# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_rb100m
_database_code_depnum_ccdc_archive 'CCDC 1895902'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 Br O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         359.25

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.9582(5)
_cell_length_b                   9.1314(3)
_cell_length_c                   10.7679(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.0981(11)
_cell_angle_gamma                90
_cell_volume                     1568.82(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7837
_cell_measurement_theta_min      2.5531
_cell_measurement_theta_max      36.2365
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736

_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            27317
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         36.35
_diffrn_reflns_theta_full        36.35
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             7552
_reflns_number_gt                5423
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0847
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_number_reflns         7552
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+0.5508P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.715
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.45697(2) -0.34471(2) 1.06080(2) 0.02078(5) Uani d . . . 1 . .
C C1 0.28048(8) 0.35223(14) 0.93593(12) 0.0127(2) Uani d . . . 1 . .
H H1A 0.2975 0.2968 0.8616 0.015 Uiso calc U . R 1 . .
H H1B 0.2998 0.4546 0.9268 0.015 Uiso calc U . R 1 . .
C C2 0.18510(8) 0.34928(13) 0.94579(12) 0.0111(2) Uani d . . . 1 . .
H H2 0.1682 0.4134 1.0163 0.013 Uiso calc U . R 1 . .
C C3 0.14032(8) 0.40191(14) 0.82597(12) 0.0112(2) Uani d . . . 1 . .
H H3 0.1615 0.3416 0.7557 0.013 Uiso calc U . R 1 . .
C C4 0.04552(8) 0.37528(14) 0.83437(13) 0.0135(2) Uani d . . . 1 . .
H H4A 0.0216 0.4434 0.8958 0.016 Uiso calc U . R 1 . .
H H4B 0.0184 0.3954 0.7527 0.016 Uiso calc U . R 1 . .
C C5 0.02715(8) 0.21787(15) 0.87274(13) 0.0156(2) Uani d . . . 1 . .
H H5A -0.0337 0.2056 0.8861 0.019 Uiso calc U . R 1 . .
H H5B 0.0439 0.1497 0.8062 0.019 Uiso calc U . R 1 . .
C C6 0.07569(8) 0.18338(15) 0.99172(13) 0.0146(2) Uani d . . . 1 . .
H H6A 0.0574 0.2498 1.0586 0.017 Uiso calc U . R 1 . .
H H6B 0.0638 0.0815 1.0175 0.017 Uiso calc U . R 1 . .
C C7 0.32052(8) 0.28493(14) 1.05116(12) 0.0127(2) Uani d . . . 1 . .
C C8 0.35895(8) 0.13584(13) 1.04584(12) 0.0111(2) Uani d . . . 1 . .
C C9 0.40614(8) 0.08673(15) 1.14838(12) 0.0138(2) Uani d . . . 1 . .
H H9 0.4169 0.1512 1.216 0.017 Uiso calc U . R 1 . .
C C10 0.43735(8) -0.05465(15) 1.15259(13) 0.0156(2) Uani d . . . 1 . .
H H10 0.4698 -0.0876 1.222 0.019 Uiso calc U . R 1 . .
C C11 0.42020(8) -0.14723(14) 1.05308(13) 0.0139(2) Uani d . . . 1 . .
C C12 0.37517(8) -0.10125(15) 0.94914(13) 0.0150(2) Uani d . . . 1 . .
H H12 0.365 -0.166 0.8815 0.018 Uiso calc U . R 1 . .
C C13 0.34502(8) 0.04152(15) 0.94557(12) 0.0135(2) Uani d . . . 1 . .
H H13 0.3147 0.0751 0.8743 0.016 Uiso calc U . R 1 . .
C C14 0.15992(8) 0.56068(14) 0.79819(11) 0.0111(2) Uani d . . . 1 . .
C C15 0.13484(9) 0.67163(14) 0.87914(12) 0.0142(2) Uani d . . . 1 . .
H H15 0.1056 0.6466 0.9522 0.017 Uiso calc U . R 1 . .
C C16 0.15196(9) 0.81766(15) 0.85435(13) 0.0169(3) Uani d . . . 1 . .
H H16 0.1344 0.8916 0.9103 0.02 Uiso calc U . R 1 . .
C C17 0.19489(9) 0.85617(15) 0.74739(14) 0.0174(3) Uani d . . . 1 . .
H H17 0.2066 0.956 0.7299 0.021 Uiso calc U . R 1 . .
C C18 0.22026(9) 0.74716(16) 0.66713(13) 0.0169(3) Uani d . . . 1 . .
H H18 0.2497 0.7724 0.5943 0.02 Uiso calc U . R 1 . .
C C19 0.20295(8) 0.60035(15) 0.69224(12) 0.0143(2) Uani d . . . 1 . .
H H19 0.2208 0.5267 0.6363 0.017 Uiso calc U . R 1 . .
O O1 0.16357(6) 0.20057(10) 0.97379(9) 0.01335(17) Uani d . . . 1 . .
O O2 0.31952(7) 0.35175(11) 1.14940(10) 0.0196(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C11 . 1.8976(13) ?
C1 C7 . 1.5150(18) ?
C1 C2 . 1.5282(18) ?
C2 O1 . 1.4342(15) ?
C2 C3 . 1.5397(17) ?
C3 C14 . 1.5142(18) ?
C3 C4 . 1.5367(18) ?
C4 C5 . 1.5255(19) ?
C5 C6 . 1.517(2) ?
C6 O1 . 1.4279(16) ?
C7 O2 . 1.2215(16) ?
C7 C8 . 1.4947(18) ?
C8 C13 . 1.3956(18) ?
C8 C9 . 1.3984(18) ?
C9 C10 . 1.3841(19) ?
C10 C11 . 1.3879(19) ?
C11 C12 . 1.3837(19) ?
C12 C13 . 1.3899(19) ?
C14 C19 . 1.3908(18) ?
C14 C15 . 1.4000(18) ?
C15 C16 . 1.3881(19) ?
C16 C17 . 1.396(2) ?
C17 C18 . 1.384(2) ?
C18 C19 . 1.396(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 C1 C2 . . 109.94(10) ?
O1 C2 C1 . . 105.92(10) ?
O1 C2 C3 . . 111.25(10) ?
C1 C2 C3 . . 112.53(10) ?
C14 C3 C4 . . 111.75(10) ?
C14 C3 C2 . . 111.72(10) ?
C4 C3 C2 . . 110.05(10) ?
C5 C4 C3 . . 111.07(11) ?
C6 C5 C4 . . 109.06(11) ?
O1 C6 C5 . . 110.48(11) ?
O2 C7 C8 . . 120.02(12) ?
O2 C7 C1 . . 119.62(12) ?
C8 C7 C1 . . 120.33(11) ?
C13 C8 C9 . . 119.23(12) ?
C13 C8 C7 . . 122.17(11) ?
C9 C8 C7 . . 118.49(11) ?
