 
data_g2 
  
_audit_creation_method            SHELXL-2014/6 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C24 H16 Br N O3' 
_chemical_formula_sum 
 'C24 H16 Br N O3' 
_chemical_formula_weight          446.29 
  
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' 
 'Br'  'Br'  -0.2901   2.4595 
 '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   0.0060 
 '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                    5.7034(5) 
_cell_length_b                    11.3752(11) 
_cell_length_c                    29.276(2) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      1899.3(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     3576 
_cell_measurement_theta_min       2.3 
_cell_measurement_theta_max       24.4 
  
_exptl_crystal_description        needle 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.561 
_exptl_crystal_F_000              904 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.260 
_exptl_crystal_size_mid           0.040 
_exptl_crystal_size_min           0.010 
_exptl_absorpt_coefficient_mu     2.191 
_shelx_estimated_absorpt_T_min    0.600 
_shelx_estimated_absorpt_T_max    0.978 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.382 
_exptl_absorpt_correction_T_max   1.000 
_exptl_absorpt_process_details    'X-Area (Stoe & Cie, 2001)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source' 
_diffrn_measurement_device_type   'STOE IPDS II two-circle-diffractometer' 
_diffrn_measurement_method        ω 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             9377 
_diffrn_reflns_av_unetI/netI      0.1834 
_diffrn_reflns_av_R_equivalents   0.1359 
_diffrn_reflns_limit_h_min        -5 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -34 
_diffrn_reflns_limit_l_max        32 
_diffrn_reflns_theta_min          1.921 
_diffrn_reflns_theta_max          24.998 
_diffrn_reflns_theta_full         25.000 
_diffrn_measured_fraction_theta_max   0.999 
_diffrn_measured_fraction_theta_full  0.998 
_diffrn_reflns_Laue_measured_fraction_max    0.999 
_diffrn_reflns_Laue_measured_fraction_full   0.998 
_diffrn_reflns_point_group_measured_fraction_max   0.998 
_diffrn_reflns_point_group_measured_fraction_full  0.997 
_reflns_number_total              3341 
_reflns_number_gt                 1667 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.694 
_reflns_Friedel_fraction_max      0.996 
_reflns_Friedel_fraction_full     0.996 
  
