# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_liwei_200612_2
_database_code_depnum_ccdc_archive 'CCDC 2116403'
loop_
_audit_author_name
_audit_author_address
'Yun-Yun Chen'
;Sun Yat sen University
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H37 Br3 O8'
_chemical_formula_sum            'C41 H37 Br3 O8'
_chemical_formula_weight         897.43
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           4
_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                   12.9311(3)
_cell_length_b                   10.0232(2)
_cell_length_c                   15.7880(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.865(3)
_cell_angle_gamma                90
_cell_volume                     1885.51(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    54398
_cell_measurement_temperature    100.2(4)
_cell_measurement_theta_max      76.6930
_cell_measurement_theta_min      2.9610
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    4.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2449
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70773
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.702
_diffrn_reflns_theta_min         3.038
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  18.00   0.50    0.20    --  -46.37  44.00  52.00  148
  2  ω    -42.00 -13.00   0.50    0.20    --    8.00 129.00  -1.77   58
  3  ω    -41.00 -16.00   0.50    0.20    --   12.00 133.00 -51.85   50
  4  ω     -5.00  24.00   0.50    0.20    --   24.00  97.00 -76.58   58
  5  ω     19.00  44.00   0.50    0.20    --   48.00  88.00-111.04   50
  6  ω     27.00  53.00   0.50    0.20    --   52.00  79.00-104.88   52
  7  ω     69.00 124.00   0.50    0.20    --   52.00  79.00-104.88  110
  8  ω     96.00 123.00   0.50    0.20    --   52.00  83.00 -25.35   54
  9  ω     92.00 178.00   0.50    0.70    --  107.00  44.00  52.00  172
 10  ω    116.00 168.00   0.50    0.70    --  107.00 125.00  60.00  104
 11  ω     83.00 177.00   0.50    0.70    --  107.00  77.00 -60.00  188
 12  ω     83.00 140.00   0.50    0.70    --  107.00  77.00  90.00  114
 13  ω     65.00  99.00   0.50    0.20    --   46.37  44.00  52.00   68
 14  ω     43.00  69.00   0.50    0.20    --   68.00  82.00  97.64   52
 15  ω     14.00  39.00   0.50    0.20    --   44.00  90.00 167.15   50
 16  ω     19.00  44.00   0.50    0.20    --   48.00  88.00 109.51   50
 17  ω     14.00  39.00   0.50    0.20    --   44.00  90.00  53.31   50
 18  ω     19.00  44.00   0.50    0.20    --   48.00  88.00  57.76   50
 19  ω      0.00  25.00   0.50    0.20    --   32.00  95.00  38.29   50
 20  ω     26.00  63.00   0.50    0.20    --   52.00  83.00 -25.35   74
 21  ω     38.00  64.00   0.50    0.20    --   64.00  83.00 -33.91   52
 22  ω     34.00  62.00   0.50    0.20    --   60.00  82.00-103.97   56
 23  ω     19.00  44.00   0.50    0.20    --   48.00  88.00-155.35   50
 24  ω     28.00  60.00   0.50    0.20    --   52.00  78.00-141.51   64
 25  ω     17.00  42.00   0.50    0.20    --   48.00  92.00 -60.05   50
 26  ω    -22.00   3.00   0.50    0.20    --   16.00 106.00-141.64   50
 27  ω     80.00 163.00   0.50    0.70    --  107.00 125.00-180.00  166
 28  ω     89.00 122.00   0.50    0.70    --  107.00 -44.00 -98.00   66
 29  ω     89.00 117.00   0.50    0.70    --  107.00-125.00 -90.00   56
 30  ω     76.00 107.00   0.50    0.70    --  107.00-125.00-150.00   62
 31  ω     80.00 117.00   0.50    0.70    --  107.00-125.00-180.00   74
 32  ω     64.00 108.00   0.50    0.70    --  107.00 -94.00-120.00   88
 33  ω     38.00  68.00   0.50    0.70    --  107.00-125.00-150.00   60
 34  ω     35.00  77.00   0.50    0.70    --  107.00-125.00 -90.00   84
 35  ω     34.00 115.00   0.50    0.70    --  107.00-125.00-120.00  162
 36  ω     35.00  78.00   0.50    0.70    --  107.00 -44.00 -98.00   86
 37  ω     35.00 129.00   0.50    0.70    --  107.00 -77.00-120.00  188
 38  ω     51.00 112.00   0.50    0.70    --  107.00-125.00  60.00  122
 39  ω     42.00 107.00   0.50    0.70    --  107.00 -94.00 120.00  130
 40  ω     34.00 117.00   0.50    0.70    --  107.00-125.00  30.00  166
 41  ω     34.00 117.00   0.50    0.70    --  107.00-125.00  90.00  166
