# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_t
_database_code_depnum_ccdc_archive 'CCDC 2031826'
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-29
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H15 Br O4'
_chemical_formula_sum            'C16 H15 Br O4'
_chemical_formula_weight         351.18
_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 0.0030 0.0020 '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 -0.2900 2.4600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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                   7.9474(12)
_cell_length_b                   17.258(3)
_cell_length_c                   21.615(3)
_cell_angle_alpha                86.131(2)
_cell_angle_beta                 89.164(2)
_cell_angle_gamma                89.851(2)
_cell_volume                     2957.6(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/3 (Bruker,2014/3)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33017
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.463
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7891
_reflns_number_total             10907
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         10907
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.1220
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+43.7470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2308
_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. Uiso/Uaniso restraints and constraints 
Uanis(C1B) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
Uanis(C1C) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for 
terminal atoms of 0.01 
3.a Secondary CH2 refined with riding coordinates: 
 C13(H13A,H13B), C13A(H13C,H13D), C13B(H13E,H13F), C13C(H13G,H13H) 
3.b Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C5(H5), C6(H6), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), 
 C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C2C(H2C), C3C(H3C), C5C(H5C), C6C(H6C) 
3.c Idealised Me refined as rotating group: 
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C14A(H14D,H14E, 
 H14F), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C14B(H14G,H14H,H14I), 
 C15B(H15G,H15H,H15I), C16B(H16G,H16H,H16I), C14C(H14J,H14K,H14L), C15C(H15J, 
 H15K,H15L), C16C(H16J,H16K,H16L) 
;
_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 0.57775(18) 0.16155(9) 0.97832(7) 0.0605(4) Uani 1 1 d . . . . .
C1 C 0.5003(13) 0.2103(7) 0.9040(6) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.5078(12) 0.2898(6) 0.8934(5) 0.030(2) Uani 1 1 d . . . . .
H2 H 0.5502 0.3206 0.9238 0.036 Uiso 1 1 calc R . . . .
C3 C 0.4525(12) 0.3237(5) 0.8377(4) 0.023(2) Uani 1 1 d . . . . .
H3 H 0.4592 0.3780 0.8304 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3872(10) 0.2798(5) 0.7921(4) 0.0152(19) Uani 1 1 d . . . . .
C5 C 0.3854(12) 0.1992(6) 0.8039(5) 0.029(2) Uani 1 1 d . . . . .
H5 H 0.3452 0.1678 0.7735 0.035 Uiso 1 1 calc R . . . .
C6 C 0.4415(12) 0.1648(6) 0.8594(5) 0.031(2) Uani 1 1 d . . . . .
H6 H 0.4395 0.1105 0.8665 0.037 Uiso 1 1 calc R . . . .
C7 C 0.3240(10) 0.3138(5) 0.7333(4) 0.0159(19) Uani 1 1 d . U . . .
C8 C 0.2662(11) 0.3851(5) 0.7177(4) 0.021(2) Uani 1 1 d . . . . .
C9 C 0.2216(11) 0.4085(6) 0.6543(5) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.2288(12) 0.3534(6) 0.6125(5) 0.030(2) Uani 1 1 d . . . . .
C11 C 0.2765(12) 0.2756(7) 0.6295(5) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.2422(11) 0.4443(5) 0.7654(4) 0.019(2) Uani 1 1 d . U . . .
C13 C 0.1136(15) 0.4691(6) 0.8601(5) 0.037(3) Uani 1 1 d . . . . .
H13A H 0.2238 0.4837 0.8753 0.045 Uiso 1 1 calc R . . . .
H13B H 0.0534 0.5166 0.8461 0.045 Uiso 1 1 calc R . . . .
C14 C 0.0183(17) 0.4267(7) 0.9090(6) 0.051(3) Uani 1 1 d . . . . .
H14A H -0.0865 0.4088 0.8926 0.076 Uiso 1 1 calc GR . . . .
H14B H -0.0055 0.4605 0.9422 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.0834 0.3823 0.9251 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.1663(15) 0.4902(6) 0.6373(5) 0.041(3) Uani 1 1 d . . . . .
H15A H 0.0885 0.5070 0.6688 0.061 Uiso 1 1 calc GR . . . .
H15B H 0.1110 0.4923 0.5976 0.061 Uiso 1 1 calc GR . . . .
H15C H 0.2636 0.5241 0.6347 0.061 Uiso 1 1 calc GR . . . .
C16 C 0.1828(16) 0.3687(8) 0.5453(5) 0.052(3) Uani 1 1 d . . . . .
H16A H 0.0615 0.3726 0.5420 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.2235 0.3265 0.5218 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.2339 0.4170 0.5291 0.078 Uiso 1 1 calc GR . . . .
O1 O 0.3329(8) 0.2610(4) 0.6895(3) 0.0241(15) Uani 1 1 d . . . . .
O2 O 0.2776(11) 0.2206(5) 0.5990(3) 0.045(2) Uani 1 1 d . . . . .
O3 O 0.3103(9) 0.5061(4) 0.7634(3) 0.0344(18) Uani 1 1 d . . . . .
O4 O 0.1344(8) 0.4188(3) 0.8090(3) 0.0228(15) Uani 1 1 d . . . . .
Br1A Br 0.33226(16) 0.60959(7) 0.46999(5) 0.0449(3) Uani 1 1 d . . . . .
