# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_3p
_database_code_depnum_ccdc_archive 'CCDC 1814040'
_audit_update_record             
;
2017-12-30 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;

_audit_creation_date             2017-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H31 Br O4'
_chemical_formula_sum            'C25 H31 Br O4'
_chemical_formula_weight         475.41
_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'
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                   10.457(2)
_cell_length_b                   10.715(2)
_cell_length_c                   11.561(2)
_cell_angle_alpha                71.23(3)
_cell_angle_beta                 85.06(3)
_cell_angle_gamma                78.26(3)
_cell_volume                     1200.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6018
_cell_measurement_temperature    250
_cell_measurement_theta_max      28.700
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32776
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.915
_diffrn_reflns_theta_min         2.295
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4835
_reflns_number_total             6210
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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         0.371
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.032
_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)+(0.0312P)²+0.5345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0866
_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
 O004-H004
 0.83 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00F(H00F)
3.b Secondary CH2 refined with riding coordinates:
 C00P(H00L,H00M)
3.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00J(H00J), C00K(H00K)
3.d Idealised Me refined as rotating group:
 C00N(H00B,H00C,H00E), C00O(H00G,H00H,H00I), C00Q(H00N,H00O,H00P), C00R(H00Q,
 H00R,H00S), C00S(H00T,H00U,H00V), C00T(H00W,H00X,H00Y), C00U(H00Z,H,HA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Br01 Br 1.07332(2) 0.13896(2) 0.51336(2) 0.05882(9) Uani 1 1 d . . . . .
O002 O 0.91257(12) 0.75478(12) 0.82138(12) 0.0443(3) Uani 1 1 d . . . . .
O003 O 1.03396(13) 0.40432(13) 0.90091(12) 0.0458(3) Uani 1 1 d . . . . .
O004 O 0.35274(13) 0.48331(16) 0.76162(18) 0.0627(4) Uani 1 1 d D . . . .
O005 O 1.11854(13) 0.64201(16) 0.83728(17) 0.0620(4) Uani 1 1 d . . . . .
C006 C 0.74332(15) 0.51583(16) 0.74003(15) 0.0327(3) Uani 1 1 d . . . . .
C007 C 0.65594(16) 0.61185(17) 0.65953(16) 0.0359(3) Uani 1 1 d . . . . .
H007 H 0.6868 0.6832 0.6002 0.043 Uiso 1 1 calc R . . . .
C008 C 0.98044(16) 0.34335(17) 0.62359(15) 0.0360(3) Uani 1 1 d . . . . .
H008 H 0.9276 0.3846 0.5547 0.043 Uiso 1 1 calc R . . . .
C009 C 0.56769(16) 0.39929(17) 0.83838(16) 0.0358(3) Uani 1 1 d . . . . .
C00A C 0.69809(16) 0.41074(16) 0.82772(15) 0.0347(3) Uani 1 1 d . . . . .
H00A H 0.7579 0.3450 0.8818 0.042 Uiso 1 1 calc R . . . .
C00B C 1.00354(17) 0.64504(18) 0.83713(16) 0.0391(4) Uani 1 1 d . . . . .
C00C C 0.97482(15) 0.40031(16) 0.71581(15) 0.0324(3) Uani 1 1 d . . . . .
C00D C 0.88666(15) 0.52424(16) 0.73231(15) 0.0322(3) Uani 1 1 d . . . . .
H00D H 0.9024 0.6046 0.6649 0.039 Uiso 1 1 calc R . . . .
C00E C 0.48152(16) 0.49942(18) 0.75470(18) 0.0397(4) Uani 1 1 d . . . . .
C00F C 0.93946(17) 0.52561(17) 0.85452(16) 0.0365(4) Uani 1 1 d . . . . .
H00F H 0.8661 0.5273 0.9145 0.044 Uiso 1 1 calc R . . . .
C00G C 0.52323(16) 0.60652(17) 0.66334(17) 0.0382(4) Uani 1 1 d . . . . .
C00H C 1.05259(17) 0.33736(17) 0.81625(16) 0.0375(4) Uani 1 1 d . . . . .
C00I C 1.06681(18) 0.22305(18) 0.63615(17) 0.0407(4) Uani 1 1 d . . . . .