C10 C9 C8 . . 120.86(12) ?
C9 C10 C11 . . 118.51(12) ?
C12 C11 C10 . . 122.09(12) ?
C12 C11 Br1 . . 118.63(10) ?
C10 C11 Br1 . . 119.26(10) ?
C11 C12 C13 . . 118.76(12) ?
C12 C13 C8 . . 120.50(12) ?
C19 C14 C15 . . 118.28(12) ?
C19 C14 C3 . . 121.24(11) ?
C15 C14 C3 . . 120.48(11) ?
C16 C15 C14 . . 121.05(13) ?
C15 C16 C17 . . 120.13(13) ?
C18 C17 C16 . . 119.21(13) ?
C17 C18 C19 . . 120.56(13) ?
C14 C19 C18 . . 120.77(13) ?
C6 O1 C2 . . 111.86(10) ?

####################################################################### 
# 
# 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_rb107m
_database_code_depnum_ccdc_archive 'CCDC 1895904'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 Br O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         359.25
_chemical_absolute_configuration ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.185(2)
_cell_length_b                   5.7454(7)
_cell_length_c                   29.323(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3232.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.2321
_cell_measurement_theta_max      27.8080
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472

_exptl_absorpt_coefficient_mu    2.548
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            18414
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_full        27.94
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             7547
_reflns_number_gt                5514
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1637
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.033
_refine_ls_number_reflns         7547
_refine_ls_number_parameters     398
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+2.4536P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.354
_refine_diff_density_min         -0.874
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(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'
Br Br -0.2901 2.4595 '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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.16377(5) 0.60510(17) 0.45677(3) 0.0284(2) Uani d . . . 1 . .
Br Br2 0.60808(5) 0.39294(18) 0.54169(3) 0.0290(2) Uani d . . . 1 . .
C C1 0.8062(5) 0.3604(18) 0.3362(3) 0.023(2) Uani d . . . 1 . .
H H1 0.807169 0.21204 0.350506 0.028 Uiso calc U . R 1 . .
C C2 0.8672(6) 0.4804(19) 0.3309(3) 0.028(2) Uani d . . . 1 . .
H H2 0.909744 0.415583 0.341514 0.034 Uiso calc U . R 1 . .
C C3 0.8668(6) 0.696(2) 0.3100(3) 0.028(2) Uani d . . . 1 . .
H H3 0.908799 0.78201 0.306192 0.034 Uiso calc U . R 1 . .
C C4 0.8036(6) 0.785(2) 0.2947(4) 0.029(3) Uani d . . . 1 . .
H H4 0.802889 0.933451 0.280436 0.034 Uiso calc U . R 1 . .
C C5 0.7424(5) 0.666(2) 0.2995(3) 0.025(2) Uani d . . . 1 . .
H H5 0.700039 0.729286 0.288205 0.03 Uiso calc U . R 1 . .
C C6 0.7428(5) 0.4489(16) 0.3213(3) 0.021(2) Uani d . . . 1 . .
C C7 0.6752(5) 0.3154(19) 0.3303(3) 0.020(2) Uani d . . . 1 . .
H H7 0.688332 0.154804 0.340208 0.024 Uiso calc U . R 1 . .
C C8 0.6266(6) 0.292(2) 0.2901(4) 0.036(3) Uani d . . . 1 . .
H H8A 0.617389 0.447562 0.277091 0.044 Uiso calc U . R 1 . .
H H8B 0.649389 0.196288 0.26624 0.044 Uiso calc U . R 1 . .
C C9 0.5589(5) 0.181(2) 0.3031(4) 0.033(3) Uani d . . . 1 . .
H H9A 0.52779 0.177831 0.276153 0.04 Uiso calc U . R 1 . .
H H9B 0.567558 0.017744 0.312444 0.04 Uiso calc U . R 1 . .
C C10 0.5668(5) 0.3038(18) 0.3793(3) 0.022(2) Uani d . . . 1 . .
H H10 0.576956 0.140155 0.388836 0.027 Uiso calc U . R 1 . .
C C11 0.6362(5) 0.4306(18) 0.3700(3) 0.019(2) Uani d . . . 1 . .
H H11A 0.626707 0.595647 0.36246 0.023 Uiso calc U . R 1 . .
H H11B 0.665564 0.426349 0.397686 0.023 Uiso calc U . R 1 . .
C C12 0.5253(5) 0.4239(17) 0.4166(3) 0.024(2) Uani d . . . 1 . .
H H12A 0.505962 0.572012 0.404868 0.029 Uiso calc U . R 1 . .
H H12B 0.556252 0.460226 0.442651 0.029 Uiso calc U . R 1 . .
C C13 0.4655(5) 0.2656(18) 0.4327(3) 0.023(2) Uani d . . . 1 . .
C C14 0.3942(5) 0.3602(17) 0.4387(3) 0.0182(19) Uani d . . . 1 . .
C C15 0.3736(6) 0.5783(17) 0.4229(3) 0.026(2) Uani d . . . 1 . .
H H15 0.406864 0.678699 0.409124 0.031 Uiso calc U . R 1 . .
C C16 0.3041(5) 0.6502(17) 0.4271(3) 0.023(2) Uani d . . . 1 . .
H H16 0.289578 0.795482 0.414862 0.028 Uiso calc U . R 1 . .
C C17 0.2572(5) 0.5091(18) 0.4489(3) 0.021(2) Uani d . . . 1 . .
C C18 0.2775(5) 0.2904(17) 0.4658(3) 0.023(2) Uani d . . . 1 . .
H H18 0.244676 0.193302 0.480913 0.027 Uiso calc U . R 1 . .
C C19 0.3451(4) 0.2189(17) 0.4603(4) 0.0201(19) Uani d . . . 1 . .
H H19 0.358779 0.070394 0.471401 0.024 Uiso calc U . R 1 . .
C C20 -0.0343(6) 0.6348(19) 0.6641(4) 0.028(2) Uani d . . . 1 . .
H H20 -0.036908 0.779804 0.648584 0.033 Uiso calc U . R 1 . .
C C21 -0.0948(5) 0.5110(19) 0.6722(3) 0.025(2) Uani d . . . 1 . .
H H21 -0.138412 0.57046 0.662127 0.03 Uiso calc U . R 1 . .
C C22 -0.0919(6) 0.301(2) 0.6950(4) 0.030(3) Uani d . . . 1 . .
H H22 -0.133747 0.218343 0.701333 0.036 Uiso calc U . R 1 . .
C C23 -0.0300(6) 0.211(2) 0.7084(4) 0.028(3) Uani d . . . 1 . .
H H23 -0.02844 0.063287 0.722775 0.033 Uiso calc U . R 1 . .
C C24 0.0317(6) 0.3352(18) 0.7014(3) 0.026(2) Uani d . . . 1 . .