C1A C 0.3081(12) 0.5583(6) 0.3956(4) 0.025(2) Uani 1 1 d . . . . .
C2A C 0.2435(13) 0.6000(6) 0.3447(5) 0.029(2) Uani 1 1 d . . . . .
H2A H 0.2073 0.6515 0.3476 0.034 Uiso 1 1 calc R . . . .
C3A C 0.2328(12) 0.5653(5) 0.2901(5) 0.027(2) Uani 1 1 d . . . . .
H3A H 0.1884 0.5930 0.2551 0.033 Uiso 1 1 calc R . . . .
C4A C 0.2868(11) 0.4896(5) 0.2860(4) 0.020(2) Uani 1 1 d . . . . .
C5A C 0.3548(12) 0.4498(5) 0.3375(5) 0.025(2) Uani 1 1 d . . . . .
H5A H 0.3914 0.3983 0.3347 0.030 Uiso 1 1 calc R . . . .
C6A C 0.3696(11) 0.4842(5) 0.3926(4) 0.022(2) Uani 1 1 d . . . . .
H6A H 0.4202 0.4580 0.4270 0.027 Uiso 1 1 calc R . . . .
C7A C 0.2851(11) 0.4521(5) 0.2266(4) 0.020(2) Uani 1 1 d . . . . .
C8A C 0.2355(11) 0.3791(5) 0.2164(5) 0.023(2) Uani 1 1 d . . . . .
C9A C 0.2602(12) 0.3509(6) 0.1560(5) 0.028(2) Uani 1 1 d . . . . .
C10A C 0.3210(11) 0.3997(6) 0.1092(5) 0.030(2) Uani 1 1 d . . . . .
C11A C 0.3661(13) 0.4782(6) 0.1196(5) 0.033(3) Uani 1 1 d . . . . .
C12A C 0.1620(12) 0.3283(6) 0.2675(5) 0.026(2) Uani 1 1 d . . . . .
C13A C -0.0646(14) 0.3178(6) 0.3409(6) 0.040(3) Uani 1 1 d . . . . .
H13C H -0.0765 0.2640 0.3299 0.047 Uiso 1 1 calc R . . . .
H13D H -0.1777 0.3398 0.3450 0.047 Uiso 1 1 calc R . . . .
C14A C 0.0227(16) 0.3189(8) 0.4014(6) 0.050(3) Uani 1 1 d . . . . .
H14D H 0.1277 0.2903 0.3993 0.075 Uiso 1 1 calc GR . . . .
H14E H -0.0486 0.2948 0.4340 0.075 Uiso 1 1 calc GR . . . .
H14F H 0.0457 0.3722 0.4102 0.075 Uiso 1 1 calc GR . . . .
C15A C 0.2221(15) 0.2679(6) 0.1466(6) 0.042(3) Uani 1 1 d . . . . .
H15D H 0.3038 0.2348 0.1685 0.062 Uiso 1 1 calc GR . . . .
H15E H 0.2279 0.2595 0.1027 0.062 Uiso 1 1 calc GR . . . .
H15F H 0.1101 0.2553 0.1625 0.062 Uiso 1 1 calc GR . . . .
C16A C 0.3600(16) 0.3768(8) 0.0445(5) 0.051(3) Uani 1 1 d . . . . .
H16D H 0.3990 0.3234 0.0463 0.077 Uiso 1 1 calc GR . . . .
H16E H 0.4469 0.4106 0.0259 0.077 Uiso 1 1 calc GR . . . .
H16F H 0.2592 0.3817 0.0198 0.077 Uiso 1 1 calc GR . . . .
O1A O 0.3416(9) 0.5015(4) 0.1790(3) 0.0290(16) Uani 1 1 d . . . . .
O2A O 0.4228(12) 0.5273(5) 0.0834(4) 0.056(2) Uani 1 1 d . . . . .
O3A O 0.2084(10) 0.2644(4) 0.2829(4) 0.041(2) Uani 1 1 d . . . . .
O4A O 0.0276(8) 0.3620(4) 0.2916(3) 0.0260(16) Uani 1 1 d . . . . .
Br1B Br 0.85983(16) 0.32804(7) 0.04018(6) 0.0462(3) Uani 1 1 d . . . . .
C1B C 0.7737(12) 0.2825(6) 0.1146(4) 0.023(2) Uani 1 1 d . U . . .
C2B C 0.7776(12) 0.2031(6) 0.1273(5) 0.030(2) Uani 1 1 d . . . . .
H2B H 0.8231 0.1709 0.0979 0.036 Uiso 1 1 calc R . . . .
C3B C 0.7155(11) 0.1711(5) 0.1826(4) 0.021(2) Uani 1 1 d . . . . .
H3B H 0.7209 0.1170 0.1912 0.025 Uiso 1 1 calc R . . . .
C4B C 0.6443(11) 0.2176(5) 0.2265(4) 0.019(2) Uani 1 1 d . . . . .
C5B C 0.6431(11) 0.2972(5) 0.2127(5) 0.024(2) Uani 1 1 d . . . . .
H5B H 0.5960 0.3299 0.2415 0.028 Uiso 1 1 calc R . . . .
C6B C 0.7091(12) 0.3291(6) 0.1581(4) 0.026(2) Uani 1 1 d . . . . .
H6B H 0.7103 0.3833 0.1503 0.031 Uiso 1 1 calc R . . . .
C7B C 0.5707(11) 0.1856(5) 0.2854(4) 0.021(2) Uani 1 1 d . . . . .
