# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_linzenggang-lws_1128_auto
_database_code_depnum_ccdc_archive 'CCDC 2336502'
loop_
_audit_author_name
_audit_author_address
rac-NDBD-Ph
;Lanzhou University
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Br2 N2 O4'
_chemical_formula_sum            'C48 H34 Br2 N2 O4'
_chemical_formula_weight         862.59
_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'
N N 0.0311 0.0180 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1612(2)
_cell_length_b                   10.2907(2)
_cell_length_c                   36.8655(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.834(2)
_cell_angle_gamma                90
_cell_volume                     4580.84(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30694
_cell_measurement_temperature    149.98(14)
_cell_measurement_theta_max      75.8580
_cell_measurement_theta_min      2.4020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            58796
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.365
_diffrn_reflns_theta_min         3.989
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  56.00   0.25    0.15    --   46.54-107.00  -7.00  196
  2  ω     41.00  72.00   0.25    0.30    --  104.27-107.00  -7.00  124
  3  ω     58.00 107.00   0.25    0.30    --  104.27-105.00  67.54  196
  4  ω     73.00 104.00   0.25    0.30    --  104.27 -94.00 120.00  124
  5  ω     32.00  82.00   0.25    0.30    --  104.27 -94.00 150.00  200
  6  ω     61.00 105.00   0.25    0.30    --  104.27-125.00 150.00  176
  7  ω     32.00 103.00   0.25    0.30    --  104.27 -94.00 -60.00  284
  8  ω     39.00  96.00   0.25    0.30    --  104.27 -94.00 -90.00  228
  9  ω     40.00  80.00   0.25    0.30    --  104.27 -94.00-120.00  160
 10  ω     -9.00  22.00   0.25    0.15    --   46.54 -19.00   0.00  124
 11  ω     36.00  73.00   0.25    0.30    --  104.27 -61.00-180.00  148
 12  ω     35.00 107.00   0.25    0.30    --  104.27 -77.00   0.00  288
 13  ω     34.00  69.00   0.25    0.30    --  104.27 -61.00 -60.00  140
 14  ω     44.00  71.00   0.25    0.30    --  104.27 -61.00 -90.00  108
 15  ω     32.00  58.00   0.25    0.30    --  104.27 -61.00 -30.00  104
 16  ω     34.00  69.00   0.25    0.30    --  104.27 -61.00  60.00  140
 17  ω     35.00 104.00   0.25    0.30    --  104.27 -77.00 150.00  276
 18  ω    100.00 126.00   0.25    0.30    --  104.27 107.00  91.00  104
 19  ω     32.00 118.00   0.25    0.15    --   46.54  57.00 120.00  344
 20  ω     97.00 174.00   0.25    0.30    --  104.27  45.00 120.00  308
 21  ω    121.00 155.00   0.25    0.30    --  104.27  30.00  90.00  136
 22  ω     92.00 165.00   0.25    0.30    --  104.27  45.00  60.00  292
 23  ω     34.00 176.00   0.25    0.30    --  104.27   0.00 -90.00  568
 24  ω    -61.00  26.00   0.25    0.15    --  -46.54  57.00  30.00  348
 25  ω    -23.00  24.00   0.25    0.15    --  -46.54  19.00  90.00  188
 26  ω    -24.00  22.00   0.25    0.15    --  -46.54  19.00   0.00  184
 27  ω    -39.00   2.00   0.25    0.15    --  -46.54  37.00 -30.00  164
 28  ω    -23.00  29.00   0.25    0.15    --  -46.54  19.00 -90.00  208
 29  ω    -63.00 -29.00   0.25    0.30    -- -102.00  61.00-150.00  136
 30  ω    -72.00 -46.00   0.25    0.30    -- -102.00 125.00-180.00  104
 31  ω   -111.00 -84.00   0.25    0.30    -- -102.00 125.00-180.00  108
 32  ω    -81.00  -8.00   0.25    0.15    --  -46.54 107.00  91.00  292
 33  ω   -104.00 -78.00   0.25    0.30    -- -102.00 107.00  91.00  104
 34  ω   -108.00 -59.00   0.25    0.30    -- -102.00 111.00   1.44  196
 35  ω   -112.00 -74.00   0.25    0.30    -- -102.00 125.00-150.00  152
 36  ω    -69.00 -40.00   0.25    0.30    -- -102.00 125.00-150.00  116
 37  ω   -169.00 -89.00   0.25    0.30    -- -102.00 -45.00  60.00  320
 38  ω   -174.00-101.00   0.25    0.30    -- -102.00 -45.00  30.00  292
 39  ω   -130.00 -96.00   0.25    0.30    -- -102.00-107.00  -7.00  136
 40  ω   -165.00-136.00   0.25    0.30    -- -102.00-107.00  -7.00  116
;
_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      0.0962907000
_diffrn_orient_matrix_UB_12      -0.0229862000
_diffrn_orient_matrix_UB_13      0.0304272000
_diffrn_orient_matrix_UB_21      -0.0836791000
_diffrn_orient_matrix_UB_22      -0.0287595000
_diffrn_orient_matrix_UB_23      0.0272177000
_diffrn_orient_matrix_UB_31      0.0013264000
_diffrn_orient_matrix_UB_32      -0.1451765000
_diffrn_orient_matrix_UB_33      -0.0101682000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7819
_reflns_number_total             9388
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9388
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.093
_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)+(0.1068P)²+4.9985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C27) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2B), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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 0.67856(3) 0.50553(4) 0.16889(2) 0.05103(13) Uani 1 1 d . . . . .
Br2 Br 0.90851(4) 0.06409(5) 0.45149(2) 0.06775(16) Uani 1 1 d . . . . .
O1 O 0.28791(19) 0.5404(2) 0.27617(7) 0.0441(6) Uani 1 1 d . . . . .
H1 H 0.263471 0.599539 0.261693 0.066 Uiso 1 1 calc R U . . .
O2 O 0.5060(3) 0.5179(2) 0.44663(8) 0.0561(7) Uani 1 1 d . . . . .
H2 H 0.486694 0.498016 0.467043 0.084 Uiso 1 1 calc R U . . .
O3 O 0.6410(3) 0.7813(3) 0.40761(8) 0.0673(9) Uani 1 1 d . . . . .
O4 O 0.2989(2) 0.1998(2) 0.27844(7) 0.0497(6) Uani 1 1 d . . . . .
N1 N 0.5731(2) 0.5874(3) 0.38534(8) 0.0374(6) Uani 1 1 d . . . . .
H1A H 0.550(4) 0.522(5) 0.3917(12) 0.053(13) Uiso 1 1 d . . . . .
N2 N 0.3846(2) 0.3610(3) 0.31240(8) 0.0349(5) Uani 1 1 d . . . . .
H2A H 0.383(3) 0.437(4) 0.3146(9) 0.024(8) Uiso 1 1 d . . . . .
C1 C 0.6084(2) 0.4810(3) 0.29146(9) 0.0313(6) Uani 1 1 d . . . . .
C2 C 0.1771(3) 0.3013(5) 0.16625(12) 0.0607(10) Uani 1 1 d . . . . .
H2B H 0.121729 0.252927 0.151722 0.073 Uiso 1 1 calc R U . . .
C3 C 0.5969(3) 0.6774(3) 0.41180(10) 0.0436(7) Uani 1 1 d . . . . .
C4 C 0.5905(2) 0.4777(3) 0.32879(9) 0.0317(6) Uani 1 1 d . . . . .
C5 C 0.4168(5) 0.8039(6) 0.44198(18) 0.0841(15) Uani 1 1 d . U . . .
H5 H 0.410874 0.789999 0.416347 0.101 Uiso 1 1 calc R U . . .
C6 C 0.6309(2) 0.6027(3) 0.27517(8) 0.0328(6) Uani 1 1 d . . . . .
C7 C 0.0412(3) 0.4976(3) 0.25747(12) 0.0489(8) Uani 1 1 d . U . . .
H7 H 0.058547 0.549345 0.237571 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5650(2) 0.3503(3) 0.34548(8) 0.0302(6) Uani 1 1 d . . . . .
C9 C -0.0127(4) 0.3476(5) 0.31524(13) 0.0631(11) Uani 1 1 d . U . . .
H9 H -0.031242 0.295404 0.334871 0.076 Uiso 1 1 calc R U . . .
C10 C 0.6339(3) 0.7164(3) 0.29652(9) 0.0362(6) Uani 1 1 d . . . . .
H10 H 0.648410 0.797506 0.285726 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4356(6) 0.8518(7) 0.51661(19) 0.0978(18) Uani 1 1 d . U . . .
H11 H 0.443879 0.870107 0.542046 0.117 Uiso 1 1 calc R U . . .
C12 C 0.5944(2) 0.5922(3) 0.34881(8) 0.0335(6) Uani 1 1 d . . . . .
C13 C 0.5684(3) 0.6366(3) 0.44991(10) 0.0466(8) Uani 1 1 d . . . . .
C14 C 0.4640(2) 0.2894(3) 0.33505(8) 0.0330(6) Uani 1 1 d . . . . .
C15 C 0.4975(4) 0.7405(4) 0.46521(13) 0.0570(10) Uani 1 1 d . . . . .
C16 C 0.6465(2) 0.2849(3) 0.37016(8) 0.0313(6) Uani 1 1 d . . . . .
C17 C -0.0893(3) 0.4319(5) 0.29760(13) 0.0602(10) Uani 1 1 d . U . . .
H17 H -0.160542 0.439348 0.305543 0.072 Uiso 1 1 calc R U . . .
C18 C 0.6512(3) 0.6066(3) 0.23829(9) 0.0384(7) Uani 1 1 d . . . . .
H18 H 0.667448 0.687121 0.227482 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2673(4) 0.3467(6) 0.15080(13) 0.0734(13) Uani 1 1 d . . . . .
H19 H 0.275385 0.327779 0.126038 0.088 Uiso 1 1 calc R U . . .
C20 C 0.6062(2) 0.3679(3) 0.26892(9) 0.0341(6) Uani 1 1 d . . . . .
H20 H 0.591633 0.285893 0.279141 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3560(6) 0.9071(7) 0.4948(2) 0.1009(19) Uani 1 1 d . U . . .
H21 H 0.304625 0.961276 0.505130 0.121 Uiso 1 1 calc R U . . .
C22 C 0.6231(3) 0.1581(3) 0.38283(8) 0.0323(6) Uani 1 1 d . . . . .
C23 C 0.8789(8) 0.5647(9) 0.5131(2) 0.123(3) Uani 1 1 d . U . . .
H23 H 0.947606 0.547681 0.527418 0.148 Uiso 1 1 calc R U . . .
C24 C 0.6477(3) 0.4956(3) 0.21814(9) 0.0381(7) Uani 1 1 d . . . . .
C25 C 0.1658(3) 0.3247(3) 0.20233(10) 0.0442(7) Uani 1 1 d . . . . .
H25 H 0.103219 0.291870 0.212538 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4416(3) 0.1636(3) 0.34735(9) 0.0367(6) Uani 1 1 d . . . . .
H26 H 0.372364 0.123569 0.339694 0.044 Uiso 1 1 calc R U . . .
C27 C 0.0933(3) 0.3399(4) 0.30378(11) 0.0512(8) Uani 1 1 d . U . . .
H27 H 0.146517 0.282272 0.315923 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2388(2) 0.4195(3) 0.26427(10) 0.0380(7) Uani 1 1 d . . . . .
C29 C 0.3359(3) 0.4438(4) 0.20833(12) 0.0542(9) Uani 1 1 d . . . . .
H29 H 0.390936 0.492742 0.222858 0.065 Uiso 1 1 calc R U . . .
C30 C 0.6244(3) 0.3741(3) 0.23325(9) 0.0361(6) Uani 1 1 d . . . . .
H30 H 0.621464 0.297697 0.218719 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6783(4) 0.6118(4) 0.47306(10) 0.0576(10) Uani 1 1 d . . . . .
C32 C 0.3103(2) 0.3149(3) 0.28565(9) 0.0359(6) Uani 1 1 d . . . . .
C33 C -0.0640(3) 0.5045(4) 0.26899(14) 0.0583(10) Uani 1 1 d . U . . .
H33 H -0.118273 0.560457 0.256693 0.070 Uiso 1 1 calc R U . . .
C34 C 0.5196(3) 0.0997(3) 0.37025(9) 0.0357(6) Uani 1 1 d . . . . .
H34 H 0.504439 0.014175 0.377993 0.043 Uiso 1 1 calc R U . . .
C35 C 0.3468(4) 0.4211(5) 0.17210(13) 0.0696(13) Uani 1 1 d . . . . .
H35 H 0.408176 0.455793 0.161617 0.084 Uiso 1 1 calc R U . . .
C36 C 0.6165(3) 0.7127(3) 0.33215(9) 0.0363(6) Uani 1 1 d . . . . .
H36 H 0.618992 0.790642 0.346030 0.044 Uiso 1 1 calc R U . . .
C37 C 0.7503(4) 0.7148(5) 0.48277(12) 0.0661(11) Uani 1 1 d . U . . .
H37 H 0.729514 0.800777 0.475538 0.079 Uiso 1 1 calc R U . . .
C38 C 0.2454(3) 0.3961(3) 0.22389(10) 0.0407(7) Uani 1 1 d . . . . .
C39 C 0.5079(5) 0.7662(6) 0.50230(14) 0.0751(13) Uani 1 1 d . U . . .
H39 H 0.564899 0.725110 0.518118 0.090 Uiso 1 1 calc R U . . .
C40 C 0.7511(3) 0.3411(3) 0.38258(9) 0.0365(6) Uani 1 1 d . . . . .
H40 H 0.768755 0.424841 0.374100 0.044 Uiso 1 1 calc R U . . .
C41 C 0.7085(6) 0.4866(6) 0.48330(16) 0.0865(16) Uani 1 1 d . U . . .
H41 H 0.659674 0.416158 0.476656 0.104 Uiso 1 1 calc R U . . .
C42 C 0.7028(3) 0.0919(3) 0.40698(8) 0.0382(7) Uani 1 1 d . . . . .
H42 H 0.688557 0.006641 0.415113 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3439(6) 0.8891(8) 0.4570(2) 0.110(2) Uani 1 1 d . U . . .
H43 H 0.287611 0.933492 0.441694 0.132 Uiso 1 1 calc R U . . .
C44 C 0.8263(3) 0.2767(3) 0.40649(10) 0.0443(7) Uani 1 1 d . . . . .
H44 H 0.895365 0.316105 0.414880 0.053 Uiso 1 1 calc R U . . .
C45 C 0.8522(6) 0.6923(7) 0.50290(17) 0.0942(17) Uani 1 1 d . U . . .
H45 H 0.902177 0.761579 0.509529 0.113 Uiso 1 1 calc R U . . .
C46 C 0.1210(2) 0.4142(3) 0.27538(10) 0.0402(7) Uani 1 1 d . . . . .
C47 C 0.8099(8) 0.4645(10) 0.5032(2) 0.131(3) Uani 1 1 d . U . . .
H47 H 0.831478 0.378379 0.510105 0.157 Uiso 1 1 calc R U . . .
C48 C 0.8015(3) 0.1526(3) 0.41858(9) 0.0443(7) 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 C24 1.900(3) . ?
Br2 C48 1.903(3) . ?
O1 C28 1.427(4) . ?
O2 C13 1.435(4) . ?
O3 C3 1.215(4) . ?
O4 C32 1.219(4) . ?
N1 C3 1.351(4) . ?
N1 C12 1.402(4) . ?
N2 C14 1.407(4) . ?
N2 C32 1.342(4) . ?
C1 C4 1.419(4) . ?
C1 C6 1.430(4) . ?
C1 C20 1.428(4) . ?
C2 C19 1.376(6) . ?
C2 C25 1.375(6) . ?
C3 C13 1.545(5) . ?
C4 C8 1.497(4) . ?
C4 C12 1.388(4) . ?
C5 C15 1.386(7) . ?
C5 C43 1.406(9) . ?
C6 C10 1.409(4) . ?
C6 C18 1.411(5) . ?
C7 C33 1.397(6) . ?
C7 C46 1.401(5) . ?
C8 C14 1.391(4) . ?
C8 C16 1.431(4) . ?
C9 C17 1.379(7) . ?
C9 C27 1.405(6) . ?
C10 C36 1.356(5) . ?
C11 C21 1.312(10) . ?
C11 C39 1.392(8) . ?
C12 C36 1.423(4) . ?
C13 C15 1.524(5) . ?
C13 C31 1.519(6) . ?
C14 C26 1.409(4) . ?
C15 C39 1.384(7) . ?
C16 C22 1.426(4) . ?
C16 C40 1.423(4) . ?
C17 C33 1.357(7) . ?
C18 C24 1.360(5) . ?
C19 C35 1.399(7) . ?
C20 C30 1.361(4) . ?
C21 C43 1.398(10) . ?
C22 C34 1.422(4) . ?
C22 C42 1.411(4) . ?
C23 C45 1.393(11) . ?
C23 C47 1.352(12) . ?
C24 C30 1.411(4) . ?
C25 C38 1.388(5) . ?
C26 C34 1.361(5) . ?
C27 C46 1.371(5) . ?