_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        'X-Area (Stoe & Cie, 2001)' 
_computing_cell_refinement        'X-Area (Stoe & Cie, 2001)' 
_computing_data_reduction         'X-Area (Stoe & Cie, 2001)' 
_computing_structure_solution     'SHELXS (Sheldrick, 2008)' 
_computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' 
_computing_molecular_graphics     'XP in SHELXTL-Plus (Sheldrick, 2008)' 
_computing_publication_material   SHELXL 
_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)+(0.0116P)²] 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_abs_structure_details 
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
; 
_refine_ls_abs_structure_Flack    -0.01(3) 
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          3341 
_refine_ls_number_parameters      262 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1305 
_refine_ls_R_factor_gt            0.0547 
_refine_ls_wR_factor_ref          0.1099 
_refine_ls_wR_factor_gt           0.0886 
_refine_ls_goodness_of_fit_ref    0.811 
_refine_ls_restrained_S_all       0.811 
_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 
Br1 Br 0.6251(3) 0.79920(10) 0.38820(4) 0.0606(4) Uani 1 1 d . . . . . 
O1 O 0.8613(19) 0.4496(6) 0.5722(2) 0.0462(19) Uani 1 1 d . . . . . 
O2 O 0.1746(15) 0.3362(5) 0.5048(2) 0.040(2) Uani 1 1 d . . . . . 
O3 O 0.0522(17) 0.2285(8) 0.7215(3) 0.067(3) Uani 1 1 d . . . . . 
N1 N 0.5112(18) 0.4237(7) 0.5340(3) 0.038(3) Uani 1 1 d . . . . . 
C1 C 0.678(2) 0.3973(9) 0.5666(3) 0.033(3) Uani 1 1 d . . . . . 
C2 C 0.599(2) 0.2857(8) 0.5917(3) 0.037(3) Uani 1 1 d . . . . . 
H2 H 0.6848 0.2185 0.5773 0.044 Uiso 1 1 calc R U . . . 
C3 C 0.342(2) 0.2744(7) 0.5777(3) 0.039(3) Uani 1 1 d . . . . . 
H3A H 0.3018 0.1912 0.5718 0.047 Uiso 1 1 calc R U . . . 
H3B H 0.2384 0.3049 0.6020 0.047 Uiso 1 1 calc R U . . . 
C4 C 0.317(2) 0.3462(9) 0.5349(4) 0.039(3) Uani 1 1 d . . . . . 
C5 C 0.652(2) 0.2804(7) 0.6431(3) 0.037(3) Uani 1 1 d . . . . . 
H5 H 0.8259 0.2880 0.6466 0.044 Uiso 1 1 calc R U . . . 
C6 C 0.239(3) 0.2409(11) 0.7009(4) 0.048(3) Uani 1 1 d . . . . . 
C11 C 0.535(2) 0.5130(8) 0.4996(4) 0.041(3) Uani 1 1 d . . . . . 
C12 C 0.738(2) 0.5182(9) 0.4744(3) 0.039(3) Uani 1 1 d . . . . . 
H12 H 0.8606 0.4633 0.4798 0.046 Uiso 1 1 calc R U . . . 
C13 C 0.764(2) 0.6037(9) 0.4411(3) 0.044(3) Uani 1 1 d . . . . . 
H13 H 0.9031 0.6071 0.4234 0.053 Uiso 1 1 calc R U . . . 
C14 C 0.588(3) 0.6831(9) 0.4339(4) 0.049(3) Uani 1 1 d . . . . . 
C15 C 0.383(3) 0.6814(8) 0.4600(3) 0.049(3) Uani 1 1 d . . . . . 
