 
data_cu_d8v18103_0m 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C19 H20 O4' 
_chemical_formula_weight          312.35 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       orthorhombic 
_space_group_IT_number            19 
_space_group_name_H-M_alt         'P 21 21 21' 
_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' 
  
_cell_length_a                    7.0950(2) 
_cell_length_b                    9.6876(2) 
_cell_length_c                    22.3117(5) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      1533.56(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     9815 
_cell_measurement_theta_min       11.900 
_cell_measurement_theta_max       140.020 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.353 
_exptl_crystal_F_000              664 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.200 
_exptl_crystal_size_mid           0.170 
_exptl_crystal_size_min           0.120 
_exptl_absorpt_coefficient_mu     0.766 
_shelx_estimated_absorpt_T_min    0.862 
_shelx_estimated_absorpt_T_max    0.914 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6462 
_exptl_absorpt_correction_T_max   0.7456 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             27589 
_diffrn_reflns_av_unetI/netI      0.0193 
_diffrn_reflns_av_R_equivalents   0.0438 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          6.547 
_diffrn_reflns_theta_max          66.979 
_diffrn_reflns_theta_full         67.679 
_diffrn_measured_fraction_theta_max   0.994 
_diffrn_measured_fraction_theta_full  0.979 
_diffrn_reflns_Laue_measured_fraction_max    0.994 
_diffrn_reflns_Laue_measured_fraction_full   0.979 
_diffrn_reflns_point_group_measured_fraction_max   0.996 
_diffrn_reflns_point_group_measured_fraction_full  0.980 
_reflns_number_total              2731 
_reflns_number_gt                 2620 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.709 
_reflns_Friedel_fraction_max      0.999 
_reflns_Friedel_fraction_full     0.982 
  
_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-2013 (Sheldrick, 2013)' 
_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)+(0.0518P)²+0.1587P] 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      SHELXL 
_refine_ls_extinction_coef        0.0071(18) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1050 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
; 
_refine_ls_abs_structure_Flack    -0.04(6) 
_chemical_absolute_configuration  ad 
_refine_ls_number_reflns          2731 
_refine_ls_number_parameters      212 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0345 
_refine_ls_R_factor_gt            0.0329 
_refine_ls_wR_factor_ref          0.0910 
_refine_ls_wR_factor_gt           0.0892 
_refine_ls_goodness_of_fit_ref    1.052 
_refine_ls_restrained_S_all       1.052 
_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_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 0.8543(4) 0.5579(3) 0.21925(8) 0.1020(8) Uani 1 1 d . . . . . 
O2 O 0.8169(3) 0.7043(2) 0.29391(8) 0.0817(6) Uani 1 1 d . . . . . 
O3 O 0.7936(3) 0.05102(19) 0.54347(9) 0.0752(5) Uani 1 1 d . . . . . 
O4 O 1.0514(3) 0.65412(17) 0.49253(8) 0.0664(5) Uani 1 1 d . . . . . 
H4 H 1.1397 0.6065 0.4809 0.100 Uiso 1 1 calc R U . . . 
C1 C 0.9124(4) 0.6281(2) 0.39181(10) 0.0566(6) Uani 1 1 d . . . . . 
H1 H 1.0379 0.6654 0.3832 0.068 Uiso 1 1 calc R U . . . 
C2 C 0.7651(5) 0.7111(2) 0.35760(10) 0.0690(7) Uani 1 1 d . . . . . 
H2 H 0.7685 0.8074 0.3710 0.083 Uiso 1 1 calc R U . . . 
C3 C 0.5681(4) 0.6563(3) 0.36372(12) 0.0702(7) Uani 1 1 d . . . . . 
H3A H 0.4811 0.7158 0.3424 0.084 Uiso 1 1 calc R U . . . 
H3B H 0.5320 0.6552 0.4057 0.084 Uiso 1 1 calc R U . . . 
C4 C 0.5576(3) 0.5090(2) 0.33797(10) 0.0568(5) Uani 1 1 d . . . . . 
H4A H 0.5218 0.4463 0.3705 0.068 Uiso 1 1 calc R U . . . 
C5 C 0.7575(3) 0.4678(2) 0.31619(9) 0.0525(5) Uani 1 1 d . . . . . 
C6 C 0.7725(4) 0.3193(3) 0.29382(10) 0.0677(6) Uani 1 1 d . . . . . 
H6A H 0.6803 0.3047 0.2623 0.081 Uiso 1 1 calc R U . . . 
H6B H 0.8966 0.3050 0.2767 0.081 Uiso 1 1 calc R U . . . 
C7 C 0.7402(5) 0.2148(3) 0.34320(11) 0.0793(8) Uani 1 1 d . . . . . 
