#------------------------------------------------------------------------------
#$Date: 2021-11-23 00:59:18 +0200 (Tue, 23 Nov 2021) $
#$Revision: 270813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129285
loop_
_publ_author_name
'Jadhav, Sandip B.'
'Maurya, Sundaram'
'Navaneetha, N.'
'Chegondi, Rambabu'
_publ_section_title
;
 Rh(III)-Catalyzed Diastereoselective Cascade Annulation of Enone-Tethered
 Cyclohexadienones via a C(sp2)−H Bond Activation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05941F
_journal_year                    2021
_chemical_formula_moiety         'C25 H24 Br N O5'
_chemical_formula_sum            'C25 H24 Br N O5'
_chemical_formula_weight         498.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-04 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.607(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.333(5)
_cell_length_b                   13.046(5)
_cell_length_c                   15.250(5)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.906
_cell_measurement_theta_min      2.327
_cell_volume                     2351.3(15)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37041
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.093
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane and Hexane (3:7)'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+0.4928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4024
_reflns_number_total             5393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05941f2.cif
_cod_data_source_block           KB23_0m
_cod_original_cell_volume        2351.2(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129285
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.751
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 0.53399(18) 0.37541(15) 0.45146(14) 0.0451(5) Uani 1 1 d . . . . .
C2 C 0.62506(19) 0.38183(16) 0.53722(14) 0.0505(5) Uani 1 1 d . . . . .
H2 H 0.614945 0.351509 0.589516 0.061 Uiso 1 1 calc R U . . .
C3 C 0.72088(19) 0.42926(16) 0.54254(13) 0.0485(5) Uani 1 1 d . . . . .
H3 H 0.776876 0.427157 0.598289 0.058 Uiso 1 1 calc R U . . .
C4 C 0.74700(16) 0.48709(14) 0.46471(12) 0.0372(4) Uani 1 1 d . . . . .
C5 C 0.81852(19) 0.58015(17) 0.50417(14) 0.0552(5) Uani 1 1 d . . . . .
H5A H 0.839921 0.615146 0.456277 0.083 Uiso 1 1 calc R U . . .
H5B H 0.885260 0.558430 0.550298 0.083 Uiso 1 1 calc R U . . .
H5C H 0.775562 0.625636 0.530842 0.083 Uiso 1 1 calc R U . . .
C6 C 0.63773(14) 0.51558(12) 0.39087(11) 0.0313(3) Uani 1 1 d . . . . .
H6 H 0.601555 0.571670 0.414784 0.038 Uiso 1 1 calc R U . . .
C7 C 0.55465(17) 0.42574(15) 0.36897(13) 0.0420(4) Uani 1 1 d . . . . .
H7A H 0.482945 0.450099 0.329520 0.050 Uiso 1 1 calc R U . . .
H7B H 0.583366 0.374613 0.335145 0.050 Uiso 1 1 calc R U . . .
C8 C 0.66594(14) 0.55545(11) 0.30342(11) 0.0292(3) Uani 1 1 d . . . . .
H8 H 0.710435 0.618521 0.319134 0.035 Uiso 1 1 calc R U . . .
C9 C 0.73743(15) 0.47534(13) 0.27092(11) 0.0330(4) Uani 1 1 d . . . . .
H9 H 0.691343 0.413531 0.252631 0.040 Uiso 1 1 calc R U . . .
C10 C 0.84090(17) 0.44712(15) 0.35036(13) 0.0451(5) Uani 1 1 d . . . . .
H10A H 0.883219 0.393513 0.330691 0.054 Uiso 1 1 calc R U . . .
H10B H 0.889778 0.506536 0.366905 0.054 Uiso 1 1 calc R U . . .
C11 C 0.77788(15) 0.50991(13) 0.19035(12) 0.0343(4) Uani 1 1 d . . . . .
C12 C 0.84833(18) 0.59489(15) 0.19917(14) 0.0477(5) Uani 1 1 d . . . . .