C8B C 0.5071(11) 0.1151(5) 0.3009(4) 0.022(2) Uani 1 1 d . . . . .
C9B C 0.4519(12) 0.0947(6) 0.3636(4) 0.026(2) Uani 1 1 d . . . . .
C10B C 0.4576(12) 0.1499(7) 0.4060(5) 0.033(3) Uani 1 1 d . . . . .
C11B C 0.5177(13) 0.2262(7) 0.3880(5) 0.032(3) Uani 1 1 d . . . . .
C12B C 0.4865(11) 0.0558(5) 0.2541(4) 0.022(2) Uani 1 1 d . . . . .
C13B C 0.3797(15) 0.0298(6) 0.1578(5) 0.039(3) Uani 1 1 d . . . . .
H13E H 0.3271 -0.0192 0.1732 0.046 Uiso 1 1 calc R . . . .
H13F H 0.4927 0.0184 0.1420 0.046 Uiso 1 1 calc R . . . .
C14B C 0.2778(19) 0.0680(7) 0.1079(6) 0.057(4) Uani 1 1 d . . . . .
H14G H 0.2646 0.0331 0.0750 0.085 Uiso 1 1 calc GR . . . .
H14H H 0.3339 0.1150 0.0915 0.085 Uiso 1 1 calc GR . . . .
H14I H 0.1680 0.0810 0.1244 0.085 Uiso 1 1 calc GR . . . .
C15B C 0.3880(15) 0.0141(6) 0.3807(5) 0.039(3) Uani 1 1 d . . . . .
H15G H 0.3264 -0.0044 0.3462 0.059 Uiso 1 1 calc GR . . . .
H15H H 0.3139 0.0150 0.4167 0.059 Uiso 1 1 calc GR . . . .
H15I H 0.4823 -0.0202 0.3902 0.059 Uiso 1 1 calc GR . . . .
C16B C 0.4039(18) 0.1366(9) 0.4728(5) 0.057(4) Uani 1 1 d . . . . .
H16G H 0.2845 0.1251 0.4752 0.086 Uiso 1 1 calc GR . . . .
H16H H 0.4260 0.1830 0.4944 0.086 Uiso 1 1 calc GR . . . .
H16I H 0.4666 0.0933 0.4920 0.086 Uiso 1 1 calc GR . . . .
O1B O 0.5805(8) 0.2387(4) 0.3285(3) 0.0238(15) Uani 1 1 d . . . . .
O2B O 0.5247(11) 0.2807(5) 0.4188(4) 0.052(2) Uani 1 1 d . . . . .
O3B O 0.5504(9) -0.0070(4) 0.2583(4) 0.0365(18) Uani 1 1 d . . . . .
O4B O 0.3898(8) 0.0824(3) 0.2073(3) 0.0230(15) Uani 1 1 d . . . . .
Br1C Br 1.10508(19) -0.10059(8) 0.53491(6) 0.0550(4) Uani 1 1 d . . . . .
C1C C 1.0763(13) -0.0520(6) 0.6098(5) 0.029(2) Uani 1 1 d . U . . .
C2C C 1.1327(12) 0.0227(6) 0.6135(5) 0.030(2) Uani 1 1 d . . . . .
H2C H 1.1813 0.0500 0.5786 0.035 Uiso 1 1 calc R . . . .
C3C C 1.1172(11) 0.0565(5) 0.6681(5) 0.024(2) Uani 1 1 d . . . . .
H3C H 1.1535 0.1079 0.6706 0.028 Uiso 1 1 calc R . . . .
C4C C 1.0487(11) 0.0166(5) 0.7202(4) 0.021(2) Uani 1 1 d . . . . .
C5C C 0.9953(12) -0.0592(5) 0.7154(5) 0.027(2) Uani 1 1 d . . . . .
H5C H 0.9495 -0.0873 0.7504 0.032 Uiso 1 1 calc R . . . .
C6C C 1.0083(13) -0.0936(6) 0.6606(5) 0.031(2) Uani 1 1 d . . . . .
H6C H 0.9714 -0.1449 0.6576 0.037 Uiso 1 1 calc R . . . .
C7C C 1.0361(11) 0.0534(5) 0.7791(4) 0.018(2) Uani 1 1 d . . . . .
C8C C 0.9783(11) 0.1241(5) 0.7905(5) 0.023(2) Uani 1 1 d . . . . .
C9C C 0.9879(11) 0.1514(6) 0.8510(5) 0.026(2) Uani 1 1 d . . . . .
C10C C 1.0507(11) 0.1045(6) 0.8975(5) 0.028(2) Uani 1 1 d . . . . .
C11C C 1.1140(12) 0.0281(6) 0.8864(5) 0.028(2) Uani 1 1 d . . . . .
C12C C 0.9020(11) 0.1746(5) 0.7385(5) 0.023(2) Uani 1 1 d . . . . .
C13C C 0.6862(13) 0.1800(6) 0.6641(6) 0.040(3) Uani 1 1 d . . . . .
H13G H 0.6667 0.2335 0.6752 0.048 Uiso 1 1 calc R . . . .
H13H H 0.5762 0.1559 0.6588 0.048 Uiso 1 1 calc R . . . .
C14C C 0.7800(15) 0.1816(7) 0.6050(5) 0.042(3) Uani 1 1 d . . . . .
H14J H 0.8825 0.2113 0.6082 0.064 Uiso 1 1 calc GR . . . .