 42  ω    -18.00  19.00   0.50    0.20    --   46.37 -44.00 -98.00   74
 43  ω     34.00  76.00   0.50    0.70    --  107.00-125.00-180.00   84
 44  ω    -73.00 -32.00   0.50    0.20    --  -46.37 -44.00 -98.00   82
 45  ω    -11.00  15.00   0.50    0.20    --   24.00 102.00  81.87   52
 46  ω    -70.00  26.00   0.50    0.20    --  -46.37  77.00 150.00  192
 47  ω    -80.00 -48.00   0.50    0.20    --  -68.00 -70.00 175.25   64
 48  ω    -73.00 -30.00   0.50    0.20    --  -56.00 -82.00 143.55   86
 49  ω    -65.00 -34.00   0.50    0.20    --  -60.00 -81.00  86.74   62
 50  ω    -64.00 -35.00   0.50    0.20    --  -60.00 -80.00  50.04   58
 51  ω    -65.00 -39.00   0.50    0.20    --  -64.00 -80.00  37.65   52
 52  ω    -69.00 -44.00   0.50    0.20    --  -68.00 -78.00  22.30   50
 53  ω    -84.00 -30.00   0.50    0.20    --  -56.00 -81.00  -6.77  108
 54  ω    -65.00 -37.00   0.50    0.20    --  -64.00 -83.00 -92.84   56
 55  ω    -81.00 -44.00   0.50    0.20    --  -68.00 -82.00-139.46   74
 56  ω    -76.00 -50.00   0.50    0.20    --  -72.00 -78.00 -63.21   52
 57  ω    -78.00 -49.00   0.50    0.70    --  -76.00 -83.00 -30.22   58
 58  ω    -79.00 -54.00   0.50    0.70    --  -80.00 -82.00 -86.64   50
 59  ω    -78.00 -53.00   0.50    0.70    --  -80.00 -83.00 -96.64   50
 60  ω    -82.00 -56.00   0.50    0.70    --  -80.00 -82.00-109.68   52
 61  ω    -79.00 -54.00   0.50    0.70    --  -80.00 -82.00-171.62   50
 62  ω    -87.00 -61.00   0.50    0.70    --  -84.00 -75.00-142.00   52
 63  ω    -86.00 -61.00   0.50    0.70    --  -84.00 -74.00 -74.54   50
 64  ω    -89.00 -63.00   0.50    0.70    --  -88.00 -79.00 -40.36   52
 65  ω    -94.00 -41.00   0.50    0.20    --  -68.00 -83.00  -3.63  106
 66  ω    -75.00 -49.00   0.50    0.70    --  -76.00 -83.00  91.00   52
 67  ω    -78.00 -42.00   0.50    0.20    --  -68.00 -82.00 128.73   72
 68  ω    -86.00 -50.00   0.50    0.70    --  -76.00 -82.00 167.36   72
 69  ω    -83.00 -57.00   0.50    0.70    --  -84.00 -83.00 148.59   52
 70  ω    -96.00 -62.00   0.50    0.70    --  -84.00 -73.00 164.78   68
 71  ω    -96.00 -63.00   0.50    0.70    --  -84.00 -73.00 154.45   66
 72  ω    -91.00 -61.00   0.50    0.70    --  -84.00 -74.00  66.30   60
 73  ω    -87.00 -59.00   0.50    0.70    --  -84.00 -80.00  26.79   56
 74  ω   -102.00 -56.00   0.50    0.70    --  -80.00 -77.00   0.70   92
 75  ω    -92.00 -63.00   0.50    0.70    --  -88.00 -80.00  73.89   58
 76  ω   -105.00 -57.00   0.50    0.70    --  -80.00 -75.00  51.69   96
 77  ω    -96.00 -66.00   0.50    0.70    --  -88.00 -72.00 122.51   60
 78  ω   -104.00 -62.00   0.50    0.70    --  -84.00 -73.00  38.07   84
 79  ω   -100.00 -70.00   0.50    0.70    --  -96.00 -82.00  77.71   60
 80  ω   -101.00 -76.00   0.50    0.70    -- -100.00 -77.00  24.32   50
 81  ω    -97.00 -72.00   0.50    0.70    --  -96.00 -77.00 -21.53   50
 82  ω   -102.00 -76.00   0.50    0.70    -- -100.00 -77.00 -60.00   52
 83  ω    -95.00 -68.00   0.50    0.70    --  -92.00 -77.00-107.24   54
 84  ω   -112.00 -77.00   0.50    0.70    -- -100.00 -77.00 -90.00   70
 85  ω   -103.00 -77.00   0.50    0.70    -- -100.00 -76.00 -28.96   52
 86  ω   -102.00 -74.00   0.50    0.70    -- -100.00 -81.00   3.29   56
 87  ω   -101.00 -76.00   0.50    0.70    -- -100.00 -77.00  60.00   50
 88  ω   -101.00 -76.00   0.50    0.70    -- -100.00 -76.00 121.38   50
 89  ω   -103.00 -75.00   0.50    0.70    -- -100.00 -79.00 119.81   56
 90  ω   -106.00 -77.00   0.50    0.70    -- -100.00 -75.00 100.73   58
 91  ω   -112.00 -75.00   0.50    0.70    -- -100.00 -80.00  40.40   74
 92  ω   -128.00 -80.00   0.50    0.20    --  -56.00 -82.00 143.55   96
 93  ω   -111.00 -76.00   0.50    0.70    -- -100.00 -77.00 170.77   70
 94  ω   -139.00-113.00   0.50    0.20    --  -68.00 -82.00 128.73   52
 95  ω   -141.00 -78.00   0.50    0.70    -- -100.00 -74.00  92.18  126
 96  ω   -133.00 -77.00   0.50    0.70    -- -100.00 -77.00  17.92  112
 97  ω   -128.00 -90.00   0.50    0.70    -- -100.00 -49.00 -27.91   76
 98  ω   -131.00 -75.00   0.50    0.70    -- -100.00 -79.00-105.41  112
 99  ω   -101.00 -75.00   0.50    0.70    -- -100.00 -79.00-160.13   52