C28 C32 1.539(4) . ?
C28 C38 1.520(5) . ?
C28 C46 1.537(4) . ?
C29 C35 1.378(6) . ?
C29 C38 1.390(5) . ?
C31 C37 1.394(7) . ?
C31 C41 1.380(7) . ?
C37 C45 1.385(8) . ?
C40 C44 1.365(5) . ?
C41 C47 1.378(11) . ?
C42 C48 1.375(5) . ?
C44 C48 1.397(5) . ?

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
C3 N1 C12 128.4(3) . . ?
C32 N2 C14 127.3(3) . . ?
C4 C1 C6 119.2(3) . . ?
C4 C1 C20 123.4(3) . . ?
C20 C1 C6 117.4(3) . . ?
C25 C2 C19 121.2(4) . . ?
O3 C3 N1 124.9(3) . . ?
O3 C3 C13 120.4(3) . . ?
N1 C3 C13 114.7(3) . . ?
C1 C4 C8 118.8(3) . . ?
C12 C4 C1 119.8(3) . . ?
C12 C4 C8 121.4(3) . . ?
C15 C5 C43 118.9(6) . . ?
C10 C6 C1 119.1(3) . . ?
C10 C6 C18 121.3(3) . . ?
C18 C6 C1 119.6(3) . . ?
C33 C7 C46 119.7(4) . . ?
C14 C8 C4 120.0(3) . . ?
C14 C8 C16 119.1(3) . . ?
C16 C8 C4 120.8(3) . . ?
C17 C9 C27 119.1(4) . . ?
C36 C10 C6 121.4(3) . . ?
C21 C11 C39 119.7(6) . . ?
N1 C12 C36 120.7(3) . . ?
C4 C12 N1 118.8(3) . . ?
C4 C12 C36 120.4(3) . . ?
O2 C13 C3 109.2(3) . . ?
O2 C13 C15 108.1(3) . . ?
O2 C13 C31 109.0(3) . . ?
C15 C13 C3 110.1(3) . . ?
C31 C13 C3 106.2(3) . . ?
C31 C13 C15 114.1(3) . . ?
N2 C14 C26 121.8(3) . . ?
C8 C14 N2 116.7(3) . . ?
C8 C14 C26 121.5(3) . . ?
C5 C15 C13 119.5(4) . . ?
C39 C15 C5 119.7(4) . . ?
C39 C15 C13 120.7(4) . . ?
C22 C16 C8 119.3(3) . . ?
C40 C16 C8 122.6(3) . . ?
C40 C16 C22 118.2(3) . . ?
C33 C17 C9 120.6(4) . . ?
C24 C18 C6 120.3(3) . . ?
C2 C19 C35 119.0(4) . . ?
C30 C20 C1 122.0(3) . . ?
C11 C21 C43 122.4(6) . . ?
C34 C22 C16 118.9(3) . . ?
C42 C22 C16 120.0(3) . . ?
C42 C22 C34 121.1(3) . . ?
C47 C23 C45 121.9(8) . . ?
C18 C24 Br1 118.7(2) . . ?
C18 C24 C30 121.5(3) . . ?
C30 C24 Br1 119.8(2) . . ?
C2 C25 C38 120.2(3) . . ?
C34 C26 C14 119.8(3) . . ?
C46 C27 C9 121.1(4) . . ?
O1 C28 C32 105.2(2) . . ?
O1 C28 C38 111.7(3) . . ?
O1 C28 C46 108.6(3) . . ?
C38 C28 C32 107.4(3) . . ?
C38 C28 C46 114.5(3) . . ?
C46 C28 C32 109.0(3) . . ?
C35 C29 C38 120.8(4) . . ?
C20 C30 C24 119.1(3) . . ?
C37 C31 C13 120.1(4) . . ?
C41 C31 C13 119.9(4) . . ?
C41 C31 C37 120.0(5) . . ?
O4 C32 N2 123.5(3) . . ?
O4 C32 C28 121.7(3) . . ?
N2 C32 C28 114.8(3) . . ?
C17 C33 C7 120.6(4) . . ?
C26 C34 C22 121.5(3) . . ?
C29 C35 C19 119.8(4) . . ?
C10 C36 C12 120.1(3) . . ?
C45 C37 C31 120.3(5) . . ?
C25 C38 C28 122.0(3) . . ?
C25 C38 C29 118.9(4) . . ?
C29 C38 C28 119.0(3) . . ?
C15 C39 C11 120.5(6) . . ?
C44 C40 C16 121.1(3) . . ?
C47 C41 C31 119.5(7) . . ?
C48 C42 C22 119.0(3) . . ?
C21 C43 C5 118.6(7) . . ?
C40 C44 C48 119.7(3) . . ?
C37 C45 C23 117.8(7) . . ?
C7 C46 C28 117.9(3) . . ?
C27 C46 C7 118.8(3) . . ?
C27 C46 C28 123.0(3) . . ?
C23 C47 C41 120.4(9) . . ?
C42 C48 Br2 119.1(3) . . ?
C42 C48 C44 122.0(3) . . ?
C44 C48 Br2 118.9(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.107 -0.257 0.399 265.7 85.5 ?
2 -0.107 -0.054 0.601 265.7 82.6 ?
3 -0.393 -0.459 0.899 265.7 84.4 ?
4 0.393 0.378 0.101 265.7 83.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.427
_oxdiff_exptl_absorpt_empirical_full_min 0.625
####################################################################### 
# 
# 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_linzengg_1220_auto
_database_code_depnum_ccdc_archive 'CCDC 2336503'
loop_
_audit_author_name
_audit_author_address
R-NDBD-Ph
;Lanzhou University
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Br2 N2 O4, 3(C H4 O)'
_chemical_formula_sum            'C51 H42 Br2 N2 O7'
_chemical_formula_weight         954.68
_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'
N N 0.0311 0.0180 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   36.1548(8)
_cell_length_b                   10.7003(2)
_cell_length_c                   12.0413(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.414(2)
_cell_angle_gamma                90
_cell_volume                     4619.44(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15837
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.6220
_cell_measurement_theta_min      2.4730
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.707
_exptl_absorpt_coefficient_mu    2.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25307
_diffrn_reflns_point_group_measured_fraction_full 0.809
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.379
_diffrn_reflns_theta_min         2.465
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -75.00   0.50    1.24    --  -45.27 149.00 -48.00   52
  2  ω   -119.00 -66.00   0.50    1.24    --  -45.27-149.00 -94.00  106
  3  ω    -76.00 -50.00   0.50    1.24    --  -45.27 122.00 149.00   52
  4  ω     39.00  93.00   0.50    1.24    --   45.27-122.00  68.00  108
  5  ω     60.00 119.00   0.50    1.24    --   45.27 149.00 -48.00  118
  6  ω   -152.00-127.00   0.50    4.50    -- -100.00-122.00  68.00   50
  7  ω   -122.00 -70.00   0.50    4.50    -- -100.00-149.00 -94.00  104
  8  ω   -164.00-139.00   0.50    4.50    -- -100.00-149.00 -94.00   50
  9  ω   -110.00 -29.00   0.50    4.50    -- -100.00 122.00 149.00  162
 10  ω   -106.00 -81.00   0.50    4.50    -- -100.00 149.00 -48.00   50
 11  ω    134.00 161.00   0.50    4.50    --  109.64 149.00 -48.00   54
 12  ω     82.00 114.00   0.50    4.50    --  109.64 149.00 -48.00   64
 13  ω     78.00 172.00   0.50    4.50    --  109.64 122.00 149.00  188
 14  ω     77.00 110.00   0.50    4.50    --  109.64-122.00  68.00   66
 15  ω    -29.00  21.00   0.50    1.24    --  -45.27  19.00  60.00  100
 16  ω    -29.00  22.00   0.50    1.24    --  -45.27  19.00 120.00  102
 17  ω    -27.00  34.00   0.50    1.24    --  -45.27  19.00 -30.00  122
 18  ω     70.00 110.00   0.50    1.24    --   45.27-149.00 -94.00   80
 19  ω    -33.00  22.00   0.50    1.24    --   45.27 -19.00 120.00  110
 20  ω    -26.00  -1.00   0.50    1.24    --   45.27 -37.00 -60.00   50
 21  ω    -32.00  24.00   0.50    1.24    --   45.27 -19.00  60.00  112
 22  ω    -19.00  23.00   0.50    1.24    --   45.27 -19.00 150.00   84
 23  ω    -53.00 -25.00   0.50    4.50    -- -100.00  45.00-150.00   56
 24  ω    -85.00 -26.00   0.50    4.50    -- -100.00  77.00 -30.00  118
 25  ω   -175.00-139.00   0.50    4.50    -- -100.00 -30.00 120.00   72
 26  ω   -175.00 -72.00   0.50    4.50    -- -100.00 -15.00 -90.00  206
 27  ω   -106.00 -77.00   0.50    4.50    -- -100.00 107.00  92.15   58
 28  ω    -54.00 -25.00   0.50    4.50    -- -100.00  45.00 120.00   58
 29  ω   -176.00-139.00   0.50    4.50    -- -100.00 -30.00 -30.00   74
 30  ω   -120.00 -29.00   0.50    4.50    -- -100.00 136.00  14.58  182
 31  ω    -54.00 -26.00   0.50    4.50    -- -100.00  45.00 -90.00   56
 32  ω   -132.00-107.00   0.50    4.50    -- -100.00 154.00-146.75   50
 33  ω   -154.00 -91.00   0.50    4.50    -- -100.00 -94.00  90.00  126
 34  ω    -59.00 -30.00   0.50    4.50    -- -100.00 125.00  60.00   58
 35  ω   -111.00 -85.00   0.50    4.50    -- -100.00 125.00  60.00   52
 36  ω   -112.00 -30.00   0.50    4.50    -- -100.00 125.00-180.00  164
 37  ω   -160.00 -82.00   0.50    4.50    -- -100.00-125.00-150.00  156
 38  ω   -136.00 -80.00   0.50    4.50    -- -100.00 -30.00 120.00  112
 39  ω    -81.00 -55.00   0.50    4.50    -- -100.00 154.00-146.75   52
 40  ω     51.00  90.00   0.50    4.50    --  109.64 -77.00  90.00   78
 41  ω     96.00 121.00   0.50    4.50    --  109.64  30.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0137464500
_diffrn_orient_matrix_UB_12      0.0697309500
_diffrn_orient_matrix_UB_13      0.0989098000
_diffrn_orient_matrix_UB_21      0.0405100000
_diffrn_orient_matrix_UB_22      0.0359919000
_diffrn_orient_matrix_UB_23      0.0439671000
_diffrn_orient_matrix_UB_31      -0.0041664500
_diffrn_orient_matrix_UB_32      0.1206581500
_diffrn_orient_matrix_UB_33      -0.0702094000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.520
_reflns_Friedel_fraction_full    0.601
_reflns_Friedel_fraction_max     0.544
_reflns_number_gt                6438
_reflns_number_total             7289
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 1918 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.069(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²+1.1996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O2(0.8) H2A(0.8) H45A(0.8) H45B(0.8) H45C(0.8) H45D(0.2) H45E(0.2)
 H45F(0.2) O8(0.2) H8(0.2)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1A), N2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C46(H46), C48(H48), C49(H49), C50(H50),
  C51(H51)
3.b Tetrahedral OH refined with riding coordinates:
 O2(H2A), O8(H8)
3.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C45(H45D,H45E,H45F), C47(H47A,H47B,H47C), C43(H43A,H43B,
 H43C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O7(H7), O3(H3A), O5(H5A)
;
_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 0.45108(3) 0.05721(8) 1.14705(8) 0.0969(4) Uani 1 1 d . . . . .
Br2 Br 0.16652(2) 0.50188(7) 0.91907(5) 0.05533(19) Uani 1 1 d . . . . .
O1 O 0.27958(10) 0.5717(3) 0.5318(3) 0.0351(7) Uani 1 1 d . . . . .
H1 H 0.267633 0.632022 0.500171 0.053 Uiso 1 1 calc R U . . .
O4 O 0.27113(11) 0.2463(3) 0.5623(3) 0.0381(8) Uani 1 1 d . . . . .
O6 O 0.38218(11) 0.5561(5) 0.6509(3) 0.0524(10) Uani 1 1 d . . . . .
O7 O 0.45944(14) 0.6495(6) 0.8516(5) 0.0776(17) Uani 1 1 d . . . . .
H7 H 0.470930 0.589045 0.884535 0.116 Uiso 1 1 calc R U . . .
N1 N 0.31540(12) 0.3890(4) 0.6234(3) 0.0339(8) Uani 1 1 d . . . . .
H1A H 0.323547 0.464988 0.612627 0.041 Uiso 1 1 calc R U . . .
N2 N 0.38898(14) 0.5971(4) 0.8365(4) 0.0468(11) Uani 1 1 d . . . . .
H2 H 0.405375 0.607865 0.896389 0.056 Uiso 1 1 calc R U . . .
C1 C 0.29153(14) 0.4867(5) 0.8521(3) 0.0340(10) Uani 1 1 d . . . . .
C2 C 0.46419(16) 0.4957(7) 0.7071(5) 0.0544(13) Uani 1 1 d . . . . .
C3 C 0.4503(3) 0.3785(8) 0.7189(13) 0.106(4) Uani 1 1 d . . . . .
H3 H 0.426560 0.368892 0.743844 0.127 Uiso 1 1 calc R U . . .
C4 C 0.28338(14) 0.3532(4) 0.5627(3) 0.0322(9) Uani 1 1 d . . . . .
C5 C 0.5036(3) 0.2856(8) 0.6571(8) 0.079(2) Uani 1 1 d . . . . .
H5 H 0.516319 0.213442 0.636236 0.095 Uiso 1 1 calc R U . . .
C6 C 0.26321(15) 0.4573(4) 0.4898(4) 0.0332(10) Uani 1 1 d . . . . .
C7 C 0.40189(16) 0.5857(5) 0.7376(5) 0.0476(13) Uani 1 1 d . . . . .
C8 C 0.27528(16) 0.6020(5) 0.8796(4) 0.0372(11) Uani 1 1 d . . . . .
C9 C 0.4582(5) 0.9386(12) 0.630(2) 0.177(12) Uani 1 1 d . . . . .
H9 H 0.462169 1.020197 0.660103 0.212 Uiso 1 1 calc R U . . .
C10 C 0.33029(14) 0.4848(5) 0.8381(4) 0.0374(10) Uani 1 1 d . . . . .
C11 C 0.4554(3) 0.8424(9) 0.6993(16) 0.129(6) Uani 1 1 d . . . . .
H11 H 0.458669 0.857307 0.777737 0.155 Uiso 1 1 calc R U . . .
C12 C 0.34815(16) 0.1913(5) 0.6767(4) 0.0414(11) Uani 1 1 d . . . . .
H12 H 0.339744 0.157268 0.605036 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2512(2) 0.5178(6) 0.2862(4) 0.0540(14) Uani 1 1 d . . . . .
H13 H 0.231529 0.569394 0.304668 0.065 Uiso 1 1 calc R U . . .
C14 C 0.37086(15) 0.2918(5) 0.8899(4) 0.0368(10) Uani 1 1 d . . . . .
C15 C 0.44796(19) 0.7220(6) 0.6610(9) 0.074(3) Uani 1 1 d . . . . .
C16 C 0.34692(15) 0.3627(5) 0.8099(4) 0.0331(10) Uani 1 1 d . . . . .
C17 C 0.2603(2) 0.5170(6) 0.1783(4) 0.066(2) Uani 1 1 d . . . . .
H17 H 0.246987 0.569176 0.123149 0.079 Uiso 1 1 calc R U . . .
C18 C 0.26860(17) 0.3786(5) 0.8411(4) 0.0390(11) Uani 1 1 d . . . . .
H18 H 0.279002 0.301300 0.821690 0.047 Uiso 1 1 calc R U . . .
C19 C 0.49874(19) 0.5050(8) 0.6734(6) 0.0624(15) Uani 1 1 d . . . . .
H19 H 0.509417 0.585304 0.666494 0.075 Uiso 1 1 calc R U . . .
C20 C 0.21693(15) 0.4971(6) 0.8886(4) 0.0419(11) Uani 1 1 d . . . . .
C21 C 0.4469(2) 0.8063(9) 0.4750(13) 0.107(4) Uani 1 1 d . . . . .
H21 H 0.443624 0.796043 0.396025 0.128 Uiso 1 1 calc R U . . .
C22 C 0.40750(17) 0.1024(5) 0.9390(5) 0.0473(12) Uani 1 1 d . . . . .
H22 H 0.416344 0.022588 0.920122 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1602(2) 0.3651(8) 0.4574(9) 0.081(3) Uani 1 1 d . . . . .
H23 H 0.143459 0.310663 0.413315 0.097 Uiso 1 1 calc R U . . .
C24 C 0.33710(15) 0.3127(5) 0.7039(4) 0.0359(10) Uani 1 1 d . . . . .
C25 C 0.4699(3) 0.2750(9) 0.6954(15) 0.125(5) Uani 1 1 d . . . . .
H25 H 0.459865 0.194389 0.705834 0.150 Uiso 1 1 calc R U . . .
