 
data_shelxl
 
_audit_creation_method            'SHELXL-2014/8'
_shelx_SHELXL_version_number      '2014/8'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C26 H32 Br N3 O3' 
_chemical_formula_weight          514.45

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'
 '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'
 'Br'  'Br'  -0.2901   2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            4
_space_group_name_H-M_alt         'P 21'
_space_group_name_Hall            'P 2yb'
 
_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'
 
_cell_length_a                    9.2512(19)
_cell_length_b                    9.908(2)
_cell_length_c                    13.364(3)
_cell_angle_alpha                 90
_cell_angle_beta                  93.83(3)
_cell_angle_gamma                 90
_cell_volume                      1222.2(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     113(2)
_cell_measurement_reflns_used           3741
_cell_measurement_theta_min             1.5272
_cell_measurement_theta_max             27.9103
 
_exptl_crystal_description        block
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.398          
_exptl_crystal_F_000              536
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.120
_exptl_absorpt_coefficient_mu     1.714
_shelx_estimated_absorpt_T_min    0.726
_shelx_estimated_absorpt_T_max    0.821
_exptl_absorpt_correction_type          'Multi-scan'
_exptl_absorpt_correction_T_max         1.0000
_exptl_absorpt_correction_T_min         0.8336
_exptl_absorpt_process_details    crystalclear
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       113(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'rigaku saturn' 
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             14728
_diffrn_reflns_av_unetI/netI      0.0960
_diffrn_reflns_av_R_equivalents   0.0473
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.527
_diffrn_reflns_theta_max          27.857
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.975
_diffrn_reflns_point_group_measured_fraction_full  0.988
_reflns_number_total              5676
_reflns_number_gt                 3616
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.848
_reflns_Friedel_fraction_max      0.950
_reflns_Friedel_fraction_full     0.976
 