H15 H 0.2629 0.7375 0.4548 0.059 Uiso 1 1 calc R U . . . 
C16 C 0.359(3) 0.5953(7) 0.4938(3) 0.043(3) Uani 1 1 d . . . . . 
H16 H 0.2230 0.5933 0.5125 0.051 Uiso 1 1 calc R U . . . 
C21 C 0.544(2) 0.3780(8) 0.6698(4) 0.040(3) Uani 1 1 d . . . . . 
C22 C 0.340(3) 0.3618(11) 0.6941(4) 0.051(4) Uani 1 1 d . . . . . 
C23 C 0.224(2) 0.4559(11) 0.7159(3) 0.054(4) Uani 1 1 d . . . . . 
H23 H 0.0821 0.4427 0.7322 0.065 Uiso 1 1 calc R U . . . 
C24 C 0.319(3) 0.5675(12) 0.7132(4) 0.061(5) Uani 1 1 d . . . . . 
H24 H 0.2391 0.6320 0.7269 0.073 Uiso 1 1 calc R U . . . 
C25 C 0.530(3) 0.5856(10) 0.6906(4) 0.059(4) Uani 1 1 d . . . . . 
H25 H 0.5994 0.6615 0.6900 0.071 Uiso 1 1 calc R U . . . 
C26 C 0.639(3) 0.4907(9) 0.6689(3) 0.048(3) Uani 1 1 d . . . . . 
H26 H 0.7818 0.5036 0.6530 0.058 Uiso 1 1 calc R U . . . 
C31 C 0.587(3) 0.1607(8) 0.6600(3) 0.039(3) Uani 1 1 d . . . . . 
C32 C 0.383(3) 0.1408(8) 0.6841(3) 0.043(3) Uani 1 1 d . . . . . 
C33 C 0.313(3) 0.0253(12) 0.6959(4) 0.062(5) Uani 1 1 d . . . . . 
H33 H 0.1722 0.0125 0.7126 0.075 Uiso 1 1 calc R U . . . 
C34 C 0.449(4) -0.0674(11) 0.6830(4) 0.069(6) Uani 1 1 d . . . . . 
H34 H 0.4016 -0.1454 0.6899 0.083 Uiso 1 1 calc R U . . . 
C35 C 0.657(3) -0.0483(10) 0.6599(4) 0.061(4) Uani 1 1 d . . . . . 
H35 H 0.7550 -0.1130 0.6525 0.073 Uiso 1 1 calc R U . . . 
C36 C 0.722(2) 0.0628(8) 0.6478(4) 0.048(4) Uani 1 1 d . . . . . 
H36 H 0.8615 0.0740 0.6307 0.057 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 
Br1 C14 1.893(11) . ? 
O1 C1 1.216(14) . ? 
O2 C4 1.201(13) . ? 
O3 C6 1.229(14) . ? 
N1 C1 1.381(14) . ? 
N1 C4 1.418(14) . ? 
N1 C11 1.437(12) . ? 
C1 C2 1.533(13) . ? 
C2 C3 1.528(18) . ? 
C2 C5 1.537(12) . ? 
C2 H2 1.0000 . ? 
C3 C4 1.503(13) . ? 
C3 H3A 0.9900 . ? 
C3 H3B 0.9900 . ? 
C5 C21 1.489(14) . ? 
C5 C31 1.495(13) . ? 
C5 H5 1.0000 . ? 
C6 C32 1.489(17) . ? 
C6 C22 1.506(16) . ? 
C11 C12 1.372(15) . ? 
C11 C16 1.384(16) . ? 
C12 C13 1.385(14) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.366(16) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.394(19) . ? 
C15 C16 1.400(13) . ? 
C15 H15 0.9500 . ? 
C16 H16 0.9500 . ? 
C21 C22 1.38(2) . ? 
C21 C26 1.390(15) . ? 
C22 C23 1.412(17) . ? 
C23 C24 1.382(17) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.39(2) . ? 
C24 H24 0.9500 . ? 
C25 C26 1.399(16) . ? 
C25 H25 0.9500 . ? 
C26 H26 0.9500 . ? 
C31 C32 1.379(19) . ? 
C31 C36 1.399(15) . ? 
C32 C33 1.417(16) . ? 
C33 C34 1.365(19) . ? 
C33 H33 0.9500 . ? 
C34 C35 1.38(2) . ? 
C34 H34 0.9500 . ? 
C35 C36 1.364(15) . ? 
C35 H35 0.9500 . ? 
C36 H36 0.9500 . ? 
  
