# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C101
_database_code_depnum_ccdc_archive 'CCDC 1827574'
_audit_update_record             
;
2018-03-05 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;

_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            'C18 H22 O5'
_chemical_formula_weight         318.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   13.248(8)
_cell_length_b                   11.319(7)
_cell_length_c                   21.558(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3233(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2563
_cell_measurement_theta_min      2.4359
_cell_measurement_theta_max      22.8761

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   sadbas
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17621
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.1239
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3322
_reflns_number_gt                2258
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0897P)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_number_reflns         3322
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1671
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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 0.15394(14) 0.54705(16) 0.52902(7) 0.0399(5) Uani 1 1 d . . . . .
O2 O 0.20905(11) 0.24947(13) 0.72985(7) 0.0272(4) Uani 1 1 d . . . . .
O3 O 0.31959(16) 0.24530(18) 0.87695(8) 0.0506(5) Uani 1 1 d . . . . .
O4 O 0.19388(13) 0.14177(15) 0.83465(8) 0.0366(5) Uani 1 1 d . . . . .
O5 O 0.41084(12) 0.53385(14) 0.70461(8) 0.0315(4) Uani 1 1 d . . . . .
H5 H 0.3697 0.5783 0.7208 0.047 Uiso 1 1 calc R U . . .
C1 C 0.17425(18) 0.4756(2) 0.57916(10) 0.0303(6) Uani 1 1 d . . . . .
C2 C 0.26122(16) 0.4834(2) 0.61429(10) 0.0276(5) Uani 1 1 d . . . . .
H2 H 0.3101 0.5390 0.6042 0.033 Uiso 1 1 calc R U . . .
C3 C 0.27627(16) 0.4084(2) 0.66488(10) 0.0255(5) Uani 1 1 d . . . . .
C4 C 0.20243(16) 0.32677(19) 0.67966(10) 0.0245(5) Uani 1 1 d . . . . .
C5 C 0.11535(17) 0.3178(2) 0.64417(11) 0.0296(5) Uani 1 1 d . . . . .
H5A H 0.0667 0.2617 0.6541 0.036 Uiso 1 1 calc R U . . .
C6 C 0.10086(18) 0.3920(2) 0.59414(11) 0.0323(6) Uani 1 1 d . . . . .
H6 H 0.0423 0.3863 0.5705 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2295(2) 0.6301(3) 0.51251(12) 0.0468(7) Uani 1 1 d . . . . .
H7A H 0.2404 0.6835 0.5464 0.070 Uiso 1 1 calc R U . . .
H7B H 0.2080 0.6737 0.4767 0.070 Uiso 1 1 calc R U . . .
H7C H 0.2912 0.5892 0.5033 0.070 Uiso 1 1 calc R U . . .
C8 C 0.37120(16) 0.41644(19) 0.70358(10) 0.0252(5) Uani 1 1 d . . . . .
C9 C 0.34294(17) 0.3779(2) 0.76886(10) 0.0266(5) Uani 1 1 d . . . . .
H9A H 0.4022 0.3795 0.7952 0.032 Uiso 1 1 calc R U . . .
H9B H 0.2934 0.4320 0.7860 0.032 Uiso 1 1 calc R U . . .
C10 C 0.29972(16) 0.25412(19) 0.76695(10) 0.0255(5) Uani 1 1 d . . . . .
C11 C 0.27190(18) 0.2155(2) 0.83260(11) 0.0299(5) Uani 1 1 d . . . . .
C12 C 0.1678(2) 0.0985(3) 0.89584(11) 0.0411(7) Uani 1 1 d . . . . .
H12A H 0.2276 0.0702 0.9162 0.062 Uiso 1 1 calc R U . . .
H12B H 0.1200 0.0351 0.8921 0.062 Uiso 1 1 calc R U . . .
H12C H 0.1387 0.1614 0.9197 0.062 Uiso 1 1 calc R U . . .
C13 C 0.37811(17) 0.1675(2) 0.74107(11) 0.0302(6) Uani 1 1 d . . . . .