C26 C 0.22203(16) 0.4504(5) 0.5036(4) 0.0403(11) Uani 1 1 d . . . . .
C27 C 0.17177(18) 0.5127(8) 0.6045(5) 0.0626(18) Uani 1 1 d . . . . .
H27 H 0.163188 0.560914 0.662265 0.075 Uiso 1 1 calc R U . . .
C28 C 0.20844(16) 0.5199(6) 0.5869(4) 0.0454(12) Uani 1 1 d . . . . .
H28 H 0.224892 0.573475 0.632682 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2884(2) 0.4420(6) 0.1497(4) 0.065(2) Uani 1 1 d . . . . .
H29 H 0.294716 0.443718 0.075512 0.078 Uiso 1 1 calc R U . . .
C30 C 0.37074(16) 0.1226(5) 0.7524(5) 0.0415(11) Uani 1 1 d . . . . .
H30 H 0.378165 0.041083 0.733327 0.050 Uiso 1 1 calc R U . . .
C31 C 0.44427(18) 0.6125(6) 0.7407(6) 0.0554(16) Uani 1 1 d . . . . .
C32 C 0.35041(16) 0.5929(5) 0.8515(4) 0.0409(11) Uani 1 1 d . . . . .
C33 C 0.19795(18) 0.3709(6) 0.4371(5) 0.0518(14) Uani 1 1 d . . . . .
H33 H 0.206574 0.321925 0.379824 0.062 Uiso 1 1 calc R U . . .
C34 C 0.41782(18) 0.1519(6) 1.0422(5) 0.0506(14) Uani 1 1 d . . . . .
C35 C 0.1472(2) 0.4358(9) 0.5386(8) 0.074(2) Uani 1 1 d . . . . .
H35 H 0.121691 0.432220 0.549677 0.089 Uiso 1 1 calc R U . . .
C36 C 0.40595(19) 0.2679(6) 1.0747(5) 0.0509(14) Uani 1 1 d . . . . .
H36 H 0.414019 0.298942 1.147709 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3074(2) 0.3643(7) 0.2284(5) 0.0585(17) Uani 1 1 d . . . . .
H37 H 0.326310 0.310478 0.208429 0.070 Uiso 1 1 calc R U . . .
C38 C 0.23196(17) 0.3829(5) 0.8575(4) 0.0402(11) Uani 1 1 d . . . . .
H38 H 0.216858 0.310097 0.848153 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4430(2) 0.7057(7) 0.5446(9) 0.076(2) Uani 1 1 d . . . . .
H39 H 0.436974 0.625566 0.513510 0.091 Uiso 1 1 calc R U . . .
C40 C 0.27095(17) 0.4427(5) 0.3680(4) 0.0401(11) Uani 1 1 d . . . . .
C41 C 0.5185(2) 0.4001(8) 0.6492(7) 0.069(2) Uani 1 1 d . . . . .
H41 H 0.542637 0.408695 0.626996 0.082 Uiso 1 1 calc R U . . .
C42 C 0.23734(17) 0.6035(5) 0.8983(4) 0.0409(12) Uani 1 1 d . . . . .
H42 H 0.226203 0.679480 0.917762 0.049 Uiso 1 1 calc R U . . .
C44 C 0.38321(15) 0.1722(5) 0.8594(4) 0.0374(10) Uani 1 1 d . . . . .
C46 C 0.33407(18) 0.7077(5) 0.8772(5) 0.0470(13) Uani 1 1 d . . . . .
H46 H 0.348588 0.781947 0.883855 0.056 Uiso 1 1 calc R U . . .
C48 C 0.38264(16) 0.3368(5) 1.0009(4) 0.0409(11) Uani 1 1 d . . . . .
H48 H 0.374075 0.415707 1.023264 0.049 Uiso 1 1 calc R U . . .
C49 C 0.4556(4) 0.9237(13) 0.523(3) 0.169(11) Uani 1 1 d . . . . .
H49 H 0.459716 0.992595 0.476205 0.203 Uiso 1 1 calc R U . . .
C50 C 0.29745(17) 0.7111(5) 0.8924(4) 0.0445(12) Uani 1 1 d . . . . .
H50 H 0.286645 0.787742 0.911722 0.053 Uiso 1 1 calc R U . . .
C51 C 0.29854(18) 0.3652(5) 0.3383(4) 0.0449(13) Uani 1 1 d . . . . .
H51 H 0.311674 0.311850 0.392918 0.054 Uiso 1 1 calc R U . . .
O2 O 0.4251(3) 0.6128(7) 1.0790(7) 0.0681(19) Uani 0.8 1 d . . P A 1
H2A H 0.430331 0.568044 1.136167 0.102 Uiso 0.8 1 calc R U P A 1
C45 C 0.4381(3) 0.7344(10) 1.1020(8) 0.098(3) Uani 1 1 d . . . . .
H45A H 0.449143 0.766857 1.037525 0.147 Uiso 0.8 1 calc R U P A 1
H45B H 0.457087 0.733499 1.167982 0.147 Uiso 0.8 1 calc R U P A 1
H45C H 0.417335 0.788090 1.116513 0.147 Uiso 0.8 1 calc R U P A 1
H45D H 0.461500 0.686883 1.112765 0.147 Uiso 0.2 1 calc R U P A 2
H45E H 0.434416 0.775997 1.172195 0.147 Uiso 0.2 1 calc R U P A 2
H45F H 0.439383 0.797325 1.043408 0.147 Uiso 0.2 1 calc R U P A 2
O3 O 0.3855(2) 0.5734(7) 0.2553(7) 0.099(2) Uani 1 1 d . . . . .
H3A H 0.401654 0.602962 0.218551 0.148 Uiso 1 1 calc R U . . .
C47 C 0.3578(3) 0.6640(11) 0.2647(13) 0.113(4) Uani 1 1 d . . . . .
H47A H 0.345855 0.687210 0.189853 0.169 Uiso 1 1 calc R U . . .
H47B H 0.369236 0.738128 0.302690 0.169 Uiso 1 1 calc R U . . .
H47C H 0.339028 0.629740 0.308212 0.169 Uiso 1 1 calc R U . . .
O5 O 0.3942(2) 0.4358(7) 0.4477(5) 0.0889(18) Uani 1 1 d . . . . .
H5A H 0.395544 0.459714 0.381923 0.133 Uiso 1 1 calc R U . . .
C43 C 0.3961(3) 0.3038(10) 0.4525(9) 0.094(3) Uani 1 1 d . . . . .
H43A H 0.389114 0.269275 0.377356 0.142 Uiso 1 1 calc R U . . .
H43B H 0.379022 0.272557 0.502876 0.142 Uiso 1 1 calc R U . . .
H43C H 0.421674 0.278214 0.480534 0.142 Uiso 1 1 calc R U . . .
O8 O 0.4096(9) 0.657(5) 1.071(4) 0.097(15) Uani 0.2 1 d . . P A 2
H8 H 0.412897 0.589841 1.107875 0.146 Uiso 0.2 1 calc R U P A 2


_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 C34 1.917(6) . ?
Br2 C20 1.906(5) . ?
O1 H1 0.8400 . ?
O1 C6 1.424(6) . ?
O4 C4 1.226(6) . ?
O6 C7 1.227(7) . ?
O7 H7 0.8400 . ?
O7 C31 1.433(9) . ?
N1 H1A 0.8800 . ?
N1 C4 1.343(7) . ?
N1 C24 1.424(6) . ?
N2 H2 0.8800 . ?
N2 C7 1.340(8) . ?
N2 C32 1.430(8) . ?
C1 C8 1.424(7) . ?
C1 C10 1.433(7) . ?
C1 C18 1.419(8) . ?
C2 C3 1.366(12) . ?
C2 C19 1.366(9) . ?
C2 C31 1.523(8) . ?
C3 H3 0.9500 . ?
C3 C25 1.364(12) . ?
C4 C6 1.542(6) . ?
C5 H5 0.9500 . ?
C5 C25 1.362(14) . ?
C5 C41 1.347(13) . ?
C6 C26 1.521(8) . ?
C6 C40 1.536(6) . ?
C7 C31 1.555(9) . ?
C8 C42 1.419(8) . ?
C8 C50 1.414(8) . ?
C9 H9 0.9500 . ?
C9 C11 1.34(3) . ?
C9 C49 1.29(3) . ?
C10 C16 1.497(7) . ?
C10 C32 1.365(8) . ?
C11 H11 0.9500 . ?
C11 C15 1.382(11) . ?
C12 H12 0.9500 . ?
C12 C24 1.410(7) . ?
C12 C30 1.358(8) . ?
C13 H13 0.9500 . ?
C13 C17 1.381(7) . ?
C13 C40 1.394(8) . ?
C14 C16 1.428(7) . ?
C14 C44 1.419(7) . ?
C14 C48 1.433(7) . ?
C15 C31 1.532(12) . ?
C15 C39 1.400(14) . ?
C16 C24 1.386(6) . ?
C17 H17 0.9500 . ?
C17 C29 1.372(12) . ?
C18 H18 0.9500 . ?
C18 C38 1.366(8) . ?
C19 H19 0.9500 . ?
C19 C41 1.382(10) . ?
C20 C38 1.407(8) . ?
C20 C42 1.354(9) . ?
C21 H21 0.9500 . ?
C21 C39 1.382(12) . ?
C21 C49 1.40(2) . ?
C22 H22 0.9500 . ?
C22 C34 1.358(8) . ?
C22 C44 1.424(7) . ?
C23 H23 0.9500 . ?
C23 C33 1.420(11) . ?
C23 C35 1.366(15) . ?
C25 H25 0.9500 . ?
C26 C28 1.388(8) . ?
C26 C33 1.394(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(8) . ?
C27 C35 1.383(13) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C37 1.376(11) . ?
C30 H30 0.9500 . ?
C30 C44 1.412(7) . ?
C32 C46 1.414(8) . ?
C33 H33 0.9500 . ?
C34 C36 1.386(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C48 1.360(8) . ?
C37 H37 0.9500 . ?
C37 C51 1.400(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C51 1.379(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C46 H46 0.9500 . ?
C46 C50 1.360(9) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
O2 H2A 0.8400 . ?
O2 C45 1.400(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
C45 H45F 0.9800 . ?
C45 O8 1.34(4) . ?
O3 H3A 0.8400 . ?
O3 C47 1.409(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O5 H5A 0.8400 . ?
O5 C43 1.415(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O8 H8 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 H1 109.5 . . ?
C31 O7 H7 109.5 . . ?
C4 N1 H1A 117.7 . . ?
C4 N1 C24 124.6(4) . . ?
C24 N1 H1A 117.7 . . ?
C7 N2 H2 117.7 . . ?
C7 N2 C32 124.5(5) . . ?
C32 N2 H2 117.7 . . ?
C8 C1 C10 118.6(5) . . ?
C18 C1 C8 118.3(5) . . ?
C18 C1 C10 123.1(4) . . ?
C3 C2 C31 122.2(6) . . ?
C19 C2 C3 117.5(7) . . ?
C19 C2 C31 120.1(7) . . ?
C2 C3 H3 119.5 . . ?
C25 C3 C2 121.1(9) . . ?
C25 C3 H3 119.5 . . ?
O4 C4 N1 123.6(5) . . ?
O4 C4 C6 121.9(4) . . ?
N1 C4 C6 114.5(4) . . ?
C25 C5 H5 120.5 . . ?
C41 C5 H5 120.5 . . ?
C41 C5 C25 118.9(7) . . ?
O1 C6 C4 105.9(4) . . ?
O1 C6 C26 111.8(4) . . ?
O1 C6 C40 108.0(4) . . ?
C26 C6 C4 107.5(4) . . ?
C26 C6 C40 113.6(4) . . ?
C40 C6 C4 109.8(4) . . ?
O6 C7 N2 123.3(5) . . ?
O6 C7 C31 122.0(6) . . ?
N2 C7 C31 114.6(5) . . ?
C42 C8 C1 118.9(5) . . ?
C50 C8 C1 119.7(5) . . ?
C50 C8 C42 121.3(5) . . ?
C11 C9 H9 119.1 . . ?
C49 C9 H9 119.1 . . ?
C49 C9 C11 121.8(16) . . ?
C1 C10 C16 117.8(5) . . ?
C32 C10 C1 119.3(5) . . ?
C32 C10 C16 122.9(5) . . ?
C9 C11 H11 118.8 . . ?
C9 C11 C15 122.3(18) . . ?
C15 C11 H11 118.8 . . ?
C24 C12 H12 119.8 . . ?
C30 C12 H12 119.8 . . ?
C30 C12 C24 120.4(5) . . ?
C17 C13 H13 120.0 . . ?
C17 C13 C40 119.9(6) . . ?
C40 C13 H13 120.0 . . ?
C16 C14 C48 122.2(4) . . ?
C44 C14 C16 119.2(4) . . ?
C44 C14 C48 118.6(5) . . ?
C11 C15 C31 122.2(11) . . ?
C11 C15 C39 116.4(11) . . ?
C39 C15 C31 121.4(6) . . ?
C14 C16 C10 122.5(4) . . ?
C24 C16 C10 118.9(4) . . ?
C24 C16 C14 118.5(4) . . ?
C13 C17 H17 119.5 . . ?
C29 C17 C13 120.9(6) . . ?
C29 C17 H17 119.5 . . ?
C1 C18 H18 119.2 . . ?
C38 C18 C1 121.6(5) . . ?
C38 C18 H18 119.2 . . ?
C2 C19 H19 119.3 . . ?
C2 C19 C41 121.4(8) . . ?
C41 C19 H19 119.3 . . ?
C38 C20 Br2 119.1(5) . . ?
C42 C20 Br2 119.0(4) . . ?
C42 C20 C38 121.9(5) . . ?
C39 C21 H21 120.5 . . ?
C39 C21 C49 119.0(16) . . ?
C49 C21 H21 120.5 . . ?
C34 C22 H22 120.5 . . ?
C34 C22 C44 119.0(5) . . ?
C44 C22 H22 120.5 . . ?
C33 C23 H23 119.2 . . ?
C35 C23 H23 119.2 . . ?
C35 C23 C33 121.7(8) . . ?
C12 C24 N1 121.2(4) . . ?
C16 C24 N1 117.3(4) . . ?
C16 C24 C12 121.5(5) . . ?
C3 C25 H25 119.5 . . ?
C5 C25 C3 120.9(10) . . ?
C5 C25 H25 119.5 . . ?
C28 C26 C6 119.7(5) . . ?
C28 C26 C33 119.3(6) . . ?
C33 C26 C6 121.0(5) . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C35 120.4(7) . . ?
C35 C27 H27 119.8 . . ?
C26 C28 H28 119.3 . . ?
C27 C28 C26 121.4(6) . . ?
C27 C28 H28 119.3 . . ?
C17 C29 H29 120.0 . . ?
C17 C29 C37 119.9(5) . . ?
C37 C29 H29 120.0 . . ?
C12 C30 H30 119.9 . . ?
C12 C30 C44 120.2(5) . . ?
C44 C30 H30 119.9 . . ?
O7 C31 C2 109.7(6) . . ?
O7 C31 C7 109.3(6) . . ?
O7 C31 C15 108.6(6) . . ?
C2 C31 C7 109.9(5) . . ?
C2 C31 C15 112.2(6) . . ?
C15 C31 C7 106.9(5) . . ?
C10 C32 N2 121.7(5) . . ?
C10 C32 C46 122.0(5) . . ?
C46 C32 N2 116.3(5) . . ?
C23 C33 H33 120.9 . . ?
C26 C33 C23 118.1(7) . . ?
C26 C33 H33 120.9 . . ?
C22 C34 Br1 118.2(5) . . ?
C22 C34 C36 123.3(5) . . ?
C36 C34 Br1 118.6(4) . . ?
C23 C35 C27 119.1(7) . . ?
C23 C35 H35 120.5 . . ?
C27 C35 H35 120.5 . . ?
C34 C36 H36 120.3 . . ?
C48 C36 C34 119.3(5) . . ?
C48 C36 H36 120.3 . . ?
C29 C37 H37 120.2 . . ?
C29 C37 C51 119.6(7) . . ?
C51 C37 H37 120.2 . . ?
C18 C38 C20 118.9(5) . . ?
C18 C38 H38 120.5 . . ?
C20 C38 H38 120.5 . . ?
C15 C39 H39 120.0 . . ?
C21 C39 C15 120.0(10) . . ?
C21 C39 H39 120.0 . . ?
C13 C40 C6 118.4(5) . . ?
C51 C40 C6 122.4(5) . . ?
C51 C40 C13 119.0(5) . . ?
C5 C41 C19 120.1(7) . . ?
C5 C41 H41 120.0 . . ?
C19 C41 H41 120.0 . . ?
C8 C42 H42 119.9 . . ?
C20 C42 C8 120.3(5) . . ?
C20 C42 H42 119.9 . . ?
C14 C44 C22 119.1(5) . . ?
C30 C44 C14 120.0(5) . . ?
C30 C44 C22 120.9(5) . . ?
C32 C46 H46 120.2 . . ?
C50 C46 C32 119.6(5) . . ?
C50 C46 H46 120.2 . . ?
C14 C48 H48 119.6 . . ?
C36 C48 C14 120.7(5) . . ?