C00J C 1.14463(19) 0.16017(19) 0.73704(19) 0.0474(4) Uani 1 1 d . . . . .
H00J H 1.2023 0.0789 0.7427 0.057 Uiso 1 1 calc R . . . .
C00K C 1.13747(18) 0.21718(19) 0.82985(19) 0.0469(4) Uani 1 1 d . . . . .
H00K H 1.1887 0.1754 0.8997 0.056 Uiso 1 1 calc R . . . .
C00L C 0.52223(18) 0.27898(18) 0.93504(17) 0.0426(4) Uani 1 1 d . . . . .
C00M C 0.43080(19) 0.7175(2) 0.57031(19) 0.0480(4) Uani 1 1 d . . . . .
C00N C 0.6335(2) 0.1910(2) 1.0202(2) 0.0564(5) Uani 1 1 d . . . . .
H00B H 0.7042 0.1558 0.9725 0.085 Uiso 1 1 calc GR . . . .
H00C H 0.6012 0.1171 1.0806 0.085 Uiso 1 1 calc GR . . . .
H00E H 0.6653 0.2444 1.0610 0.085 Uiso 1 1 calc GR . . . .
C00O C 0.4785(2) 0.1906(2) 0.8708(2) 0.0522(5) Uani 1 1 d . . . . .
H00G H 0.4090 0.2433 0.8152 0.078 Uiso 1 1 calc GR . . . .
H00H H 0.4470 0.1163 0.9313 0.078 Uiso 1 1 calc GR . . . .
H00I H 0.5519 0.1562 0.8254 0.078 Uiso 1 1 calc GR . . . .
C00P C 0.9568(2) 0.8788(2) 0.8074(2) 0.0551(5) Uani 1 1 d . . . . .
H00L H 1.0187 0.8974 0.7382 0.066 Uiso 1 1 calc R . . . .
H00M H 1.0004 0.8722 0.8814 0.066 Uiso 1 1 calc R . . . .
C00Q C 0.3414(2) 0.8055(2) 0.6367(2) 0.0658(6) Uani 1 1 d . . . . .
H00N H 0.2900 0.7509 0.6991 0.099 Uiso 1 1 calc GR . . . .
H00O H 0.2835 0.8755 0.5787 0.099 Uiso 1 1 calc GR . . . .
H00P H 0.3939 0.8459 0.6746 0.099 Uiso 1 1 calc GR . . . .
C00R C 0.5068(2) 0.8102(3) 0.4722(2) 0.0723(7) Uani 1 1 d . . . . .
H00Q H 0.5551 0.8540 0.5104 0.109 Uiso 1 1 calc GR . . . .
H00R H 0.4462 0.8774 0.4147 0.109 Uiso 1 1 calc GR . . . .
H00S H 0.5672 0.7578 0.4293 0.109 Uiso 1 1 calc GR . . . .
C00S C 0.4098(2) 0.3241(3) 1.0169(2) 0.0663(6) Uani 1 1 d . . . . .
H00T H 0.4356 0.3861 1.0518 0.099 Uiso 1 1 calc GR . . . .
H00U H 0.3903 0.2464 1.0821 0.099 Uiso 1 1 calc GR . . . .
H00V H 0.3327 0.3682 0.9683 0.099 Uiso 1 1 calc GR . . . .
C00T C 0.3502(3) 0.6580(3) 0.5033(3) 0.0888(10) Uani 1 1 d . . . . .
H00W H 0.4087 0.6031 0.4614 0.133 Uiso 1 1 calc GR . . . .
H00X H 0.2953 0.7302 0.4443 0.133 Uiso 1 1 calc GR . . . .
H00Y H 0.2959 0.6033 0.5620 0.133 Uiso 1 1 calc GR . . . .
C00U C 0.8386(3) 0.9879(2) 0.7857(3) 0.0786(8) Uani 1 1 d . . . . .
H00Z H 0.7994 0.9969 0.7097 0.118 Uiso 1 1 calc GR . . . .
H H 0.8636 1.0718 0.7808 0.118 Uiso 1 1 calc GR . . . .
HA H 0.7760 0.9656 0.8526 0.118 Uiso 1 1 calc GR . . . .