H H24 0.074651 0.274362 0.712193 0.031 Uiso calc U . R 1 . .
C C25 0.0305(5) 0.5514(17) 0.6781(3) 0.020(2) Uani d . . . 1 . .
C C26 0.0967(5) 0.683(2) 0.6674(4) 0.025(2) Uani d . . . 1 . .
H H26 0.0828 0.842115 0.656689 0.03 Uiso calc U . R 1 . .
C C27 0.1460(6) 0.715(2) 0.7078(4) 0.033(3) Uani d . . . 1 . .
H H27A 0.12258 0.809345 0.731563 0.04 Uiso calc U . R 1 . .
H H27B 0.156944 0.561037 0.721089 0.04 Uiso calc U . R 1 . .
C C28 0.2125(6) 0.833(2) 0.6939(4) 0.038(3) Uani d . . . 1 . .
H H28A 0.202083 0.992226 0.682865 0.046 Uiso calc U . R 1 . .
H H28B 0.243774 0.846149 0.720601 0.046 Uiso calc U . R 1 . .
C C29 0.2039(5) 0.6927(19) 0.6186(3) 0.023(2) Uani d . . . 1 . .
H H29 0.192633 0.85562 0.609129 0.027 Uiso calc U . R 1 . .
C C30 0.1365(5) 0.5678(17) 0.6288(3) 0.021(2) Uani d . . . 1 . .
H H30A 0.146725 0.40442 0.637162 0.025 Uiso calc U . R 1 . .
H H30B 0.107108 0.566228 0.601039 0.025 Uiso calc U . R 1 . .
C C31 0.2471(5) 0.5798(17) 0.5811(4) 0.028(2) Uani d . . . 1 . .
H H31A 0.266527 0.431228 0.592471 0.034 Uiso calc U . R 1 . .
H H31B 0.216459 0.544046 0.554814 0.034 Uiso calc U . R 1 . .
C C32 0.3054(5) 0.7330(17) 0.5655(3) 0.019(2) Uani d . . . 1 . .
C C33 0.3785(5) 0.6381(16) 0.5609(3) 0.0188(19) Uani d . . . 1 . .
C C34 0.3994(5) 0.4240(16) 0.5770(3) 0.021(2) Uani d . . . 1 . .
H H34 0.366351 0.326434 0.591775 0.025 Uiso calc U . R 1 . .
C C35 0.4674(5) 0.3477(16) 0.5723(3) 0.023(2) Uani d . . . 1 . .
H H35 0.481463 0.199782 0.583457 0.027 Uiso calc U . R 1 . .
C C36 0.5147(5) 0.4954(16) 0.5506(3) 0.020(2) Uani d . . . 1 . .
C C37 0.4961(5) 0.7099(17) 0.5334(3) 0.020(2) Uani d . . . 1 . .
H H37 0.52881 0.806343 0.518078 0.024 Uiso calc U . R 1 . .
C C38 0.4280(5) 0.7780(17) 0.5395(4) 0.022(2) Uani d . . . 1 . .
H H38 0.414156 0.926887 0.528757 0.026 Uiso calc U . R 1 . .
O O1 0.5248(4) 0.3001(14) 0.3393(2) 0.0298(18) Uani d . . . 1 . .
O O2 0.4782(4) 0.0633(13) 0.4418(3) 0.034(2) Uani d . . . 1 . .
O O3 0.2471(4) 0.7026(14) 0.6581(2) 0.0279(17) Uani d . . . 1 . .
O O4 0.2941(4) 0.9361(13) 0.5563(3) 0.0327(19) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C17 . 1.889(9) ?
Br2 C36 . 1.903(9) ?
C1 C2 . 1.368(15) ?
C1 C6 . 1.388(14) ?
C1 H1 . 0.95 ?
C2 C3 . 1.384(16) ?
C2 H2 . 0.95 ?
C3 C4 . 1.390(16) ?
C3 H3 . 0.95 ?
C4 C5 . 1.367(15) ?
C4 H4 . 0.95 ?
C5 C6 . 1.401(14) ?
C5 H5 . 0.95 ?
C6 C7 . 1.529(13) ?
C7 C8 . 1.509(14) ?
C7 C11 . 1.534(13) ?
C7 H7 . 1.0 ?
C8 C9 . 1.496(16) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 O1 . 1.422(13) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 O1 . 1.423(11) ?
C10 C12 . 1.520(13) ?
C10 C11 . 1.541(13) ?
C10 H10 . 1.0 ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.538(13) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 O2 . 1.218(12) ?
C13 C14 . 1.482(14) ?
C14 C15 . 1.394(13) ?
C14 C19 . 1.395(12) ?
C15 C16 . 1.402(14) ?
C15 H15 . 0.95 ?
C16 C17 . 1.370(14) ?
C16 H16 . 0.95 ?
C17 C18 . 1.405(14) ?
C18 C19 . 1.370(13) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.383(15) ?
C20 C25 . 1.393(14) ?
C20 H20 . 0.95 ?
C21 C22 . 1.382(17) ?
C21 H21 . 0.95 ?
C22 C23 . 1.353(16) ?
C22 H22 . 0.95 ?
C23 C24 . 1.396(15) ?
C23 H23 . 0.95 ?
C24 C25 . 1.418(14) ?
C24 H24 . 0.95 ?
C25 C26 . 1.512(14) ?
C26 C30 . 1.518(14) ?
C26 C27 . 1.528(15) ?
C26 H26 . 1.0 ?
C27 C28 . 1.501(15) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 O3 . 1.450(13) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 O3 . 1.425(11) ?
C29 C30 . 1.509(13) ?
C29 C31 . 1.523(13) ?
C29 H29 . 1.0 ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.495(13) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 O4 . 1.217(12) ?
C32 C33 . 1.510(13) ?
C33 C34 . 1.378(13) ?
C33 C38 . 1.393(13) ?
C34 C35 . 1.383(13) ?
C34 H34 . 0.95 ?
C35 C36 . 1.396(13) ?
C35 H35 . 0.95 ?
C36 C37 . 1.378(13) ?
C37 C38 . 1.376(13) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 122.0(9) ?
C2 C1 H1 . . 119.0 ?
C6 C1 H1 . . 119.0 ?
C1 C2 C3 . . 119.9(10) ?
C1 C2 H2 . . 120.1 ?
C3 C2 H2 . . 120.1 ?
C2 C3 C4 . . 118.4(10) ?
C2 C3 H3 . . 120.8 ?
C4 C3 H3 . . 120.8 ?
C5 C4 C3 . . 122.2(11) ?
C5 C4 H4 . . 118.9 ?
C3 C4 H4 . . 118.9 ?
C4 C5 C6 . . 119.2(10) ?
C4 C5 H5 . . 120.4 ?
C6 C5 H5 . . 120.4 ?
C1 C6 C5 . . 118.3(9) ?
C1 C6 C7 . . 120.3(9) ?