C36 C48 H48 119.6 . . ?
C9 C49 C21 120.3(14) . . ?
C9 C49 H49 119.8 . . ?
C21 C49 H49 119.8 . . ?
C8 C50 H50 119.6 . . ?
C46 C50 C8 120.7(5) . . ?
C46 C50 H50 119.6 . . ?
C37 C51 H51 119.7 . . ?
C40 C51 C37 120.6(6) . . ?
C40 C51 H51 119.7 . . ?
C45 O2 H2A 109.5 . . ?
O2 C45 H45A 109.5 . . ?
O2 C45 H45B 109.5 . . ?
O2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H45D C45 H45E 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
O8 C45 H45D 109.5 . . ?
O8 C45 H45E 109.5 . . ?
O8 C45 H45F 109.5 . . ?
C47 O3 H3A 109.5 . . ?
O3 C47 H47A 109.5 . . ?
O3 C47 H47B 109.5 . . ?
O3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 O5 H5A 109.5 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 O8 H8 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
Br1 C34 C36 C48 179.4(5) . . . . ?
Br2 C20 C38 C18 -176.9(4) . . . . ?
Br2 C20 C42 C8 178.0(3) . . . . ?
O1 C6 C26 C28 -24.9(6) . . . . ?
O1 C6 C26 C33 158.0(4) . . . . ?
O1 C6 C40 C13 -73.3(6) . . . . ?
O1 C6 C40 C51 101.7(6) . . . . ?
O4 C4 C6 O1 165.7(4) . . . . ?
O4 C4 C6 C26 46.1(6) . . . . ?
O4 C4 C6 C40 -77.9(6) . . . . ?
O6 C7 C31 O7 177.6(6) . . . . ?
O6 C7 C31 C2 -61.9(8) . . . . ?
O6 C7 C31 C15 60.2(8) . . . . ?
N1 C4 C6 O1 -15.7(5) . . . . ?
N1 C4 C6 C26 -135.3(4) . . . . ?
N1 C4 C6 C40 100.6(5) . . . . ?
N2 C7 C31 O7 -2.6(7) . . . . ?
N2 C7 C31 C2 117.9(6) . . . . ?
N2 C7 C31 C15 -120.0(6) . . . . ?
N2 C32 C46 C50 179.8(5) . . . . ?
C1 C8 C42 C20 -0.8(7) . . . . ?
C1 C8 C50 C46 0.9(8) . . . . ?
C1 C10 C16 C14 -105.1(6) . . . . ?
C1 C10 C16 C24 71.2(6) . . . . ?
C1 C10 C32 N2 -178.8(4) . . . . ?
C1 C10 C32 C46 -1.0(7) . . . . ?
C1 C18 C38 C20 -1.4(7) . . . . ?
C2 C3 C25 C5 -1(2) . . . . ?
C2 C19 C41 C5 0.9(12) . . . . ?
C3 C2 C19 C41 1.7(12) . . . . ?
C3 C2 C31 O7 95.7(10) . . . . ?
C3 C2 C31 C7 -24.6(11) . . . . ?
C3 C2 C31 C15 -143.5(10) . . . . ?
C4 N1 C24 C12 52.0(7) . . . . ?
C4 N1 C24 C16 -128.0(5) . . . . ?
C4 C6 C26 C28 90.9(5) . . . . ?
C4 C6 C26 C33 -86.2(5) . . . . ?
C4 C6 C40 C13 171.6(5) . . . . ?
C4 C6 C40 C51 -13.4(7) . . . . ?
C6 C26 C28 C27 -177.7(5) . . . . ?
C6 C26 C33 C23 177.5(5) . . . . ?
C6 C40 C51 C37 -173.2(5) . . . . ?
C7 N2 C32 C10 70.1(8) . . . . ?
C7 N2 C32 C46 -107.8(6) . . . . ?
C8 C1 C10 C16 179.7(4) . . . . ?
C8 C1 C10 C32 0.0(6) . . . . ?
C8 C1 C18 C38 -0.9(7) . . . . ?
C9 C11 C15 C31 -179.1(11) . . . . ?
C9 C11 C15 C39 -0.7(16) . . . . ?
C10 C1 C8 C42 -177.3(4) . . . . ?
C10 C1 C8 C50 0.0(6) . . . . ?
C10 C1 C18 C38 178.4(4) . . . . ?
C10 C16 C24 N1 8.0(7) . . . . ?
C10 C16 C24 C12 -172.1(5) . . . . ?
C10 C32 C46 C50 1.9(8) . . . . ?
C11 C9 C49 C21 5(3) . . . . ?
C11 C15 C31 O7 -15.5(10) . . . . ?
C11 C15 C31 C2 -137.0(8) . . . . ?
C11 C15 C31 C7 102.4(8) . . . . ?
C11 C15 C39 C21 2.1(12) . . . . ?
C12 C30 C44 C14 2.7(8) . . . . ?
C12 C30 C44 C22 -178.7(6) . . . . ?
C13 C17 C29 C37 1.3(11) . . . . ?
C13 C40 C51 C37 1.8(9) . . . . ?
C14 C16 C24 N1 -175.6(5) . . . . ?
C14 C16 C24 C12 4.3(8) . . . . ?
C16 C10 C32 N2 1.5(8) . . . . ?
C16 C10 C32 C46 179.4(5) . . . . ?
C16 C14 C44 C22 179.2(5) . . . . ?
C16 C14 C44 C30 -2.3(8) . . . . ?
C16 C14 C48 C36 -178.9(6) . . . . ?
C17 C13 C40 C6 172.9(6) . . . . ?
C17 C13 C40 C51 -2.3(9) . . . . ?
C17 C29 C37 C51 -1.8(10) . . . . ?
C18 C1 C8 C42 2.0(6) . . . . ?
C18 C1 C8 C50 179.4(4) . . . . ?
C18 C1 C10 C16 0.4(6) . . . . ?
C18 C1 C10 C32 -179.3(4) . . . . ?
C19 C2 C3 C25 -1.5(19) . . . . ?
C19 C2 C31 O7 -78.1(9) . . . . ?
C19 C2 C31 C7 161.6(6) . . . . ?
C19 C2 C31 C15 42.7(9) . . . . ?
C22 C34 C36 C48 0.4(11) . . . . ?
C24 N1 C4 O4 -7.3(7) . . . . ?
C24 N1 C4 C6 174.2(4) . . . . ?
C24 C12 C30 C44 0.3(9) . . . . ?
C25 C5 C41 C19 -3.8(16) . . . . ?
C26 C6 C40 C13 51.3(6) . . . . ?
C26 C6 C40 C51 -133.7(5) . . . . ?
C28 C26 C33 C23 0.4(8) . . . . ?
C28 C27 C35 C23 1.4(10) . . . . ?
C29 C37 C51 C40 0.3(10) . . . . ?
C30 C12 C24 N1 176.0(5) . . . . ?
C30 C12 C24 C16 -4.0(9) . . . . ?
C31 C2 C3 C25 -175.4(12) . . . . ?
C31 C2 C19 C41 175.8(7) . . . . ?
C31 C15 C39 C21 -179.4(7) . . . . ?
C32 N2 C7 O6 -8.7(9) . . . . ?
C32 N2 C7 C31 171.5(5) . . . . ?
C32 C10 C16 C14 74.5(7) . . . . ?
C32 C10 C16 C24 -109.2(6) . . . . ?
C32 C46 C50 C8 -1.8(8) . . . . ?
C33 C23 C35 C27 -1.6(11) . . . . ?
C33 C26 C28 C27 -0.6(8) . . . . ?
C34 C22 C44 C14 0.7(9) . . . . ?
C34 C22 C44 C30 -177.8(6) . . . . ?
C34 C36 C48 C14 -1.1(9) . . . . ?
C35 C23 C33 C26 0.7(9) . . . . ?
C35 C27 C28 C26 -0.3(9) . . . . ?
C38 C20 C42 C8 -1.5(7) . . . . ?
C39 C15 C31 O7 166.1(6) . . . . ?
C39 C15 C31 C2 44.6(9) . . . . ?
C39 C15 C31 C7 -76.0(8) . . . . ?
C39 C21 C49 C9 -3(2) . . . . ?
C40 C6 C26 C28 -147.5(4) . . . . ?
C40 C6 C26 C33 35.5(6) . . . . ?
C40 C13 C17 C29 0.8(11) . . . . ?
C41 C5 C25 C3 4(2) . . . . ?
C42 C8 C50 C46 178.2(5) . . . . ?
C42 C20 C38 C18 2.7(7) . . . . ?
C44 C14 C16 C10 175.1(5) . . . . ?
C44 C14 C16 C24 -1.2(8) . . . . ?
C44 C14 C48 C36 1.7(8) . . . . ?
C44 C22 C34 Br1 -179.1(4) . . . . ?
C44 C22 C34 C36 -0.2(10) . . . . ?
C48 C14 C16 C10 -4.3(8) . . . . ?
C48 C14 C16 C24 179.4(5) . . . . ?
C48 C14 C44 C22 -1.4(8) . . . . ?
C48 C14 C44 C30 177.1(5) . . . . ?
C49 C9 C11 C15 -3(3) . . . . ?
C49 C21 C39 C15 -0.2(13) . . . . ?
C50 C8 C42 C20 -178.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.157 0.000 58.4 16.1 ?
2 0.000 0.411 0.000 16.1 2.0 ?
3 0.500 0.343 1.000 58.4 16.1 ?
4 0.500 0.911 1.000 16.1 2.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.814
_oxdiff_exptl_absorpt_empirical_full_min 0.247
####################################################################### 
# 
# 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_linzengg3_1218_auto
_database_code_depnum_ccdc_archive 'CCDC 2336504'
loop_
_audit_author_name
_audit_author_address
R-NDBD-Ph-acid
;Lanzhou University
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Br2 N2 O4'
_chemical_formula_sum            'C48 H34 Br2 N2 O4'
_chemical_formula_weight         862.59
_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'
N N 0.0311 0.0180 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   36.5216(6)
_cell_length_b                   10.8114(2)
_cell_length_c                   12.1409(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.5803(16)
_cell_angle_gamma                90
_cell_volume                     4751.94(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16008
_cell_measurement_temperature    297.74(18)
_cell_measurement_theta_max      75.1240
_cell_measurement_theta_min      2.4200
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.707
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39928
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.493
_diffrn_reflns_theta_min         2.441
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.74(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  72.00   0.50    0.21    --   46.67  77.00 -90.00   88
  2  ω     90.00 117.00   0.50    0.21    --   46.67  77.00 -90.00   54
  3  ω     70.00 118.00   0.50    0.21    --   46.67  77.00-120.00   96
  4  ω     25.00  67.00   0.50    0.21    --   46.67  77.00-120.00   84
  5  ω     32.00  58.00   0.50    0.21    --   46.67  57.00-150.00   52
  6  ω     36.00  61.00   0.50    0.21    --   46.67  57.00-120.00   50
  7  ω     36.00  74.00   0.50    0.21    --   46.67  19.00-120.00   76
  8  ω     56.00 113.00   0.50    0.21    --   46.67  23.00 112.00  114
  9  ω    125.00 151.00   0.50    0.83    --  104.27  23.00 112.00   52
 10  ω     82.00 108.00   0.50    0.83    --  104.27  77.00-120.00   52
 11  ω    131.00 171.00   0.50    0.83    --  104.27  77.00-120.00   80
 12  ω     34.00 106.00   0.50    0.83    --  104.27 -77.00 -30.00  144
 13  ω     42.00  67.00   0.50    0.83    --  104.27 -61.00  30.00   50
 14  ω     34.00  71.00   0.50    0.83    --  104.27 -61.00  60.00   74
 15  ω     -9.00  24.00   0.50    0.21    --   46.67 -23.00 -52.00   66
 16  ω     34.00  63.00   0.50    0.83    --  104.27 -61.00-150.00   58
 17  ω     33.00 104.00   0.50    0.83    --  104.27 -94.00-180.00  142
 18  ω    -26.00  24.00   0.50    0.21    --  -46.67  23.00 112.00  100
 19  ω    -39.00  26.00   0.50    0.21    --  -46.67  37.00-120.00  130
 20  ω     -6.00  28.00   0.50    0.21    --  -46.67  19.00-120.00   68
 21  ω   -103.00 -37.00   0.50    0.83    -- -102.00  77.00-180.00  132
 22  ω    -66.00 -30.00   0.50    0.83    -- -102.00  61.00-150.00   72
 23  ω    -64.00 -32.00   0.50    0.83    -- -102.00  61.00-120.00   64
 24  ω    -57.00 -31.00   0.50    0.83    -- -102.00  61.00 -90.00   52
 25  ω    -66.00 -29.00   0.50    0.83    -- -102.00  61.00 -30.00   74
 26  ω   -105.00 -57.00   0.50    0.83    -- -102.00 125.00-120.00   96
 27  ω   -104.00 -79.00   0.50    0.83    -- -102.00 -77.00 -81.24   50
 28  ω   -106.00 -81.00   0.50    0.83    -- -102.00 -78.00-133.22   50
 29  ω   -104.00 -79.00   0.50    0.83    -- -102.00 -77.00-150.00   50
 30  ω   -117.00 -80.00   0.50    0.83    -- -102.00 -79.00-157.89   74
 31  ω   -106.00 -80.00   0.50    0.83    -- -102.00 -77.00 -60.00   52
 32  ω   -171.00-113.00   0.50    0.83    -- -102.00 -77.00 -81.24  116
 33  ω   -164.00-138.00   0.50    0.83    -- -102.00 -77.00 -60.00   52
 34  ω   -173.00-126.00   0.50    0.83    -- -102.00 -77.00 -90.00   94
 35  ω   -168.00-143.00   0.50    0.83    -- -102.00 -77.00-150.00   50
 36  ω   -175.00-118.00   0.50    0.83    -- -102.00 -77.00-120.00  114
 37  ω   -107.00 -81.00   0.50    0.83    -- -102.00 -75.00-143.14   52
 38  ω   -104.00 -79.00   0.50    0.83    -- -102.00 -77.00-120.00   50
 39  ω   -106.00 -81.00   0.50    0.83    -- -102.00 -73.00-167.58   50
 40  ω   -171.00-145.00   0.50    0.83    -- -102.00 -73.00-167.58   52
 41  ω   -106.00 -81.00   0.50    0.83    -- -102.00 -72.00-100.48   50
 42  ω   -104.00 -79.00   0.50    0.83    -- -102.00 -77.00 -90.00   50
 43  ω   -108.00 -82.00   0.50    0.83    -- -102.00 -70.00-156.56   52
 44  ω   -169.00-143.00   0.50    0.83    -- -102.00 -72.00-100.48   52
 45  ω   -175.00-150.00   0.50    0.83    -- -102.00 -70.00-137.80   50
 46  ω   -120.00 -82.00   0.50    0.83    -- -102.00 -70.00-137.80   76
 47  ω   -118.00 -83.00   0.50    0.83    -- -102.00 -67.00-121.50   70
 48  ω   -106.00 -80.00   0.50    0.83    -- -102.00 -77.00 167.98   52
 49  ω   -105.00 -80.00   0.50    0.83    -- -102.00 -75.00 175.54   50
 50  ω   -111.00 -85.00   0.50    0.83    -- -102.00 -63.00 175.92   52
 51  ω   -147.00 -85.00   0.50    0.83    -- -102.00 -62.00 168.22  124
 52  ω   -174.00 -84.00   0.50    0.83    -- -102.00 -68.00 159.83  180
 53  ω   -113.00 -86.00   0.50    0.83    -- -102.00 -59.00 -98.75   54
 54  ω   -110.00 -85.00   0.50    0.83    -- -102.00 -61.00 -90.00   50
 55  ω   -110.00 -85.00   0.50    0.83    -- -102.00 -63.00-119.69   50
 56  ω   -125.00 -87.00   0.50    0.83    -- -102.00 -60.00-132.56   76
 57  ω   -121.00 -88.00   0.50    0.83    -- -102.00 -52.00-112.34   66
 58  ω   -165.00-139.00   0.50    0.83    -- -102.00 -60.00-132.56   52
 59  ω   -137.00 -89.00   0.50    0.83    -- -102.00 -46.00 -86.26   96
 60  ω   -138.00 -93.00   0.50    0.83    -- -102.00 -45.00 -90.00   90
 61  ω   -156.00-131.00   0.50    0.83    -- -102.00 -23.00 -52.00   50
 62  ω   -150.00 -92.00   0.50    0.83    -- -102.00 -47.00 169.93  116
 63  ω   -120.00 -68.00   0.50    0.21    --  -46.67 -23.00 -52.00  104
 64  ω   -114.00 -89.00   0.50    0.83    -- -102.00 -45.00-180.00   50
 65  ω   -105.00 -80.00   0.50    0.83    -- -102.00 -81.00-165.35   50
;
_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      -0.0244563000
_diffrn_orient_matrix_UB_12      0.0383118000
_diffrn_orient_matrix_UB_13      -0.1077722000
_diffrn_orient_matrix_UB_21      0.0348139000
_diffrn_orient_matrix_UB_22      0.0228440000
_diffrn_orient_matrix_UB_23      -0.0562588000
_diffrn_orient_matrix_UB_31      -0.0010557000
_diffrn_orient_matrix_UB_32      -0.1353267000
_diffrn_orient_matrix_UB_33      -0.0400620000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                7790
_reflns_number_total             9281
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 3066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(8)
_refine_ls_extinction_coef       0.00031(4)
_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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9281
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.055
_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)+(0.0509P)²+0.0632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Br1(0.5) Br2(0.5) Br3(0.5) Br4(0.5) C3(0.4) C13(0.4) H13(0.4)
 C23(0.6) H23(0.6) C25(0.4) H25(0.4) C33(0.6) H33(0.6) C39(0.6) H39(0.6)
 C41(0.6) H41(0.6) C47(0.6) H47(0.6) C49(0.4) H49(0.4) C51(0.4) H51(0.4)
 C53(0.4) H53(0.4) C54(0.6)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2A), C2(H2B), C5(H5), C7(H7), C9(H9), C11(H11), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C35(H35),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C45(H45), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
4.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
;
_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 0.16755(16) 0.5622(7) 0.4198(5) 0.0846(10) Uani 0.5 1 d . . P A 1
Br2 Br 0.16939(18) 0.5805(9) 0.4197(6) 0.1010(16) Uani 0.5 1 d . . P A 2
Br3 Br 0.4423(3) 0.1242(7) 0.6535(5) 0.1375(19) Uani 0.5 1 d . . P B 1
Br4 Br 0.4515(3) 0.1293(6) 0.6391(6) 0.153(3) Uani 0.5 1 d . . P B 2
O1 O 0.27160(7) 0.3142(2) 0.06143(18) 0.0609(5) Uani 1 1 d . . . . .