H13A H 0.4336 0.1607 0.7702 0.036 Uiso 1 1 calc R U . . .
H13B H 0.3475 0.0901 0.7368 0.036 Uiso 1 1 calc R U . . .
C14 C 0.41880(18) 0.2071(2) 0.67838(11) 0.0306(6) Uani 1 1 d . . . . .
H14A H 0.3659 0.1989 0.6476 0.037 Uiso 1 1 calc R U . . .
H14B H 0.4739 0.1555 0.6665 0.037 Uiso 1 1 calc R U . . .
C15 C 0.45649(16) 0.3354(2) 0.67820(10) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.5121 0.3395 0.7081 0.034 Uiso 1 1 calc R U . . .
C16 C 0.49852(17) 0.3749(2) 0.61647(11) 0.0339(6) Uani 1 1 d . . . . .
C17 C 0.4714(2) 0.3271(3) 0.56236(13) 0.0517(8) Uani 1 1 d . . . . .
H17A H 0.5010 0.3532 0.5257 0.062 Uiso 1 1 calc R U . . .
H17B H 0.4228 0.2677 0.5613 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5754(2) 0.4688(3) 0.61765(14) 0.0606(9) Uani 1 1 d . . . . .
H18A H 0.6031 0.4787 0.5768 0.091 Uiso 1 1 calc R U . . .
H18B H 0.6282 0.4474 0.6460 0.091 Uiso 1 1 calc R U . . .
H18C H 0.5449 0.5414 0.6309 0.091 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 C1 1.377(3) . ?
O1 C7 1.418(3) . ?
O2 C4 1.394(3) . ?
O2 C10 1.444(3) . ?
O3 C11 1.194(3) . ?
O4 C11 1.330(3) . ?
O4 C12 1.449(3) . ?
O5 C8 1.429(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.394(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.383(3) . ?
C3 C8 1.512(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.381(3) . ?
C8 C9 1.520(3) . ?
C8 C15 1.555(3) . ?
C9 C10 1.515(3) . ?
C10 C11 1.526(3) . ?
C10 C13 1.533(3) . ?
C13 C14 1.522(3) . ?
C14 C15 1.535(3) . ?
C15 C16 1.510(3) . ?
C16 C17 1.335(4) . ?
C16 C18 1.472(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
C1 O1 C7 116.6(2) . . ?
C4 O2 C10 117.34(17) . . ?
C11 O4 C12 115.33(19) . . ?
O1 C1 C2 123.8(2) . . ?
O1 C1 C6 116.4(2) . . ?
C2 C1 C6 119.9(2) . . ?
C1 C2 C3 120.6(2) . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 C8 120.1(2) . . ?
C2 C3 C8 120.9(2) . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 O2 123.60(19) . . ?
C5 C4 O2 115.73(19) . . ?
C6 C5 C4 120.1(2) . . ?
C5 C6 C1 119.8(2) . . ?
O5 C8 C3 111.74(18) . . ?
O5 C8 C9 110.05(17) . . ?
C3 C8 C9 106.77(18) . . ?
O5 C8 C15 106.69(17) . . ?
C3 C8 C15 112.00(18) . . ?
C9 C8 C15 109.60(18) . . ?
C10 C9 C8 109.48(18) . . ?
O2 C10 C9 111.30(17) . . ?
O2 C10 C11 107.60(18) . . ?
C9 C10 C11 109.32(18) . . ?
O2 C10 C13 109.79(18) . . ?
C9 C10 C13 110.20(18) . . ?
C11 C10 C13 108.55(18) . . ?
O3 C11 O4 124.2(2) . . ?
O3 C11 C10 122.3(2) . . ?
O4 C11 C10 113.47(19) . . ?
C14 C13 C10 112.01(19) . . ?
C13 C14 C15 113.32(18) . . ?
C16 C15 C14 113.70(19) . . ?
C16 C15 C8 113.8(2) . . ?
C14 C15 C8 108.71(18) . . ?
C17 C16 C18 119.6(2) . . ?
