 
data_1
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C36 H36 Br2 N2 O5' 
_chemical_formula_weight          736.49

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       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    19.732(9)
_cell_length_b                    17.324(9)
_cell_length_c                    9.857(5)
_cell_angle_alpha                 90
_cell_angle_beta                  96.091(6)
_cell_angle_gamma                 90
_cell_volume                      3350(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1527  
_cell_measurement_theta_min       2.3859  
_cell_measurement_theta_max       18.3778  
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.460          
_exptl_crystal_F_000              1504
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.270
_exptl_crystal_size_mid           0.240
_exptl_crystal_size_min           0.180
_exptl_absorpt_coefficient_mu     2.464
_shelx_estimated_absorpt_T_min    0.556
_shelx_estimated_absorpt_T_max    0.665
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.556
_exptl_absorpt_correction_T_max   0.665
_exptl_absorpt_process_details    sadabs 
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'    
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             18729
_diffrn_reflns_av_unetI/netI      0.1116
_diffrn_reflns_av_R_equivalents   0.0929
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          1.568
_diffrn_reflns_theta_max          24.998
_diffrn_reflns_theta_full         24.998
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              5902
_reflns_number_gt                 2791
_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 SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material   'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0429P)²+0.5000P] 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          5902
_refine_ls_number_parameters      419
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.1441
_refine_ls_R_factor_gt            0.0519
_refine_ls_wR_factor_ref          0.1166
_refine_ls_wR_factor_gt           0.0942
_refine_ls_goodness_of_fit_ref    0.876
_refine_ls_restrained_S_all       0.879
_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
O4A O 1.2336(7) 0.4189(15) 1.447(2) 0.087(9) Uani 0.33(2) 1 d . . P A 1
O4B O 1.2076(6) 0.3873(5) 1.5328(12) 0.082(4) Uani 0.67(2) 1 d . . P A 2
Br1 Br 0.89228(3) 0.52329(5) 1.11881(8) 0.1131(3) Uani 1 1 d . . . . .
O1 O 0.73469(16) 0.34421(19) 0.5557(3) 0.0576(9) Uani 1 1 d . . . . .
O2 O 0.95224(18) 0.1542(2) 0.9369(4) 0.0771(11) Uani 1 1 d . . . . .
O3 O 1.0983(2) 0.4679(3) 1.4076(5) 0.1228(19) Uani 1 1 d . . . . .
O5 O 1.2561(2) 0.2672(3) 1.4062(4) 0.1049(15) Uani 1 1 d . . . . .
N1 N 0.59032(17) 0.4223(2) 0.5030(4) 0.0453(10) Uani 1 1 d . . . . .
N2 N 0.59540(17) 0.4913(2) 0.6890(4) 0.0463(10) Uani 1 1 d . . . . .
C1 C 0.5849(2) 0.4992(3) 0.4626(5) 0.0469(13) Uani 1 1 d . . . . .
C2 C 0.5768(2) 0.5320(4) 0.3316(5) 0.0569(14) Uani 1 1 d . . . . .
H2 H 0.5747 0.5025 0.2525 0.068 Uiso 1 1 calc R U . . .
C3 C 0.5722(3) 0.6115(4) 0.3293(7) 0.0710(17) Uani 1 1 d . . . . .
H3 H 0.5662 0.6362 0.2452 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5760(3) 0.6561(3) 0.4466(7) 0.0748(17) Uani 1 1 d . . . . .
H4 H 0.5731 0.7095 0.4386 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5841(2) 0.6232(3) 0.5754(6) 0.0612(15) Uani 1 1 d . . . . .
H5 H 0.5866 0.6528 0.6545 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5882(2) 0.5438(3) 0.5790(5) 0.0498(13) Uani 1 1 d . . . . .
C7 C 0.5964(2) 0.4190(3) 0.6403(5) 0.0431(12) Uani 1 1 d . . . . .