O2 O 0.45805(7) 0.7080(3) 0.3516(3) 0.0876(9) Uani 1 1 d . . . . .
H2 H 0.471336 0.652261 0.379834 0.131 Uiso 1 1 calc R U . . .
O3 O 0.27852(6) 0.6355(2) 0.03116(17) 0.0532(5) Uani 1 1 d . . . . .
H3 H 0.266960 0.693082 -0.000656 0.080 Uiso 1 1 calc R U . . .
O4 O 0.38184(6) 0.6221(3) 0.15068(19) 0.0698(6) Uani 1 1 d . . . . .
N1 N 0.31468(7) 0.4555(2) 0.12277(19) 0.0493(5) Uani 1 1 d . . . . .
H1 H 0.322314 0.529552 0.113417 0.059 Uiso 1 1 calc R U . . .
N2 N 0.38833(7) 0.6608(3) 0.3350(2) 0.0596(7) Uani 1 1 d . . . . .
H2A H 0.404081 0.670821 0.393569 0.071 Uiso 1 1 calc R U . . .
C1 C 0.29162(8) 0.5534(3) 0.3514(2) 0.0470(6) Uani 1 1 d . . . . .
C2 C 0.29763(11) 0.4299(4) -0.1622(3) 0.0675(9) Uani 1 1 d . . . . .
H2B H 0.310392 0.376954 -0.110286 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4460(6) 0.782(2) 0.1415(15) 0.048(4) Uani 0.4 1 d . . P C 2
C4 C 0.26299(9) 0.5218(3) -0.0106(2) 0.0501(7) Uani 1 1 d . . . . .
C5 C 0.50095(19) 0.3497(6) 0.1582(5) 0.1123(18) Uani 1 1 d . . . . .
H5 H 0.513498 0.279373 0.139769 0.135 Uiso 1 1 calc R U . . .
C6 C 0.28340(8) 0.4202(3) 0.0611(2) 0.0470(6) Uani 1 1 d . . . . .
C7 C 0.25148(14) 0.5840(4) -0.2115(3) 0.0812(11) Uani 1 1 d . . . . .
H7 H 0.233077 0.636261 -0.192460 0.097 Uiso 1 1 calc R U . . .
C8 C 0.34643(8) 0.4297(3) 0.3077(2) 0.0471(6) Uani 1 1 d . . . . .
C9 C 0.19866(12) 0.4347(4) -0.0645(4) 0.0797(11) Uani 1 1 d . . . . .
H9 H 0.207252 0.387823 -0.120042 0.096 Uiso 1 1 calc R U . . .
C10 C 0.33024(8) 0.5496(3) 0.3357(2) 0.0467(6) Uani 1 1 d . . . . .
C11 C 0.4673(2) 0.3398(6) 0.1929(7) 0.126(2) Uani 1 1 d . . . . .
H11 H 0.457022 0.262070 0.200421 0.151 Uiso 1 1 calc R U . . .
C12 C 0.27572(9) 0.6665(3) 0.3787(2) 0.0547(7) Uani 1 1 d . . . . .
C13 C 0.4508(5) 0.9006(18) 0.1825(14) 0.082(4) Uani 0.4 1 d . U P C 2
H13 H 0.445832 0.915772 0.254485 0.098 Uiso 0.4 1 calc R U P C 2
C14 C 0.36961(8) 0.3598(3) 0.3878(3) 0.0514(7) Uani 1 1 d . . . . .
C15 C 0.28697(18) 0.5073(5) -0.3486(3) 0.0957(16) Uani 1 1 d . . . . .
H15 H 0.292599 0.507348 -0.421118 0.115 Uiso 1 1 calc R U . . .
C16 C 0.34758(9) 0.2616(3) 0.1751(3) 0.0570(7) Uani 1 1 d . . . . .
H16 H 0.339915 0.229312 0.104818 0.068 Uiso 1 1 calc R U . . .
C17 C 0.26005(18) 0.5825(5) -0.3199(3) 0.1005(16) Uani 1 1 d . . . . .
H17 H 0.247174 0.633639 -0.373184 0.121 Uiso 1 1 calc R U . . .
C18 C 0.26907(9) 0.4467(3) 0.3413(3) 0.0553(7) Uani 1 1 d . . . . .
H18 H 0.278928 0.371727 0.321843 0.066 Uiso 1 1 calc R U . . .
C19 C 0.44844(16) 0.4434(5) 0.2171(5) 0.0986(16) Uani 1 1 d . . . . .
H19 H 0.425346 0.434866 0.240628 0.118 Uiso 1 1 calc R U . . .
C20 C 0.33632(8) 0.3806(3) 0.2024(2) 0.0472(6) Uani 1 1 d . . . . .
C21 C 0.49747(11) 0.5662(6) 0.1748(5) 0.0960(14) Uani 1 1 d . . . . .
H21 H 0.508438 0.643219 0.169259 0.115 Uiso 1 1 calc R U . . .
C22 C 0.38198(9) 0.2406(3) 0.3583(3) 0.0548(7) Uani 1 1 d . . . . .
C23 C 0.4591(3) 0.8959(12) 0.2348(13) 0.095(3) Uani 0.6 1 d . . P C 1
H23 H 0.464915 0.895977 0.311741 0.115 Uiso 0.6 1 calc R U P C 1
C24 C 0.35028(8) 0.6584(3) 0.3483(3) 0.0525(7) Uani 1 1 d . . . . .
C25 C 0.4427(7) 0.761(2) 0.0281(15) 0.064(5) Uani 0.4 1 d . U P C 2
H25 H 0.439848 0.680570 0.000793 0.077 Uiso 0.4 1 calc R U P C 2
C26 C 0.38103(10) 0.4031(4) 0.4977(3) 0.0633(8) Uani 1 1 d . . . . .
H26 H 0.372714 0.479651 0.519092 0.076 Uiso 1 1 calc R U . . .
C27 C 0.46271(9) 0.5594(4) 0.2075(3) 0.0664(8) Uani 1 1 d . . . . .
C28 C 0.36965(10) 0.1936(3) 0.2511(3) 0.0604(8) Uani 1 1 d . . . . .
H28 H 0.376777 0.114613 0.232244 0.073 Uiso 1 1 calc R U . . .
C29 C 0.33380(11) 0.7706(4) 0.3756(3) 0.0684(9) Uani 1 1 d . . . . .
H29 H 0.347884 0.842521 0.382746 0.082 Uiso 1 1 calc R U . . .
C30 C 0.40503(11) 0.1712(4) 0.4378(4) 0.0736(10) Uani 1 1 d . . . . .
H30 H 0.412776 0.092366 0.420576 0.088 Uiso 1 1 calc R U . . .
C31 C 0.17155(14) 0.5709(7) 0.0992(5) 0.1017(17) Uani 1 1 d . . . . .
H31 H 0.162516 0.617932 0.153876 0.122 Uiso 1 1 calc R U . . .
C32 C 0.27047(10) 0.5074(3) -0.1320(3) 0.0577(7) Uani 1 1 d . . . . .
C33 C 0.4434(4) 0.7802(12) 0.0690(15) 0.070(4) Uani 0.6 1 d . U P C 1
H33 H 0.436160 0.706259 0.033470 0.084 Uiso 0.6 1 calc R U P C 1
C34 C 0.40127(9) 0.6487(3) 0.2382(3) 0.0599(8) Uani 1 1 d . . . . .
C35 C 0.14832(15) 0.4946(7) 0.0346(7) 0.113(2) Uani 1 1 d . . . . .
H35 H 0.123659 0.488023 0.045378 0.136 Uiso 1 1 calc R U . . .
C36 C 0.21831(8) 0.5636(4) 0.3897(3) 0.0645(8) Uani 1 1 d . . . . .
C37 C 0.30568(14) 0.4319(5) -0.2714(3) 0.0860(12) Uani 1 1 d . . . . .
H37 H 0.324157 0.380737 -0.291549 0.103 Uiso 1 1 calc R U . . .
C38 C 0.23318(10) 0.4520(4) 0.3597(3) 0.0635(8) Uani 1 1 d . . . . .
H38 H 0.218596 0.381183 0.352147 0.076 Uiso 1 1 calc R U . . .
C39 C 0.4616(5) 0.9990(18) 0.1810(17) 0.130(6) Uani 0.6 1 d . U P C 1
H39 H 0.466986 1.072568 0.219471 0.156 Uiso 0.6 1 calc R U P C 1
C40 C 0.22215(9) 0.5121(3) 0.0015(3) 0.0566(7) Uani 1 1 d . . . . .
C41 C 0.4497(4) 0.8880(18) 0.0055(13) 0.103(5) Uani 0.6 1 d . . P C 1
H41 H 0.449443 0.886084 -0.071166 0.123 Uiso 0.6 1 calc R U P C 1
C42 C 0.40367(13) 0.3356(4) 0.5719(4) 0.0805(11) Uani 1 1 d . . . . .
H42 H 0.411011 0.365663 0.643154 0.097 Uiso 1 1 calc R U . . .
C43 C 0.51599(16) 0.4626(7) 0.1506(6) 0.1136(19) Uani 1 1 d . . . . .
H43 H 0.539331 0.469869 0.128495 0.136 Uiso 1 1 calc R U . . .
C44 C 0.44319(10) 0.6738(4) 0.2420(3) 0.0648(9) Uani 1 1 d . . . . .
C45 C 0.16174(17) 0.4278(7) -0.0466(7) 0.123(2) Uani 1 1 d . . . . .
H45 H 0.145786 0.376036 -0.091388 0.148 Uiso 1 1 calc R U . . .
C46 C 0.41582(13) 0.2208(4) 0.5402(4) 0.0849(13) Uani 1 1 d . . . . .
C47 C 0.4563(3) 0.9981(12) 0.0690(16) 0.094(4) Uani 0.6 1 d . U P C 1
H47 H 0.457025 1.072901 0.031500 0.113 Uiso 0.6 1 calc R U P C 1
C48 C 0.29791(10) 0.7750(4) 0.3913(3) 0.0658(9) Uani 1 1 d . . . . .
H48 H 0.287640 0.849418 0.410552 0.079 Uiso 1 1 calc R U . . .
C49 C 0.4620(6) 0.9935(15) 0.126(2) 0.079(4) Uani 0.4 1 d . U P C 2
H49 H 0.474832 1.060532 0.159824 0.095 Uiso 0.4 1 calc R U P C 2
C50 C 0.23818(11) 0.6691(4) 0.3988(3) 0.0642(9) Uani 1 1 d . . . . .
H50 H 0.227482 0.742767 0.417955 0.077 Uiso 1 1 calc R U . . .
C51 C 0.4437(5) 0.855(2) -0.0421(13) 0.074(4) Uani 0.4 1 d . . P C 2
H51 H 0.438782 0.841869 -0.118286 0.089 Uiso 0.4 1 calc R U P C 2
C52 C 0.20861(10) 0.5801(5) 0.0852(3) 0.0730(10) Uani 1 1 d . . . . .
H52 H 0.224329 0.631272 0.131310 0.088 Uiso 1 1 calc R U . . .
C53 C 0.4529(4) 0.9843(14) 0.0025(16) 0.075(4) Uani 0.4 1 d . . P C 2
H53 H 0.452860 1.052905 -0.043809 0.091 Uiso 0.4 1 calc R U P C 2
C54 C 0.4481(4) 0.7874(17) 0.1826(11) 0.060(3) Uani 0.6 1 d . . P C 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C36 1.936(7) . ?
Br2 C36 1.878(7) . ?
Br3 C46 1.888(7) . ?
Br4 C46 1.926(8) . ?
O1 C6 1.225(4) . ?
O2 H2 0.8200 . ?
O2 C44 1.418(5) . ?
O3 H3 0.8200 . ?
O3 C4 1.418(4) . ?
O4 C34 1.231(4) . ?
N1 H1 0.8600 . ?
N1 C6 1.336(4) . ?
N1 C20 1.419(4) . ?
N2 H2A 0.8600 . ?
N2 C24 1.420(4) . ?
N2 C34 1.330(5) . ?
C1 C10 1.449(4) . ?
C1 C12 1.412(4) . ?
C1 C18 1.413(5) . ?
C2 H2B 0.9300 . ?
C2 C32 1.385(6) . ?
C2 C37 1.395(5) . ?
C3 C13 1.38(3) . ?
C3 C25 1.385(18) . ?
C3 C44 1.70(2) . ?
C4 C6 1.533(4) . ?
C4 C32 1.542(4) . ?
C4 C40 1.521(5) . ?
C5 H5 0.9300 . ?
C5 C11 1.354(9) . ?
C5 C43 1.347(10) . ?
C7 H7 0.9300 . ?
C7 C17 1.393(6) . ?
C7 C32 1.386(5) . ?
C8 C10 1.483(4) . ?
C8 C14 1.420(4) . ?
C8 C20 1.388(4) . ?
C9 H9 0.9300 . ?
C9 C40 1.377(5) . ?
C9 C45 1.396(9) . ?
C10 C24 1.383(4) . ?
C11 H11 0.9300 . ?
C11 C19 1.368(8) . ?
C12 C48 1.423(5) . ?
C12 C50 1.424(5) . ?
C13 H13 0.9300 . ?
C13 C49 1.32(3) . ?
C14 C22 1.427(5) . ?
C14 C26 1.424(5) . ?
C15 H15 0.9300 . ?
C15 C17 1.357(8) . ?
C15 C37 1.357(8) . ?
C16 H16 0.9300 . ?
C16 C20 1.404(5) . ?
C16 C28 1.359(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C38 1.359(5) . ?
C19 H19 0.9300 . ?
C19 C27 1.369(7) . ?
C21 H21 0.9300 . ?
C21 C27 1.381(5) . ?
C21 C43 1.361(8) . ?
C22 C28 1.414(5) . ?
C22 C30 1.411(5) . ?
C23 H23 0.9300 . ?
C23 C39 1.30(2) . ?
C23 C54 1.37(2) . ?
C24 C29 1.413(5) . ?
C25 H25 0.9300 . ?
C25 C51 1.33(3) . ?
C26 H26 0.9300 . ?
C26 C42 1.353(5) . ?
C27 C44 1.514(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C48 1.350(5) . ?
C30 H30 0.9300 . ?
C30 C46 1.363(6) . ?
C31 H31 0.9300 . ?
C31 C35 1.357(10) . ?
C31 C52 1.390(6) . ?
C33 H33 0.9300 . ?
C33 C41 1.43(2) . ?
C33 C54 1.369(16) . ?
C34 C44 1.550(5) . ?
C35 H35 0.9300 . ?
C35 C45 1.364(11) . ?
C36 C38 1.392(6) . ?
C36 C50 1.349(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C47 1.35(2) . ?
C40 C52 1.396(6) . ?
C41 H41 0.9300 . ?
C41 C47 1.42(2) . ?
C42 H42 0.9300 . ?
C42 C46 1.390(7) . ?
C43 H43 0.9300 . ?
C44 C54 1.448(19) . ?
C45 H45 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C53 1.49(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C53 1.52(3) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?

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
C44 O2 H2 109.5 . . ?
C4 O3 H3 109.5 . . ?
C6 N1 H1 117.4 . . ?
C6 N1 C20 125.2(3) . . ?
C20 N1 H1 117.4 . . ?
C24 N2 H2A 117.8 . . ?
C34 N2 H2A 117.8 . . ?
C34 N2 C24 124.4(3) . . ?
C12 C1 C10 119.5(3) . . ?
C12 C1 C18 118.3(3) . . ?
C18 C1 C10 122.1(3) . . ?
C32 C2 H2B 120.3 . . ?