H14K H 0.7113 0.2055 0.5722 0.064 Uiso 1 1 calc GR . . . .
H14L H 0.8083 0.1289 0.5955 0.064 Uiso 1 1 calc GR . . . .
C15C C 0.9314(15) 0.2326(6) 0.8607(5) 0.040(3) Uani 1 1 d . . . . .
H15J H 0.8313 0.2444 0.8366 0.059 Uiso 1 1 calc GR . . . .
H15K H 1.0202 0.2687 0.8474 0.059 Uiso 1 1 calc GR . . . .
H15L H 0.9062 0.2373 0.9043 0.059 Uiso 1 1 calc GR . . . .
C16C C 1.0719(17) 0.1265(7) 0.9628(5) 0.051(3) Uani 1 1 d . . . . .
H16J H 1.0000 0.0941 0.9904 0.076 Uiso 1 1 calc GR . . . .
H16K H 1.0411 0.1806 0.9656 0.076 Uiso 1 1 calc GR . . . .
H16L H 1.1883 0.1190 0.9747 0.076 Uiso 1 1 calc GR . . . .
O1C O 1.1006(8) 0.0069(4) 0.8259(3) 0.0302(17) Uani 1 1 d . . . . .
O2C O 1.1745(11) -0.0187(5) 0.9227(4) 0.050(2) Uani 1 1 d . . . . .
O3C O 0.9433(9) 0.2386(4) 0.7240(4) 0.0352(18) Uani 1 1 d . . . . .
O4C O 0.7739(8) 0.1375(4) 0.7144(3) 0.0291(16) Uani 1 1 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
Br1 C1 1.874(12) . ?
C1 C2 1.377(16) . ?
C1 C6 1.372(15) . ?
C2 H2 0.9400 . ?
C2 C3 1.379(14) . ?
C3 H3 0.9400 . ?
C3 C4 1.390(13) . ?
C4 C5 1.398(13) . ?
C4 C7 1.458(12) . ?
C5 H5 0.9400 . ?
C5 C6 1.381(14) . ?
C6 H6 0.9400 . ?
C7 C8 1.337(12) . ?
C7 O1 1.360(10) . ?
C8 C9 1.450(14) . ?
C8 C12 1.509(12) . ?
C9 C10 1.357(14) . ?
C9 C15 1.498(13) . ?
C10 C11 1.420(15) . ?
C10 C16 1.507(15) . ?
C11 O1 1.384(12) . ?
C11 O2 1.194(12) . ?
C12 O3 1.196(11) . ?
C12 O4 1.318(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.451(15) . ?
C13 O4 1.457(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
Br1A C1A 1.899(9) . ?
C1A C2A 1.378(14) . ?
C1A C6A 1.373(13) . ?
C2A H2A 0.9400 . ?
C2A C3A 1.363(14) . ?
C3A H3A 0.9400 . ?
C3A C4A 1.382(13) . ?
C4A C5A 1.384(13) . ?
C4A C7A 1.476(13) . ?
C5A H5A 0.9400 . ?
C5A C6A 1.373(13) . ?
C6A H6A 0.9400 . ?
C7A C8A 1.355(13) . ?
C7A O1A 1.361(11) . ?
C8A C9A 1.434(14) . ?
C8A C12A 1.477(14) . ?
C9A C10A 1.357(15) . ?
C9A C15A 1.494(14) . ?
C10A C11A 1.435(15) . ?
C10A C16A 1.506(15) . ?
C11A O1A 1.382(13) . ?
C11A O2A 1.200(13) . ?
C12A O3A 1.190(11) . ?
C12A O4A 1.332(11) . ?
C13A H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A C14A 1.490(17) . ?
C13A O4A 1.458(13) . ?
C14A H14D 0.9700 . ?
C14A H14E 0.9700 . ?
C14A H14F 0.9700 . ?
C15A H15D 0.9700 . ?
C15A H15E 0.9700 . ?
C15A H15F 0.9700 . ?
C16A H16D 0.9700 . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?
Br1B C1B 1.865(9) . ?
C1B C2B 1.379(14) . ?
C1B C6B 1.371(13) . ?
C2B H2B 0.9400 . ?
C2B C3B 1.368(14) . ?
C3B H3B 0.9400 . ?
C3B C4B 1.395(12) . ?
C4B C5B 1.387(13) . ?
C4B C7B 1.469(13) . ?
C5B H5B 0.9400 . ?
C5B C6B 1.366(13) . ?
C6B H6B 0.9400 . ?
C7B C8B 1.337(13) . ?
C7B O1B 1.354(11) . ?
C8B C9B 1.441(13) . ?
C8B C12B 1.497(13) . ?
C9B C10B 1.366(15) . ?
C9B C15B 1.503(14) . ?
C10B C11B 1.430(16) . ?
C10B C16B 1.502(15) . ?
C11B O1B 1.375(12) . ?
C11B O2B 1.192(12) . ?
C12B O3B 1.194(11) . ?
C12B O4B 1.334(11) . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C13B C14B 1.476(16) . ?
C13B O4B 1.453(12) . ?
C14B H14G 0.9700 . ?
C14B H14H 0.9700 . ?
C14B H14I 0.9700 . ?
C15B H15G 0.9700 . ?
C15B H15H 0.9700 . ?
C15B H15I 0.9700 . ?
C16B H16G 0.9700 . ?