_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        'crystalclear' 
_computing_cell_refinement        'crystalclear' 
_computing_data_reduction         'crystalclear' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_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)] 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
;
 Flack x determined using 1362 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.026(6)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          5676
_refine_ls_number_parameters      304
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0489
_refine_ls_R_factor_gt            0.0284
_refine_ls_wR_factor_ref          0.0582
_refine_ls_wR_factor_gt           0.0551
_refine_ls_goodness_of_fit_ref    0.959
_refine_ls_restrained_S_all       0.958
_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 0.25074(4) 0.64836(5) -0.14442(3) 0.02814(11) Uani 1 1 d . . . . .
O1 O 0.3128(3) 0.2423(2) 0.5007(2) 0.0227(7) Uani 1 1 d . . . . .
O2 O 0.1604(3) 0.3934(2) 0.42133(19) 0.0163(6) Uani 1 1 d . . . . .
O3 O 0.3211(3) 0.2825(3) 0.2426(2) 0.0215(7) Uani 1 1 d . . . . .
N1 N 0.3848(3) 0.5013(3) 0.2676(2) 0.0146(7) Uani 1 1 d . . . . .
N2 N 0.3310(3) 0.5959(3) 0.4778(2) 0.0171(8) Uani 1 1 d . . . . .
N3 N 0.3651(3) 0.6412(5) 0.5631(2) 0.0214(7) Uani 1 1 d . . . . .
C1 C 0.3718(4) 0.6420(5) 0.2394(2) 0.0149(7) Uani 1 1 d . . . . .
C2 C 0.2447(5) 0.7061(4) 0.2633(3) 0.0200(10) Uani 1 1 d . . . . .
H2 H 0.1746 0.6567 0.2970 0.024 Uiso 1 1 calc R U . . .
C3 C 0.2184(5) 0.8386(4) 0.2394(3) 0.0265(11) Uani 1 1 d . . . . .
H3 H 0.1303 0.8804 0.2553 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3209(6) 0.9101(5) 0.1924(4) 0.0296(13) Uani 1 1 d . . . . .
H4 H 0.3043 1.0024 0.1761 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4495(5) 0.8481(4) 0.1684(3) 0.0262(10) Uani 1 1 d . . . . .
H5 H 0.5196 0.9001 0.1367 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4793(4) 0.7106(4) 0.1894(3) 0.0173(9) Uani 1 1 d . . . . .
C7 C 0.6251(4) 0.6559(6) 0.1563(3) 0.0212(8) Uani 1 1 d . . . . .
C8 C 0.6444(4) 0.5003(4) 0.1576(3) 0.0260(11) Uani 1 1 d . . . . .
H8A H 0.6489 0.4679 0.2271 0.039 Uiso 1 1 calc R U . . .
H8B H 0.7344 0.4767 0.1270 0.039 Uiso 1 1 calc R U . . .
H8C H 0.5622 0.4581 0.1196 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6441(5) 0.6973(4) 0.0456(3) 0.0346(12) Uani 1 1 d . . . . .
H9A H 0.5651 0.6587 0.0021 0.052 Uiso 1 1 calc R U . . .
H9B H 0.7371 0.6633 0.0250 0.052 Uiso 1 1 calc R U . . .
H9C H 0.6421 0.7959 0.0399 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7471(5) 0.7169(4) 0.2247(3) 0.0362(12) Uani 1 1 d . . . . .
H10A H 0.7431 0.8156 0.2200 0.054 Uiso 1 1 calc R U . . .
H10B H 0.8407 0.6850 0.2038 0.054 Uiso 1 1 calc R U . . .
H10C H 0.7356 0.6893 0.2941 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4762(4) 0.4677(4) 0.3582(3) 0.0162(9) Uani 1 1 d . . . . .
H11A H 0.5557 0.5347 0.3650 0.019 Uiso 1 1 calc R U . . .
H11B H 0.5211 0.3786 0.3475 0.019 Uiso 1 1 calc R U . . .
C12 C 0.4037(4) 0.4625(4) 0.4587(3) 0.0136(9) Uani 1 1 d . . . . .
C13 C 0.5188(4) 0.4483(4) 0.5461(3) 0.0172(9) Uani 1 1 d . . . . .
H13A H 0.6163 0.4726 0.5255 0.021 Uiso 1 1 calc R U . . .
H13B H 0.5213 0.3554 0.5735 0.021 Uiso 1 1 calc R U . . .
C14 C 0.4657(4) 0.5497(4) 0.6224(3) 0.0230(10) Uani 1 1 d . . . . .
H14A H 0.4147 0.5027 0.6751 0.028 Uiso 1 1 calc R U . . .
H14B H 0.5481 0.6011 0.6546 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2876(4) 0.3513(4) 0.4621(3) 0.0162(9) Uani 1 1 d . . . . .
C16 C 0.0294(4) 0.3072(4) 0.4265(3) 0.0187(9) Uani 1 1 d . . . . .
C17 C -0.0880(4) 0.3918(4) 0.3707(3) 0.0263(10) Uani 1 1 d . . . . .
H17A H -0.0957 0.4792 0.4043 0.039 Uiso 1 1 calc R U . . .
H17B H -0.1810 0.3444 0.3706 0.039 Uiso 1 1 calc R U . . .
H17C H -0.0626 0.4062 0.3015 0.039 Uiso 1 1 calc R U . . .
C18 C 0.0471(4) 0.1719(4) 0.3743(3) 0.0265(11) Uani 1 1 d . . . . .
H18A H 0.0827 0.1870 0.3078 0.040 Uiso 1 1 calc R U . . .