C5 C6 C7 . . 121.3(9) ?
C8 C7 C6 . . 115.9(9) ?
C8 C7 C11 . . 109.2(8) ?
C6 C7 C11 . . 109.1(8) ?
C8 C7 H7 . . 107.4 ?
C6 C7 H7 . . 107.4 ?
C11 C7 H7 . . 107.4 ?
C9 C8 C7 . . 112.1(9) ?
C9 C8 H8A . . 109.2 ?
C7 C8 H8A . . 109.2 ?
C9 C8 H8B . . 109.2 ?
C7 C8 H8B . . 109.2 ?
H8A C8 H8B . . 107.9 ?
O1 C9 C8 . . 112.6(9) ?
O1 C9 H9A . . 109.1 ?
C8 C9 H9A . . 109.1 ?
O1 C9 H9B . . 109.1 ?
C8 C9 H9B . . 109.1 ?
H9A C9 H9B . . 107.8 ?
O1 C10 C12 . . 107.6(8) ?
O1 C10 C11 . . 110.5(8) ?
C12 C10 C11 . . 111.5(8) ?
O1 C10 H10 . . 109.1 ?
C12 C10 H10 . . 109.1 ?
C11 C10 H10 . . 109.1 ?
C7 C11 C10 . . 110.6(8) ?
C7 C11 H11A . . 109.5 ?
C10 C11 H11A . . 109.5 ?
C7 C11 H11B . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 108.1 ?
C10 C12 C13 . . 110.1(8) ?
C10 C12 H12A . . 109.6 ?
C13 C12 H12A . . 109.6 ?
C10 C12 H12B . . 109.6 ?
C13 C12 H12B . . 109.6 ?
H12A C12 H12B . . 108.1 ?
O2 C13 C14 . . 120.6(9) ?
O2 C13 C12 . . 118.8(9) ?
C14 C13 C12 . . 120.5(9) ?
C15 C14 C19 . . 118.9(9) ?
C15 C14 C13 . . 123.4(9) ?
C19 C14 C13 . . 117.6(8) ?
C14 C15 C16 . . 120.3(9) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C17 C16 C15 . . 119.4(9) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C16 C17 C18 . . 120.8(9) ?
C16 C17 Br1 . . 120.5(7) ?
C18 C17 Br1 . . 118.8(7) ?
C19 C18 C17 . . 119.3(9) ?
C19 C18 H18 . . 120.4 ?
C17 C18 H18 . . 120.4 ?
C18 C19 C14 . . 121.2(9) ?
C18 C19 H19 . . 119.4 ?
C14 C19 H19 . . 119.4 ?
C21 C20 C25 . . 121.4(10) ?
C21 C20 H20 . . 119.3 ?
C25 C20 H20 . . 119.3 ?
C22 C21 C20 . . 119.9(10) ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C23 C22 C21 . . 120.5(10) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C22 C23 C24 . . 120.5(11) ?
C22 C23 H23 . . 119.7 ?
C24 C23 H23 . . 119.7 ?
C23 C24 C25 . . 120.2(10) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C20 C25 C24 . . 117.3(10) ?
C20 C25 C26 . . 121.0(9) ?
C24 C25 C26 . . 121.7(9) ?
C25 C26 C30 . . 111.0(9) ?
C25 C26 C27 . . 114.8(9) ?
C30 C26 C27 . . 108.6(8) ?
C25 C26 H26 . . 107.4 ?
C30 C26 H26 . . 107.4 ?
C27 C26 H26 . . 107.4 ?
C28 C27 C26 . . 111.7(9) ?
C28 C27 H27A . . 109.3 ?
C26 C27 H27A . . 109.3 ?
C28 C27 H27B . . 109.3 ?
C26 C27 H27B . . 109.3 ?
H27A C27 H27B . . 107.9 ?
O3 C28 C27 . . 110.7(10) ?
O3 C28 H28A . . 109.5 ?
C27 C28 H28A . . 109.5 ?
O3 C28 H28B . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 108.1 ?
O3 C29 C30 . . 110.9(8) ?
O3 C29 C31 . . 106.7(8) ?
C30 C29 C31 . . 114.0(8) ?
O3 C29 H29 . . 108.4 ?
C30 C29 H29 . . 108.4 ?
C31 C29 H29 . . 108.4 ?
C29 C30 C26 . . 111.7(8) ?
C29 C30 H30A . . 109.3 ?
C26 C30 H30A . . 109.3 ?
C29 C30 H30B . . 109.3 ?
C26 C30 H30B . . 109.3 ?
H30A C30 H30B . . 107.9 ?
C32 C31 C29 . . 112.2(8) ?
C32 C31 H31A . . 109.2 ?
C29 C31 H31A . . 109.2 ?
C32 C31 H31B . . 109.2 ?
C29 C31 H31B . . 109.2 ?
H31A C31 H31B . . 107.9 ?
O4 C32 C31 . . 119.9(9) ?
O4 C32 C33 . . 119.5(8) ?
C31 C32 C33 . . 120.6(8) ?
C34 C33 C38 . . 118.1(9) ?
C34 C33 C32 . . 124.2(9) ?
C38 C33 C32 . . 117.7(8) ?
C33 C34 C35 . . 121.5(9) ?
C33 C34 H34 . . 119.2 ?
C35 C34 H34 . . 119.2 ?
C34 C35 C36 . . 117.8(9) ?
C34 C35 H35 . . 121.1 ?
C36 C35 H35 . . 121.1 ?
C37 C36 C35 . . 122.8(9) ?
C37 C36 Br2 . . 118.1(7) ?
C35 C36 Br2 . . 119.1(7) ?
C38 C37 C36 . . 116.9(9) ?
C38 C37 H37 . . 121.5 ?
C36 C37 H37 . . 121.5 ?
C37 C38 C33 . . 122.8(9) ?
C37 C38 H38 . . 118.6 ?
C33 C38 H38 . . 118.6 ?
C9 O1 C10 . . 111.2(8) ?
C29 O3 C28 . . 110.0(8) ?

####################################################################### 
# 
# 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_rb101m
_database_code_depnum_ccdc_archive 'CCDC 1895903'
loop_
_audit_author_name
_audit_author_address
'Li Yongxin'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 Br O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         359.25
_chemical_absolute_configuration ad

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.6819(10)
_cell_length_b                   9.8937(10)
_cell_length_c                   25.250(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.704(3)
_cell_angle_gamma                90
_cell_volume                     2396.9(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5501
_cell_measurement_theta_min      2.3732
_cell_measurement_theta_max      25.1479
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104

_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            32466
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_unetI/netI     0.1390
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_full        27.14
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31

_refine_special_details          
;
;

_reflns_number_total             10573
_reflns_number_gt                7111
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1496
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.020
_refine_ls_number_reflns         10573
_refine_ls_number_parameters     595
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.546
_refine_diff_density_min         -1.380
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2320 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.093(11)

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 -0.17041(11) 0.44990(9) 0.72333(4) 0.0303(3) Uani d . . . 1 . .