100  ω   -126.00 -79.00   0.50    0.70    -- -100.00 -70.00 -86.82   94
101  ω   -134.00 -76.00   0.50    0.70    -- -100.00 -76.00-175.66  116
102  ω   -144.00-119.00   0.50    0.20    --  -72.00 -78.00 -63.21   50
103  ω   -147.00-121.00   0.50    0.70    --  -96.00 -77.00 -21.53   52
104  ω   -152.00-126.00   0.50    0.70    --  -84.00 -74.00 -74.54   52
105  ω   -145.00-120.00   0.50    0.70    -- -100.00 -77.00 -90.00   50
106  ω   -151.00-125.00   0.50    0.70    -- -100.00 -44.00 -98.00   52
107  ω   -138.00 -76.00   0.50    0.70    -- -100.00 -77.00-150.00  124
108  ω   -143.00 -77.00   0.50    0.70    -- -100.00 -77.00-120.00  132
109  ω   -153.00 -57.00   0.50    0.70    --  -80.00 -75.00-168.35  192
110  ω   -159.00-121.00   0.50    0.70    -- -100.00 -80.00  40.40   76
111  ω   -135.00 -80.00   0.50    0.70    -- -100.00 -67.00  71.12  110
112  ω   -141.00-114.00   0.50    0.70    -- -100.00 -77.00  24.32   54
113  ω   -147.00-121.00   0.50    0.70    -- -100.00 -77.00  60.00   52
114  ω   -162.00-136.00   0.50    0.70    -- -100.00 -49.00 -27.91   52
115  ω   -161.00 -76.00   0.50    0.70    -- -100.00 -79.00 -63.58  170
116  ω   -155.00-113.00   0.50    0.70    -- -100.00 -79.00-160.13   84
117  ω   -166.00 -76.00   0.50    0.70    -- -100.00 -78.00-136.68  180
118  ω   -112.00 -70.00   0.50    0.70    -- -100.00  44.00  52.00   84
119  ω    -95.00 -19.00   0.50    0.20    --  -46.37 125.00 150.00  152
120  ω   -124.00 -51.00   0.50    0.70    -- -100.00 134.00  33.59  146
121  ω   -103.00 -60.00   0.50    0.70    -- -100.00  61.00-120.00   86
122  ω   -172.00 -74.00   0.50    0.70    -- -100.00 -82.00 -36.50  196
123  ω   -160.00-121.00   0.50    0.70    -- -100.00 -75.00 100.73   78
124  ω   -154.00 -76.00   0.50    0.70    -- -100.00 -77.00 150.00  156
125  ω   -144.00 -75.00   0.50    0.70    -- -100.00 -79.00 165.38  138
126  ω   -157.00-120.00   0.50    0.70    -- -100.00 -77.00 170.77   74
127  ω   -170.00-145.00   0.50    0.70    -- -100.00 -67.00  71.12   50
128  ω   -171.00 -78.00   0.50    0.70    -- -100.00 -74.00  48.84  186
129  ω   -173.00-110.00   0.50    0.70    -- -100.00 -77.00 -60.00  126
130  ω   -172.00-139.00   0.50    0.70    -- -100.00 -76.00 -28.96   66
131  ω   -172.00-124.00   0.50    0.70    -- -100.00 -81.00   3.29   96
132  ω   -173.00 -80.00   0.50    0.70    -- -100.00 -70.00 128.88  186
133  ω   -173.00-116.00   0.50    0.70    -- -100.00 -76.00 121.38  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1116517000
_diffrn_orient_matrix_UB_12      -0.0758170000
_diffrn_orient_matrix_UB_13      0.0460256000
_diffrn_orient_matrix_UB_21      0.0277535000
_diffrn_orient_matrix_UB_22      0.0254291000
_diffrn_orient_matrix_UB_23      -0.0851026000
_diffrn_orient_matrix_UB_31      0.0590066000
_diffrn_orient_matrix_UB_32      0.1311635000
_diffrn_orient_matrix_UB_33      0.0432159000
_diffrn_oxdiff_digest_frames     
;
01cf7bc7dc9b533127ba0edde69179c6d4014468645
;
_diffrn_oxdiff_digest_hkl        
;
011b22c64c310b4fc97b9ff0b8ff387736c5de
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                7485
_reflns_number_total             7753
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details 
;
 Flack x determined using 3160 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.0052(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7753
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1694P)²+4.2337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2195
_refine_ls_wR_factor_ref         0.2558
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C1(H1), C5(H5), C14(H14), C9(H9), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C37(H37), C33(H33), C3(H3), C43(H43), C50(H50), C12(H12), C40(H40),
 C41(H41), C44(H44), C47(H47), C34(H34), C51(H51), C48(H48)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C29(H29A,H29B,
 H29C)
2.e Idealised tetrahedral OH refined as rotating group:
 O27(H27)
;
_atom_sites_solution_hydrogens   geom
_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
Br45 Br -0.01205(11) 0.55180(13) -0.26499(9) 0.0422(4) Uani 1 1 d . . . . .
Br38 Br 0.36718(11) 0.76457(13) 0.90654(8) 0.0439(4) Uani 1 1 d . . . . .