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 
C1 N1 C4 112.9(8) . . ? 
C1 N1 C11 125.0(10) . . ? 
C4 N1 C11 121.8(10) . . ? 
O1 C1 N1 125.3(9) . . ? 
O1 C1 C2 126.3(11) . . ? 
N1 C1 C2 108.2(10) . . ? 
C3 C2 C1 102.7(9) . . ? 
C3 C2 C5 116.6(10) . . ? 
C1 C2 C5 116.4(9) . . ? 
C3 C2 H2 106.8 . . ? 
C1 C2 H2 106.8 . . ? 
C5 C2 H2 106.8 . . ? 
C4 C3 C2 105.8(10) . . ? 
C4 C3 H3A 110.6 . . ? 
C2 C3 H3A 110.6 . . ? 
C4 C3 H3B 110.6 . . ? 
C2 C3 H3B 110.6 . . ? 
H3A C3 H3B 108.7 . . ? 
O2 C4 N1 125.0(10) . . ? 
O2 C4 C3 128.7(11) . . ? 
N1 C4 C3 106.1(10) . . ? 
C21 C5 C31 113.8(9) . . ? 
C21 C5 C2 113.7(9) . . ? 
C31 C5 C2 108.2(8) . . ? 
C21 C5 H5 106.9 . . ? 
C31 C5 H5 106.9 . . ? 
C2 C5 H5 106.9 . . ? 
O3 C6 C32 123.5(12) . . ? 
O3 C6 C22 120.2(13) . . ? 
C32 C6 C22 116.2(12) . . ? 
C12 C11 C16 121.2(10) . . ? 
C12 C11 N1 119.1(10) . . ? 
C16 C11 N1 119.6(11) . . ? 
C11 C12 C13 119.8(11) . . ? 
C11 C12 H12 120.1 . . ? 
C13 C12 H12 120.1 . . ? 
C14 C13 C12 119.7(11) . . ? 
C14 C13 H13 120.2 . . ? 
C12 C13 H13 120.2 . . ? 
C13 C14 C15 121.4(10) . . ? 
C13 C14 Br1 119.2(10) . . ? 
C15 C14 Br1 119.4(9) . . ? 
C14 C15 C16 118.7(13) . . ? 
C14 C15 H15 120.7 . . ? 
C16 C15 H15 120.7 . . ? 
C11 C16 C15 119.1(13) . . ? 
C11 C16 H16 120.4 . . ? 
C15 C16 H16 120.4 . . ? 
C22 C21 C26 117.4(11) . . ? 
C22 C21 C5 121.3(11) . . ? 
C26 C21 C5 121.2(12) . . ? 
C21 C22 C23 122.0(12) . . ? 
C21 C22 C6 121.1(12) . . ? 
C23 C22 C6 116.9(13) . . ? 
C24 C23 C22 119.1(13) . . ? 
C24 C23 H23 120.4 . . ? 
C22 C23 H23 120.4 . . ? 
C23 C24 C25 120.1(12) . . ? 
C23 C24 H24 119.9 . . ? 
C25 C24 H24 119.9 . . ? 
C24 C25 C26 119.2(13) . . ? 
C24 C25 H25 120.4 . . ? 
C26 C25 H25 120.4 . . ? 
C21 C26 C25 122.1(14) . . ? 
C21 C26 H26 119.0 . . ? 
C25 C26 H26 119.0 . . ? 
C32 C31 C36 117.6(9) . . ? 
C32 C31 C5 121.8(11) . . ? 
C36 C31 C5 120.2(11) . . ? 
C31 C32 C33 121.0(12) . . ? 
C31 C32 C6 120.7(10) . . ? 
C33 C32 C6 118.1(13) . . ? 
C34 C33 C32 119.2(15) . . ? 
C34 C33 H33 120.4 . . ? 
C32 C33 H33 120.4 . . ? 
C33 C34 C35 120.2(12) . . ? 
C33 C34 H34 119.9 . . ? 
C35 C34 H34 119.9 . . ? 
C36 C35 C34 120.4(13) . . ? 
C36 C35 H35 119.8 . . ? 
C34 C35 H35 119.8 . . ? 
C35 C36 C31 121.5(13) . . ? 
C35 C36 H36 119.3 . . ? 
C31 C36 H36 119.3 . . ? 
  