C17 C16 C15 123.4(2) . . ?
C18 C16 C15 117.0(2) . . ?

_refine_diff_density_max         0.730
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.073

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aaaaa
_database_code_depnum_ccdc_archive 'CCDC 1827719'
_audit_update_record             
;
2018-03-06 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Br N O7'
_chemical_formula_sum            'C24 H24 Br N O7'
_chemical_formula_weight         518.35
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5808(17)
_cell_length_b                   10.449(2)
_cell_length_c                   27.944(6)
_cell_angle_alpha                83.51(3)
_cell_angle_beta                 88.58(3)
_cell_angle_gamma                66.94(3)
_cell_volume                     2289.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2558
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.738
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS v.2.10 (Bruker,2003) was used for absorption correction. R(int) was 0.0567 before and 0.0212 after correction. The Ratio of minimum to maximum transmission is 0.5948. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11905
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.122
_diffrn_reflns_theta_max         25.122
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4907
_reflns_number_total             8000
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8000
_refine_ls_number_restraints     1173
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      0.984
_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)+(0.0631P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-O8 \\sim N2-O8A
 with sigma of 0.02
 N2-O9 \\sim N2-O9A
 with sigma of 0.02
3. Rigid bond restraints
 N1, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O8A)=Sof(O9A)=1-FVAR(1)
 Sof(O8)=Sof(O9)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C40(H40)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C39(H39A,H39B), C41(H41A,
 H41B), C42(H42A,H42B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C26(H26), C28(H28),
 C29(H29), C33(H33), C35(H35), C36(H36)
6.d X=CH2 refined with riding coordinates:
 C21(H21A,H21B), C45(H45A,H45B)
6.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C43(H43A,H43B,
 H43C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.01307(7) 0.77945(6) 0.76774(2) 0.0838(2) Uani 1 1 d . . . . .
O1 O 0.4488(5) 0.9055(4) 0.87868(16) 0.1143(16) Uani 1 1 d . . . . .
O2 O 0.5578(5) 0.7589(4) 0.94107(15) 0.0911(11) Uani 1 1 d . . . . .
O3 O 0.6170(3) 0.5230(2) 0.89762(9) 0.0393(6) Uani 1 1 d . . . . .
O4 O 1.1134(3) 0.1609(3) 0.98545(9) 0.0477(7) Uani 1 1 d . . . . .
O5 O 0.6756(3) 0.1380(2) 0.84838(9) 0.0423(6) Uani 1 1 d . . . . .
O6 O 0.3446(4) 0.3322(3) 0.76427(11) 0.0797(10) Uani 1 1 d . . . . .
O7 O 0.5895(4) 0.1490(3) 0.76310(10) 0.0623(8) Uani 1 1 d . . . . .
N1 N 0.5544(5) 0.7986(4) 0.89825(18) 0.0628(10) Uani 1 1 d . U . . .
C1 C 0.6866(4) 0.7113(4) 0.86815(14) 0.0400(8) Uani 1 1 d . U . . .
C2 C 0.7711(5) 0.7758(4) 0.83842(14) 0.0468(9) Uani 1 1 d . U . . .
H2 H 0.743085 0.871590 0.837322 0.056 Uiso 1 1 calc R . . . .
C3 C 0.8976(5) 0.6957(4) 0.81043(14) 0.0438(9) Uani 1 1 d . U . . .
C4 C 0.9397(5) 0.5534(4) 0.81217(14) 0.0459(9) Uani 1 1 d . U . . .
H4 H 1.027499 0.499425 0.793730 0.055 Uiso 1 1 calc R . . . .
C5 C 0.8503(5) 0.4917(4) 0.84151(14) 0.0418(8) Uani 1 1 d . U . . .
H5 H 0.879028 0.395888 0.842509 0.050 Uiso 1 1 calc R . . . .
C6 C 0.7190(4) 0.5694(4) 0.86947(13) 0.0356(8) Uani 1 1 d . U . . .