H12 H 0.864412 0.633453 0.252641 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8950(2) 0.62349(16) 0.13071(16) 0.0564(6) Uani 1 1 d . . . . .
H13 H 0.943633 0.679409 0.139107 0.068 Uiso 1 1 calc R U . . .
C14 C 0.8695(2) 0.56929(18) 0.05003(16) 0.0578(6) Uani 1 1 d . . . . .
H14 H 0.901018 0.588128 0.003837 0.069 Uiso 1 1 calc R U . . .
C15 C 0.79654(18) 0.48659(16) 0.03808(13) 0.0474(5) Uani 1 1 d . . . . .
H15 H 0.778226 0.450751 -0.016922 0.057 Uiso 1 1 calc R U . . .
C16 C 0.75019(15) 0.45621(13) 0.10703(12) 0.0349(4) Uani 1 1 d . . . . .
C17 C 0.67360(15) 0.36423(13) 0.09136(12) 0.0355(4) Uani 1 1 d . . . . .
C18 C 0.4220(2) 0.3015(2) 0.0254(2) 0.0865(9) Uani 1 1 d . . . . .
H18A H 0.385785 0.365908 0.005346 0.130 Uiso 1 1 calc R U . . .
H18B H 0.449340 0.300717 0.090970 0.130 Uiso 1 1 calc R U . . .
H18C H 0.368607 0.246830 0.005018 0.130 Uiso 1 1 calc R U . . .
C19 C 0.55641(14) 0.58052(12) 0.23096(11) 0.0313(4) Uani 1 1 d . . . . .
C20 C 0.48923(14) 0.67142(12) 0.24512(11) 0.0310(3) Uani 1 1 d . . . . .
C21 C 0.53702(15) 0.75216(13) 0.30270(14) 0.0427(4) Uani 1 1 d . . . . .
H21 H 0.613548 0.750594 0.334514 0.051 Uiso 1 1 calc R U . . .
C22 C 0.47141(18) 0.83493(15) 0.31300(15) 0.0490(5) Uani 1 1 d . . . . .
H22 H 0.503683 0.889432 0.350783 0.059 Uiso 1 1 calc R U . . .
C23 C 0.35858(17) 0.83557(16) 0.26696(13) 0.0460(5) Uani 1 1 d . . . . .
C24 C 0.30785(17) 0.75630(17) 0.21000(13) 0.0497(5) Uani 1 1 d . . . . .
H24 H 0.230820 0.757563 0.179758 0.060 Uiso 1 1 calc R U . . .
C25 C 0.37416(15) 0.67562(15) 0.19922(12) 0.0403(4) Uani 1 1 d . . . . .
H25 H 0.341391 0.622249 0.160193 0.048 Uiso 1 1 calc R U . . .
H1N H 0.573(2) 0.4237(18) -0.0230(16) 0.060 Uiso 1 1 d . U . . .
N1 N 0.58878(15) 0.36985(13) 0.01333(12) 0.0484(4) Uani 1 1 d . . . . .
O1 O 0.44776(14) 0.32754(13) 0.44613(11) 0.0668(4) Uani 1 1 d . . . . .
O2 O 0.80996(12) 0.41282(10) 0.42849(9) 0.0458(3) Uani 1 1 d . . . . .
O3 O 0.68706(11) 0.29157(9) 0.14361(9) 0.0450(3) Uani 1 1 d . . . . .
O4 O 0.51386(13) 0.28816(10) -0.01177(10) 0.0575(4) Uani 1 1 d . . . . .
O5 O 0.52037(12) 0.52590(9) 0.16416(9) 0.0460(3) Uani 1 1 d . . . . .
Br1 Br 0.2762(3) 0.9555(2) 0.2795(2) 0.0707(5) Uani 0.59(2) 1 d . U P A 1
Br1D Br 0.2604(7) 0.9380(8) 0.2880(5) 0.0909(13) Uani 0.41(2) 1 d . U P A 2
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'
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
O1 C1 C2 121.51(18) . . ?