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 
C4 N1 C1 O1 178.8(10) . . . . ? 
C11 N1 C1 O1 4.0(16) . . . . ? 
C4 N1 C1 C2 3.2(11) . . . . ? 
C11 N1 C1 C2 -171.6(9) . . . . ? 
O1 C1 C2 C3 169.7(10) . . . . ? 
N1 C1 C2 C3 -14.7(10) . . . . ? 
O1 C1 C2 C5 41.1(16) . . . . ? 
N1 C1 C2 C5 -143.4(11) . . . . ? 
C1 C2 C3 C4 20.2(10) . . . . ? 
C5 C2 C3 C4 148.8(8) . . . . ? 
C1 N1 C4 O2 -164.4(11) . . . . ? 
C11 N1 C4 O2 10.7(16) . . . . ? 
C1 N1 C4 C3 10.1(11) . . . . ? 
C11 N1 C4 C3 -174.8(9) . . . . ? 
C2 C3 C4 O2 155.1(11) . . . . ? 
C2 C3 C4 N1 -19.1(11) . . . . ? 
C3 C2 C5 C21 -62.9(13) . . . . ? 
C1 C2 C5 C21 58.7(16) . . . . ? 
C3 C2 C5 C31 64.5(13) . . . . ? 
C1 C2 C5 C31 -173.9(11) . . . . ? 
C1 N1 C11 C12 48.1(14) . . . . ? 
C4 N1 C11 C12 -126.4(12) . . . . ? 
C1 N1 C11 C16 -129.0(12) . . . . ? 
C4 N1 C11 C16 56.5(13) . . . . ? 
C16 C11 C12 C13 -3.0(16) . . . . ? 
N1 C11 C12 C13 179.9(9) . . . . ? 
C11 C12 C13 C14 0.8(16) . . . . ? 
C12 C13 C14 C15 1.0(17) . . . . ? 
C12 C13 C14 Br1 -179.8(8) . . . . ? 
C13 C14 C15 C16 -0.6(17) . . . . ? 
Br1 C14 C15 C16 -179.7(8) . . . . ? 
C12 C11 C16 C15 3.4(17) . . . . ? 
N1 C11 C16 C15 -179.5(10) . . . . ? 
C14 C15 C16 C11 -1.6(17) . . . . ? 
C31 C5 C21 C22 -24.4(16) . . . . ? 
C2 C5 C21 C22 100.1(13) . . . . ? 
C31 C5 C21 C26 159.4(11) . . . . ? 
C2 C5 C21 C26 -76.2(15) . . . . ? 
C26 C21 C22 C23 2.5(18) . . . . ? 
C5 C21 C22 C23 -173.9(11) . . . . ? 
C26 C21 C22 C6 -173.7(11) . . . . ? 
C5 C21 C22 C6 9.9(18) . . . . ? 
O3 C6 C22 C21 -177.7(11) . . . . ? 
C32 C6 C22 C21 5.7(18) . . . . ? 
O3 C6 C22 C23 5.9(18) . . . . ? 
C32 C6 C22 C23 -170.6(11) . . . . ? 
C21 C22 C23 C24 -0.7(19) . . . . ? 
C6 C22 C23 C24 175.7(12) . . . . ? 
C22 C23 C24 C25 -2.2(18) . . . . ? 
C23 C24 C25 C26 3.0(19) . . . . ? 
C22 C21 C26 C25 -1.7(17) . . . . ? 
C5 C21 C26 C25 174.7(11) . . . . ? 
C24 C25 C26 C21 -1.1(19) . . . . ? 
C21 C5 C31 C32 24.8(16) . . . . ? 
C2 C5 C31 C32 -102.6(12) . . . . ? 
C21 C5 C31 C36 -161.7(10) . . . . ? 
C2 C5 C31 C36 70.9(15) . . . . ? 
C36 C31 C32 C33 0.0(17) . . . . ? 
C5 C31 C32 C33 173.7(11) . . . . ? 
C36 C31 C32 C6 175.9(10) . . . . ? 
C5 C31 C32 C6 -10.4(17) . . . . ? 
O3 C6 C32 C31 178.1(11) . . . . ? 
C22 C6 C32 C31 -5.5(17) . . . . ? 
O3 C6 C32 C33 -6.0(18) . . . . ? 
C22 C6 C32 C33 170.5(10) . . . . ? 
C31 C32 C33 C34 -0.4(18) . . . . ? 
C6 C32 C33 C34 -176.3(12) . . . . ? 
C32 C33 C34 C35 2(2) . . . . ? 
C33 C34 C35 C36 -3(2) . . . . ? 
C34 C35 C36 C31 2.9(19) . . . . ? 
C32 C31 C36 C35 -1.3(17) . . . . ? 
C5 C31 C36 C35 -175.1(11) . . . . ? 
  
_refine_diff_density_max    0.276 
_refine_diff_density_min   -0.289 
_refine_diff_density_rms    0.063 
  
_shelxl_version_number 2014/6 
  
  
  