H004 H 0.305(2) 0.546(2) 0.769(3) 0.084(10) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C00I 1.9007(19) . ?
O002 C00B 1.326(2) . ?
O002 C00P 1.451(2) . ?
O003 C00F 1.440(2) . ?
O003 C00H 1.368(2) . ?
O004 C00E 1.384(2) . ?
O004 H004 0.776(17) . ?
O005 C00B 1.196(2) . ?
C006 C007 1.381(2) . ?
C006 C00A 1.385(2) . ?
C006 C00D 1.513(2) . ?
C007 H007 0.9400 . ?
C007 C00G 1.397(2) . ?
C008 H008 0.9400 . ?
C008 C00C 1.381(2) . ?
C008 C00I 1.388(2) . ?
C009 C00A 1.385(2) . ?
C009 C00E 1.410(3) . ?
C009 C00L 1.539(3) . ?
C00A H00A 0.9400 . ?
C00B C00F 1.512(2) . ?
C00C C00D 1.511(2) . ?
C00C C00H 1.379(2) . ?
C00D H00D 0.9900 . ?
C00D C00F 1.566(2) . ?
C00E C00G 1.403(3) . ?
C00F H00F 0.9900 . ?
C00G C00M 1.547(3) . ?
C00H C00K 1.378(3) . ?
C00I C00J 1.383(3) . ?
C00J H00J 0.9400 . ?
C00J C00K 1.385(3) . ?
C00K H00K 0.9400 . ?
C00L C00N 1.538(3) . ?
C00L C00O 1.531(3) . ?
C00L C00S 1.544(3) . ?
C00M C00Q 1.528(3) . ?
C00M C00R 1.532(3) . ?
C00M C00T 1.538(3) . ?
C00N H00B 0.9700 . ?
C00N H00C 0.9700 . ?
C00N H00E 0.9700 . ?
C00O H00G 0.9700 . ?
C00O H00H 0.9700 . ?
C00O H00I 0.9700 . ?
C00P H00L 0.9800 . ?
C00P H00M 0.9800 . ?
C00P C00U 1.495(3) . ?
C00Q H00N 0.9700 . ?
C00Q H00O 0.9700 . ?
C00Q H00P 0.9700 . ?
C00R H00Q 0.9700 . ?
C00R H00R 0.9700 . ?
C00R H00S 0.9700 . ?
C00S H00T 0.9700 . ?
C00S H00U 0.9700 . ?
C00S H00V 0.9700 . ?
C00T H00W 0.9700 . ?
C00T H00X 0.9700 . ?
C00T H00Y 0.9700 . ?
C00U H00Z 0.9700 . ?
C00U H 0.9700 . ?
C00U HA 0.9700 . ?

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
C00B O002 C00P 116.97(15) . . ?
C00H O003 C00F 108.20(13) . . ?
C00E O004 H004 111(2) . . ?
C007 C006 C00A 119.04(15) . . ?
C007 C006 C00D 120.69(15) . . ?
C00A C006 C00D 120.27(15) . . ?
C006 C007 H007 118.9 . . ?
C006 C007 C00G 122.20(16) . . ?
C00G C007 H007 118.9 . . ?
C00C C008 H008 121.2 . . ?
C00C C008 C00I 117.64(16) . . ?
C00I C008 H008 121.2 . . ?
C00A C009 C00E 117.03(16) . . ?
C00A C009 C00L 120.50(16) . . ?
C00E C009 C00L 122.43(15) . . ?
C006 C00A H00A 118.9 . . ?
C009 C00A C006 122.23(16) . . ?
C009 C00A H00A 118.9 . . ?
O002 C00B C00F 109.57(15) . . ?
O005 C00B O002 124.78(17) . . ?
O005 C00B C00F 125.65(17) . . ?
C008 C00C C00D 130.14(15) . . ?
C00H C00C C008 120.05(16) . . ?
C00H C00C C00D 109.68(15) . . ?
C006 C00D H00D 110.0 . . ?
C006 C00D C00F 113.27(13) . . ?
C00C C00D C006 112.96(13) . . ?
C00C C00D H00D 110.0 . . ?
C00C C00D C00F 100.41(13) . . ?