C7 C 0.5895(4) 0.3973(3) 0.89013(13) 0.0365(8) Uani 1 1 d . U . . .
C8 C 0.7491(4) 0.2695(3) 0.90419(13) 0.0349(8) Uani 1 1 d . U . . .
C9 C 0.8638(4) 0.2669(4) 0.93916(13) 0.0378(8) Uani 1 1 d . U . . .
H9 H 0.840486 0.345027 0.955460 0.045 Uiso 1 1 calc R . . . .
C10 C 1.0115(4) 0.1504(4) 0.94999(13) 0.0370(8) Uani 1 1 d . U . . .
C11 C 1.0485(5) 0.0339(4) 0.92611(13) 0.0424(9) Uani 1 1 d . U . . .
H11 H 1.148918 -0.043948 0.932899 0.051 Uiso 1 1 calc R . . . .
C12 C 0.9338(5) 0.0342(4) 0.89171(13) 0.0416(9) Uani 1 1 d . U . . .
H12 H 0.957815 -0.044211 0.875513 0.050 Uiso 1 1 calc R . . . .
C13 C 0.7844(4) 0.1500(4) 0.88140(12) 0.0348(8) Uani 1 1 d . U . . .
C14 C 0.5197(4) 0.2570(3) 0.83552(13) 0.0387(8) Uani 1 1 d . U . . .
C15 C 0.5418(5) 0.3949(3) 0.83796(13) 0.0395(8) Uani 1 1 d . U . . .
H15A H 0.630400 0.400033 0.816560 0.047 Uiso 1 1 calc R . . . .
H15B H 0.437210 0.473905 0.828339 0.047 Uiso 1 1 calc R . . . .
C16 C 0.4456(4) 0.3989(4) 0.92458(14) 0.0397(8) Uani 1 1 d . U . . .
H16 H 0.490203 0.390133 0.957272 0.048 Uiso 1 1 calc R . . . .
C17 C 0.4137(5) 0.2641(4) 0.92071(14) 0.0457(9) Uani 1 1 d . U . . .
H17A H 0.512094 0.183066 0.933317 0.055 Uiso 1 1 calc R . . . .
H17B H 0.317600 0.266322 0.940128 0.055 Uiso 1 1 calc R . . . .
C18 C 0.3792(5) 0.2503(4) 0.86889(14) 0.0464(9) Uani 1 1 d . U . . .
H18A H 0.272697 0.324948 0.857723 0.056 Uiso 1 1 calc R . . . .
H18B H 0.367993 0.161924 0.867548 0.056 Uiso 1 1 calc R . . . .
C19 C 1.2629(5) 0.0408(4) 0.99957(14) 0.0500(10) Uani 1 1 d . U . . .
H19A H 1.340886 0.023574 0.973516 0.075 Uiso 1 1 calc GR . . . .
H19B H 1.234077 -0.038958 1.007563 0.075 Uiso 1 1 calc GR . . . .
H19C H 1.314486 0.056693 1.027164 0.075 Uiso 1 1 calc GR . . . .
C20 C 0.2801(5) 0.5274(4) 0.92027(15) 0.0452(9) Uani 1 1 d . U . . .
C21 C 0.2466(6) 0.6424(4) 0.89055(18) 0.0657(12) Uani 1 1 d . U . . .
H21A H 0.140855 0.715580 0.890665 0.079 Uiso 1 1 calc R . . . .
H21B H 0.328567 0.650393 0.869441 0.079 Uiso 1 1 calc R . . . .
C22 C 0.1457(6) 0.5180(5) 0.95362(19) 0.0794(14) Uani 1 1 d . U . . .
H22A H 0.093759 0.461694 0.941370 0.119 Uiso 1 1 calc GR . . . .
H22B H 0.061621 0.610255 0.956075 0.119 Uiso 1 1 calc GR . . . .
H22C H 0.195293 0.476193 0.984879 0.119 Uiso 1 1 calc GR . . . .
C23 C 0.4742(5) 0.2501(4) 0.78379(15) 0.0470(9) Uani 1 1 d . U . . .