C8 C 0.6043(2) 0.3483(3) 0.7244(4) 0.0554(14) Uani 1 1 d . . . . .
H8A H 0.5873 0.3048 0.6709 0.083 Uiso 1 1 calc R U . . .
H8B H 0.5791 0.3537 0.8019 0.083 Uiso 1 1 calc R U . . .
H8C H 0.6517 0.3405 0.7549 0.083 Uiso 1 1 calc R U . . .
C9 C 0.5892(2) 0.3566(3) 0.4080(4) 0.0506(13) Uani 1 1 d . . . . .
H9A H 0.5546 0.3657 0.3322 0.061 Uiso 1 1 calc R U . . .
H9B H 0.5767 0.3102 0.4546 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6571(2) 0.3440(3) 0.3536(4) 0.0547(14) Uani 1 1 d . . . . .
H10A H 0.6492 0.3186 0.2656 0.066 Uiso 1 1 calc R U . . .
H10B H 0.6773 0.3939 0.3390 0.066 Uiso 1 1 calc R U . . .
C11 C 0.7072(2) 0.2966(3) 0.4447(4) 0.0599(15) Uani 1 1 d . . . . .
H11A H 0.6845 0.2521 0.4790 0.072 Uiso 1 1 calc R U . . .
H11B H 0.7435 0.2784 0.3937 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7853(2) 0.3121(3) 0.6465(5) 0.0494(13) Uani 1 1 d . . . . .
C13 C 0.8157(3) 0.3620(3) 0.7449(5) 0.0582(15) Uani 1 1 d . . . . .
H13 H 0.8013 0.4130 0.7483 0.070 Uiso 1 1 calc R U . . .
C14 C 0.8680(2) 0.3349(3) 0.8383(5) 0.0573(14) Uani 1 1 d . . . . .
H14 H 0.8890 0.3686 0.9032 0.069 Uiso 1 1 calc R U . . .
C15 C 0.8898(2) 0.2582(3) 0.8370(4) 0.0445(12) Uani 1 1 d . . . . .
C16 C 0.8573(2) 0.2110(3) 0.7386(5) 0.0547(14) Uani 1 1 d . . . . .
H16 H 0.8707 0.1596 0.7357 0.066 Uiso 1 1 calc R U . . .
C17 C 0.8056(2) 0.2366(3) 0.6436(5) 0.0547(14) Uani 1 1 d . . . . .
H17 H 0.7848 0.2029 0.5785 0.066 Uiso 1 1 calc R U . . .
C18 C 0.9438(3) 0.2246(4) 0.9363(5) 0.0539(14) Uani 1 1 d . . . . .
C19 C 0.9874(2) 0.2757(3) 1.0277(5) 0.0548(14) Uani 1 1 d . . . . .
H19 H 0.9763 0.3277 1.0336 0.066 Uiso 1 1 calc R U . . .
C20 C 1.0426(2) 0.2482(3) 1.1025(5) 0.0567(14) Uani 1 1 d . . . . .
H20 H 1.0530 0.1965 1.0896 0.068 Uiso 1 1 calc R U . . .
C21 C 1.0883(2) 0.2907(3) 1.2022(5) 0.0539(14) Uani 1 1 d . . . . .
C22 C 1.0706(3) 0.3614(3) 1.2507(5) 0.0625(15) Uani 1 1 d . . . . .
H22 H 1.0303 0.3848 1.2145 0.075 Uiso 1 1 calc R U . . .
C23 C 1.1119(3) 0.3983(4) 1.3522(6) 0.0747(18) Uani 1 1 d . . . . .
C24 C 1.1736(3) 0.3642(4) 1.4031(6) 0.090(2) Uani 1 1 d . . . . .
C25 C 1.1925(3) 0.2940(4) 1.3525(6) 0.0753(17) Uani 1 1 d . . . . .