H18B H -0.0466 0.1256 0.3673 0.040 Uiso 1 1 calc R U . . .
H18C H 0.1168 0.1161 0.4143 0.040 Uiso 1 1 calc R U . . .
C19 C -0.0058(5) 0.2915(4) 0.5360(3) 0.0251(10) Uani 1 1 d . . . . .
H19A H 0.0650 0.2310 0.5705 0.038 Uiso 1 1 calc R U . . .
H19B H -0.1032 0.2535 0.5390 0.038 Uiso 1 1 calc R U . . .
H19C H -0.0018 0.3800 0.5688 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3133(5) 0.4005(5) 0.2151(3) 0.0179(11) Uani 1 1 d . . . . .
C21 C 0.2195(4) 0.4365(4) 0.1212(3) 0.0171(9) Uani 1 1 d . . . . .
C22 C 0.0877(4) 0.3708(4) 0.1053(3) 0.0225(10) Uani 1 1 d . . . . .
H22 H 0.0570 0.3103 0.1548 0.027 Uiso 1 1 calc R U . . .
C23 C -0.0007(6) 0.3919(6) 0.0180(3) 0.0299(12) Uani 1 1 d . . . . .
H23 H -0.0915 0.3473 0.0087 0.036 Uiso 1 1 calc R U . . .
C24 C 0.0459(5) 0.4802(4) -0.0564(3) 0.0267(11) Uani 1 1 d . . . . .
H24 H -0.0131 0.4975 -0.1159 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1790(4) 0.5401(4) -0.0399(3) 0.0187(9) Uani 1 1 d . . . . .
C26 C 0.2662(4) 0.5219(4) 0.0459(3) 0.0180(9) Uani 1 1 d . . . . .
H26 H 0.3571 0.5665 0.0545 0.022 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 C25 1.915(4) . ?
O1 C15 1.212(4) . ?
O2 C15 1.331(4) . ?
O2 C16 1.488(4) . ?
O3 C20 1.227(5) . ?
N1 C20 1.366(5) . ?
N1 C1 1.447(5) . ?
N1 C11 1.468(4) . ?
N2 N3 1.245(4) . ?
N2 C12 1.512(4) . ?
N3 C14 1.490(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.409(5) . ?
C2 C3 1.370(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.545(5) . ?
C7 C10 1.528(5) . ?
C7 C8 1.552(6) . ?
C7 C9 1.557(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.542(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.534(5) . ?
C12 C15 1.541(5) . ?
C13 C14 1.535(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C18 1.525(5) . ?
C16 C17 1.526(5) . ?
C16 C19 1.529(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.519(6) . ?
C21 C22 1.386(5) . ?
C21 C26 1.404(5) . ?
C22 C23 1.395(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.413(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(5) . ?
C26 H26 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
C15 O2 C16 120.1(3) . . ?
C20 N1 C1 122.8(3) . . ?
C20 N1 C11 119.4(3) . . ?
C1 N1 C11 117.8(3) . . ?
N3 N2 C12 112.4(3) . . ?
N2 N3 C14 112.3(4) . . ?
C2 C1 C6 121.5(4) . . ?
C2 C1 N1 115.9(3) . . ?
C6 C1 N1 122.6(3) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 115.1(4) . . ?
C1 C6 C7 128.6(4) . . ?
C5 C6 C7 116.3(4) . . ?
C10 C7 C6 108.3(4) . . ?
C10 C7 C8 107.8(4) . . ?
C6 C7 C8 116.6(3) . . ?
C10 C7 C9 109.8(3) . . ?
C6 C7 C9 109.6(3) . . ?
C8 C7 C9 104.6(3) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 117.8(3) . . ?
N1 C11 H11A 107.9 . . ?
C12 C11 H11A 107.9 . . ?
N1 C11 H11B 107.9 . . ?
C12 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
N2 C12 C13 104.2(3) . . ?
N2 C12 C15 107.5(3) . . ?
C13 C12 C15 111.2(3) . . ?
N2 C12 C11 110.0(3) . . ?
C13 C12 C11 110.2(3) . . ?
C15 C12 C11 113.3(3) . . ?
C12 C13 C14 102.1(3) . . ?
C12 C13 H13A 111.3 . . ?
C14 C13 H13A 111.3 . . ?
C12 C13 H13B 111.3 . . ?
C14 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
N3 C14 C13 105.1(3) . . ?
N3 C14 H14A 110.7 . . ?
C13 C14 H14A 110.7 . . ?
N3 C14 H14B 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
O1 C15 O2 126.3(4) . . ?
O1 C15 C12 122.3(3) . . ?
O2 C15 C12 111.3(3) . . ?
O2 C16 C18 111.8(3) . . ?
O2 C16 C17 102.5(3) . . ?
C18 C16 C17 110.8(3) . . ?
O2 C16 C19 109.2(3) . . ?
C18 C16 C19 112.6(3) . . ?
C17 C16 C19 109.5(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 N1 121.7(4) . . ?
O3 C20 C21 119.4(4) . . ?
N1 C20 C21 118.9(4) . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 C20 117.7(4) . . ?
C26 C21 C20 123.2(4) . . ?
C21 C22 C23 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 117.9(4) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C26 C25 C24 123.4(4) . . ?
C26 C25 Br1 118.1(3) . . ?
C24 C25 Br1 118.5(3) . . ?
C25 C26 C21 119.2(4) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
 