Br52 Br 0.76790(10) 0.83278(14) 0.09332(10) 0.0460(4) Uani 1 1 d . . . . .
O26 O 0.4780(6) 0.2773(8) 0.4633(6) 0.0344(16) Uani 1 1 d . . . . .
O23 O 0.0156(6) 0.6359(8) 0.1696(5) 0.0306(15) Uani 1 1 d . . . . .
O16 O 0.2708(6) 0.6784(7) 0.4556(5) 0.0266(14) Uani 1 1 d . . . . .
O19 O 0.3710(6) 0.5465(8) 0.2178(5) 0.0296(14) Uani 1 1 d . . . . .
O27 O 0.4222(6) 0.5933(7) 0.3894(6) 0.0287(15) Uani 1 1 d . . . . .
H27 H 0.431898 0.631346 0.437888 0.043 Uiso 1 1 calc GR . . . .
O18 O 0.1240(7) 0.8140(9) 0.4342(6) 0.0380(18) Uani 1 1 d . . . . .
O21 O 0.2924(6) 0.7492(8) 0.1807(6) 0.0343(16) Uani 1 1 d . . . . .
O25 O -0.1054(8) 0.4603(9) 0.1313(7) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.3133(8) 0.5389(10) 0.3523(7) 0.0256(18) Uani 1 1 d . . . . .
C36 C 0.3981(9) 0.7406(12) 0.7367(8) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.473277 0.725327 0.773287 0.044 Uiso 1 1 calc R . . . .
C32 C 0.2499(9) 0.7625(12) 0.5877(7) 0.0293(19) Uani 1 1 d . . . . .
C17 C 0.2076(8) 0.7587(11) 0.4845(7) 0.0281(19) Uani 1 1 d . . . . .
C46 C 0.4621(8) 0.7048(10) 0.1615(7) 0.0268(19) Uani 1 1 d . . . . .
C37 C 0.3620(9) 0.7393(12) 0.6446(8) 0.034(2) Uani 1 1 d . . . . .
H37 H 0.413346 0.722313 0.617944 0.041 Uiso 1 1 calc R . . . .
C20 C 0.3660(9) 0.6725(11) 0.1884(8) 0.030(2) Uani 1 1 d . . . . .
C33 C 0.1743(9) 0.7909(11) 0.6277(8) 0.035(2) Uani 1 1 d . . . . .
H33 H 0.099877 0.809732 0.590749 0.042 Uiso 1 1 calc R . . . .
C3 C 0.1069(8) 0.4551(10) 0.3676(7) 0.0259(19) Uani 1 1 d . . . . .
H3 H 0.039760 0.408046 0.350015 0.031 Uiso 1 1 calc R . . . .
C42 C -0.0200(9) 0.5488(12) -0.1474(10) 0.040(3) Uani 1 1 d . . . . .
C43 C 0.0512(9) 0.6290(11) -0.0769(7) 0.029(2) Uani 1 1 d . . . . .
H43 H 0.103585 0.683892 -0.086664 0.034 Uiso 1 1 calc R . . . .
C39 C -0.0361(9) 0.5436(11) 0.0218(7) 0.0285(19) Uani 1 1 d . . . . .
C35 C 0.3199(9) 0.7657(12) 0.7769(9) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.3046(8) 0.4003(10) 0.3967(7) 0.0269(19) Uani 1 1 d . . . . .
C4 C 0.2138(8) 0.3985(10) 0.4385(7) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.238809 0.461101 0.490241 0.036 Uiso 1 1 calc R . . . .
C10 C 0.4169(9) 0.3615(10) 0.4753(8) 0.032(2) Uani 1 1 d . . . . .
C50 C 0.6357(10) 0.6482(12) 0.1468(10) 0.038(2) Uani 1 1 d . . . . .
H50 H 0.691633 0.586972 0.151474 0.045 Uiso 1 1 calc R . . . .
C1 C 0.2256(8) 0.6396(10) 0.3583(7) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.221148 0.717437 0.319461 0.034 Uiso 1 1 calc R . . . .
C12 C 0.2806(9) 0.3038(11) 0.3165(8) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.274089 0.212208 0.322431 0.039 Uiso 1 1 calc R . . . .
C40 C -0.1069(9) 0.4655(11) -0.0506(9) 0.032(2) Uani 1 1 d . . . . .
H40 H -0.159964 0.411231 -0.041448 0.039 Uiso 1 1 calc R . . . .
C41 C -0.1001(10) 0.4672(12) -0.1327(8) 0.035(2) Uani 1 1 d . . . . .
H41 H -0.148210 0.414491 -0.180192 0.042 Uiso 1 1 calc R . . . .
C5 C 0.2062(9) 0.2642(12) 0.4773(8) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.178250 0.191864 0.432369 0.039 Uiso 1 1 calc R . . . .
C14 C 0.2831(8) 0.5076(10) 0.2479(7) 0.0257(19) Uani 1 1 d . . . . .
H14 H 0.212517 0.551612 0.210038 0.031 Uiso 1 1 calc R . . . .
C13 C 0.2698(8) 0.3599(11) 0.2387(7) 0.029(2) Uani 1 1 d . . . . .
C6 C 0.1822(11) 0.2499(12) 0.5629(8) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.1107(9) 0.5745(11) 0.3306(8) 0.030(2) Uani 1 1 d . . . . .