H7A H 0.8145 0.1337 0.3336 0.095 Uiso 1 1 calc R U . . . 
H7B H 0.6088 0.1874 0.3415 0.095 Uiso 1 1 calc R U . . . 
C8 C 0.7837(3) 0.2537(2) 0.40800(9) 0.0514(5) Uani 1 1 d . . . . . 
C9 C 0.8366(3) 0.3938(2) 0.42010(9) 0.0460(5) Uani 1 1 d . . . . . 
C10 C 0.8998(3) 0.4802(2) 0.36818(9) 0.0500(5) Uani 1 1 d . . . . . 
H10 H 1.0245 0.4495 0.3548 0.060 Uiso 1 1 calc R U . . . 
C11 C 0.8283(3) 0.4687(2) 0.47178(9) 0.0474(5) Uani 1 1 d . . . . . 
C12 C 0.7774(3) 0.4225(2) 0.53067(9) 0.0541(5) Uani 1 1 d . . . . . 
C13 C 0.7641(3) 0.2888(2) 0.54789(10) 0.0576(5) Uani 1 1 d . . . . . 
H13 H 0.7399 0.2770 0.5885 0.069 Uiso 1 1 calc R U . . . 
C14 C 0.7807(3) 0.1611(2) 0.51485(10) 0.0557(5) Uani 1 1 d . . . . . 
C15 C 0.7626(3) 0.1544(2) 0.45026(11) 0.0570(5) Uani 1 1 d . . . . . 
H15 H 0.7313 0.0677 0.4353 0.068 Uiso 1 1 calc R U . . . 
C16 C 0.7419(5) 0.5321(3) 0.57737(11) 0.0822(9) Uani 1 1 d . . . . . 
H16A H 0.7009 0.4893 0.6139 0.123 Uiso 1 1 calc R U . . . 
H16B H 0.6462 0.5942 0.5633 0.123 Uiso 1 1 calc R U . . . 
H16C H 0.8562 0.5826 0.5846 0.123 Uiso 1 1 calc R U . . . 
C18 C 0.8135(4) 0.5752(3) 0.27087(10) 0.0708(7) Uani 1 1 d . . . . . 
C19 C 0.4091(4) 0.4972(3) 0.28850(13) 0.0811(8) Uani 1 1 d . . . . . 
H19A H 0.2915 0.5337 0.3027 0.122 Uiso 1 1 calc R U . . . 
H19B H 0.3932 0.4020 0.2777 0.122 Uiso 1 1 calc R U . . . 
H19C H 0.4496 0.5487 0.2540 0.122 Uiso 1 1 calc R U . . . 
C20 C 0.8853(3) 0.6180(2) 0.46024(9) 0.0538(5) Uani 1 1 d . . . . . 
H20 H 0.7822 0.6791 0.4724 0.065 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 C18 1.199(3) . ? 
O2 C18 1.352(3) . ? 
O2 C2 1.470(3) . ? 
O3 C14 1.246(3) . ? 
O4 C20 1.425(3) . ? 
O4 H4 0.8200 . ? 
C1 C2 1.524(4) . ? 
C1 C10 1.529(3) . ? 
C1 C20 1.542(3) . ? 
C1 H1 0.9800 . ? 
C2 C3 1.501(4) . ? 
C2 H2 0.9800 . ? 
C3 C4 1.540(3) . ? 
C3 H3A 0.9700 . ? 
C3 H3B 0.9700 . ? 
C4 C19 1.530(3) . ? 
C4 C5 1.551(3) . ? 
C4 H4A 0.9800 . ? 
C5 C18 1.504(3) . ? 
C5 C6 1.526(3) . ? 
C5 C10 1.543(3) . ? 
C6 C7 1.514(4) . ? 
C6 H6A 0.9700 . ? 
C6 H6B 0.9700 . ? 
C7 C8 1.525(3) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C8 C15 1.355(3) . ? 
C8 C9 1.434(3) . ? 
C9 C11 1.364(3) . ? 
C9 C10 1.498(3) . ? 
C10 H10 0.9800 . ? 
C11 C12 1.434(3) . ? 
C11 C20 1.523(3) . ? 
C12 C13 1.355(3) . ? 
C12 C16 1.509(3) . ? 
C13 C14 1.445(3) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.448(3) . ? 
C15 H15 0.9300 . ? 
C16 H16A 0.9600 . ? 
C16 H16B 0.9600 . ? 
C16 H16C 0.9600 . ? 
C19 H19A 0.9600 . ? 
C19 H19B 0.9600 . ? 
C19 H19C 0.9600 . ? 