Br Br2 0.32345(11) 0.73546(9) 0.73939(4) 0.0321(3) Uani d . . . 1 . .
Br Br3 0.97799(12) 0.20154(12) 1.17770(5) 0.0430(3) Uani d . . . 1 . .
C C1 0.1972(12) 0.5676(11) 0.2358(5) 0.034(3) Uani d . . . 1 . .
H H1 0.1451 0.6332 0.2521 0.041 Uiso calc U . R 1 . .
C C2 0.2508(12) 0.6002(10) 0.1891(5) 0.035(3) Uani d . . . 1 . .
H H2 0.2373 0.6883 0.1744 0.042 Uiso calc U . R 1 . .
C C3 0.3247(12) 0.5037(11) 0.1636(5) 0.033(3) Uani d . . . 1 . .
H H3 0.3603 0.5248 0.1314 0.039 Uiso calc U . R 1 . .
C C4 0.3445(12) 0.3778(11) 0.1863(5) 0.035(3) Uani d . . . 1 . .
H H4 0.3944 0.3109 0.1697 0.042 Uiso calc U . R 1 . .
C C5 0.2916(11) 0.3477(10) 0.2338(4) 0.030(2) Uani d . . . 1 . .
H H5 0.3066 0.2603 0.249 0.035 Uiso calc U . R 1 . .
C C6 0.2185(10) 0.4415(11) 0.2589(4) 0.027(2) Uani d . . . 1 . .
C C7 0.1639(11) 0.4054(10) 0.3108(4) 0.027(2) Uani d . . . 1 . .
H H7 0.1578 0.3046 0.3122 0.032 Uiso calc U . R 1 . .
C C8 0.2673(10) 0.4507(10) 0.3598(4) 0.026(2) Uani d . . . 1 . .
H H8A 0.3575 0.4037 0.3596 0.031 Uiso calc U . R 1 . .
H H8B 0.284 0.5491 0.3578 0.031 Uiso calc U . R 1 . .
C C9 0.2092(10) 0.4183(11) 0.4115(4) 0.027(2) Uani d . . . 1 . .
H H9A 0.2064 0.3191 0.4164 0.033 Uiso calc U . R 1 . .
H H9B 0.2711 0.457 0.4422 0.033 Uiso calc U . R 1 . .
C C10 0.0647(10) 0.4755(10) 0.4103(4) 0.024(2) Uani d . . . 1 . .
H H10 0.0697 0.5759 0.4062 0.029 Uiso calc U . R 1 . .
C C11 0.0202(9) 0.4601(11) 0.3157(4) 0.027(2) Uani d . . . 1 . .
H H11A 0.0219 0.5599 0.3132 0.032 Uiso calc U . R 1 . .
H H11B -0.0467 0.4258 0.2857 0.032 Uiso calc U . R 1 . .
C C12 -0.0051(10) 0.4442(10) 0.4599(4) 0.025(2) Uani d . . . 1 . .
H H12A -0.1062 0.4632 0.4519 0.03 Uiso calc U . R 1 . .
H H12B 0.0061 0.3468 0.4684 0.03 Uiso calc U . R 1 . .
C C13 0.0546(10) 0.5253(9) 0.5078(4) 0.024(2) Uani d . . . 1 . .
C C14 -0.0018(10) 0.5011(9) 0.5598(4) 0.022(2) Uani d . . . 1 . .
C C15 -0.0972(10) 0.4019(9) 0.5665(4) 0.025(2) Uani d . . . 1 . .
H H15 -0.129 0.344 0.5374 0.03 Uiso calc U . R 1 . .
C C16 -0.1482(10) 0.3842(9) 0.6150(4) 0.025(2) Uani d . . . 1 . .
H H16 -0.215 0.3159 0.619 0.03 Uiso calc U . R 1 . .
C C17 -0.0996(10) 0.4681(9) 0.6571(4) 0.026(2) Uani d . . . 1 . .
C C18 -0.0004(11) 0.5668(10) 0.6529(5) 0.030(3) Uani d . . . 1 . .
H H18 0.0338 0.622 0.6826 0.036 Uiso calc U . R 1 . .
C C19 0.0478(10) 0.5824(9) 0.6036(4) 0.024(2) Uani d . . . 1 . .
H H19 0.1157 0.6496 0.5997 0.028 Uiso calc U . R 1 . .
C C20 0.6662(12) 0.6205(10) 0.2483(4) 0.033(3) Uani d . . . 1 . .
H H20 0.6064 0.5586 0.2628 0.04 Uiso calc U . R 1 . .
C C21 0.7158(12) 0.5918(11) 0.2004(5) 0.036(3) Uani d . . . 1 . .
H H21 0.6892 0.5094 0.1826 0.044 Uiso calc U . R 1 . .
C C22 0.8022(11) 0.6789(12) 0.1781(4) 0.035(3) Uani d . . . 1 . .
H H22 0.8349 0.6581 0.1452 0.042 Uiso calc U . R 1 . .
C C23 0.8402(11) 0.7975(11) 0.2048(5) 0.033(3) Uani d . . . 1 . .
H H23 0.9001 0.8589 0.1901 0.04 Uiso calc U . R 1 . .
C C24 0.7928(11) 0.8293(11) 0.2529(4) 0.029(2) Uani d . . . 1 . .
H H24 0.8208 0.9117 0.2705 0.035 Uiso calc U . R 1 . .
C C25 0.7052(10) 0.7421(10) 0.2753(4) 0.025(2) Uani d . . . 1 . .
C C26 0.6554(10) 0.7750(9) 0.3282(4) 0.025(2) Uani d . . . 1 . .
H H26 0.6536 0.8757 0.3314 0.03 Uiso calc U . R 1 . .
C C27 0.7559(10) 0.7217(11) 0.3758(4) 0.028(2) Uani d . . . 1 . .
H H27A 0.7683 0.623 0.3722 0.033 Uiso calc U . R 1 . .
H H27B 0.8481 0.7656 0.3765 0.033 Uiso calc U . R 1 . .
C C28 0.6967(11) 0.7522(11) 0.4275(4) 0.030(2) Uani d . . . 1 . .
H H28A 0.7564 0.7095 0.4578 0.036 Uiso calc U . R 1 . .
H H28B 0.698 0.8511 0.4335 0.036 Uiso calc U . R 1 . .
C C29 0.5495(9) 0.7008(10) 0.4256(4) 0.022(2) Uani d . . . 1 . .
H H29 0.5495 0.6005 0.4206 0.026 Uiso calc U . R 1 . .
C C30 0.5092(10) 0.7248(11) 0.3317(4) 0.028(2) Uani d . . . 1 . .
H H30A 0.4444 0.7638 0.3019 0.034 Uiso calc U . R 1 . .