C16B H16H 0.9700 . ?
C16B H16I 0.9700 . ?
Br1C C1C 1.884(9) . ?
C1C C2C 1.374(15) . ?
C1C C6C 1.375(15) . ?
C2C H2C 0.9400 . ?
C2C C3C 1.355(14) . ?
C3C H3C 0.9400 . ?
C3C C4C 1.385(13) . ?
C4C C5C 1.388(13) . ?
C4C C7C 1.464(13) . ?
C5C H5C 0.9400 . ?
C5C C6C 1.362(14) . ?
C6C H6C 0.9400 . ?
C7C C8C 1.339(12) . ?
C7C O1C 1.353(10) . ?
C8C C9C 1.423(14) . ?
C8C C12C 1.507(14) . ?
C9C C10C 1.349(14) . ?
C9C C15C 1.497(13) . ?
C10C C11C 1.444(13) . ?
C10C C16C 1.497(15) . ?
C11C O1C 1.389(12) . ?
C11C O2C 1.192(11) . ?
C12C O3C 1.175(11) . ?
C12C O4C 1.336(11) . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C C14C 1.468(16) . ?
C13C O4C 1.456(13) . ?
C14C H14J 0.9700 . ?
C14C H14K 0.9700 . ?
C14C H14L 0.9700 . ?
C15C H15J 0.9700 . ?
C15C H15K 0.9700 . ?
C15C H15L 0.9700 . ?
C16C H16J 0.9700 . ?
C16C H16K 0.9700 . ?
C16C H16L 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
C2 C1 Br1 120.8(9) . . ?
C6 C1 Br1 118.5(9) . . ?
C6 C1 C2 120.6(11) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(10) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(9) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 117.2(9) . . ?
C3 C4 C7 123.3(8) . . ?
C5 C4 C7 119.5(8) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(10) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.6(10) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C4 130.8(8) . . ?
C8 C7 O1 119.1(8) . . ?
O1 C7 C4 110.1(7) . . ?
C7 C8 C9 121.5(9) . . ?
C7 C8 C12 121.3(9) . . ?
C9 C8 C12 117.2(8) . . ?
C8 C9 C15 120.3(9) . . ?
C10 C9 C8 117.3(9) . . ?
C10 C9 C15 122.4(10) . . ?
C9 C10 C11 121.9(10) . . ?
C9 C10 C16 123.3(10) . . ?
C11 C10 C16 114.9(10) . . ?
O1 C11 C10 116.3(9) . . ?
O2 C11 C10 129.0(10) . . ?
O2 C11 O1 114.6(10) . . ?
O3 C12 C8 124.6(9) . . ?
O3 C12 O4 124.7(8) . . ?
O4 C12 C8 110.7(8) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
C14 C13 O4 107.9(9) . . ?
O4 C13 H13A 110.1 . . ?
O4 C13 H13B 110.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 O1 C11 123.4(7) . . ?
C12 O4 C13 114.8(7) . . ?
C2A C1A Br1A 118.2(7) . . ?
C6A C1A Br1A 119.3(7) . . ?
C6A C1A C2A 122.3(9) . . ?
C1A C2A H2A 120.5 . . ?
C3A C2A C1A 119.0(9) . . ?
C3A C2A H2A 120.5 . . ?
C2A C3A H3A 119.9 . . ?
C2A C3A C4A 120.3(9) . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A C5A 119.5(9) . . ?
C3A C4A C7A 121.3(8) . . ?
C5A C4A C7A 119.1(8) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A C4A 121.1(8) . . ?
C6A C5A H5A 119.4 . . ?
C1A C6A C5A 117.7(8) . . ?
C1A C6A H6A 121.1 . . ?
C5A C6A H6A 121.1 . . ?
C8A C7A C4A 128.0(9) . . ?
C8A C7A O1A 120.9(9) . . ?
O1A C7A C4A 111.1(8) . . ?
C7A C8A C9A 119.2(9) . . ?
C7A C8A C12A 120.3(9) . . ?
C9A C8A C12A 120.5(9) . . ?
C8A C9A C15A 119.1(10) . . ?
C10A C9A C8A 119.3(9) . . ?
C10A C9A C15A 121.6(10) . . ?
C9A C10A C11A 121.1(10) . . ?
C9A C10A C16A 124.7(10) . . ?
C11A C10A C16A 114.0(10) . . ?
O1A C11A C10A 116.7(9) . . ?
O2A C11A C10A 128.6(11) . . ?
O2A C11A O1A 114.6(10) . . ?
O3A C12A C8A 125.5(9) . . ?
O3A C12A O4A 124.0(10) . . ?
O4A C12A C8A 110.3(8) . . ?
H13C C13A H13D 108.0 . . ?
C14A C13A H13C 109.3 . . ?
C14A C13A H13D 109.3 . . ?
O4A C13A H13C 109.3 . . ?
O4A C13A H13D 109.3 . . ?
O4A C13A C14A 111.6(9) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C9A C15A H15D 109.5 . . ?
C9A C15A H15E 109.5 . . ?
C9A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C10A C16A H16D 109.5 . . ?
C10A C16A H16E 109.5 . . ?
C10A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C7A O1A C11A 122.4(8) . . ?
C12A O4A C13A 117.2(8) . . ?
C2B C1B Br1B 121.3(7) . . ?
C6B C1B Br1B 119.2(7) . . ?
C6B C1B C2B 119.5(8) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B C1B 120.2(9) . . ?