C32 C2 C37 119.4(4) . . ?
C37 C2 H2B 120.3 . . ?
C13 C3 C25 120(2) . . ?
C13 C3 C44 113.3(13) . . ?
C25 C3 C44 126.5(16) . . ?
O3 C4 C6 106.1(2) . . ?
O3 C4 C32 108.4(3) . . ?
O3 C4 C40 112.1(3) . . ?
C6 C4 C32 109.7(3) . . ?
C40 C4 C6 107.8(2) . . ?
C40 C4 C32 112.6(3) . . ?
C11 C5 H5 120.4 . . ?
C43 C5 H5 120.4 . . ?
C43 C5 C11 119.2(5) . . ?
O1 C6 N1 122.7(3) . . ?
O1 C6 C4 121.8(3) . . ?
N1 C6 C4 115.4(3) . . ?
C17 C7 H7 120.1 . . ?
C32 C7 H7 120.1 . . ?
C32 C7 C17 119.8(4) . . ?
C14 C8 C10 121.9(3) . . ?
C20 C8 C10 118.7(3) . . ?
C20 C8 C14 119.3(3) . . ?
C40 C9 H9 120.6 . . ?
C40 C9 C45 118.8(6) . . ?
C45 C9 H9 120.6 . . ?
C1 C10 C8 118.6(3) . . ?
C24 C10 C1 118.1(3) . . ?
C24 C10 C8 123.2(2) . . ?
C5 C11 H11 119.8 . . ?
C5 C11 C19 120.4(6) . . ?
C19 C11 H11 119.8 . . ?
C1 C12 C48 119.6(3) . . ?
C1 C12 C50 119.5(3) . . ?
C48 C12 C50 120.8(3) . . ?
C3 C13 H13 118.2 . . ?
C49 C13 C3 123.7(17) . . ?
C49 C13 H13 118.2 . . ?
C8 C14 C22 119.2(3) . . ?
C8 C14 C26 122.8(3) . . ?
C26 C14 C22 118.0(3) . . ?
C17 C15 H15 120.1 . . ?
C37 C15 H15 120.1 . . ?
C37 C15 C17 119.9(4) . . ?
C20 C16 H16 119.9 . . ?
C28 C16 H16 119.9 . . ?
C28 C16 C20 120.1(3) . . ?
C7 C17 H17 119.6 . . ?
C15 C17 C7 120.7(5) . . ?
C15 C17 H17 119.6 . . ?
C1 C18 H18 119.5 . . ?
C38 C18 C1 121.0(3) . . ?
C38 C18 H18 119.5 . . ?
C11 C19 H19 119.2 . . ?
C11 C19 C27 121.6(5) . . ?
C27 C19 H19 119.2 . . ?
C8 C20 N1 117.8(3) . . ?
C8 C20 C16 121.2(3) . . ?
C16 C20 N1 121.1(3) . . ?
C27 C21 H21 119.3 . . ?
C43 C21 H21 119.3 . . ?
C43 C21 C27 121.3(6) . . ?
C28 C22 C14 118.9(3) . . ?
C30 C22 C14 119.2(3) . . ?
C30 C22 C28 121.9(3) . . ?
C39 C23 H23 118.7 . . ?
C39 C23 C54 122.5(17) . . ?
C54 C23 H23 118.7 . . ?
C10 C24 N2 121.0(3) . . ?
C10 C24 C29 121.4(3) . . ?
C29 C24 N2 117.7(3) . . ?
C3 C25 H25 119.8 . . ?
C51 C25 C3 120(2) . . ?
C51 C25 H25 119.8 . . ?
C14 C26 H26 119.2 . . ?
C42 C26 C14 121.6(4) . . ?
C42 C26 H26 119.2 . . ?
C19 C27 C21 116.6(4) . . ?
C19 C27 C44 121.7(3) . . ?
C21 C27 C44 121.3(4) . . ?
C16 C28 C22 121.3(3) . . ?
C16 C28 H28 119.4 . . ?
C22 C28 H28 119.4 . . ?
C24 C29 H29 119.5 . . ?
C48 C29 C24 121.0(3) . . ?
C48 C29 H29 119.5 . . ?
C22 C30 H30 120.4 . . ?
C46 C30 C22 119.3(4) . . ?
C46 C30 H30 120.4 . . ?
C35 C31 H31 119.4 . . ?
C35 C31 C52 121.1(6) . . ?
C52 C31 H31 119.4 . . ?
C2 C32 C4 122.6(3) . . ?
C2 C32 C7 119.1(3) . . ?
C7 C32 C4 118.0(3) . . ?
C41 C33 H33 120.4 . . ?
C54 C33 H33 120.4 . . ?
C54 C33 C41 119.2(15) . . ?
O4 C34 N2 123.7(3) . . ?
O4 C34 C44 121.4(3) . . ?
N2 C34 C44 114.9(3) . . ?
C31 C35 H35 120.5 . . ?
C31 C35 C45 118.9(5) . . ?
C45 C35 H35 120.5 . . ?
C38 C36 Br1 117.3(4) . . ?
C38 C36 Br2 123.3(4) . . ?
C50 C36 Br1 120.6(4) . . ?
C50 C36 Br2 114.6(4) . . ?
C50 C36 C38 122.0(3) . . ?
C2 C37 H37 119.5 . . ?
C15 C37 C2 121.1(5) . . ?
C15 C37 H37 119.5 . . ?
C18 C38 C36 119.8(4) . . ?
C18 C38 H38 120.1 . . ?
C36 C38 H38 120.1 . . ?
C23 C39 H39 120.3 . . ?
C23 C39 C47 119.3(18) . . ?
C47 C39 H39 120.3 . . ?
C9 C40 C4 121.9(3) . . ?
C9 C40 C52 119.4(4) . . ?
C52 C40 C4 118.6(3) . . ?
C33 C41 H41 122.7 . . ?
C47 C41 C33 114.7(13) . . ?
C47 C41 H41 122.7 . . ?
C26 C42 H42 120.4 . . ?
C26 C42 C46 119.1(4) . . ?
C46 C42 H42 120.4 . . ?
C5 C43 C21 120.8(5) . . ?
C5 C43 H43 119.6 . . ?
C21 C43 H43 119.6 . . ?
O2 C44 C3 116.3(6) . . ?
O2 C44 C27 109.7(3) . . ?
O2 C44 C34 109.1(3) . . ?
O2 C44 C54 100.9(6) . . ?
C27 C44 C3 106.7(7) . . ?
C27 C44 C34 110.4(3) . . ?
C34 C44 C3 104.6(7) . . ?
C54 C44 C27 117.4(6) . . ?
C54 C44 C34 108.8(7) . . ?
C9 C45 H45 119.0 . . ?
C35 C45 C9 122.1(6) . . ?
C35 C45 H45 119.0 . . ?
C30 C46 Br3 120.3(4) . . ?
C30 C46 Br4 117.2(4) . . ?
C30 C46 C42 122.7(4) . . ?
C42 C46 Br3 116.3(4) . . ?
C42 C46 Br4 120.1(4) . . ?
C39 C47 C41 123.0(15) . . ?
C39 C47 H47 118.5 . . ?
C41 C47 H47 118.5 . . ?
C12 C48 H48 119.8 . . ?
C29 C48 C12 120.3(3) . . ?
C29 C48 H48 119.8 . . ?
C13 C49 H49 122.2 . . ?
C13 C49 C53 115.6(16) . . ?
C53 C49 H49 122.2 . . ?
C12 C50 H50 120.4 . . ?
C36 C50 C12 119.3(3) . . ?
C36 C50 H50 120.4 . . ?
C25 C51 H51 120.0 . . ?
C25 C51 C53 119.9(15) . . ?
C53 C51 H51 120.0 . . ?
C31 C52 C40 119.7(5) . . ?
C31 C52 H52 120.1 . . ?
C40 C52 H52 120.1 . . ?
C49 C53 C51 115.3(12) . . ?
C49 C53 H53 122.3 . . ?
C51 C53 H53 122.3 . . ?
C23 C54 C33 120.4(17) . . ?
C23 C54 C44 123.0(11) . . ?
C33 C54 C44 116.5(12) . . ?

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 C36 C38 C18 -177.7(3) . . . . ?
Br1 C36 C50 C12 178.5(3) . . . . ?
Br2 C36 C38 C18 -178.8(3) . . . . ?
Br2 C36 C50 C12 179.5(3) . . . . ?
O2 C44 C54 C23 -8.9(14) . . . . ?
O2 C44 C54 C33 167.3(11) . . . . ?
O3 C4 C6 O1 164.9(3) . . . . ?
O3 C4 C6 N1 -15.1(3) . . . . ?
O3 C4 C32 C2 103.2(4) . . . . ?
O3 C4 C32 C7 -70.6(4) . . . . ?
O3 C4 C40 C9 157.1(3) . . . . ?
O3 C4 C40 C52 -25.7(4) . . . . ?
O4 C34 C44 O2 177.1(4) . . . . ?
O4 C34 C44 C3 52.1(7) . . . . ?
O4 C34 C44 C27 -62.3(5) . . . . ?
O4 C34 C44 C54 67.9(7) . . . . ?
N2 C24 C29 C48 -178.9(3) . . . . ?
N2 C34 C44 O2 -1.5(5) . . . . ?
N2 C34 C44 C3 -126.5(7) . . . . ?
N2 C34 C44 C27 119.1(3) . . . . ?
N2 C34 C44 C54 -110.7(6) . . . . ?
C1 C10 C24 N2 179.4(3) . . . . ?
C1 C10 C24 C29 -0.1(4) . . . . ?
C1 C12 C48 C29 1.1(5) . . . . ?
C1 C12 C50 C36 -1.0(5) . . . . ?
C1 C18 C38 C36 -0.5(5) . . . . ?
C3 C13 C49 C53 28(3) . . . . ?
C3 C25 C51 C53 7(3) . . . . ?
C4 C40 C52 C31 -178.8(3) . . . . ?
C5 C11 C19 C27 -0.2(11) . . . . ?
C6 N1 C20 C8 -129.5(3) . . . . ?
C6 N1 C20 C16 51.4(4) . . . . ?
C6 C4 C32 C2 -12.2(4) . . . . ?
C6 C4 C32 C7 174.0(3) . . . . ?
C6 C4 C40 C9 -86.6(3) . . . . ?
C6 C4 C40 C52 90.7(3) . . . . ?
C8 C10 C24 N2 -0.1(4) . . . . ?
C8 C10 C24 C29 -179.7(3) . . . . ?
C8 C14 C22 C28 -2.3(4) . . . . ?
C8 C14 C22 C30 180.0(3) . . . . ?
C8 C14 C26 C42 -178.8(4) . . . . ?
C9 C40 C52 C31 -1.4(5) . . . . ?
C10 C1 C12 C48 -0.6(4) . . . . ?
C10 C1 C12 C50 -177.3(3) . . . . ?
C10 C1 C18 C38 178.1(3) . . . . ?
C10 C8 C14 C22 175.1(3) . . . . ?
C10 C8 C14 C26 -4.5(5) . . . . ?
C10 C8 C20 N1 7.8(4) . . . . ?
C10 C8 C20 C16 -173.1(3) . . . . ?
C10 C24 C29 C48 0.7(5) . . . . ?
C11 C5 C43 C21 -1.6(11) . . . . ?
C11 C19 C27 C21 -1.5(9) . . . . ?
C11 C19 C27 C44 -175.5(6) . . . . ?
C12 C1 C10 C8 179.7(3) . . . . ?
C12 C1 C10 C24 0.1(4) . . . . ?
C12 C1 C18 C38 -1.4(4) . . . . ?
C13 C3 C25 C51 -1(3) . . . . ?
C13 C3 C44 O2 -20.5(19) . . . . ?
C13 C3 C44 C27 -143.2(15) . . . . ?
C13 C3 C44 C34 99.9(16) . . . . ?
C13 C49 C53 C51 -19(2) . . . . ?
C14 C8 C10 C1 -103.5(3) . . . . ?
C14 C8 C10 C24 76.0(4) . . . . ?
C14 C8 C20 N1 -176.9(3) . . . . ?
C14 C8 C20 C16 2.2(4) . . . . ?
C14 C22 C28 C16 2.6(5) . . . . ?
C14 C22 C30 C46 -1.8(6) . . . . ?
C14 C26 C42 C46 -0.5(7) . . . . ?
C17 C7 C32 C2 -0.4(6) . . . . ?
C17 C7 C32 C4 173.7(4) . . . . ?
C17 C15 C37 C2 0.2(8) . . . . ?
C18 C1 C10 C8 0.2(4) . . . . ?
C18 C1 C10 C24 -179.3(3) . . . . ?
C18 C1 C12 C48 178.9(3) . . . . ?
C18 C1 C12 C50 2.1(4) . . . . ?
C19 C27 C44 O2 96.0(5) . . . . ?
C19 C27 C44 C3 -137.3(8) . . . . ?
C19 C27 C44 C34 -24.2(6) . . . . ?
C19 C27 C44 C54 -149.7(8) . . . . ?
C20 N1 C6 O1 -5.8(4) . . . . ?
C20 N1 C6 C4 174.1(3) . . . . ?
C20 C8 C10 C1 71.6(3) . . . . ?
C20 C8 C10 C24 -108.8(3) . . . . ?
C20 C8 C14 C22 0.0(4) . . . . ?
C20 C8 C14 C26 -179.6(3) . . . . ?
C20 C16 C28 C22 -0.5(5) . . . . ?
C21 C27 C44 O2 -77.6(5) . . . . ?
C21 C27 C44 C3 49.0(8) . . . . ?
C21 C27 C44 C34 162.1(4) . . . . ?
C21 C27 C44 C54 36.7(8) . . . . ?
C22 C14 C26 C42 1.7(5) . . . . ?
C22 C30 C46 Br3 173.3(5) . . . . ?
C22 C30 C46 Br4 -173.3(4) . . . . ?
C22 C30 C46 C42 3.1(7) . . . . ?
C23 C39 C47 C41 -3(3) . . . . ?
C24 N2 C34 O4 -7.3(6) . . . . ?
C24 N2 C34 C44 171.3(3) . . . . ?
C24 C29 C48 C12 -1.2(6) . . . . ?
C25 C3 C13 C49 -18(3) . . . . ?
C25 C3 C44 O2 161.7(18) . . . . ?
C25 C3 C44 C27 39(2) . . . . ?
C25 C3 C44 C34 -78(2) . . . . ?
C25 C51 C53 C49 3(3) . . . . ?
C26 C14 C22 C28 177.3(3) . . . . ?
C26 C14 C22 C30 -0.5(5) . . . . ?
C26 C42 C46 Br3 -172.5(5) . . . . ?
C26 C42 C46 Br4 174.4(5) . . . . ?
C26 C42 C46 C30 -1.9(7) . . . . ?
C27 C21 C43 C5 -0.3(10) . . . . ?
C27 C44 C54 C23 -128.0(12) . . . . ?
C27 C44 C54 C33 48.3(15) . . . . ?
C28 C16 C20 N1 177.1(3) . . . . ?
C28 C16 C20 C8 -2.0(5) . . . . ?
C28 C22 C30 C46 -179.5(4) . . . . ?
C30 C22 C28 C16 -179.7(3) . . . . ?
C31 C35 C45 C9 0.6(9) . . . . ?
C32 C2 C37 C15 -0.9(7) . . . . ?
C32 C4 C6 O1 -78.3(4) . . . . ?
C32 C4 C6 N1 101.8(3) . . . . ?
C32 C4 C40 C9 34.5(4) . . . . ?
C32 C4 C40 C52 -148.2(3) . . . . ?
C32 C7 C17 C15 -0.4(8) . . . . ?
C33 C41 C47 C39 9(2) . . . . ?
C34 N2 C24 C10 71.1(4) . . . . ?
C34 N2 C24 C29 -109.3(4) . . . . ?
C34 C44 C54 C23 105.8(13) . . . . ?
C34 C44 C54 C33 -78.0(13) . . . . ?
C35 C31 C52 C40 1.6(7) . . . . ?
C37 C2 C32 C4 -172.8(4) . . . . ?
C37 C2 C32 C7 1.0(6) . . . . ?
C37 C15 C17 C7 0.4(8) . . . . ?
C38 C36 C50 C12 -0.9(5) . . . . ?
C39 C23 C54 C33 8(2) . . . . ?
C39 C23 C54 C44 -176.3(14) . . . . ?
C40 C4 C6 O1 44.6(4) . . . . ?
C40 C4 C6 N1 -135.3(3) . . . . ?
C40 C4 C32 C2 -132.2(4) . . . . ?
C40 C4 C32 C7 54.0(4) . . . . ?
C40 C9 C45 C35 -0.4(7) . . . . ?
C41 C33 C54 C23 -1(2) . . . . ?
C41 C33 C54 C44 -176.9(11) . . . . ?
C43 C5 C11 C19 1.8(12) . . . . ?
C43 C21 C27 C19 1.8(8) . . . . ?
C43 C21 C27 C44 175.8(5) . . . . ?
C44 C3 C13 C49 163.8(18) . . . . ?
C44 C3 C25 C51 176.7(18) . . . . ?
C45 C9 C40 C4 178.1(4) . . . . ?