C44 C 0.0432(9) 0.6260(10) 0.0059(8) 0.030(2) Uani 1 1 d . . . . .
H44 H 0.090801 0.679147 0.053272 0.035 Uiso 1 1 calc R . . . .
C24 C -0.0468(8) 0.5404(11) 0.1126(7) 0.0278(18) Uani 1 1 d . . . . .
C28 C 0.1585(10) 0.3704(13) 0.6106(9) 0.038(3) Uani 1 1 d . . . . .
H28A H 0.195718 0.447143 0.599248 0.057 Uiso 1 1 calc GR . . . .
H28B H 0.185680 0.354111 0.675513 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.079084 0.386393 0.587111 0.057 Uiso 1 1 calc GR . . . .
C47 C 0.4713(9) 0.8349(11) 0.1332(8) 0.034(2) Uani 1 1 d . . . . .
H47 H 0.414828 0.896278 0.126976 0.041 Uiso 1 1 calc R . . . .
C34 C 0.2085(10) 0.7914(12) 0.7213(8) 0.036(2) Uani 1 1 d . . . . .
H34 H 0.157050 0.809034 0.747812 0.043 Uiso 1 1 calc R . . . .
C51 C 0.5460(9) 0.6123(11) 0.1658(9) 0.034(2) Uani 1 1 d . . . . .
H51 H 0.539644 0.524435 0.182028 0.041 Uiso 1 1 calc R . . . .
C48 C 0.5625(9) 0.8743(12) 0.1144(9) 0.038(2) Uani 1 1 d . . . . .
H48 H 0.569702 0.962048 0.098362 0.045 Uiso 1 1 calc R . . . .
C30 C 0.2437(11) 0.2951(12) 0.1489(8) 0.038(2) Uani 1 1 d . . . . .
H30A H 0.237935 0.200448 0.155284 0.057 Uiso 1 1 calc GR . . . .
H30B H 0.302309 0.313837 0.127634 0.057 Uiso 1 1 calc GR . . . .
H30C H 0.173708 0.328832 0.105402 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.4422(9) 0.4208(12) 0.5682(8) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.399767 0.504054 0.560620 0.044 Uiso 1 1 calc R . . . .
C31 C 0.5668(11) 0.4509(13) 0.6212(10) 0.047(3) Uani 1 1 d . . . . .
H31A H 0.608610 0.369107 0.633546 0.071 Uiso 1 1 calc GR . . . .
H31B H 0.576945 0.494123 0.678143 0.071 Uiso 1 1 calc GR . . . .
H31C H 0.592930 0.508492 0.585093 0.071 Uiso 1 1 calc GR . . . .
C49 C 0.6418(10) 0.7810(13) 0.1199(8) 0.041(3) Uani 1 1 d . . . . .
C22 C 0.0114(9) 0.6417(11) 0.2612(7) 0.029(2) Uani 1 1 d . . . . .
H22A H -0.056582 0.598612 0.259419 0.035 Uiso 1 1 calc R . . . .
H22B H 0.009460 0.734132 0.278690 0.035 Uiso 1 1 calc R . . . .
C7 C 0.3000(11) 0.2269(12) 0.5673(9) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.320635 0.132384 0.571063 0.049 Uiso 1 1 calc R . . . .
C29 C 0.1169(13) 0.1288(13) 0.5699(10) 0.046(3) Uani 1 1 d . . . . .
H29A H 0.038002 0.147563 0.541779 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.136806 0.106462 0.633379 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.134344 0.055145 0.538815 0.069 Uiso 1 1 calc GR . . . .
C8 C 0.3987(10) 0.3184(14) 0.6225(8) 0.040(3) Uani 1 1 d . . . . .
H8A H 0.461334 0.262030 0.658471 0.048 Uiso 1 1 calc R . . . .
H8B H 0.377084 0.368614 0.665561 0.048 Uiso 1 1 calc R . . . .


_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
Br45 C42 1.899(15) . ?
Br38 C35 1.895(13) . ?
Br52 C49 1.906(13) . ?
O26 C10 1.220(14) . ?
O23 C24 1.346(13) . ?
O23 C22 1.468(13) . ?
O16 C17 1.347(12) . ?
O16 C1 1.467(13) . ?
O19 C20 1.338(13) . ?
O19 C14 1.446(11) . ?
O27 H27 0.8200 . ?
O27 C15 1.408(12) . ?
O18 C17 1.200(14) . ?
O21 C20 1.192(14) . ?
O25 C24 1.217(14) . ?
C15 C11 1.580(14) . ?
C15 C1 1.548(13) . ?
C15 C14 1.571(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.343(17) . ?
C36 C35 1.410(17) . ?
C32 C17 1.503(14) . ?
C32 C37 1.397(15) . ?
C32 C33 1.385(16) . ?
C46 C20 1.497(14) . ?
C46 C47 1.399(15) . ?
C46 C51 1.408(15) . ?
C37 H37 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.369(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.511(13) . ?
C3 C2 1.342(15) . ?
C42 C43 1.392(16) . ?
C42 C41 1.409(17) . ?
C43 H43 0.9300 . ?
C43 C44 1.351(16) . ?
C39 C40 1.394(15) . ?
C39 C44 1.413(14) . ?
C39 C24 1.495(13) . ?
C35 C34 1.389(16) . ?
C11 C4 1.555(15) . ?