H H30B 0.5068 0.6253 0.3278 0.034 Uiso calc U . R 1 . .
C C31 0.4812(10) 0.7335(11) 0.4746(4) 0.027(2) Uani d . . . 1 . .
H H31A 0.4946 0.8308 0.4831 0.032 Uiso calc U . R 1 . .
H H31B 0.3798 0.7168 0.4666 0.032 Uiso calc U . R 1 . .
C C32 0.5386(10) 0.6517(9) 0.5228(4) 0.025(2) Uani d . . . 1 . .
C C33 0.4877(10) 0.6814(10) 0.5750(4) 0.024(2) Uani d . . . 1 . .
C C34 0.5382(11) 0.6004(10) 0.6192(4) 0.026(2) Uani d . . . 1 . .
H H34 0.6056 0.5325 0.6155 0.031 Uiso calc U . R 1 . .
C C35 0.4916(11) 0.6181(10) 0.6676(5) 0.031(2) Uani d . . . 1 . .
H H35 0.5259 0.5626 0.6972 0.037 Uiso calc U . R 1 . .
C C36 0.3945(9) 0.7174(9) 0.6730(4) 0.022(2) Uani d . . . 1 . .
C C37 0.3446(10) 0.8036(9) 0.6308(4) 0.025(2) Uani d . . . 1 . .
H H37 0.2797 0.8732 0.6355 0.03 Uiso calc U . R 1 . .
C C38 0.3933(10) 0.7843(10) 0.5815(4) 0.025(2) Uani d . . . 1 . .
H H38 0.3616 0.8419 0.5522 0.03 Uiso calc U . R 1 . .
C C39 -0.2385(11) 0.4713(11) 0.8790(4) 0.032(2) Uani d . . . 1 . .
H H39 -0.1626 0.5286 0.874 0.038 Uiso calc U . R 1 . .
C C40 -0.3640(12) 0.4793(11) 0.8440(4) 0.037(3) Uani d . . . 1 . .
H H40 -0.3712 0.5428 0.8155 0.044 Uiso calc U . R 1 . .
C C41 -0.4759(12) 0.3990(10) 0.8494(5) 0.034(3) Uani d . . . 1 . .
H H41 -0.5589 0.4049 0.8247 0.041 Uiso calc U . R 1 . .
C C42 -0.4652(11) 0.3074(10) 0.8924(4) 0.032(2) Uani d . . . 1 . .
H H42 -0.5427 0.2522 0.8974 0.039 Uiso calc U . R 1 . .
C C43 -0.3427(10) 0.2967(10) 0.9275(4) 0.031(2) Uani d . . . 1 . .
H H43 -0.3374 0.2335 0.956 0.037 Uiso calc U . R 1 . .
C C44 -0.2260(11) 0.3776(10) 0.9217(4) 0.028(2) Uani d . . . 1 . .
C C45 -0.0891(10) 0.3552(9) 0.9564(4) 0.027(2) Uani d . . . 1 . .
H H45 -0.1079 0.3009 0.9881 0.032 Uiso calc U . R 1 . .
C C46 -0.0101(10) 0.4823(9) 0.9772(4) 0.033(3) Uani d . . . 1 . .
H H46A 0.0073 0.54 0.9468 0.04 Uiso calc U . R 1 . .
H H46B -0.0672 0.5346 0.9998 0.04 Uiso calc U . R 1 . .
C C47 0.1275(10) 0.4440(11) 1.0098(4) 0.032(2) Uani d . . . 1 . .
H H47A 0.1089 0.3963 1.0426 0.038 Uiso calc U . R 1 . .
H H47B 0.1803 0.5273 1.0208 0.038 Uiso calc U . R 1 . .
C C48 0.2155(10) 0.3539(9) 0.9787(4) 0.026(2) Uani d . . . 1 . .
H H48 0.2461 0.4062 0.9485 0.032 Uiso calc U . R 1 . .
C C49 0.0062(10) 0.2730(10) 0.9263(4) 0.026(2) Uani d . . . 1 . .
H H49A -0.0427 0.1892 0.913 0.031 Uiso calc U . R 1 . .
H H49B 0.0265 0.3252 0.8948 0.031 Uiso calc U . R 1 . .
C C50 0.3402(10) 0.2948(10) 1.0122(4) 0.027(2) Uani d . . . 1 . .
H H50A 0.3762 0.2196 0.992 0.033 Uiso calc U . R 1 . .
H H50B 0.3099 0.2558 1.0448 0.033 Uiso calc U . R 1 . .
C C51 0.4584(11) 0.3920(10) 1.0288(4) 0.024(2) Uani d . . . 1 . .
C C52 0.5881(11) 0.3415(10) 1.0630(4) 0.027(2) Uani d . . . 1 . .
C C53 0.5880(10) 0.2161(9) 1.0880(4) 0.028(2) Uani d . . . 1 . .
H H53 0.5076 0.1602 1.0824 0.034 Uiso calc U . R 1 . .
C C54 0.7053(10) 0.1729(11) 1.1212(4) 0.031(2) Uani d . . . 1 . .
H H54 0.7058 0.0872 1.1382 0.037 Uiso calc U . R 1 . .
C C55 0.8213(11) 0.2551(11) 1.1295(4) 0.032(2) Uani d . . . 1 . .
C C56 0.8245(11) 0.3773(10) 1.1029(5) 0.034(3) Uani d . . . 1 . .
H H56 0.9068 0.4308 1.1069 0.04 Uiso calc U . R 1 . .
C C57 0.7069(11) 0.4201(11) 1.0704(4) 0.032(3) Uani d . . . 1 . .
H H57 0.7075 0.505 1.0528 0.038 Uiso calc U . R 1 . .
O O1 -0.0262(7) 0.4219(7) 0.3652(3) 0.0269(16) Uani d . . . 1 . .
O O2 0.1410(7) 0.6138(7) 0.5044(3) 0.0303(17) Uani d . . . 1 . .
O O3 0.4633(7) 0.7608(7) 0.3814(3) 0.0246(16) Uani d . . . 1 . .
O O4 0.6202(8) 0.5597(7) 0.5190(3) 0.0333(18) Uani d . . . 1 . .
O O5 0.1353(6) 0.2374(7) 0.9580(3) 0.0263(15) Uani d . . . 1 . .
O O6 0.4531(8) 0.5106(7) 1.0135(3) 0.0331(17) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C17 . 1.898(10) ?
Br2 C36 . 1.903(9) ?
Br3 C55 . 1.889(11) ?
C1 C6 . 1.381(15) ?
C1 C2 . 1.388(15) ?
C1 H1 . 0.95 ?
C2 C3 . 1.399(15) ?
C2 H2 . 0.95 ?
C3 C4 . 1.374(15) ?
C3 H3 . 0.95 ?
C4 C5 . 1.397(15) ?
C4 H4 . 0.95 ?