C45 C9 C40 C52 0.9(6) . . . . ?
C48 C12 C50 C36 -177.7(3) . . . . ?
C50 C12 C48 C29 177.8(3) . . . . ?
C50 C36 C38 C18 1.7(5) . . . . ?
C52 C31 C35 C45 -1.1(8) . . . . ?
C54 C23 C39 C47 -6(3) . . . . ?
C54 C33 C41 C47 -7(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.104 0.500 559.3 128.7 ?
2 0.500 0.604 0.500 559.3 128.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.764
_oxdiff_exptl_absorpt_empirical_full_min 0.572
####################################################################### 
# 
# 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_linzg-1219_auto
_database_code_depnum_ccdc_archive 'CCDC 2336505'
loop_
_audit_author_name
_audit_author_address
R-NDBD-Ph-base
;Lanzhou University
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C48 H34 Br2 N2 O4), 2(H2 O)'
_chemical_formula_sum            'C96 H70 Br4 N4 O10'
_chemical_formula_weight         1759.20
_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'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.42669(14)
_cell_length_b                   12.40814(15)
_cell_length_c                   18.05325(18)
_cell_angle_alpha                79.3587(9)
_cell_angle_beta                 81.0124(10)
_cell_angle_gamma                87.8419(10)
_cell_volume                     2267.21(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    42888
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.1270
_cell_measurement_theta_min      2.5220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67957
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.403
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  13.00   0.50    0.08    --   20.00  97.00-137.29   52
  2  ω     -1.00  24.00   0.50    0.08    --   32.00  91.00 -78.90   50
  3  ω    -24.00   4.00   0.50    0.08    --   12.00 100.00  43.78   56
  4  ω      6.00  31.00   0.50    0.08    --   40.00  92.00   6.20   50
  5  ω      8.00  33.00   0.50    0.08    --   40.00  89.00 101.55   50
  6  ω     75.00 101.00   0.50    0.08    --   45.30 164.00 -49.00   52
  7  ω     87.00 130.00   0.50    0.08    --   56.00  78.00  55.63   86
  8  ω    112.00 138.00   0.50    0.08    --   64.00  78.00  61.90   52
  9  ω     37.00  70.00   0.50    0.08    --   64.00  78.00 128.48   66
 10  ω     45.00  70.00   0.50    0.08    --   72.00  78.00 133.98   50
 11  ω     30.00  56.00   0.50    0.08    --   56.00  78.00  55.63   52
 12  ω     37.00  69.00   0.50    0.08    --   64.00  78.00  61.90   64
 13  ω     41.00  89.00   0.50    0.08    --   68.00  77.00 -40.07   96
 14  ω     47.00  79.00   0.50    0.08    --   72.00  78.00 -67.00   64
 15  ω     33.00  88.00   0.50    0.08    --   60.00  78.00-126.10  110
 16  ω     29.00  60.00   0.50    0.08    --   56.00  77.00 -85.79   62
 17  ω     37.00  63.00   0.50    0.08    --   60.00  76.00 -64.48   52
 18  ω     78.00 124.00   0.50    0.08    --   52.00  75.00-145.36   92
 19  ω     38.00  69.00   0.50    0.08    --   64.00  76.00  10.69   62
 20  ω     38.00  69.00   0.50    0.08    --   64.00  76.00  86.96   62
 21  ω     38.00  78.00   0.50    0.08    --   64.00  76.00 162.72   80
 22  ω     47.00  72.00   0.50    0.08    --   72.00  76.00 166.58   50
 23  ω     73.00 123.00   0.50    0.08    --   56.00  75.00   1.15  100
 24  ω     34.00  68.00   0.50    0.08    --   56.00  75.00   1.15   68
 25  ω     27.00  81.00   0.50    0.08    --   45.30  37.00-150.00  108
 26  ω     29.00  55.00   0.50    0.08    --   52.00  75.00-145.36   52
 27  ω     39.00  70.00   0.50    0.08    --   64.00  74.00-157.73   62
 28  ω     60.00  86.00   0.50    0.34    --  109.64 164.00 -49.00   52
 29  ω    102.00 152.00   0.50    0.34    --  109.64 164.00 -49.00  100
 30  ω     88.00 114.00   0.50    0.34    --  109.64 116.00 162.00   52
 31  ω    128.00 153.00   0.50    0.34    --  109.64 116.00 162.00   50
 32  ω     37.00  68.00   0.50    0.34    --  109.64 -61.00  90.00   62
 33  ω     36.00  62.00   0.50    0.34    --  109.64 -61.00 120.00   52
 34  ω     43.00  68.00   0.50    0.34    --  109.64 -61.00  60.00   50
 35  ω    -31.00  22.00   0.50    0.08    --   45.30 -19.00-150.00  106
 36  ω     81.00 107.00   0.50    0.08    --   45.30-164.00 -74.00   52
 37  ω     39.00 109.00   0.50    0.34    --  109.64-125.00  30.00  140
 38  ω     63.00  88.00   0.50    0.34    --  109.64-164.00 -74.00   50
 39  ω     40.00 108.00   0.50    0.34    --  109.64-125.00 -90.00  136
 40  ω     45.00  89.00   0.50    0.34    --  109.64-125.00 -60.00   88
 41  ω     70.00  96.00   0.50    0.34    --  109.64-116.00  73.00   52
 42  ω     36.00  62.00   0.50    0.08    --   45.30-116.00  73.00   52
 43  ω    -41.00 -16.00   0.50    0.08    --  -44.00 -82.00 129.61   50
 44  ω    -39.00 -14.00   0.50    0.08    --  -48.00 -91.00  74.18   50
 45  ω    -41.00 -16.00   0.50    0.08    --  -44.00 -82.00   5.60   50
 46  ω    -40.00 -14.00   0.50    0.08    --  -48.00 -91.00 -19.25   52
 47  ω    -40.00 -14.00   0.50    0.08    --  -48.00 -91.00-129.60   52
 48  ω   -108.00 -56.00   0.50    0.08    --  -45.30-164.00 -74.00  104
 49  ω   -112.00 -44.00   0.50    0.08    --  -72.00 -78.00 -31.09  136
 50  ω   -173.00 -74.00   0.50    0.34    -- -100.00 -78.00 -90.86  198
 51  ω   -135.00 -64.00   0.50    0.34    --  -92.00 -78.00-151.98  142
 52  ω   -174.00 -73.00   0.50    0.34    -- -100.00 -78.00-108.27  202
 53  ω    -84.00 -58.00   0.50    0.34    --  -84.00 -77.00  80.59   52
 54  ω   -144.00 -74.00   0.50    0.34    -- -100.00 -77.00 133.97  140
 55  ω   -166.00 -64.00   0.50    0.34    --  -92.00 -78.00 162.65  204
 56  ω   -171.00 -73.00   0.50    0.34    -- -100.00 -77.00 151.61  196
 57  ω   -160.00 -61.00   0.50    0.34    --  -88.00 -77.00  33.14  198
 58  ω   -120.00 -73.00   0.50    0.34    -- -100.00 -77.00  60.00   94
 59  ω   -171.00-146.00   0.50    0.34    -- -100.00 -77.00  60.00   50
 60  ω   -155.00-118.00   0.50    0.34    --  -96.00 -76.00  30.99   74
 61  ω    -94.00 -69.00   0.50    0.34    --  -96.00 -76.00  30.99   50
 62  ω   -158.00 -74.00   0.50    0.34    -- -100.00 -77.00   5.67  168
 63  ω   -145.00-119.00   0.50    0.34    --  -88.00 -76.00 101.30   52
 64  ω    -91.00 -65.00   0.50    0.34    --  -92.00 -76.00 -23.24   52
 65  ω    -96.00 -69.00   0.50    0.34    --  -96.00 -76.00 -80.95   54
 66  ω   -161.00-107.00   0.50    0.34    --  -96.00 -76.00 -80.95  108
 67  ω   -150.00-115.00   0.50    0.34    --  -92.00 -76.00 -23.24   70
 68  ω    -87.00 -61.00   0.50    0.34    --  -88.00 -76.00-106.29   52
 69  ω    -83.00 -53.00   0.50    0.34    --  -80.00 -76.00-146.43   60
 70  ω    -98.00 -73.00   0.50    0.34    -- -100.00 -76.00-176.94   50
 71  ω   -166.00 -73.00   0.50    0.34    -- -100.00 -76.00-140.17  186
 72  ω   -166.00 -67.00   0.50    0.34    --  -92.00 -75.00-169.46  198
 73  ω    -91.00 -66.00   0.50    0.34    --  -92.00 -76.00 -64.16   50
 74  ω    -87.00 -61.00   0.50    0.34    --  -88.00 -76.00 101.30   52
 75  ω    -95.00 -66.00   0.50    0.34    --  -92.00 -75.00 103.26   58
 76  ω    -93.00 -58.00   0.50    0.34    --  -84.00 -75.00 115.67   70
 77  ω    -79.00 -50.00   0.50    0.08    --  -76.00 -75.00 159.62   58
 78  ω   -163.00-103.00   0.50    0.34    --  -92.00 -75.00 103.26  120
 79  ω    -99.00 -66.00   0.50    0.34    --  -92.00 -74.00  57.55   66
 80  ω    -72.00 -46.00   0.50    0.08    --  -72.00 -74.00  46.56   52
 81  ω    -88.00 -62.00   0.50    0.34    --  -88.00 -74.00 135.27   52
 82  ω    -96.00 -66.00   0.50    0.34    --  -92.00 -74.00  70.63   60
 83  ω   -154.00-128.00   0.50    0.34    --  -92.00 -73.00   8.11   52
 84  ω   -154.00 -75.00   0.50    0.34    -- -100.00 -74.00 -34.95  158
 85  ω    -80.00 -46.00   0.50    0.08    --  -72.00 -74.00-137.11   68
 86  ω    -88.00 -63.00   0.50    0.34    --  -88.00 -73.00 -90.25   50
 87  ω    -83.00 -50.00   0.50    0.08    --  -76.00 -74.00 -53.72   66
 88  ω    -92.00 -67.00   0.50    0.34    --  -92.00 -73.00   8.11   50
 89  ω    -77.00 -51.00   0.50    0.08    --  -76.00 -73.00  21.41   52
 90  ω    -84.00 -47.00   0.50    0.08    --  -72.00 -71.00   0.47   74
 91  ω    -97.00 -63.00   0.50    0.34    --  -88.00 -73.00  -8.45   68
 92  ω   -160.00 -63.00   0.50    0.34    --  -88.00 -73.00 -46.01  194
 93  ω   -164.00 -69.00   0.50    0.34    --  -92.00 -67.00 -66.06  190
 94  ω    -74.00 -45.00   0.50    0.08    --  -68.00 -70.00-122.42   58
 95  ω   -105.00 -45.00   0.50    0.08    --  -68.00 -69.00  67.60  120
 96  ω    -85.00 -47.00   0.50    0.08    --  -72.00 -71.00 176.93   76
 97  ω   -136.00 -78.00   0.50    0.34    -- -100.00 -64.00  81.83  116
 98  ω   -164.00-139.00   0.50    0.34    -- -100.00 -64.00  81.83   50
 99  ω   -167.00 -88.00   0.50    0.34    -- -100.00-116.00  73.00  158
100  ω   -130.00-105.00   0.50    0.34    -- -100.00-164.00 -74.00   50
101  ω    -69.00 -31.00   0.50    0.34    -- -100.00  61.00-180.00   76
102  ω   -114.00 -80.00   0.50    0.08    --  -45.30 164.00 -49.00   68
103  ω   -106.00 -26.00   0.50    0.34    -- -100.00  77.00   0.00  160
104  ω    -88.00 -21.00   0.50    0.08    --  -45.30 116.00 162.00  134
105  ω   -109.00 -78.00   0.50    0.34    -- -100.00 116.00 162.00   62
106  ω   -111.00 -62.00   0.50    0.34    -- -100.00 125.00  90.00   98
107  ω    -92.00 -58.00   0.50    0.34    -- -100.00 125.00  60.00   68
108  ω   -112.00 -48.00   0.50    0.34    -- -100.00 125.00  30.00  128
109  ω    -80.00 -54.00   0.50    0.34    -- -100.00 164.00 -49.00   52
110  ω    -69.00 -43.00   0.50    0.34    -- -100.00 125.00 -90.00   52
111  ω   -112.00 -73.00   0.50    0.34    -- -100.00 125.00 -90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0881293000
_diffrn_orient_matrix_UB_12      -0.0968291000
_diffrn_orient_matrix_UB_13      0.0406539000
_diffrn_orient_matrix_UB_21      -0.0008821000
_diffrn_orient_matrix_UB_22      -0.0368721000
_diffrn_orient_matrix_UB_23      -0.0768564000
_diffrn_orient_matrix_UB_31      0.1208758000
_diffrn_orient_matrix_UB_32      -0.0722850000
_diffrn_orient_matrix_UB_33      0.0125556000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.849
_reflns_number_gt                16065
_reflns_number_total             17016
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 7024 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         17016
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O01C(H01A,H01C), O01O(H01D,H01E)
2.b Aromatic/amide H refined with riding coordinates:
 N00D(H00D), N00E(H00E), N00F(H00F), N00G(H00G), C00Q(H00Q), C00V(H00V),
 C00X(H00X), C011(H011), C013(H013), C014(H014), C016(H016), C017(H017),
 C01B(H01B), C01H(H01H), C01I(H01I), C01L(H01L), C01M(H01M), C01P(H01P),
 C01Q(H01Q), C01S(H01S), C01U(H01U), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C022(H022), C024(H024), C025(H025), C026(H026), C027(H027),
 C029(H029), C02A(H02A), C02C(H02C), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02M(H02M), C02N(H02N),
 C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T),
 C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z),
 C030(H030), C031(H031), C033(H033), C035(H035), C036(H036), C037(H037),
 C038(H038), C039(H039), C03B(H03B), C03C(H03C)
2.c Idealised tetrahedral OH refined as rotating group:
 O005(H005), O008(H008), O009(H009), O00I(H00I)
;
_atom_sites_solution_hydrogens   mixed
_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
Br01 Br 0.83507(6) 1.01686(5) 0.31468(3) 0.04655(17) Uani 1 1 d . . . . .
Br02 Br 1.26224(6) 0.00678(6) 0.64402(4) 0.04944(18) Uani 1 1 d . . . . .
Br03 Br 0.93954(8) 0.03781(6) 0.08155(5) 0.0612(2) Uani 1 1 d . . . . .
Br04 Br 0.20768(7) 0.94266(7) 0.89821(5) 0.0612(2) Uani 1 1 d . . . . .
O005 O 0.8384(3) 0.5288(3) 0.5231(2) 0.0351(8) Uani 1 1 d . . . . .
H005 H 0.907279 0.508331 0.498464 0.053 Uiso 1 1 calc R U . . .
O006 O 1.0335(4) 0.4950(4) 0.4122(2) 0.0376(8) Uani 1 1 d . . . . .
O007 O 0.5030(4) 0.5523(4) 0.5162(2) 0.0399(9) Uani 1 1 d . . . . .
O008 O 1.3714(3) 0.5169(3) 0.4046(2) 0.0310(7) Uani 1 1 d . . . . .
H008 H 1.421114 0.515883 0.437133 0.047 Uiso 1 1 calc R U . . .
O009 O 0.7006(4) 0.5527(4) 0.8760(2) 0.0379(8) Uani 1 1 d . . . . .
H009 H 0.667319 0.511020 0.915931 0.057 Uiso 1 1 calc R U . . .
O00C O 1.6572(4) 0.3547(4) 0.1578(3) 0.0457(10) Uani 1 1 d . . . . .
N00D N 1.2111(4) 0.4471(3) 0.3352(3) 0.0285(8) Uani 1 1 d . . . . .
H00D H 1.295679 0.454569 0.322583 0.034 Uiso 1 1 calc R U . . .
N00E N 0.7995(4) 0.6855(4) 0.7592(2) 0.0300(9) Uani 1 1 d . . . . .
H00E H 0.719893 0.660932 0.774349 0.036 Uiso 1 1 calc R U . . .
N00F N 1.4485(4) 0.2938(4) 0.1907(3) 0.0332(9) Uani 1 1 d . . . . .
H00F H 1.376936 0.289975 0.171122 0.040 Uiso 1 1 calc R U . . .
N00G N 0.6341(4) 0.5846(4) 0.5988(3) 0.0282(8) Uani 1 1 d . . . . .
H00G H 0.713199 0.574229 0.610241 0.034 Uiso 1 1 calc R U . . .
O00H O 0.9979(4) 0.6818(5) 0.7997(3) 0.0516(12) Uani 1 1 d . . . . .
O00I O 1.6504(4) 0.4115(4) 0.0158(3) 0.0493(11) Uani 1 1 d . . . . .
H00I H 1.701044 0.360858 0.004330 0.074 Uiso 1 1 calc R U . . .
C00J C 0.7445(5) 0.8273(4) 0.5670(3) 0.0250(9) Uani 1 1 d . . . . .
C00K C 0.7213(5) 0.7673(4) 0.6440(3) 0.0253(9) Uani 1 1 d . . . . .