C20 H20 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 
C18 O2 C2 113.88(18) . . ? 
C20 O4 H4 109.5 . . ? 
C2 C1 C10 106.37(19) . . ? 
C2 C1 C20 116.4(2) . . ? 
C10 C1 C20 105.93(17) . . ? 
C2 C1 H1 109.3 . . ? 
C10 C1 H1 109.3 . . ? 
C20 C1 H1 109.3 . . ? 
O2 C2 C3 107.8(2) . . ? 
O2 C2 C1 106.8(2) . . ? 
C3 C2 C1 113.96(19) . . ? 
O2 C2 H2 109.4 . . ? 
C3 C2 H2 109.4 . . ? 
C1 C2 H2 109.4 . . ? 
C2 C3 C4 109.8(2) . . ? 
C2 C3 H3A 109.7 . . ? 
C4 C3 H3A 109.7 . . ? 
C2 C3 H3B 109.7 . . ? 
C4 C3 H3B 109.7 . . ? 
H3A C3 H3B 108.2 . . ? 
C19 C4 C3 111.8(2) . . ? 
C19 C4 C5 112.6(2) . . ? 
C3 C4 C5 108.1(2) . . ? 
C19 C4 H4A 108.1 . . ? 
C3 C4 H4A 108.1 . . ? 
C5 C4 H4A 108.1 . . ? 
C18 C5 C6 114.42(19) . . ? 
C18 C5 C10 106.19(18) . . ? 
C6 C5 C10 105.85(19) . . ? 
C18 C5 C4 105.9(2) . . ? 
C6 C5 C4 114.1(2) . . ? 
C10 C5 C4 110.06(16) . . ? 
C7 C6 C5 112.46(18) . . ? 
C7 C6 H6A 109.1 . . ? 
C5 C6 H6A 109.1 . . ? 
C7 C6 H6B 109.1 . . ? 
C5 C6 H6B 109.1 . . ? 
H6A C6 H6B 107.8 . . ? 
C6 C7 C8 119.6(2) . . ? 
C6 C7 H7A 107.4 . . ? 
C8 C7 H7A 107.4 . . ? 
C6 C7 H7B 107.4 . . ? 
C8 C7 H7B 107.4 . . ? 
H7A C7 H7B 107.0 . . ? 
C15 C8 C9 124.7(2) . . ? 
C15 C8 C7 117.5(2) . . ? 
C9 C8 C7 117.73(19) . . ? 
C11 C9 C8 130.7(2) . . ? 
C11 C9 C10 111.70(18) . . ? 
C8 C9 C10 117.48(18) . . ? 
C9 C10 C1 105.91(16) . . ? 
C9 C10 C5 110.01(17) . . ? 
C1 C10 C5 111.71(18) . . ? 
C9 C10 H10 109.7 . . ? 
C1 C10 H10 109.7 . . ? 
C5 C10 H10 109.7 . . ? 
C9 C11 C12 128.3(2) . . ? 
C9 C11 C20 110.53(18) . . ? 
C12 C11 C20 121.18(18) . . ? 
C13 C12 C11 125.1(2) . . ? 
C13 C12 C16 117.7(2) . . ? 
C11 C12 C16 117.1(2) . . ? 
C12 C13 C14 132.0(2) . . ? 
C12 C13 H13 114.0 . . ? 
C14 C13 H13 114.0 . . ? 
O3 C14 C13 118.5(2) . . ? 
O3 C14 C15 118.5(2) . . ? 
C13 C14 C15 122.61(19) . . ? 
C8 C15 C14 130.6(2) . . ? 
C8 C15 H15 114.7 . . ? 
C14 C15 H15 114.7 . . ? 
C12 C16 H16A 109.5 . . ? 
C12 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C12 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
O1 C18 O2 119.3(2) . . ? 
O1 C18 C5 127.8(3) . . ? 
O2 C18 C5 112.87(19) . . ? 
C4 C19 H19A 109.5 . . ? 
C4 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C4 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
O4 C20 C11 111.56(18) . . ? 
O4 C20 C1 112.44(19) . . ? 
C11 C20 C1 105.11(16) . . ? 
O4 C20 H20 109.2 . . ? 
C11 C20 H20 109.2 . . ? 
C1 C20 H20 109.2 . . ? 
  
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 
C18 O2 C2 C3 -60.2(3) . . . . ? 
C18 O2 C2 C1 62.6(3) . . . . ? 
C10 C1 C2 O2 -61.2(2) . . . . ? 
C20 C1 C2 O2 -178.90(18) . . . . ? 
C10 C1 C2 C3 57.7(3) . . . . ? 