C3B C2B H2B 119.9 . . ?
C2B C3B H3B 119.5 . . ?
C2B C3B C4B 121.0(9) . . ?
C4B C3B H3B 119.5 . . ?
C3B C4B C7B 122.8(8) . . ?
C5B C4B C3B 117.7(9) . . ?
C5B C4B C7B 119.5(8) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B C4B 121.2(9) . . ?
C6B C5B H5B 119.4 . . ?
C1B C6B H6B 119.8 . . ?
C5B C6B C1B 120.4(9) . . ?
C5B C6B H6B 119.8 . . ?
C8B C7B C4B 130.1(8) . . ?
C8B C7B O1B 120.1(9) . . ?
O1B C7B C4B 109.7(8) . . ?
C7B C8B C9B 120.3(9) . . ?
C7B C8B C12B 121.9(9) . . ?
C9B C8B C12B 117.7(8) . . ?
C8B C9B C15B 119.5(9) . . ?
C10B C9B C8B 118.8(9) . . ?
C10B C9B C15B 121.7(10) . . ?
C9B C10B C11B 120.1(9) . . ?
C9B C10B C16B 124.4(11) . . ?
C11B C10B C16B 115.5(10) . . ?
O1B C11B C10B 117.1(9) . . ?
O2B C11B C10B 127.9(11) . . ?
O2B C11B O1B 115.0(10) . . ?
O3B C12B C8B 123.8(9) . . ?
O3B C12B O4B 124.7(9) . . ?
O4B C12B C8B 111.5(7) . . ?
H13E C13B H13F 108.5 . . ?
C14B C13B H13E 110.1 . . ?
C14B C13B H13F 110.1 . . ?
O4B C13B H13E 110.1 . . ?
O4B C13B H13F 110.1 . . ?
O4B C13B C14B 107.8(9) . . ?
C13B C14B H14G 109.5 . . ?
C13B C14B H14H 109.5 . . ?
C13B C14B H14I 109.5 . . ?
H14G C14B H14H 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C9B C15B H15G 109.5 . . ?
C9B C15B H15H 109.5 . . ?
C9B C15B H15I 109.5 . . ?
H15G C15B H15H 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
C10B C16B H16G 109.5 . . ?
C10B C16B H16H 109.5 . . ?
C10B C16B H16I 109.5 . . ?
H16G C16B H16H 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
C7B O1B C11B 123.1(8) . . ?
C12B O4B C13B 113.5(7) . . ?
C2C C1C Br1C 119.2(8) . . ?
C2C C1C C6C 121.5(9) . . ?
C6C C1C Br1C 119.2(8) . . ?
C1C C2C H2C 120.5 . . ?
C3C C2C C1C 119.0(10) . . ?
C3C C2C H2C 120.5 . . ?
C2C C3C H3C 119.4 . . ?
C2C C3C C4C 121.2(10) . . ?
C4C C3C H3C 119.4 . . ?
C3C C4C C5C 118.5(9) . . ?
C3C C4C C7C 120.5(9) . . ?
C5C C4C C7C 121.0(9) . . ?
C4C C5C H5C 119.5 . . ?
C6C C5C C4C 120.9(10) . . ?
C6C C5C H5C 119.5 . . ?
C1C C6C H6C 120.6 . . ?
C5C C6C C1C 118.9(10) . . ?
C5C C6C H6C 120.6 . . ?
C8C C7C C4C 129.2(9) . . ?
C8C C7C O1C 119.8(9) . . ?
O1C C7C C4C 111.0(7) . . ?
C7C C8C C9C 120.5(9) . . ?
C7C C8C C12C 119.4(9) . . ?
C9C C8C C12C 120.1(8) . . ?
C8C C9C C15C 118.7(9) . . ?
C10C C9C C8C 119.4(9) . . ?
C10C C9C C15C 121.8(10) . . ?
C9C C10C C11C 121.0(9) . . ?
C9C C10C C16C 125.0(10) . . ?
C11C C10C C16C 113.9(9) . . ?
O1C C11C C10C 115.3(8) . . ?
O2C C11C C10C 128.2(10) . . ?
O2C C11C O1C 116.5(9) . . ?
O3C C12C C8C 124.8(9) . . ?
O3C C12C O4C 125.2(9) . . ?
O4C C12C C8C 109.8(8) . . ?
H13G C13C H13H 107.8 . . ?
C14C C13C H13G 109.1 . . ?
C14C C13C H13H 109.1 . . ?
O4C C13C H13G 109.1 . . ?
O4C C13C H13H 109.1 . . ?
O4C C13C C14C 112.7(8) . . ?
C13C C14C H14J 109.5 . . ?
C13C C14C H14K 109.5 . . ?
C13C C14C H14L 109.5 . . ?
H14J C14C H14K 109.5 . . ?
H14J C14C H14L 109.5 . . ?
H14K C14C H14L 109.5 . . ?
C9C C15C H15J 109.5 . . ?
C9C C15C H15K 109.5 . . ?
C9C C15C H15L 109.5 . . ?
H15J C15C H15K 109.5 . . ?
H15J C15C H15L 109.5 . . ?
H15K C15C H15L 109.5 . . ?
C10C C16C H16J 109.5 . . ?
C10C C16C H16K 109.5 . . ?
C10C C16C H16L 109.5 . . ?
H16J C16C H16K 109.5 . . ?
H16J C16C H16L 109.5 . . ?