C24 C 0.5550(7) 0.1414(5) 0.71294(16) 0.0788(15) Uani 1 1 d . U . . .
H24A H 0.560685 0.220965 0.693306 0.118 Uiso 1 1 calc GR . . . .
H24B H 0.443901 0.141213 0.709904 0.118 Uiso 1 1 calc GR . . . .
H24C H 0.637642 0.057079 0.702561 0.118 Uiso 1 1 calc GR . . . .
Br2 Br 0.50528(7) 0.79323(6) 0.74977(2) 0.0890(2) Uani 1 1 d . . . . .
O8 O -0.1205(11) 0.927(2) 0.6309(6) 0.095(6) Uani 0.43(2) 1 d D . P A 1
O8A O -0.0849(13) 0.9995(11) 0.6448(3) 0.080(4) Uani 0.57(2) 1 d D . P A 2
O9 O 0.052(2) 0.9881(19) 0.5876(7) 0.107(5) Uani 0.43(2) 1 d D . P A 1
O9A O 0.0158(16) 0.9291(13) 0.5777(3) 0.088(4) Uani 0.57(2) 1 d D . P A 2
O10 O 0.1088(3) 0.6419(2) 0.60698(9) 0.0429(6) Uani 1 1 d . . . . .
O11 O 0.6028(3) 0.3246(3) 0.51952(10) 0.0577(8) Uani 1 1 d . . . . .
O12 O 0.1483(3) 0.2241(2) 0.64560(9) 0.0495(7) Uani 1 1 d . . . . .
O13 O -0.1665(4) 0.3593(3) 0.73073(12) 0.0828(11) Uani 1 1 d . . . . .
O14 O 0.0746(4) 0.1742(3) 0.73006(10) 0.0585(8) Uani 1 1 d . . . . .
N2 N 0.0195(5) 0.9172(4) 0.61972(15) 0.0524(9) Uani 1 1 d D . . . .
C25 C 0.1650(4) 0.8060(4) 0.64637(13) 0.0383(8) Uani 1 1 d . U . . .
C26 C 0.2529(5) 0.8463(4) 0.67815(14) 0.0442(9) Uani 1 1 d . U . . .
H26 H 0.223093 0.940165 0.681967 0.053 Uiso 1 1 calc R . . . .
C27 C 0.3852(5) 0.7436(4) 0.70388(14) 0.0448(9) Uani 1 1 d . U . . .
C28 C 0.4307(5) 0.6057(4) 0.69808(14) 0.0476(10) Uani 1 1 d . U . . .
H28 H 0.521697 0.537830 0.715830 0.057 Uiso 1 1 calc R . . . .
C29 C 0.3426(5) 0.5666(4) 0.66615(14) 0.0444(9) Uani 1 1 d . U . . .
H29 H 0.375600 0.472563 0.662064 0.053 Uiso 1 1 calc R . . . .
C30 C 0.2051(4) 0.6663(4) 0.64006(13) 0.0368(8) Uani 1 1 d . U . . .
C31 C 0.0815(5) 0.5117(4) 0.61019(13) 0.0399(8) Uani 1 1 d . U . . .
C32 C 0.2370(5) 0.3907(4) 0.59630(13) 0.0385(8) Uani 1 1 d . U . . .
C33 C 0.3563(5) 0.4084(4) 0.56458(13) 0.0414(8) Uani 1 1 d . U . . .
H33 H 0.342368 0.498305 0.551630 0.050 Uiso 1 1 calc R . . . .
C34 C 0.4954(5) 0.2953(4) 0.55184(13) 0.0406(9) Uani 1 1 d . U . . .
C35 C 0.5184(5) 0.1615(4) 0.57219(14) 0.0457(9) Uani 1 1 d . U . . .
H35 H 0.613231 0.084678 0.564920 0.055 Uiso 1 1 calc R . . . .
C36 C 0.4001(5) 0.1433(4) 0.60312(14) 0.0465(9) Uani 1 1 d . U . . .