C11 C10 1.549(14) . ?
C11 C12 1.526(15) . ?
C4 H4 0.9800 . ?
C4 C5 1.498(15) . ?
C10 C9 1.497(17) . ?
C50 H50 0.9300 . ?
C50 C51 1.354(16) . ?
C50 C49 1.408(17) . ?
C1 H1 0.9800 . ?
C1 C2 1.523(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.308(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.333(17) . ?
C41 H41 0.9300 . ?
C5 H5 0.9800 . ?
C5 C6 1.507(17) . ?
C5 C7 1.513(17) . ?
C14 H14 0.9800 . ?
C14 C13 1.490(14) . ?
C13 C30 1.474(15) . ?
C6 C28 1.516(16) . ?
C6 C7 1.515(18) . ?
C6 C29 1.507(19) . ?
C2 C22 1.486(14) . ?
C44 H44 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.381(15) . ?
C34 H34 0.9300 . ?
C51 H51 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.366(19) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C31 1.529(16) . ?
C9 C8 1.575(19) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.538(19) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 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
C24 O23 C22 116.4(8) . . ?
C17 O16 C1 117.8(8) . . ?
C20 O19 C14 115.5(8) . . ?
C15 O27 H27 109.5 . . ?
O27 C15 C11 112.9(8) . . ?
O27 C15 C1 111.1(8) . . ?
O27 C15 C14 108.4(7) . . ?
C1 C15 C11 111.5(8) . . ?
C1 C15 C14 107.8(8) . . ?
C14 C15 C11 105.0(8) . . ?
C37 C36 H36 120.7 . . ?
C37 C36 C35 118.7(11) . . ?
C35 C36 H36 120.7 . . ?
C37 C32 C17 122.9(9) . . ?
C33 C32 C17 118.3(9) . . ?
C33 C32 C37 118.7(10) . . ?
O16 C17 C32 111.6(9) . . ?
O18 C17 O16 124.1(10) . . ?
O18 C17 C32 124.1(9) . . ?
C47 C46 C20 118.4(9) . . ?
C47 C46 C51 118.0(9) . . ?
C51 C46 C20 123.6(10) . . ?
C36 C37 C32 122.2(10) . . ?
C36 C37 H37 118.9 . . ?
C32 C37 H37 118.9 . . ?
O19 C20 C46 111.6(9) . . ?
O21 C20 O19 125.0(10) . . ?
O21 C20 C46 123.3(10) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(10) . . ?
C34 C33 H33 119.9 . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(9) . . ?
C43 C42 Br45 120.1(9) . . ?
C43 C42 C41 120.3(13) . . ?
C41 C42 Br45 119.5(9) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.0(11) . . ?
C44 C43 H43 120.5 . . ?
C40 C39 C44 118.2(10) . . ?
C40 C39 C24 119.9(10) . . ?
C44 C39 C24 121.8(9) . . ?
C36 C35 Br38 119.9(9) . . ?
C34 C35 Br38 120.2(9) . . ?
C34 C35 C36 119.9(11) . . ?
C4 C11 C15 113.2(8) . . ?
C10 C11 C15 111.7(8) . . ?
C10 C11 C4 106.6(8) . . ?
C12 C11 C15 102.4(8) . . ?
C12 C11 C4 113.7(8) . . ?
C12 C11 C10 109.3(8) . . ?
C3 C4 C11 107.8(8) . . ?
C3 C4 H4 106.7 . . ?
C11 C4 H4 106.7 . . ?
C5 C4 C3 117.0(9) . . ?
C5 C4 C11 111.4(9) . . ?
C5 C4 H4 106.7 . . ?
O26 C10 C11 120.8(10) . . ?
O26 C10 C9 121.2(10) . . ?
C9 C10 C11 117.7(9) . . ?
C51 C50 H50 120.9 . . ?
C51 C50 C49 118.1(11) . . ?
C49 C50 H50 120.9 . . ?
O16 C1 C15 103.5(8) . . ?
O16 C1 H1 110.3 . . ?
O16 C1 C2 111.2(9) . . ?
C15 C1 H1 110.3 . . ?
C2 C1 C15 111.0(8) . . ?
C2 C1 H1 110.3 . . ?
C11 C12 H12 122.6 . . ?
C13 C12 C11 114.8(9) . . ?
C13 C12 H12 122.6 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.3(10) . . ?
C41 C40 H40 119.3 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.9(11) . . ?
C40 C41 H41 120.1 . . ?
C4 C5 H5 115.6 . . ?
C4 C5 C6 121.4(10) . . ?
C4 C5 C7 116.7(10) . . ?
C6 C5 H5 115.6 . . ?
C6 C5 C7 60.2(8) . . ?
C7 C5 H5 115.6 . . ?
O19 C14 C15 112.6(8) . . ?
O19 C14 H14 110.1 . . ?
O19 C14 C13 108.2(8) . . ?
C15 C14 H14 110.1 . . ?
C13 C14 C15 105.8(9) . . ?
C13 C14 H14 110.1 . . ?
C12 C13 C14 111.7(10) . . ?
C12 C13 C30 127.9(10) . . ?
C30 C13 C14 120.4(10) . . ?
C5 C6 C28 121.4(10) . . ?
C5 C6 C7 60.1(8) . . ?
C7 C6 C28 119.5(11) . . ?
C29 C6 C5 117.3(10) . . ?