C5 C6 . 1.372(14) ?
C5 H5 . 0.95 ?
C6 C7 . 1.521(13) ?
C7 C11 . 1.513(13) ?
C7 C8 . 1.551(14) ?
C7 H7 . 1.0 ?
C8 C9 . 1.523(13) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.506(13) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 O1 . 1.442(11) ?
C10 C12 . 1.534(12) ?
C10 H10 . 1.0 ?
C11 O1 . 1.434(10) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.501(14) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 O2 . 1.223(11) ?
C13 C14 . 1.507(13) ?
C14 C15 . 1.374(13) ?
C14 C19 . 1.400(14) ?
C15 C16 . 1.390(14) ?
C15 H15 . 0.95 ?
C16 C17 . 1.382(14) ?
C16 H16 . 0.95 ?
C17 C18 . 1.383(14) ?
C18 C19 . 1.395(14) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.390(15) ?
C20 C25 . 1.408(14) ?
C20 H20 . 0.95 ?
C21 C22 . 1.374(14) ?
C21 H21 . 0.95 ?
C22 C23 . 1.378(15) ?
C22 H22 . 0.95 ?
C23 C24 . 1.390(15) ?
C23 H23 . 0.95 ?
C24 C25 . 1.382(13) ?
C24 H24 . 0.95 ?
C25 C26 . 1.516(13) ?
C26 C30 . 1.515(13) ?
C26 C27 . 1.535(14) ?
C26 H26 . 1.0 ?
C27 C28 . 1.523(13) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.508(13) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 O3 . 1.431(11) ?
C29 C31 . 1.515(12) ?
C29 H29 . 1.0 ?
C30 O3 . 1.430(10) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.504(13) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 O4 . 1.218(11) ?
C32 C33 . 1.496(14) ?
C33 C38 . 1.392(13) ?
C33 C34 . 1.408(14) ?
C34 C35 . 1.369(14) ?
C34 H34 . 0.95 ?
C35 C36 . 1.379(13) ?
C35 H35 . 0.95 ?
C36 C37 . 1.400(13) ?
C37 C38 . 1.403(14) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C39 C40 . 1.406(15) ?
C39 C44 . 1.416(14) ?
C39 H39 . 0.95 ?
C40 C41 . 1.364(15) ?
C40 H40 . 0.95 ?
C41 C42 . 1.408(16) ?
C41 H41 . 0.95 ?
C42 C43 . 1.387(15) ?
C42 H42 . 0.95 ?
C43 C44 . 1.408(14) ?
C43 H43 . 0.95 ?
C44 C45 . 1.503(14) ?
C45 C49 . 1.509(12) ?
C45 C46 . 1.528(13) ?
C45 H45 . 1.0 ?
C46 C47 . 1.517(14) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.522(13) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 O5 . 1.449(11) ?
C48 C50 . 1.497(14) ?
C48 H48 . 1.0 ?
C49 O5 . 1.435(11) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 C51 . 1.511(14) ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 O6 . 1.234(11) ?
C51 C52 . 1.511(15) ?
C52 C57 . 1.380(14) ?
C52 C53 . 1.392(14) ?
C53 C54 . 1.385(14) ?
C53 H53 . 0.95 ?
C54 C55 . 1.380(15) ?
C54 H54 . 0.95 ?
C55 C56 . 1.385(15) ?
C56 C57 . 1.378(15) ?
C56 H56 . 0.95 ?
C57 H57 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 121.1(10) ?
C6 C1 H1 . . 119.5 ?
C2 C1 H1 . . 119.5 ?
C1 C2 C3 . . 120.3(9) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
C4 C3 C2 . . 118.6(10) ?
C4 C3 H3 . . 120.7 ?
C2 C3 H3 . . 120.7 ?
C3 C4 C5 . . 120.3(10) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 121.6(10) ?
C6 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C5 C6 C1 . . 118.2(10) ?
C5 C6 C7 . . 120.0(9) ?
C1 C6 C7 . . 121.8(9) ?
C11 C7 C6 . . 114.6(8) ?
C11 C7 C8 . . 109.4(8) ?
C6 C7 C8 . . 111.0(8) ?
C11 C7 H7 . . 107.1 ?
C6 C7 H7 . . 107.1 ?
C8 C7 H7 . . 107.1 ?
C9 C8 C7 . . 110.5(8) ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8B . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 110.6(8) ?
C10 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
O1 C10 C9 . . 110.2(8) ?
O1 C10 C12 . . 106.3(7) ?
C9 C10 C12 . . 114.6(8) ?
O1 C10 H10 . . 108.5 ?
C9 C10 H10 . . 108.5 ?
C12 C10 H10 . . 108.5 ?
O1 C11 C7 . . 112.1(8) ?
O1 C11 H11A . . 109.2 ?
C7 C11 H11A . . 109.2 ?
O1 C11 H11B . . 109.2 ?
C7 C11 H11B . . 109.2 ?
H11A C11 H11B . . 107.9 ?
C13 C12 C10 . . 112.7(8) ?
C13 C12 H12A . . 109.0 ?
C10 C12 H12A . . 109.0 ?
C13 C12 H12B . . 109.0 ?
C10 C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
O2 C13 C12 . . 121.3(9) ?
O2 C13 C14 . . 120.4(9) ?
C12 C13 C14 . . 118.2(8) ?
C15 C14 C19 . . 118.5(9) ?
C15 C14 C13 . . 123.3(9) ?
C19 C14 C13 . . 118.2(8) ?
C14 C15 C16 . . 121.5(9) ?
C14 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C17 C16 C15 . . 118.5(9) ?
C17 C16 H16 . . 120.7 ?
C15 C16 H16 . . 120.7 ?
C16 C17 C18 . . 122.2(10) ?
C16 C17 Br1 . . 119.7(7) ?
C18 C17 Br1 . . 118.1(8) ?
C17 C18 C19 . . 117.7(10) ?
C17 C18 H18 . . 121.1 ?
C19 C18 H18 . . 121.1 ?
C18 C19 C14 . . 121.4(9) ?
C18 C19 H19 . . 119.3 ?
C14 C19 H19 . . 119.3 ?
C21 C20 C25 . . 119.6(9) ?
C21 C20 H20 . . 120.2 ?
C25 C20 H20 . . 120.2 ?
C22 C21 C20 . . 121.9(10) ?
C22 C21 H21 . . 119.0 ?
C20 C21 H21 . . 119.0 ?
C21 C22 C23 . . 118.1(10) ?
C21 C22 H22 . . 121.0 ?
C23 C22 H22 . . 121.0 ?
C22 C23 C24 . . 121.5(10) ?
C22 C23 H23 . . 119.2 ?
C24 C23 H23 . . 119.2 ?
C25 C24 C23 . . 120.5(10) ?
C25 C24 H24 . . 119.7 ?
C23 C24 H24 . . 119.7 ?