H36 H 0.414790 0.053338 0.616166 0.056 Uiso 1 1 calc R . . . .
C37 C 0.2596(5) 0.2557(4) 0.61530(13) 0.0423(8) Uani 1 1 d . U . . .
C38 C 0.0001(5) 0.3370(4) 0.65958(14) 0.0450(9) Uani 1 1 d . U . . .
C39 C 0.0337(5) 0.4702(4) 0.66039(13) 0.0438(8) Uani 1 1 d . U . . .
H39A H -0.066938 0.544923 0.670312 0.053 Uiso 1 1 calc R . . . .
H39B H 0.125083 0.453396 0.683134 0.053 Uiso 1 1 calc R . . . .
C40 C -0.0617(5) 0.5446(4) 0.57251(14) 0.0451(9) Uani 1 1 d . U . . .
H40 H -0.007824 0.546740 0.541261 0.054 Uiso 1 1 calc R . . . .
C41 C -0.1160(5) 0.4202(4) 0.57423(15) 0.0540(10) Uani 1 1 d . U . . .
H41A H -0.218985 0.448931 0.554938 0.065 Uiso 1 1 calc R . . . .
H41B H -0.028773 0.344937 0.559666 0.065 Uiso 1 1 calc R . . . .
C42 C -0.1472(5) 0.3642(4) 0.62484(15) 0.0559(10) Uani 1 1 d . U . . .
H42A H -0.250228 0.431374 0.636898 0.067 Uiso 1 1 calc R . . . .
H42B H -0.163025 0.277745 0.623398 0.067 Uiso 1 1 calc R . . . .
C43 C 0.7302(6) 0.2114(5) 0.49999(18) 0.0715(14) Uani 1 1 d . U . . .
H43A H 0.788362 0.246792 0.475568 0.107 Uiso 1 1 calc GR . . . .
H43B H 0.679550 0.156666 0.486081 0.107 Uiso 1 1 calc GR . . . .
H43C H 0.809412 0.153987 0.525060 0.107 Uiso 1 1 calc GR . . . .
C44 C -0.2078(5) 0.6852(4) 0.57130(17) 0.0570(10) Uani 1 1 d . U . . .
C45 C -0.3254(7) 0.7198(6) 0.6064(2) 0.115(2) Uani 1 1 d . U . . .
H45A H -0.416221 0.806218 0.603037 0.138 Uiso 1 1 calc R . . . .
H45B H -0.314920 0.656881 0.633655 0.138 Uiso 1 1 calc R . . . .
C46 C -0.2233(7) 0.7812(5) 0.52941(18) 0.0805(15) Uani 1 1 d . U . . .
H46A H -0.125663 0.804718 0.527332 0.121 Uiso 1 1 calc GR . . . .
H46B H -0.323384 0.864584 0.531381 0.121 Uiso 1 1 calc GR . . . .
H46C H -0.231362 0.738979 0.501292 0.121 Uiso 1 1 calc GR . . . .
C47 C -0.0416(6) 0.2915(4) 0.71029(15) 0.0500(10) Uani 1 1 d . U . . .
C48 C 0.0492(6) 0.1292(5) 0.77933(15) 0.0734(14) Uani 1 1 d . U . . .
H48A H -0.062727 0.129554 0.782300 0.110 Uiso 1 1 calc GR . . . .
H48B H 0.061921 0.191769 0.800084 0.110 Uiso 1 1 calc GR . . . .
H48C H 0.131349 0.036166 0.788357 0.110 Uiso 1 1 calc GR . . . .


_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 C3 1.885(4) . ?
O1 N1 1.209(5) . ?
O2 N1 1.218(5) . ?
O3 C6 1.353(4) . ?
O3 C7 1.460(4) . ?
O4 C10 1.380(4) . ?
O4 C19 1.424(4) . ?
O5 C13 1.378(4) . ?
O5 C14 1.444(4) . ?
O6 C23 1.203(4) . ?
O7 C23 1.311(5) . ?
O7 C24 1.457(5) . ?