C26 C 1.1505(3) 0.2568(3) 1.2532(5) 0.0664(16) Uani 1 1 d . . . . .
H26 H 1.1632 0.2093 1.2198 0.080 Uiso 1 1 calc R U . . .
C27 C 1.0402(3) 0.5089(3) 1.3453(6) 0.091(2) Uani 1 1 d . . . . .
H27A H 1.0443 0.5153 1.2497 0.136 Uiso 1 1 calc R U . . .
H27B H 1.0379 0.5586 1.3874 0.136 Uiso 1 1 calc R U . . .
H27C H 0.9996 0.4803 1.3568 0.136 Uiso 1 1 calc R U . . .
C28 C 1.2322(4) 0.4575(5) 1.5401(10) 0.134(3) Uani 1 1 d . U . . .
H28A H 1.2732 0.4877 1.5529 0.201 Uiso 1 1 calc R U . A 1
H28B H 1.1935 0.4913 1.5267 0.201 Uiso 1 1 calc R U . A 1
H28C H 1.2288 0.4261 1.6193 0.201 Uiso 1 1 calc R U . A 1
C29 C 1.2848(3) 0.2056(4) 1.3391(7) 0.102(2) Uani 1 1 d . . . . .
H29A H 1.2852 0.2180 1.2443 0.152 Uiso 1 1 calc R U . . .
H29B H 1.2583 0.1598 1.3480 0.152 Uiso 1 1 calc R U . . .
H29C H 1.3307 0.1970 1.3794 0.152 Uiso 1 1 calc R U . . .
C30 C 0.5983(2) 0.5122(3) 0.8351(5) 0.0540(14) Uani 1 1 d . . . . .
H30A H 0.5726 0.4745 0.8817 0.065 Uiso 1 1 calc R U . . .
H30B H 0.5769 0.5621 0.8435 0.065 Uiso 1 1 calc R U . . .
C31 C 0.6703(2) 0.5153(3) 0.9031(5) 0.0466(13) Uani 1 1 d . . . . .
C32 C 0.7184(3) 0.5644(3) 0.8594(5) 0.0654(16) Uani 1 1 d . . . . .
H32 H 0.7064 0.5960 0.7844 0.078 Uiso 1 1 calc R U . . .
C33 C 0.7837(3) 0.5681(3) 0.9232(6) 0.0721(17) Uani 1 1 d . . . . .
H33 H 0.8151 0.6024 0.8930 0.087 Uiso 1 1 calc R U . . .
C34 C 0.8019(3) 0.5205(4) 1.0317(6) 0.0678(16) Uani 1 1 d . . . . .
C35 C 0.7560(3) 0.4713(3) 1.0774(5) 0.0719(17) Uani 1 1 d . . . . .
H35 H 0.7687 0.4398 1.1522 0.086 Uiso 1 1 calc R U . . .
C36 C 0.6905(3) 0.4680(3) 1.0134(5) 0.0617(15) Uani 1 1 d . . . . .
H36 H 0.6595 0.4335 1.0445 0.074 Uiso 1 1 calc R U . . .
Br2 Br 0.52237(3) 0.34386(3) 0.04793(5) 0.0601(2) 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
O4A C28 1.140(14) . ?
O4A C24 1.54(2) . ?
O4B C28 1.309(11) . ?
O4B C24 1.435(9) . ?
Br1 C34 1.896(5) . ?
O1 C12 1.384(5) . ?
O1 C11 1.430(5) . ?
O2 C18 1.231(6) . ?
O3 C23 1.362(6) . ?
O3 C27 1.430(6) . ?
O5 C25 1.389(6) . ?
O5 C29 1.407(6) . ?
N1 C7 1.346(5) . ?
N1 C1 1.391(6) . ?
N1 C9 1.473(5) . ?
N2 C7 1.343(6) . ?
N2 C6 1.410(6) . ?
N2 C30 1.480(5) . ?
C1 C6 1.379(6) . ?