H16K C16C H16L 109.5 . . ?
C7C O1C C11C 123.9(7) . . ?
C12C O4C C13C 115.9(8) . . ?

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
Br1 C1 C2 C3 178.9(7) . . . . ?
Br1 C1 C6 C5 -179.3(8) . . . . ?
C1 C2 C3 C4 0.8(15) . . . . ?
C2 C1 C6 C5 -1.7(15) . . . . ?
C2 C3 C4 C5 -2.3(13) . . . . ?
C2 C3 C4 C7 178.6(9) . . . . ?
C3 C4 C5 C6 1.9(14) . . . . ?
C3 C4 C7 C8 -23.3(15) . . . . ?
C3 C4 C7 O1 155.3(8) . . . . ?
C4 C5 C6 C1 0.0(15) . . . . ?
C4 C7 C8 C9 174.9(9) . . . . ?
C4 C7 C8 C12 -5.9(15) . . . . ?
C4 C7 O1 C11 177.7(8) . . . . ?
C5 C4 C7 C8 157.7(10) . . . . ?
C5 C4 C7 O1 -23.8(11) . . . . ?
C6 C1 C2 C3 1.3(15) . . . . ?
C7 C4 C5 C6 -179.0(9) . . . . ?
C7 C8 C9 C10 4.9(14) . . . . ?
C7 C8 C9 C15 -176.5(9) . . . . ?
C7 C8 C12 O3 120.9(11) . . . . ?
C7 C8 C12 O4 -59.9(11) . . . . ?
C8 C7 O1 C11 -3.6(13) . . . . ?
C8 C9 C10 C11 0.4(14) . . . . ?
C8 C9 C10 C16 178.7(10) . . . . ?
C8 C12 O4 C13 175.0(8) . . . . ?
C9 C8 C12 O3 -59.9(13) . . . . ?
C9 C8 C12 O4 119.3(9) . . . . ?
C9 C10 C11 O1 -6.8(14) . . . . ?
C9 C10 C11 O2 174.6(11) . . . . ?
C10 C11 O1 C7 8.5(13) . . . . ?
C12 C8 C9 C10 -174.3(8) . . . . ?
C12 C8 C9 C15 4.3(13) . . . . ?
C14 C13 O4 C12 -169.1(9) . . . . ?
C15 C9 C10 C11 -178.0(10) . . . . ?
C15 C9 C10 C16 0.2(16) . . . . ?
C16 C10 C11 O1 174.8(9) . . . . ?
C16 C10 C11 O2 -3.8(17) . . . . ?
O1 C7 C8 C9 -3.5(13) . . . . ?
O1 C7 C8 C12 175.7(8) . . . . ?
O2 C11 O1 C7 -172.6(9) . . . . ?
O3 C12 O4 C13 -5.8(13) . . . . ?
Br1A C1A C2A C3A 176.8(8) . . . . ?
Br1A C1A C6A C5A -178.0(7) . . . . ?
C1A C2A C3A C4A -0.3(15) . . . . ?
C2A C1A C6A C5A -4.4(15) . . . . ?
C2A C3A C4A C5A -1.2(15) . . . . ?
C2A C3A C4A C7A -176.7(9) . . . . ?
C3A C4A C5A C6A -0.1(14) . . . . ?
C3A C4A C7A C8A -137.1(10) . . . . ?
C3A C4A C7A O1A 42.6(12) . . . . ?
C4A C5A C6A C1A 2.8(14) . . . . ?
C4A C7A C8A C9A -173.5(8) . . . . ?
C4A C7A C8A C12A 4.5(14) . . . . ?
C4A C7A O1A C11A 174.2(8) . . . . ?
C5A C4A C7A C8A 47.4(14) . . . . ?
C5A C4A C7A O1A -132.9(9) . . . . ?
C6A C1A C2A C3A 3.2(16) . . . . ?
C7A C4A C5A C6A 175.5(9) . . . . ?
C7A C8A C9A C10A -4.8(13) . . . . ?
C7A C8A C9A C15A 173.7(9) . . . . ?
C7A C8A C12A O3A -127.1(11) . . . . ?
C7A C8A C12A O4A 57.1(11) . . . . ?
C8A C7A O1A C11A -6.1(13) . . . . ?
C8A C9A C10A C11A 2.0(14) . . . . ?
C8A C9A C10A C16A 177.1(9) . . . . ?
C8A C12A O4A C13A 177.3(8) . . . . ?
C9A C8A C12A O3A 50.9(14) . . . . ?
C9A C8A C12A O4A -124.8(9) . . . . ?
C9A C10A C11A O1A -1.1(14) . . . . ?
C9A C10A C11A O2A 179.1(11) . . . . ?
C10A C11A O1A C7A 3.1(13) . . . . ?
C12A C8A C9A C10A 177.1(9) . . . . ?
C12A C8A C9A C15A -4.4(13) . . . . ?
C14A C13A O4A C12A 77.8(11) . . . . ?
C15A C9A C10A C11A -176.4(9) . . . . ?
C15A C9A C10A C16A -1.3(16) . . . . ?
C16A C10A C11A O1A -176.8(9) . . . . ?
C16A C10A C11A O2A 3.5(17) . . . . ?
O1A C7A C8A C9A 6.8(13) . . . . ?
O1A C7A C8A C12A -175.1(8) . . . . ?
O2A C11A O1A C7A -177.1(9) . . . . ?