N1 C1 1.464(5) . ?
C1 C2 1.378(5) . ?
C1 C6 1.394(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(5) . ?
C3 C4 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C7 C8 1.513(5) . ?
C7 C15 1.530(5) . ?
C7 C16 1.543(5) . ?
C8 C9 1.395(5) . ?
C8 C13 1.389(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(5) . ?
C10 C11 1.377(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(4) . ?
C14 C15 1.534(5) . ?
C14 C18 1.525(5) . ?
C14 C23 1.523(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9800 . ?
C16 C17 1.552(5) . ?
C16 C20 1.520(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.519(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.316(5) . ?
C20 C22 1.491(6) . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Br2 C27 1.900(4) . ?
O8 N2 1.202(10) . ?
O8A N2 1.239(7) . ?
O9 N2 1.198(11) . ?
O9A N2 1.166(7) . ?
O10 C30 1.363(4) . ?
O10 C31 1.462(4) . ?
O11 C34 1.370(4) . ?
O11 C43 1.412(5) . ?
O12 C37 1.372(4) . ?
O12 C38 1.437(4) . ?
O13 C47 1.201(5) . ?
O14 C47 1.311(5) . ?
O14 C48 1.444(5) . ?
N2 C25 1.475(5) . ?
C25 C26 1.378(5) . ?
C25 C30 1.394(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(5) . ?
C27 C28 1.365(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(5) . ?
C31 C32 1.515(5) . ?
C31 C39 1.516(5) . ?
C31 C40 1.545(5) . ?
C32 C33 1.391(5) . ?
C32 C37 1.389(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(5) . ?
C34 C35 1.388(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(5) . ?
C38 C39 1.531(5) . ?
C38 C42 1.529(5) . ?
C38 C47 1.522(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40 0.9800 . ?
C40 C41 1.538(5) . ?
C40 C44 1.510(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.527(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.362(6) . ?
C44 C46 1.425(6) . ?
C45 H45A 0.9300 . ?
C45 H45B 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
C6 O3 C7 122.7(3) . . ?
C10 O4 C19 117.4(3) . . ?
C13 O5 C14 118.5(2) . . ?
C23 O7 C24 115.9(3) . . ?
O1 N1 O2 124.5(4) . . ?
O1 N1 C1 117.4(4) . . ?
O2 N1 C1 118.1(4) . . ?
C2 C1 N1 117.5(3) . . ?
C2 C1 C6 122.8(3) . . ?
C6 C1 N1 119.7(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 Br1 120.3(3) . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 Br1 118.9(3) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
O3 C6 C1 116.2(3) . . ?
O3 C6 C5 127.2(3) . . ?
C5 C6 C1 116.7(3) . . ?
O3 C7 C8 109.3(3) . . ?
O3 C7 C15 113.1(3) . . ?
O3 C7 C16 104.4(3) . . ?
C8 C7 C15 108.5(3) . . ?
C8 C7 C16 110.2(3) . . ?
C15 C7 C16 111.3(3) . . ?
C9 C8 C7 122.4(3) . . ?
C13 C8 C7 119.2(3) . . ?
C13 C8 C9 118.3(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
O4 C10 C9 115.4(3) . . ?
C11 C10 O4 124.4(3) . . ?
C11 C10 C9 120.3(3) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
O5 C13 C8 123.3(3) . . ?
O5 C13 C12 116.3(3) . . ?
C12 C13 C8 120.4(3) . . ?
O5 C14 C15 111.1(3) . . ?
O5 C14 C18 110.0(3) . . ?
O5 C14 C23 107.2(3) . . ?
C18 C14 C15 109.9(3) . . ?
C23 C14 C15 108.6(3) . . ?
C23 C14 C18 109.9(3) . . ?
C7 C15 C14 107.2(3) . . ?
C7 C15 H15A 110.3 . . ?
C7 C15 H15B 110.3 . . ?
C14 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
C7 C16 H16 106.3 . . ?
C7 C16 C17 107.8(3) . . ?