C00F C00D H00D 110.0 . . ?
O004 C00E C009 116.66(17) . . ?
O004 C00E C00G 120.51(17) . . ?
C00G C00E C009 122.71(15) . . ?
O003 C00F C00B 109.03(14) . . ?
O003 C00F C00D 108.05(13) . . ?
O003 C00F H00F 109.1 . . ?
C00B C00F C00D 112.42(14) . . ?
C00B C00F H00F 109.1 . . ?
C00D C00F H00F 109.1 . . ?
C007 C00G C00E 116.78(16) . . ?
C007 C00G C00M 119.46(16) . . ?
C00E C00G C00M 123.74(16) . . ?
O003 C00H C00C 113.24(15) . . ?
O003 C00H C00K 124.17(16) . . ?
C00K C00H C00C 122.57(17) . . ?
C008 C00I Br01 118.78(14) . . ?
C00J C00I Br01 119.02(14) . . ?
C00J C00I C008 122.15(17) . . ?
C00I C00J H00J 120.0 . . ?
C00I C00J C00K 119.90(17) . . ?
C00K C00J H00J 120.0 . . ?
C00H C00K C00J 117.68(17) . . ?
C00H C00K H00K 121.2 . . ?
C00J C00K H00K 121.2 . . ?
C009 C00L C00S 111.86(16) . . ?
C00N C00L C009 111.65(15) . . ?
C00N C00L C00S 106.94(18) . . ?
C00O C00L C009 109.18(16) . . ?
C00O C00L C00N 107.12(16) . . ?
C00O C00L C00S 109.97(17) . . ?
C00Q C00M C00G 109.19(17) . . ?
C00Q C00M C00R 106.62(19) . . ?
C00Q C00M C00T 110.8(2) . . ?
C00R C00M C00G 111.62(16) . . ?
C00R C00M C00T 106.9(2) . . ?
C00T C00M C00G 111.65(17) . . ?
C00L C00N H00B 109.5 . . ?
C00L C00N H00C 109.5 . . ?
C00L C00N H00E 109.5 . . ?
H00B C00N H00C 109.5 . . ?
H00B C00N H00E 109.5 . . ?
H00C C00N H00E 109.5 . . ?
C00L C00O H00G 109.5 . . ?
C00L C00O H00H 109.5 . . ?
C00L C00O H00I 109.5 . . ?
H00G C00O H00H 109.5 . . ?
H00G C00O H00I 109.5 . . ?
H00H C00O H00I 109.5 . . ?
O002 C00P H00L 110.3 . . ?
O002 C00P H00M 110.3 . . ?
O002 C00P C00U 107.06(19) . . ?
H00L C00P H00M 108.6 . . ?
C00U C00P H00L 110.3 . . ?
C00U C00P H00M 110.3 . . ?
C00M C00Q H00N 109.5 . . ?
C00M C00Q H00O 109.5 . . ?
C00M C00Q H00P 109.5 . . ?
H00N C00Q H00O 109.5 . . ?
H00N C00Q H00P 109.5 . . ?
H00O C00Q H00P 109.5 . . ?
C00M C00R H00Q 109.5 . . ?
C00M C00R H00R 109.5 . . ?
C00M C00R H00S 109.5 . . ?
H00Q C00R H00R 109.5 . . ?
H00Q C00R H00S 109.5 . . ?
H00R C00R H00S 109.5 . . ?
C00L C00S H00T 109.5 . . ?
C00L C00S H00U 109.5 . . ?
C00L C00S H00V 109.5 . . ?
H00T C00S H00U 109.5 . . ?
H00T C00S H00V 109.5 . . ?
H00U C00S H00V 109.5 . . ?
C00M C00T H00W 109.5 . . ?
C00M C00T H00X 109.5 . . ?
C00M C00T H00Y 109.5 . . ?
H00W C00T H00X 109.5 . . ?
H00W C00T H00Y 109.5 . . ?
H00X C00T H00Y 109.5 . . ?
C00P C00U H00Z 109.5 . . ?
C00P C00U H 109.5 . . ?
C00P C00U HA 109.5 . . ?
H00Z C00U H 109.5 . . ?
H00Z C00U HA 109.5 . . ?