O3A C12A O4A C13A 1.5(14) . . . . ?
Br1B C1B C2B C3B 179.2(7) . . . . ?
Br1B C1B C6B C5B 179.1(7) . . . . ?
C1B C2B C3B C4B 1.4(14) . . . . ?
C2B C1B C6B C5B -2.5(15) . . . . ?
C2B C3B C4B C5B -1.8(14) . . . . ?
C2B C3B C4B C7B 177.8(9) . . . . ?
C3B C4B C5B C6B 0.1(14) . . . . ?
C3B C4B C7B C8B -24.2(15) . . . . ?
C3B C4B C7B O1B 152.9(8) . . . . ?
C4B C5B C6B C1B 2.1(15) . . . . ?
C4B C7B C8B C9B 175.5(9) . . . . ?
C4B C7B C8B C12B -6.0(15) . . . . ?
C4B C7B O1B C11B 178.2(8) . . . . ?
C5B C4B C7B C8B 155.3(10) . . . . ?
C5B C4B C7B O1B -27.6(11) . . . . ?
C6B C1B C2B C3B 0.8(15) . . . . ?
C7B C4B C5B C6B -179.5(9) . . . . ?
C7B C8B C9B C10B 3.5(14) . . . . ?
C7B C8B C9B C15B -177.3(9) . . . . ?
C7B C8B C12B O3B 121.7(11) . . . . ?
C7B C8B C12B O4B -57.8(11) . . . . ?
C8B C7B O1B C11B -4.4(13) . . . . ?
C8B C9B C10B C11B -0.1(14) . . . . ?
C8B C9B C10B C16B 179.9(10) . . . . ?
C8B C12B O4B C13B 174.3(8) . . . . ?
C9B C8B C12B O3B -59.8(13) . . . . ?
C9B C8B C12B O4B 120.8(9) . . . . ?
C9B C10B C11B O1B -5.0(14) . . . . ?
C9B C10B C11B O2B 177.2(11) . . . . ?
C10B C11B O1B C7B 7.5(13) . . . . ?
C12B C8B C9B C10B -175.1(8) . . . . ?
C12B C8B C9B C15B 4.2(13) . . . . ?
C14B C13B O4B C12B -176.8(9) . . . . ?
C15B C9B C10B C11B -179.4(9) . . . . ?
C15B C9B C10B C16B 0.7(16) . . . . ?
C16B C10B C11B O1B 174.9(9) . . . . ?
C16B C10B C11B O2B -2.8(17) . . . . ?
O1B C7B C8B C9B -1.3(13) . . . . ?
O1B C7B C8B C12B 177.2(8) . . . . ?
O2B C11B O1B C7B -174.5(9) . . . . ?
O3B C12B O4B C13B -5.1(13) . . . . ?
Br1C C1C C2C C3C -177.7(7) . . . . ?
Br1C C1C C6C C5C 176.9(7) . . . . ?
C1C C2C C3C C4C 1.2(14) . . . . ?
C2C C1C C6C C5C 0.7(15) . . . . ?
C2C C3C C4C C5C -0.2(13) . . . . ?
C2C C3C C4C C7C 178.7(8) . . . . ?
C3C C4C C5C C6C -0.6(13) . . . . ?
C3C C4C C7C C8C 47.4(14) . . . . ?
C3C C4C C7C O1C -129.7(9) . . . . ?
C4C C5C C6C C1C 0.3(14) . . . . ?
C4C C7C C8C C9C -175.4(9) . . . . ?
C4C C7C C8C C12C 4.8(15) . . . . ?
C4C C7C O1C C11C 176.4(8) . . . . ?
C5C C4C C7C C8C -133.7(11) . . . . ?
C5C C4C C7C O1C 49.2(11) . . . . ?
C6C C1C C2C C3C -1.5(15) . . . . ?
C7C C4C C5C C6C -179.5(9) . . . . ?
C7C C8C C9C C10C -2.2(14) . . . . ?
C7C C8C C9C C15C 176.3(9) . . . . ?
C7C C8C C12C O3C -126.8(11) . . . . ?
C7C C8C C12C O4C 57.1(11) . . . . ?
C8C C7C O1C C11C -1.0(14) . . . . ?
C8C C9C C10C C11C 2.2(14) . . . . ?
C8C C9C C10C C16C 178.4(10) . . . . ?
C8C C12C O4C C13C 179.1(8) . . . . ?
C9C C8C C12C O3C 53.4(13) . . . . ?
C9C C8C C12C O4C -122.6(9) . . . . ?
C9C C10C C11C O1C -1.7(14) . . . . ?
C9C C10C C11C O2C 179.0(11) . . . . ?
C10C C11C O1C C7C 1.0(13) . . . . ?
C12C C8C C9C C10C 177.6(9) . . . . ?
C12C C8C C9C C15C -4.0(14) . . . . ?
C14C C13C O4C C12C 76.7(11) . . . . ?
C15C C9C C10C C11C -176.2(9) . . . . ?
C15C C9C C10C C16C 0.0(16) . . . . ?
C16C C10C C11C O1C -178.2(9) . . . . ?
C16C C10C C11C O2C 2.4(16) . . . . ?
O1C C7C C8C C9C 1.5(14) . . . . ?
O1C C7C C8C C12C -178.2(8) . . . . ?
O2C C11C O1C C7C -179.5(9) . . . . ?
O3C C12C O4C C13C 3.1(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