C24 C25 C20 . . 118.4(9) ?
C24 C25 C26 . . 120.8(9) ?
C20 C25 C26 . . 120.9(9) ?
C30 C26 C25 . . 113.1(8) ?
C30 C26 C27 . . 109.9(8) ?
C25 C26 C27 . . 112.0(8) ?
C30 C26 H26 . . 107.2 ?
C25 C26 H26 . . 107.2 ?
C27 C26 H26 . . 107.2 ?
C28 C27 C26 . . 109.3(8) ?
C28 C27 H27A . . 109.8 ?
C26 C27 H27A . . 109.8 ?
C28 C27 H27B . . 109.8 ?
C26 C27 H27B . . 109.8 ?
H27A C27 H27B . . 108.3 ?
C29 C28 C27 . . 111.6(8) ?
C29 C28 H28A . . 109.3 ?
C27 C28 H28A . . 109.3 ?
C29 C28 H28B . . 109.3 ?
C27 C28 H28B . . 109.3 ?
H28A C28 H28B . . 108.0 ?
O3 C29 C28 . . 109.5(8) ?
O3 C29 C31 . . 106.0(7) ?
C28 C29 C31 . . 114.6(8) ?
O3 C29 H29 . . 108.8 ?
C28 C29 H29 . . 108.8 ?
C31 C29 H29 . . 108.8 ?
O3 C30 C26 . . 111.9(8) ?
O3 C30 H30A . . 109.2 ?
C26 C30 H30A . . 109.2 ?
O3 C30 H30B . . 109.2 ?
C26 C30 H30B . . 109.2 ?
H30A C30 H30B . . 107.9 ?
C32 C31 C29 . . 113.1(8) ?
C32 C31 H31A . . 109.0 ?
C29 C31 H31A . . 109.0 ?
C32 C31 H31B . . 109.0 ?
C29 C31 H31B . . 109.0 ?
H31A C31 H31B . . 107.8 ?
O4 C32 C33 . . 120.7(9) ?
O4 C32 C31 . . 120.8(9) ?
C33 C32 C31 . . 118.5(8) ?
C38 C33 C34 . . 119.1(9) ?
C38 C33 C32 . . 123.1(9) ?
C34 C33 C32 . . 117.8(9) ?
C35 C34 C33 . . 120.9(9) ?
C35 C34 H34 . . 119.5 ?
C33 C34 H34 . . 119.5 ?
C34 C35 C36 . . 119.4(10) ?
C34 C35 H35 . . 120.3 ?
C36 C35 H35 . . 120.3 ?
C35 C36 C37 . . 121.9(9) ?
C35 C36 Br2 . . 119.1(8) ?
C37 C36 Br2 . . 118.9(7) ?
C36 C37 C38 . . 118.0(9) ?
C36 C37 H37 . . 121.0 ?
C38 C37 H37 . . 121.0 ?
C33 C38 C37 . . 120.5(10) ?
C33 C38 H38 . . 119.7 ?
C37 C38 H38 . . 119.7 ?
C40 C39 C44 . . 119.7(10) ?
C40 C39 H39 . . 120.2 ?
C44 C39 H39 . . 120.2 ?
C41 C40 C39 . . 122.4(10) ?
C41 C40 H40 . . 118.8 ?
C39 C40 H40 . . 118.8 ?
C40 C41 C42 . . 118.4(11) ?
C40 C41 H41 . . 120.8 ?
C42 C41 H41 . . 120.8 ?
C43 C42 C41 . . 120.7(10) ?
C43 C42 H42 . . 119.7 ?
C41 C42 H42 . . 119.7 ?
C42 C43 C44 . . 121.4(10) ?
C42 C43 H43 . . 119.3 ?
C44 C43 H43 . . 119.3 ?
C43 C44 C39 . . 117.5(10) ?
C43 C44 C45 . . 120.9(9) ?
C39 C44 C45 . . 121.3(9) ?
C44 C45 C49 . . 109.7(8) ?
C44 C45 C46 . . 116.1(8) ?
C49 C45 C46 . . 107.8(8) ?
C44 C45 H45 . . 107.6 ?
C49 C45 H45 . . 107.6 ?
C46 C45 H45 . . 107.6 ?
C47 C46 C45 . . 110.1(8) ?
C47 C46 H46A . . 109.6 ?
C45 C46 H46A . . 109.6 ?
C47 C46 H46B . . 109.6 ?
C45 C46 H46B . . 109.6 ?
H46A C46 H46B . . 108.2 ?
C46 C47 C48 . . 112.3(8) ?
C46 C47 H47A . . 109.2 ?
C48 C47 H47A . . 109.2 ?
C46 C47 H47B . . 109.2 ?
C48 C47 H47B . . 109.2 ?
H47A C47 H47B . . 107.9 ?
O5 C48 C50 . . 104.2(7) ?
O5 C48 C47 . . 110.0(7) ?
C50 C48 C47 . . 113.8(9) ?
O5 C48 H48 . . 109.5 ?
C50 C48 H48 . . 109.5 ?
C47 C48 H48 . . 109.5 ?
O5 C49 C45 . . 113.4(8) ?
O5 C49 H49A . . 108.9 ?
C45 C49 H49A . . 108.9 ?
O5 C49 H49B . . 108.9 ?
C45 C49 H49B . . 108.9 ?
H49A C49 H49B . . 107.7 ?
C48 C50 C51 . . 115.5(8) ?
C48 C50 H50A . . 108.4 ?
C51 C50 H50A . . 108.4 ?
C48 C50 H50B . . 108.4 ?
C51 C50 H50B . . 108.4 ?
H50A C50 H50B . . 107.5 ?
O6 C51 C50 . . 121.4(10) ?
O6 C51 C52 . . 119.3(9) ?
C50 C51 C52 . . 119.2(8) ?
C57 C52 C53 . . 119.5(10) ?
C57 C52 C51 . . 120.3(10) ?
C53 C52 C51 . . 120.2(9) ?
C54 C53 C52 . . 119.9(9) ?
C54 C53 H53 . . 120.0 ?
C52 C53 H53 . . 120.0 ?
C55 C54 C53 . . 119.6(10) ?
C55 C54 H54 . . 120.2 ?
C53 C54 H54 . . 120.2 ?
C54 C55 C56 . . 120.8(11) ?
C54 C55 Br3 . . 119.9(8) ?
C56 C55 Br3 . . 119.3(9) ?
C57 C56 C55 . . 119.1(10) ?
C57 C56 H56 . . 120.4 ?
C55 C56 H56 . . 120.4 ?
C56 C57 C52 . . 120.9(10) ?
C56 C57 H57 . . 119.5 ?
C52 C57 H57 . . 119.5 ?
C11 O1 C10 . . 111.2(7) ?
C30 O3 C29 . . 111.3(7) ?
C49 O5 C48 . . 113.0(7) ?