C20 C1 C2 C3 -60.0(3) . . . . ? 
O2 C2 C3 C4 56.5(2) . . . . ? 
C1 C2 C3 C4 -61.8(3) . . . . ? 
C2 C3 C4 C19 -123.0(2) . . . . ? 
C2 C3 C4 C5 1.5(3) . . . . ? 
C19 C4 C5 C18 66.3(2) . . . . ? 
C3 C4 C5 C18 -57.7(2) . . . . ? 
C19 C4 C5 C6 -60.5(3) . . . . ? 
C3 C4 C5 C6 175.48(18) . . . . ? 
C19 C4 C5 C10 -179.3(2) . . . . ? 
C3 C4 C5 C10 56.7(2) . . . . ? 
C18 C5 C6 C7 172.3(3) . . . . ? 
C10 C5 C6 C7 55.7(3) . . . . ? 
C4 C5 C6 C7 -65.5(3) . . . . ? 
C5 C6 C7 C8 -26.8(4) . . . . ? 
C6 C7 C8 C15 -176.4(3) . . . . ? 
C6 C7 C8 C9 6.0(4) . . . . ? 
C15 C8 C9 C11 -19.8(4) . . . . ? 
C7 C8 C9 C11 157.6(3) . . . . ? 
C15 C8 C9 C10 165.1(2) . . . . ? 
C7 C8 C9 C10 -17.4(3) . . . . ? 
C11 C9 C10 C1 -5.9(2) . . . . ? 
C8 C9 C10 C1 170.1(2) . . . . ? 
C11 C9 C10 C5 -126.75(19) . . . . ? 
C8 C9 C10 C5 49.2(2) . . . . ? 
C2 C1 C10 C9 -115.65(19) . . . . ? 
C20 C1 C10 C9 8.8(2) . . . . ? 
C2 C1 C10 C5 4.1(2) . . . . ? 
C20 C1 C10 C5 128.53(19) . . . . ? 
C18 C5 C10 C9 170.51(19) . . . . ? 
C6 C5 C10 C9 -67.5(2) . . . . ? 
C4 C5 C10 C9 56.3(2) . . . . ? 
C18 C5 C10 C1 53.2(2) . . . . ? 
C6 C5 C10 C1 175.20(18) . . . . ? 
C4 C5 C10 C1 -61.0(2) . . . . ? 
C8 C9 C11 C12 5.8(4) . . . . ? 
C10 C9 C11 C12 -178.9(2) . . . . ? 
C8 C9 C11 C20 -175.0(2) . . . . ? 
C10 C9 C11 C20 0.3(3) . . . . ? 
C9 C11 C12 C13 14.0(4) . . . . ? 
C20 C11 C12 C13 -165.1(2) . . . . ? 
C9 C11 C12 C16 -168.0(3) . . . . ? 
C20 C11 C12 C16 12.8(3) . . . . ? 
C11 C12 C13 C14 -5.2(4) . . . . ? 
C16 C12 C13 C14 176.9(3) . . . . ? 
C12 C13 C14 O3 168.1(3) . . . . ? 
C12 C13 C14 C15 -18.7(4) . . . . ? 
C9 C8 C15 C14 1.8(4) . . . . ? 
C7 C8 C15 C14 -175.6(3) . . . . ? 
O3 C14 C15 C8 -165.1(2) . . . . ? 
C13 C14 C15 C8 21.7(4) . . . . ? 
C2 O2 C18 O1 -179.7(3) . . . . ? 
C2 O2 C18 C5 -0.1(3) . . . . ? 
C6 C5 C18 O1 5.8(4) . . . . ? 
C10 C5 C18 O1 122.2(3) . . . . ? 
C4 C5 C18 O1 -120.8(3) . . . . ? 
C6 C5 C18 O2 -173.7(2) . . . . ? 
C10 C5 C18 O2 -57.3(3) . . . . ? 
C4 C5 C18 O2 59.7(3) . . . . ? 
C9 C11 C20 O4 -116.9(2) . . . . ? 
C12 C11 C20 O4 62.4(3) . . . . ? 
C9 C11 C20 C1 5.3(2) . . . . ? 
C12 C11 C20 C1 -175.4(2) . . . . ? 
C2 C1 C20 O4 -129.0(2) . . . . ? 
C10 C1 C20 O4 113.0(2) . . . . ? 
C2 C1 C20 C11 109.4(2) . . . . ? 
C10 C1 C20 C11 -8.5(2) . . . . ? 
  
_refine_diff_density_max    0.123 
_refine_diff_density_min   -0.103 
_refine_diff_density_rms    0.024 
  
_shelxl_version_number 2013-4 
  
  
  