C17 C16 H16 106.3 . . ?
C20 C16 C7 118.4(3) . . ?
C20 C16 H16 106.3 . . ?
C20 C16 C17 110.9(3) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.5(3) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C14 C18 H18A 109.2 . . ?
C14 C18 H18B 109.2 . . ?
C17 C18 C14 112.2(3) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C16 126.5(4) . . ?
C21 C20 C22 118.6(4) . . ?
C22 C20 C16 114.9(4) . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C23 O7 124.2(4) . . ?
O6 C23 C14 121.9(4) . . ?
O7 C23 C14 113.8(3) . . ?
O7 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
O7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 O10 C31 122.3(3) . . ?
C34 O11 C43 118.0(3) . . ?
C37 O12 C38 118.5(3) . . ?
C47 O14 C48 116.7(3) . . ?
O8 N2 C25 118.0(6) . . ?
O8A N2 C25 115.3(5) . . ?
O9 N2 O8 125.6(10) . . ?
O9 N2 C25 116.4(8) . . ?
O9A N2 O8A 124.6(6) . . ?
O9A N2 C25 119.8(5) . . ?
C26 C25 N2 117.4(3) . . ?
C26 C25 C30 122.6(3) . . ?
C30 C25 N2 119.9(3) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 H26 121.1 . . ?
C26 C27 Br2 119.4(3) . . ?
C28 C27 Br2 119.2(3) . . ?
C28 C27 C26 121.4(4) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
O10 C30 C25 116.3(3) . . ?
O10 C30 C29 126.3(3) . . ?
C29 C30 C25 117.3(3) . . ?
O10 C31 C32 112.0(3) . . ?
O10 C31 C39 112.3(3) . . ?
O10 C31 C40 103.3(3) . . ?
C32 C31 C39 107.7(3) . . ?
C32 C31 C40 109.1(3) . . ?
C39 C31 C40 112.5(3) . . ?
C33 C32 C31 122.9(3) . . ?
C37 C32 C31 118.5(3) . . ?
C37 C32 C33 118.5(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.5(3) . . ?
C34 C33 H33 119.2 . . ?
O11 C34 C33 116.6(3) . . ?
O11 C34 C35 124.2(3) . . ?
C33 C34 C35 119.1(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.5(4) . . ?
C37 C36 H36 119.2 . . ?
O12 C37 C32 124.1(3) . . ?
O12 C37 C36 116.1(3) . . ?
C36 C37 C32 119.7(4) . . ?
O12 C38 C39 111.1(3) . . ?
O12 C38 C42 109.7(3) . . ?
O12 C38 C47 107.0(3) . . ?
C42 C38 C39 110.2(3) . . ?
C47 C38 C39 108.8(3) . . ?
C47 C38 C42 110.2(3) . . ?
C31 C39 C38 108.4(3) . . ?
C31 C39 H39A 110.0 . . ?
C31 C39 H39B 110.0 . . ?
C38 C39 H39A 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C31 C40 H40 104.9 . . ?
C41 C40 C31 109.8(3) . . ?
C41 C40 H40 104.9 . . ?
C44 C40 C31 117.1(3) . . ?
C44 C40 H40 104.9 . . ?
C44 C40 C41 114.0(3) . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 C40 114.4(3) . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C38 C42 C41 111.9(3) . . ?
C38 C42 H42A 109.2 . . ?
C38 C42 H42B 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
O11 C43 H43A 109.5 . . ?
O11 C43 H43B 109.5 . . ?
O11 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C40 123.5(4) . . ?
C45 C44 C46 120.2(4) . . ?
C46 C44 C40 116.2(4) . . ?
C44 C45 H45A 120.0 . . ?
C44 C45 H45B 120.0 . . ?
H45A C45 H45B 120.0 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O13 C47 O14 123.4(4) . . ?
O13 C47 C38 123.0(4) . . ?
O14 C47 C38 113.6(4) . . ?
O14 C48 H48A 109.5 . . ?
O14 C48 H48B 109.5 . . ?
O14 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