C29 C6 C28 112.3(10) . . ?
C29 C6 C7 117.1(10) . . ?
C3 C2 C1 117.0(9) . . ?
C3 C2 C22 123.9(10) . . ?
C22 C2 C1 119.0(9) . . ?
C43 C44 C39 121.3(10) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
O23 C24 C39 111.8(9) . . ?
O25 C24 O23 125.1(10) . . ?
O25 C24 C39 123.1(10) . . ?
C6 C28 H28A 109.5 . . ?
C6 C28 H28B 109.5 . . ?
C6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(11) . . ?
C48 C47 H47 119.3 . . ?
C33 C34 C35 120.2(11) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C46 C51 H51 119.2 . . ?
C50 C51 C46 121.6(11) . . ?
C50 C51 H51 119.2 . . ?
C47 C48 H48 120.9 . . ?
C49 C48 C47 118.3(11) . . ?
C49 C48 H48 120.9 . . ?
C13 C30 H30A 109.5 . . ?
C13 C30 H30B 109.5 . . ?
C13 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C9 H9 108.6 . . ?
C10 C9 C31 113.4(11) . . ?
C10 C9 C8 106.6(10) . . ?
C31 C9 H9 108.6 . . ?
C31 C9 C8 110.7(10) . . ?
C8 C9 H9 108.6 . . ?
C9 C31 H31A 109.5 . . ?
C9 C31 H31B 109.5 . . ?
C9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C50 C49 Br52 118.5(10) . . ?
C48 C49 Br52 119.0(9) . . ?
C48 C49 C50 122.5(12) . . ?
O23 C22 C2 110.8(8) . . ?
O23 C22 H22A 109.5 . . ?
O23 C22 H22B 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C5 C7 C6 59.7(8) . . ?
C5 C7 H7 113.3 . . ?
C5 C7 C8 124.8(11) . . ?
C6 C7 H7 113.3 . . ?
C6 C7 C8 122.2(11) . . ?
C8 C7 H7 113.3 . . ?
C6 C29 H29A 109.5 . . ?
C6 C29 H29B 109.5 . . ?
C6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C8 H8A 107.7 . . ?
C9 C8 H8B 107.7 . . ?
C7 C8 C9 118.3(10) . . ?
C7 C8 H8A 107.7 . . ?
C7 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?

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
Br45 C42 C43 C44 179.4(8) . . . . ?
Br45 C42 C41 C40 -179.4(9) . . . . ?
Br38 C35 C34 C33 -179.4(9) . . . . ?
O26 C10 C9 C31 41.0(15) . . . . ?
O26 C10 C9 C8 -81.2(13) . . . . ?
O16 C1 C2 C3 -67.6(12) . . . . ?
O16 C1 C2 C22 115.8(10) . . . . ?
O19 C14 C13 C12 124.4(9) . . . . ?
O19 C14 C13 C30 -57.6(12) . . . . ?
O27 C15 C11 C4 124.0(9) . . . . ?
O27 C15 C11 C10 3.7(11) . . . . ?
O27 C15 C11 C12 -113.2(9) . . . . ?
O27 C15 C1 O16 -52.7(10) . . . . ?
O27 C15 C1 C2 -172.2(9) . . . . ?
O27 C15 C14 O19 -2.1(11) . . . . ?
O27 C15 C14 C13 115.8(9) . . . . ?
C15 C11 C4 C3 48.8(11) . . . . ?
C15 C11 C4 C5 178.3(8) . . . . ?
C15 C11 C10 O26 -103.7(11) . . . . ?
C15 C11 C10 C9 82.1(11) . . . . ?
C15 C11 C12 C13 -2.8(11) . . . . ?
C15 C1 C2 C3 47.1(13) . . . . ?
C15 C1 C2 C22 -129.5(10) . . . . ?
C15 C14 C13 C12 3.5(11) . . . . ?
C15 C14 C13 C30 -178.5(9) . . . . ?
C36 C35 C34 C33 0.8(18) . . . . ?
C32 C33 C34 C35 1.1(18) . . . . ?
C17 O16 C1 C15 -174.7(8) . . . . ?
C17 O16 C1 C2 -55.4(11) . . . . ?
C17 C32 C37 C36 -178.8(11) . . . . ?
C17 C32 C33 C34 178.0(10) . . . . ?
C46 C47 C48 C49 3.0(18) . . . . ?
C37 C36 C35 Br38 178.7(10) . . . . ?
C37 C36 C35 C34 -1.5(18) . . . . ?
C37 C32 C17 O16 26.8(16) . . . . ?
C37 C32 C17 O18 -157.3(12) . . . . ?
C37 C32 C33 C34 -2.3(18) . . . . ?
C20 O19 C14 C15 -87.8(10) . . . . ?
C20 O19 C14 C13 155.6(9) . . . . ?
C20 C46 C47 C48 174.8(11) . . . . ?
C20 C46 C51 C50 -175.3(12) . . . . ?
C33 C32 C17 O16 -153.5(10) . . . . ?
C33 C32 C17 O18 22.4(18) . . . . ?
C33 C32 C37 C36 1.6(19) . . . . ?
C3 C4 C5 C6 -91.1(13) . . . . ?
C3 C4 C5 C7 -161.1(10) . . . . ?
C3 C2 C22 O23 -106.2(12) . . . . ?