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
C12 N2 N3 C14 -1.0(5) . . . . ?
C20 N1 C1 C2 76.8(4) . . . . ?
C11 N1 C1 C2 -101.5(4) . . . . ?
C20 N1 C1 C6 -102.3(4) . . . . ?
C11 N1 C1 C6 79.4(4) . . . . ?
C6 C1 C2 C3 0.0(6) . . . . ?
N1 C1 C2 C3 -179.1(3) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
N1 C1 C6 C5 -179.5(3) . . . . ?
C2 C1 C6 C7 -179.4(4) . . . . ?
N1 C1 C6 C7 -0.4(6) . . . . ?
C4 C5 C6 C1 -2.0(6) . . . . ?
C4 C5 C6 C7 178.8(4) . . . . ?
C1 C6 C7 C10 -107.9(5) . . . . ?
C5 C6 C7 C10 71.2(5) . . . . ?
C1 C6 C7 C8 13.9(6) . . . . ?
C5 C6 C7 C8 -167.1(3) . . . . ?
C1 C6 C7 C9 132.4(4) . . . . ?
C5 C6 C7 C9 -48.6(5) . . . . ?
C20 N1 C11 C12 -87.8(4) . . . . ?
C1 N1 C11 C12 90.6(4) . . . . ?
N3 N2 C12 C13 -11.7(4) . . . . ?
N3 N2 C12 C15 106.4(4) . . . . ?
N3 N2 C12 C11 -129.8(3) . . . . ?
N1 C11 C12 N2 -56.8(4) . . . . ?
N1 C11 C12 C13 -171.1(3) . . . . ?
N1 C11 C12 C15 63.6(4) . . . . ?
N2 C12 C13 C14 18.1(4) . . . . ?
C15 C12 C13 C14 -97.4(4) . . . . ?
C11 C12 C13 C14 136.1(3) . . . . ?
N2 N3 C14 C13 13.3(5) . . . . ?
C12 C13 C14 N3 -18.9(4) . . . . ?
C16 O2 C15 O1 4.3(6) . . . . ?
C16 O2 C15 C12 -173.5(3) . . . . ?
N2 C12 C15 O1 -140.4(3) . . . . ?
C13 C12 C15 O1 -26.9(5) . . . . ?
C11 C12 C15 O1 97.9(4) . . . . ?
N2 C12 C15 O2 37.5(4) . . . . ?
C13 C12 C15 O2 151.0(3) . . . . ?
C11 C12 C15 O2 -84.2(4) . . . . ?
C15 O2 C16 C18 -60.7(4) . . . . ?
C15 O2 C16 C17 -179.4(3) . . . . ?
C15 O2 C16 C19 64.6(4) . . . . ?
C1 N1 C20 O3 -177.0(4) . . . . ?
C11 N1 C20 O3 1.4(6) . . . . ?
C1 N1 C20 C21 1.9(6) . . . . ?
C11 N1 C20 C21 -179.7(3) . . . . ?
O3 C20 C21 C22 39.5(6) . . . . ?
N1 C20 C21 C22 -139.4(4) . . . . ?
O3 C20 C21 C26 -133.9(4) . . . . ?
N1 C20 C21 C26 47.1(6) . . . . ?
C26 C21 C22 C23 -2.3(6) . . . . ?
C20 C21 C22 C23 -176.0(4) . . . . ?
C21 C22 C23 C24 1.0(7) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C23 C24 C25 C26 -2.1(6) . . . . ?
C23 C24 C25 Br1 175.0(3) . . . . ?
C24 C25 C26 C21 0.9(6) . . . . ?
Br1 C25 C26 C21 -176.3(3) . . . . ?
C22 C21 C26 C25 1.4(6) . . . . ?
C20 C21 C26 C25 174.8(4) . . . . ?
 
_refine_diff_density_max    0.503
_refine_diff_density_min   -0.569
_refine_diff_density_rms    0.063