O1 C1 C7 121.50(19) . . ?
C2 C1 C7 116.91(17) . . ?
C3 C2 C1 121.91(18) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 125.01(19) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
O2 C4 C3 102.88(14) . . ?
O2 C4 C5 111.84(16) . . ?
C3 C4 C5 108.46(16) . . ?
O2 C4 C6 109.68(14) . . ?
C3 C4 C6 110.87(16) . . ?
C5 C4 C6 112.68(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C4 111.56(14) . . ?
C7 C6 C8 111.58(14) . . ?
C4 C6 C8 110.14(14) . . ?
C7 C6 H6 107.8 . . ?
C4 C6 H6 107.8 . . ?
C8 C6 H6 107.8 . . ?
C1 C7 C6 114.52(16) . . ?
C1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C19 C8 C9 112.65(14) . . ?
C19 C8 C6 108.96(14) . . ?
C9 C8 C6 109.71(12) . . ?
C19 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
C6 C8 H8 108.5 . . ?
C11 C9 C10 108.58(15) . . ?
C11 C9 C8 114.17(13) . . ?
C10 C9 C8 109.46(14) . . ?
C11 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C8 C9 H9 108.2 . . ?
O2 C10 C9 112.05(16) . . ?
O2 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
O2 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C16 117.94(16) . . ?
C12 C11 C9 119.89(16) . . ?
C16 C11 C9 122.12(16) . . ?
C13 C12 C11 121.75(19) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.53(19) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 121.01(19) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.70(17) . . ?
C15 C16 C17 118.87(16) . . ?
C11 C16 C17 121.40(15) . . ?
O3 C17 N1 123.21(17) . . ?
O3 C17 C16 123.70(16) . . ?
N1 C17 C16 113.09(15) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 C20 119.95(15) . . ?
O5 C19 C8 121.28(15) . . ?
C20 C19 C8 118.70(14) . . ?
C21 C20 C25 118.36(16) . . ?
C21 C20 C19 122.63(15) . . ?
C25 C20 C19 119.02(15) . . ?
C22 C21 C20 120.43(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.22(18) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 122.02(17) . . ?
C22 C23 Br1D 121.6(3) . . ?
C24 C23 Br1D 116.0(3) . . ?
C22 C23 Br1 116.54(19) . . ?
C24 C23 Br1 121.33(18) . . ?
C25 C24 C23 118.16(18) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C20 121.80(17) . . ?
C24 C25 H25 119.1 . . ?
C20 C25 H25 119.1 . . ?
C17 N1 O4 119.34(16) . . ?
C17 N1 H1N 125.0(16) . . ?
O4 N1 H1N 115.6(16) . . ?
C10 O2 C4 114.25(13) . . ?
N1 O4 C18 109.93(16) . . ?
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
C1 O1 1.216(2) . ?
C1 C2 1.463(3) . ?
C1 C7 1.504(3) . ?
C2 C3 1.316(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.517(3) . ?
C3 H3 0.9300 . ?
C4 O2 1.446(2) . ?
C4 C5 1.520(3) . ?
C4 C6 1.535(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.530(2) . ?
C6 C8 1.560(2) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C19 1.516(2) . ?
C8 C9 1.538(2) . ?
C8 H8 0.9800 . ?
C9 C11 1.521(2) . ?
C9 C10 1.532(3) . ?
C9 H9 0.9800 . ?
C10 O2 1.423(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.391(3) . ?
C11 C16 1.405(2) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.503(2) . ?
C17 O3 1.219(2) . ?
C17 N1 1.343(2) . ?
C18 O4 1.414(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O5 1.218(2) . ?
C19 C20 1.497(2) . ?
C20 C21 1.390(2) . ?
C20 C25 1.392(2) . ?
C21 C22 1.385(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(3) . ?
C23 Br1D 1.891(5) . ?
C23 Br1 1.905(3) . ?
C24 C25 1.371(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N1 O4 1.391(2) . ?
