21 H21A 109.5 . . ? 
C19 C21 H21B 109.5 . . ? 
H21A C21 H21B 109.5 . . ? 
C19 C21 H21C 109.5 . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
C5 C22 C24 110.23(11) . . ? 
C5 C22 C23 111.79(11) . . ? 
C24 C22 C23 110.20(12) . . ? 
C5 C22 H22 108.2 . . ? 
C24 C22 H22 108.2 . . ? 
C23 C22 H22 108.2 . . ? 
C22 C23 H23A 109.5 . . ? 
C22 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C22 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C22 C24 H24A 109.5 . . ? 
C22 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C22 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
  
_refine_diff_density_max    0.495 
_refine_diff_density_min   -0.282 
_refine_diff_density_rms    0.058 
  
_shelxl_version_number 2014/6 
  
  
  