C42 C43 C44 C39 -0.2(16) . . . . ?
C43 C42 C41 C40 -0.8(17) . . . . ?
C39 C40 C41 C42 0.1(17) . . . . ?
C35 C36 C37 C32 0.3(19) . . . . ?
C11 C15 C1 O16 74.1(9) . . . . ?
C11 C15 C1 C2 -45.4(11) . . . . ?
C11 C15 C14 O19 -122.9(8) . . . . ?
C11 C15 C14 C13 -5.0(9) . . . . ?
C11 C4 C5 C6 144.3(10) . . . . ?
C11 C4 C5 C7 74.3(12) . . . . ?
C11 C10 C9 C31 -144.9(10) . . . . ?
C11 C10 C9 C8 93.0(11) . . . . ?
C11 C12 C13 C14 -0.5(13) . . . . ?
C11 C12 C13 C30 -178.2(10) . . . . ?
C4 C3 C2 C1 4.3(14) . . . . ?
C4 C3 C2 C22 -179.2(10) . . . . ?
C4 C11 C10 O26 132.2(10) . . . . ?
C4 C11 C10 C9 -42.0(12) . . . . ?
C4 C11 C12 C13 119.7(10) . . . . ?
C4 C5 C6 C28 3.3(17) . . . . ?
C4 C5 C6 C7 -104.9(12) . . . . ?
C4 C5 C6 C29 147.9(11) . . . . ?
C4 C5 C7 C6 112.6(11) . . . . ?
C4 C5 C7 C8 2.4(17) . . . . ?
C10 C11 C4 C3 171.9(8) . . . . ?
C10 C11 C4 C5 -58.5(11) . . . . ?
C10 C11 C12 C13 -121.3(10) . . . . ?
C10 C9 C8 C7 -28.0(13) . . . . ?
C1 O16 C17 O18 -10.0(15) . . . . ?
C1 O16 C17 C32 165.9(9) . . . . ?
C1 C15 C11 C4 -1.9(11) . . . . ?
C1 C15 C11 C10 -122.1(9) . . . . ?
C1 C15 C11 C12 120.9(8) . . . . ?
C1 C15 C14 O19 118.2(9) . . . . ?
C1 C15 C14 C13 -123.9(9) . . . . ?
C1 C2 C22 O23 70.2(12) . . . . ?
C12 C11 C4 C3 -67.6(11) . . . . ?
C12 C11 C4 C5 62.0(11) . . . . ?
C12 C11 C10 O26 9.0(14) . . . . ?
C12 C11 C10 C9 -165.2(10) . . . . ?
C40 C39 C44 C43 -0.4(16) . . . . ?
C40 C39 C24 O23 -170.5(10) . . . . ?
C40 C39 C24 O25 9.4(17) . . . . ?
C41 C42 C43 C44 0.8(16) . . . . ?
C5 C6 C7 C8 114.4(13) . . . . ?
C5 C7 C8 C9 -31.5(17) . . . . ?
C14 O19 C20 O21 -4.7(15) . . . . ?
C14 O19 C20 C46 178.3(8) . . . . ?
C14 C15 C11 C4 -118.2(8) . . . . ?
C14 C15 C11 C10 121.5(9) . . . . ?
C14 C15 C11 C12 4.5(9) . . . . ?
C14 C15 C1 O16 -171.3(7) . . . . ?
C14 C15 C1 C2 69.3(11) . . . . ?
C6 C5 C7 C8 -110.3(13) . . . . ?
C6 C7 C8 C9 -104.7(14) . . . . ?
C2 C3 C4 C11 -52.9(13) . . . . ?
C2 C3 C4 C5 -179.3(10) . . . . ?
C44 C39 C40 C41 0.5(17) . . . . ?
C44 C39 C24 O23 8.3(14) . . . . ?
C44 C39 C24 O25 -171.7(11) . . . . ?
C24 O23 C22 C2 99.2(10) . . . . ?
C24 C39 C40 C41 179.4(11) . . . . ?
C24 C39 C44 C43 -179.3(10) . . . . ?
C28 C6 C7 C5 -111.5(12) . . . . ?
C28 C6 C7 C8 2.9(18) . . . . ?
C47 C46 C20 O19 -177.1(10) . . . . ?
C47 C46 C20 O21 5.7(17) . . . . ?
C47 C46 C51 C50 2.6(18) . . . . ?
C47 C48 C49 Br52 179.5(9) . . . . ?
C47 C48 C49 C50 -2.1(19) . . . . ?
C51 C46 C20 O19 0.7(15) . . . . ?
C51 C46 C20 O21 -176.4(11) . . . . ?
C51 C46 C47 C48 -3.2(17) . . . . ?
C51 C50 C49 Br52 179.9(10) . . . . ?
C51 C50 C49 C48 2(2) . . . . ?
C31 C9 C8 C7 -151.8(11) . . . . ?
C49 C50 C51 C46 -1.7(19) . . . . ?
C22 O23 C24 O25 0.1(15) . . . . ?
C22 O23 C24 C39 -179.9(8) . . . . ?
C7 C5 C6 C28 108.3(13) . . . . ?
C7 C5 C6 C29 -107.1(12) . . . . ?
C29 C6 C7 C5 107.4(12) . . . . ?
C29 C6 C7 C8 -138.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.752
_oxdiff_exptl_absorpt_empirical_full_min 0.538