H C00U HA 109.5 . . ?

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
Br01 C00I C00J C00K -177.43(15) . . . . ?
O002 C00B C00F O003 -166.00(14) . . . . ?
O002 C00B C00F C00D 74.21(18) . . . . ?
O003 C00H C00K C00J 179.10(17) . . . . ?
O004 C00E C00G C007 -177.17(16) . . . . ?
O004 C00E C00G C00M 3.9(3) . . . . ?
O005 C00B C00F O003 14.1(3) . . . . ?
O005 C00B C00F C00D -105.7(2) . . . . ?
C006 C007 C00G C00E 1.0(2) . . . . ?
C006 C007 C00G C00M -179.99(16) . . . . ?
C006 C00D C00F O003 114.38(15) . . . . ?
C006 C00D C00F C00B -125.26(15) . . . . ?
C007 C006 C00A C009 -0.7(2) . . . . ?
C007 C006 C00D C00C -123.00(17) . . . . ?
C007 C006 C00D C00F 123.69(17) . . . . ?
C007 C00G C00M C00Q -109.3(2) . . . . ?
C007 C00G C00M C00R 8.3(3) . . . . ?
C007 C00G C00M C00T 127.8(2) . . . . ?
C008 C00C C00D C006 60.1(2) . . . . ?
C008 C00C C00D C00F -178.99(16) . . . . ?
C008 C00C C00H O003 -178.61(15) . . . . ?
C008 C00C C00H C00K -0.2(3) . . . . ?
C008 C00I C00J C00K 0.2(3) . . . . ?
C009 C00E C00G C007 -1.1(3) . . . . ?
C009 C00E C00G C00M 179.89(16) . . . . ?
C00A C006 C007 C00G -0.1(2) . . . . ?
C00A C006 C00D C00C 56.5(2) . . . . ?
C00A C006 C00D C00F -56.8(2) . . . . ?
C00A C009 C00E O004 176.57(16) . . . . ?
C00A C009 C00E C00G 0.4(2) . . . . ?
C00A C009 C00L C00N 6.4(2) . . . . ?
C00A C009 C00L C00O -111.86(18) . . . . ?
C00A C009 C00L C00S 126.20(19) . . . . ?
C00B O002 C00P C00U 177.60(19) . . . . ?
C00C C008 C00I Br01 178.11(12) . . . . ?
C00C C008 C00I C00J 0.5(3) . . . . ?
C00C C00D C00F O003 -6.33(16) . . . . ?
C00C C00D C00F C00B 114.03(15) . . . . ?
C00C C00H C00K C00J 0.9(3) . . . . ?
C00D C006 C007 C00G 179.41(15) . . . . ?
C00D C006 C00A C009 179.77(15) . . . . ?
C00D C00C C00H O003 -2.3(2) . . . . ?
C00D C00C C00H C00K 176.09(16) . . . . ?
C00E C009 C00A C006 0.6(2) . . . . ?
C00E C009 C00L C00N -175.82(17) . . . . ?
C00E C009 C00L C00O 65.9(2) . . . . ?
C00E C009 C00L C00S -56.0(2) . . . . ?
C00E C00G C00M C00Q 69.6(2) . . . . ?
C00E C00G C00M C00R -172.75(19) . . . . ?
C00E C00G C00M C00T -53.2(3) . . . . ?
C00F O003 C00H C00C -2.14(19) . . . . ?
C00F O003 C00H C00K 179.53(17) . . . . ?
C00H O003 C00F C00B -116.99(15) . . . . ?
C00H O003 C00F C00D 5.47(18) . . . . ?
C00H C00C C00D C006 -115.78(15) . . . . ?
C00H C00C C00D C00F 5.16(17) . . . . ?
C00I C008 C00C C00D -175.95(16) . . . . ?
C00I C008 C00C C00H -0.5(2) . . . . ?
C00I C00J C00K C00H -0.9(3) . . . . ?
C00L C009 C00A C006 178.45(15) . . . . ?
C00L C009 C00E O004 -1.3(2) . . . . ?
C00L C009 C00E C00G -177.46(16) . . . . ?
C00P O002 C00B O005 -2.1(3) . . . . ?
C00P O002 C00B C00F 177.94(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