C1 C2 1.404(6) . ?
C2 C3 1.379(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.478(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.511(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.507(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.368(6) . ?
C12 C13 1.388(6) . ?
C13 C14 1.390(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(6) . ?
C15 C18 1.486(6) . ?
C16 C17 1.384(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.473(6) . ?
C19 C20 1.337(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.462(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(7) . ?
C21 C26 1.405(6) . ?
C22 C23 1.378(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(7) . ?
C24 C25 1.381(8) . ?
C25 C26 1.373(7) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.508(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.377(6) . ?
C31 C36 1.386(6) . ?
C32 C33 1.374(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.355(7) . ?
C35 C36 1.378(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
 
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
C28 O4A C24 120.1(18) . . ?
C28 O4B C24 116.3(9) . . ?
C12 O1 C11 116.9(4) . . ?
C23 O3 C27 116.8(4) . . ?
C25 O5 C29 117.9(5) . . ?
C7 N1 C1 108.9(4) . . ?
C7 N1 C9 126.9(4) . . ?
C1 N1 C9 124.2(4) . . ?
C7 N2 C6 109.3(4) . . ?
C7 N2 C30 125.1(4) . . ?
C6 N2 C30 125.5(4) . . ?
C6 C1 N1 107.6(4) . . ?
C6 C1 C2 121.9(5) . . ?
N1 C1 C2 130.5(5) . . ?
C3 C2 C1 114.8(5) . . ?
C3 C2 H2 122.6 . . ?
C1 C2 H2 122.6 . . ?
C2 C3 C4 123.1(6) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 115.8(5) . . ?
C6 C5 H5 122.1 . . ?
C4 C5 H5 122.1 . . ?
C5 C6 C1 122.7(5) . . ?
C5 C6 N2 131.6(5) . . ?
C1 C6 N2 105.7(5) . . ?
N2 C7 N1 108.5(4) . . ?
N2 C7 C8 125.3(4) . . ?
N1 C7 C8 126.3(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 112.5(4) . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 114.7(4) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O1 C11 C10 108.3(4) . . ?
O1 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
O1 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C17 C12 O1 124.3(5) . . ?
C17 C12 C13 120.2(5) . . ?
O1 C12 C13 115.5(5) . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 121.5(5) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 116.8(4) . . ?
C16 C15 C18 118.7(5) . . ?
C14 C15 C18 124.5(5) . . ?
C15 C16 C17 122.8(5) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C16 119.3(5) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
O2 C18 C19 121.5(5) . . ?
O2 C18 C15 118.6(5) . . ?
C19 C18 C15 119.9(5) . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 126.8(5) . . ?
C19 C20 H20 116.6 . . ?
C21 C20 H20 116.6 . . ?
C22 C21 C26 119.6(5) . . ?
C22 C21 C20 121.5(5) . . ?
C26 C21 C20 118.9(5) . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
O3 C23 C22 125.1(5) . . ?
O3 C23 C24 115.5(5) . . ?
C22 C23 C24 119.4(6) . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 O4B 116.7(6) . . ?
C23 C24 O4B 120.6(7) . . ?
C25 C24 O4A 114.5(7) . . ?
C23 C24 O4A 117.1(10) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 O5 124.6(6) . . ?
C24 C25 O5 115.0(5) . . ?
C25 C26 C21 119.7(5) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4A C28 H28A 109.5 . . ?
O4A C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4A C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C31 112.2(4) . . ?
N2 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N2 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C36 117.5(5) . . ?
C32 C31 C30 122.1(5) . . ?
C36 C31 C30 120.4(5) . . ?
C33 C32 C31 121.9(5) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 119.0(5) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 Br1 119.7(5) . . ?
C33 C34 Br1 119.7(5) . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.8(5) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
 
_refine_diff_density_max    0.284
_refine_diff_density_min   -0.381
_refine_diff_density_rms    0.065