N1 H1N 0.88(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
O1 C1 C2 C3 176.6(2) . . . . ?
C7 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 3.6(3) . . . . ?
C2 C3 C4 O2 -97.5(2) . . . . ?
C2 C3 C4 C5 143.9(2) . . . . ?
C2 C3 C4 C6 19.7(3) . . . . ?
O2 C4 C6 C7 68.48(18) . . . . ?
C3 C4 C6 C7 -44.46(19) . . . . ?
C5 C4 C6 C7 -166.23(16) . . . . ?
O2 C4 C6 C8 -56.01(18) . . . . ?
C3 C4 C6 C8 -168.95(14) . . . . ?
C5 C4 C6 C8 69.28(19) . . . . ?
O1 C1 C7 C6 156.22(18) . . . . ?
C2 C1 C7 C6 -27.1(2) . . . . ?
C4 C6 C7 C1 49.6(2) . . . . ?
C8 C6 C7 C1 173.23(15) . . . . ?
C7 C6 C8 C19 54.16(18) . . . . ?
C4 C6 C8 C19 178.64(13) . . . . ?
C7 C6 C8 C9 -69.59(18) . . . . ?
C4 C6 C8 C9 54.89(18) . . . . ?
C19 C8 C9 C11 63.11(19) . . . . ?
C6 C8 C9 C11 -175.33(14) . . . . ?
C19 C8 C9 C10 -174.95(14) . . . . ?
C6 C8 C9 C10 -53.39(18) . . . . ?
C11 C9 C10 O2 -179.41(14) . . . . ?
C8 C9 C10 O2 55.36(19) . . . . ?
C10 C9 C11 C12 -60.9(2) . . . . ?
C8 C9 C11 C12 61.5(2) . . . . ?
C10 C9 C11 C16 116.49(18) . . . . ?
C8 C9 C11 C16 -121.10(18) . . . . ?
C16 C11 C12 C13 -3.3(3) . . . . ?
C9 C11 C12 C13 174.20(18) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C14 C15 C16 C17 -178.55(18) . . . . ?
C12 C11 C16 C15 2.4(3) . . . . ?
C9 C11 C16 C15 -175.06(16) . . . . ?
C12 C11 C16 C17 -179.33(16) . . . . ?
C9 C11 C16 C17 3.2(3) . . . . ?
C15 C16 C17 O3 127.11(19) . . . . ?
C11 C16 C17 O3 -51.2(2) . . . . ?
C15 C16 C17 N1 -52.5(2) . . . . ?
C11 C16 C17 N1 129.20(18) . . . . ?
C9 C8 C19 O5 15.2(2) . . . . ?
C6 C8 C19 O5 -106.81(18) . . . . ?
C9 C8 C19 C20 -167.95(13) . . . . ?
C6 C8 C19 C20 70.06(17) . . . . ?
O5 C19 C20 C21 -160.95(17) . . . . ?
C8 C19 C20 C21 22.1(2) . . . . ?
O5 C19 C20 C25 19.3(2) . . . . ?
C8 C19 C20 C25 -157.65(15) . . . . ?
C25 C20 C21 C22 -0.7(3) . . . . ?
C19 C20 C21 C22 179.54(17) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C21 C22 C23 Br1D 172.8(5) . . . . ?
C21 C22 C23 Br1 -176.64(18) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
Br1D C23 C24 C25 -174.2(5) . . . . ?
Br1 C23 C24 C25 175.39(18) . . . . ?
C23 C24 C25 C20 1.1(3) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
C19 C20 C25 C24 179.36(16) . . . . ?
O3 C17 N1 O4 -2.1(3) . . . . ?
C16 C17 N1 O4 177.49(15) . . . . ?
C9 C10 O2 C4 -59.4(2) . . . . ?
C3 C4 O2 C10 177.24(16) . . . . ?
C5 C4 O2 C10 -66.6(2) . . . . ?
C6 C4 O2 C10 59.2(2) . . . . ?
C17 N1 O4 C18 89.6(2) . . . . ?