C00L C 1.3025(5) 0.1948(4) 0.3909(3) 0.0273(9) Uani 1 1 d . . . . .
C00M C 0.8237(5) 0.7485(4) 0.6850(3) 0.0276(9) Uani 1 1 d . . . . .
C00N C 0.8712(5) 0.8662(4) 0.5358(3) 0.0310(10) Uani 1 1 d . . . . .
C00O C 1.2002(5) 0.2877(4) 0.2790(3) 0.0261(9) Uani 1 1 d . . . . .
C00P C 1.3174(5) 0.2445(4) 0.3121(3) 0.0271(9) Uani 1 1 d . . . . .
C00Q C 1.5396(5) 0.1721(5) 0.3784(3) 0.0342(11) Uani 1 1 d . . . . .
H00Q H 1.615423 0.151068 0.400871 0.041 Uiso 1 1 calc R U . . .
C00R C 1.4402(5) 0.2531(4) 0.2690(3) 0.0286(10) Uani 1 1 d . . . . .
C00S C 0.7292(5) 0.4962(4) 0.4935(3) 0.0325(11) Uani 1 1 d . . . . .
C00T C 1.1511(5) 0.4938(4) 0.3934(3) 0.0276(9) Uani 1 1 d . . . . .
C00U C 0.5877(4) 0.7247(4) 0.6752(3) 0.0244(9) Uani 1 1 d . . . . .
C00V C 0.8958(5) 0.9243(4) 0.4596(3) 0.0332(11) Uani 1 1 d . . . . .
H00V H 0.980019 0.951630 0.438273 0.040 Uiso 1 1 calc R U . . .
C00W C 1.2284(5) 0.6712(4) 0.4194(3) 0.0312(10) Uani 1 1 d . . . . .
C00X C 0.6464(5) 0.8477(4) 0.5198(3) 0.0304(10) Uani 1 1 d . . . . .
H00X H 0.560730 0.823002 0.539961 0.036 Uiso 1 1 calc R U . . .
C00Y C 1.5529(5) 0.3385(5) 0.1408(3) 0.0343(11) Uani 1 1 d . . . . .
C00Z C 1.2086(5) 0.4944(4) 0.5200(3) 0.0311(10) Uani 1 1 d . . . . .
C010 C 1.1389(5) 0.2275(4) 0.2333(3) 0.0268(9) Uani 1 1 d . . . . .
C011 C 1.5512(5) 0.2172(5) 0.3037(3) 0.0321(10) Uani 1 1 d . . . . .
H011 H 1.634931 0.225133 0.273856 0.039 Uiso 1 1 calc R U . . .
C012 C 1.1451(5) 0.3860(4) 0.2926(3) 0.0266(9) Uani 1 1 d . . . . .
C013 C 0.9506(5) 0.7896(5) 0.6532(3) 0.0338(11) Uani 1 1 d . . . . .
H013 H 1.019383 0.776624 0.682655 0.041 Uiso 1 1 calc R U . . .
C014 C 1.1895(5) 0.1262(4) 0.2156(3) 0.0317(10) Uani 1 1 d . . . . .
H014 H 1.265788 0.096082 0.234466 0.038 Uiso 1 1 calc R U . . .
C015 C 0.3265(6) 0.8756(5) 0.8275(3) 0.0398(13) Uani 1 1 d . . . . .
C016 C 0.9725(5) 0.8469(5) 0.5813(3) 0.0341(11) Uani 1 1 d . . . . .
H016 H 1.056742 0.874741 0.560754 0.041 Uiso 1 1 calc R U . . .
C017 C 1.1672(6) 0.1289(5) 0.5122(3) 0.0358(11) Uani 1 1 d . . . . .
H017 H 1.084279 0.121038 0.542976 0.043 Uiso 1 1 calc R U . . .
C018 C 0.5012(5) 0.7773(4) 0.7274(3) 0.0267(9) Uani 1 1 d . . . . .
C019 C 1.2804(6) 0.0873(4) 0.5424(3) 0.0355(11) Uani 1 1 d . . . . .
C01A C 0.5437(5) 0.6382(4) 0.6475(3) 0.0285(10) Uani 1 1 d . . . . .
C01B C 1.1799(5) 0.1806(4) 0.4379(3) 0.0312(10) Uani 1 1 d . . . . .
H01B H 1.104353 0.207887 0.417008 0.037 Uiso 1 1 calc R U . . .
O01C O 0.3815(10) 0.2071(5) 0.7892(4) 0.088(2) Uani 1 1 d G . . . .
H01A H 0.407535 0.266078 0.801861 0.132 Uiso 1 1 d G U . . .
H01C H 0.297096 0.207254 0.794763 0.132 Uiso 1 1 d G U . . .
C01D C 1.2431(5) 0.5461(4) 0.4358(3) 0.0292(10) Uani 1 1 d . . . . .
C01E C 0.6097(5) 0.5483(4) 0.5371(3) 0.0313(10) Uani 1 1 d . . . . .
C01F C 0.7956(6) 0.9405(5) 0.4170(3) 0.0365(11) Uani 1 1 d . . . . .
C01G C 1.4147(5) 0.1554(4) 0.4242(3) 0.0291(10) Uani 1 1 d . . . . .
C01H C 1.1212(6) 0.5441(5) 0.5693(3) 0.0365(11) Uani 1 1 d . . . . .
H01H H 1.081820 0.612032 0.550842 0.044 Uiso 1 1 calc R U . . .
C01I C 0.9617(5) 0.2098(5) 0.1615(3) 0.0342(11) Uani 1 1 d . . . . .
H01I H 0.882890 0.235575 0.143951 0.041 Uiso 1 1 calc R U . . .
C01J C 0.7171(5) 0.3709(4) 0.5128(3) 0.0326(10) Uani 1 1 d . . . . .
C01K C 1.0220(5) 0.2694(4) 0.2060(3) 0.0306(10) Uani 1 1 d . . . . .
C01L C 0.6719(6) 0.9020(5) 0.4459(3) 0.0355(11) Uani 1 1 d . . . . .
H01L H 0.605177 0.913137 0.414933 0.043 Uiso 1 1 calc R U . . .
C01M C 1.1296(6) 0.0714(5) 0.1717(3) 0.0357(11) Uani 1 1 d . . . . .
H01M H 1.164094 0.003625 0.159858 0.043 Uiso 1 1 calc R U . . .
C01N C 1.4260(6) 0.4525(5) 0.0415(4) 0.0453(14) Uani 1 1 d . . . . .
O01O O 0.5626(12) 0.3804(6) 0.7871(4) 0.097(3) Uani 1 1 d G . . . .
H01D H 0.523362 0.421406 0.818155 0.146 Uiso 1 1 d G U . . .
H01E H 0.634839 0.355157 0.802345 0.146 Uiso 1 1 d G U . . .
C01P C 1.2621(6) 0.3925(5) 0.5469(3) 0.0385(12) Uani 1 1 d . . . . .
H01P H 1.320406 0.356266 0.513442 0.046 Uiso 1 1 calc R U . . .
C01Q C 0.8124(6) 0.3087(5) 0.4752(4) 0.0421(13) Uani 1 1 d . . . . .
H01Q H 0.876801 0.344053 0.436092 0.050 Uiso 1 1 calc R U . . .
C01R C 1.5310(6) 0.3659(5) 0.0564(3) 0.0393(12) Uani 1 1 d . . . . .
C01S C 0.4132(5) 0.6011(5) 0.6692(3) 0.0325(11) Uani 1 1 d . . . . .
H01S H 0.384580 0.541275 0.650162 0.039 Uiso 1 1 calc R U . . .
C01T C 1.5097(6) 0.2579(5) 0.0317(3) 0.0401(13) Uani 1 1 d . . . . .
C01U C 1.2962(6) 0.7311(5) 0.4593(4) 0.0389(12) Uani 1 1 d . . . . .
H01U H 1.342126 0.694053 0.498194 0.047 Uiso 1 1 calc R U . . .
C01V C 0.7941(6) 0.6739(5) 0.9432(3) 0.0405(13) Uani 1 1 d . . . . .
C01W C 0.8838(5) 0.6580(5) 0.8104(3) 0.0347(11) Uani 1 1 d . . . . .
C01X C 0.5395(5) 0.8646(5) 0.7585(3) 0.0348(11) Uani 1 1 d . . . . .
H01X H 0.626136 0.890406 0.744735 0.042 Uiso 1 1 calc R U . . .
C01Y C 0.2837(5) 0.7916(5) 0.7997(3) 0.0336(11) Uani 1 1 d . . . . .
H01Y H 0.196261 0.768115 0.814252 0.040 Uiso 1 1 calc R U . . .
C01Z C 0.9691(5) 0.3703(5) 0.2243(3) 0.0348(11) Uani 1 1 d . . . . .
H01Z H 0.890760 0.398129 0.207082 0.042 Uiso 1 1 calc R U . . .
C020 C 1.1595(6) 0.7266(5) 0.3642(3) 0.0376(12) Uani 1 1 d . . . . .
H020 H 1.111605 0.686687 0.337815 0.045 Uiso 1 1 calc R U . . .
C021 C 1.0175(6) 0.1156(5) 0.1444(3) 0.0377(12) Uani 1 1 d . . . . .
C022 C 1.0299(5) 0.4277(4) 0.2666(3) 0.0329(10) Uani 1 1 d . . . . .
H022 H 0.994287 0.495226 0.278275 0.039 Uiso 1 1 calc R U . . .
C023 C 0.8201(5) 0.5923(5) 0.8872(3) 0.0362(11) Uani 1 1 d . . . . .
C024 C 0.4541(6) 0.9133(5) 0.8085(4) 0.0405(13) Uani 1 1 d . . . . .
H024 H 0.481198 0.971635 0.829766 0.049 Uiso 1 1 calc R U . . .
C025 C 0.6256(7) 0.3175(5) 0.5698(4) 0.0434(13) Uani 1 1 d . . . . .
H025 H 0.561816 0.359155 0.596280 0.052 Uiso 1 1 calc R U . . .
C026 C 0.8121(6) 0.1958(5) 0.4954(5) 0.0487(16) Uani 1 1 d . . . . .
H026 H 0.877025 0.153971 0.470004 0.058 Uiso 1 1 calc R U . . .
C027 C 0.3299(5) 0.6529(4) 0.7179(3) 0.0309(10) Uani 1 1 d . . . . .
H027 H 0.242153 0.629671 0.730970 0.037 Uiso 1 1 calc R U . . .
C028 C 0.7347(5) 0.5444(5) 0.4088(3) 0.0365(12) Uani 1 1 d . . . . .
C029 C 1.0904(7) 0.4957(6) 0.6455(4) 0.0486(15) Uani 1 1 d . . . . .
H029 H 1.032342 0.531381 0.679439 0.058 Uiso 1 1 calc R U . . .
C02A C 0.7187(7) 0.1426(5) 0.5521(4) 0.0492(15) Uani 1 1 d . . . . .
H02A H 0.718694 0.064897 0.565439 0.059 Uiso 1 1 calc R U . . .
C02B C 0.3698(5) 0.7393(4) 0.7491(3) 0.0288(10) Uani 1 1 d . . . . .
C02C C 1.1602(7) 0.8413(5) 0.3473(4) 0.0457(14) Uani 1 1 d . . . . .
H02C H 1.113111 0.878991 0.309200 0.055 Uiso 1 1 calc R U . . .
C02E C 1.3760(8) 0.5152(6) 0.0948(5) 0.0555(17) Uani 1 1 d . . . . .
H02E H 1.399565 0.500918 0.144498 0.067 Uiso 1 1 calc R U . . .
C02F C 0.7936(6) 0.6460(5) 0.3793(4) 0.0429(13) Uani 1 1 d . . . . .
H02F H 0.827961 0.685236 0.412130 0.051 Uiso 1 1 calc R U . . .
C02G C 0.6251(8) 0.2049(5) 0.5891(4) 0.0519(16) Uani 1 1 d . . . . .
H02G H 0.560199 0.169590 0.627990 0.062 Uiso 1 1 calc R U . . .
C02H C 0.6809(6) 0.4915(5) 0.3600(4) 0.0417(13) Uani 1 1 d . . . . .
H02H H 0.638420 0.423507 0.379687 0.050 Uiso 1 1 calc R U . . .
C02I C 1.2297(7) 0.9003(5) 0.3861(4) 0.0502(17) Uani 1 1 d . . . . .
H02I H 1.231054 0.978122 0.373815 0.060 Uiso 1 1 calc R U . . .
C02J C 1.1448(8) 0.3954(6) 0.6715(4) 0.0533(17) Uani 1 1 d . . . . .
H02J H 1.123576 0.361432 0.723491 0.064 Uiso 1 1 calc R U . . .
C02K C 1.2955(7) 0.8466(5) 0.4415(4) 0.0468(15) Uani 1 1 d . . . . .
H02K H 1.341497 0.887347 0.468378 0.056 Uiso 1 1 calc R U . . .
C02L C 0.9078(6) 0.4965(6) 0.9124(4) 0.0423(13) Uani 1 1 d . . . . .
C02M C 1.2294(8) 0.3451(5) 0.6224(4) 0.0520(16) Uani 1 1 d . . . . .
H02M H 1.266356 0.276085 0.640848 0.062 Uiso 1 1 calc R U . . .
C02N C 1.3848(7) 0.2197(6) 0.0320(4) 0.0484(15) Uani 1 1 d . . . . .
H02N H 1.310850 0.263034 0.045781 0.058 Uiso 1 1 calc R U . . .
C02O C 0.8953(8) 0.7296(6) 0.9599(5) 0.0553(17) Uani 1 1 d . . . . .
H02O H 0.981137 0.719019 0.935415 0.066 Uiso 1 1 calc R U . . .
C02P C 1.3945(8) 0.4770(7) -0.0319(5) 0.0616(19) Uani 1 1 d . . . . .
H02P H 1.431455 0.435330 -0.069235 0.074 Uiso 1 1 calc R U . . .
C02Q C 1.4012(5) 0.1001(4) 0.5000(3) 0.0338(11) Uani 1 1 d . . . . .
H02Q H 1.475510 0.071648 0.521753 0.041 Uiso 1 1 calc R U . . .
C02R C 0.8019(9) 0.6889(7) 0.3032(5) 0.0588(18) Uani 1 1 d . . . . .
H02R H 0.844104 0.757048 0.283485 0.071 Uiso 1 1 calc R U . . .
C02S C 0.7492(8) 0.6342(7) 0.2540(4) 0.0603(19) Uani 1 1 d . . . . .
H02S H 0.755584 0.664316 0.201234 0.072 Uiso 1 1 calc R U . . .
C02T C 0.9311(9) 0.4184(7) 0.8670(4) 0.0625(19) Uani 1 1 d . . . . .
H02T H 0.896847 0.428924 0.820335 0.075 Uiso 1 1 calc R U . . .
C02U C 0.6663(7) 0.6932(6) 0.9769(4) 0.0499(15) Uani 1 1 d . . . . .
H02U H 0.594694 0.660339 0.963180 0.060 Uiso 1 1 calc R U . . .
C02V C 1.3691(8) 0.1188(7) 0.0124(4) 0.0571(18) Uani 1 1 d . . . . .
H02V H 1.284153 0.094484 0.011541 0.069 Uiso 1 1 calc R U . . .
C02W C 1.6141(8) 0.1908(7) 0.0130(4) 0.0565(17) Uani 1 1 d . . . . .
H02W H 1.699672 0.215621 0.011591 0.068 Uiso 1 1 calc R U . . .
C02X C 0.6875(7) 0.5349(7) 0.2838(4) 0.0519(16) Uani 1 1 d . . . . .
H02X H 0.649830 0.497029 0.251437 0.062 Uiso 1 1 calc R U . . .
C02Y C 1.4754(11) 0.0523(7) -0.0062(5) 0.069(2) Uani 1 1 d . . . . .
H02Y H 1.463729 -0.016312 -0.020248 0.082 Uiso 1 1 calc R U . . .
C02Z C 0.9611(7) 0.4800(6) 0.9800(4) 0.0514(16) Uani 1 1 d . . . . .
H02Z H 0.943386 0.531510 1.013229 0.062 Uiso 1 1 calc R U . . .
C030 C 1.0388(8) 0.3906(7) 0.9992(5) 0.063(2) Uani 1 1 d . . . . .
H030 H 1.077177 0.382234 1.044289 0.075 Uiso 1 1 calc R U . . .
C031 C 0.8741(10) 0.7999(8) 1.0112(5) 0.071(2) Uani 1 1 d . . . . .
H031 H 0.944354 0.838597 1.021473 0.085 Uiso 1 1 calc R U . . .
C033 C 1.3105(10) 0.5610(8) -0.0499(6) 0.074(3) Uani 1 1 d . . . . .
H033 H 1.289349 0.576709 -0.100142 0.089 Uiso 1 1 calc R U . . .
C035 C 1.5966(11) 0.0879(9) -0.0036(6) 0.079(3) Uani 1 1 d . . . . .
H035 H 1.669845 0.041793 -0.013391 0.094 Uiso 1 1 calc R U . . .
C036 C 1.2570(9) 0.6220(7) 0.0004(7) 0.078(3) Uani 1 1 d . . . . .
H036 H 1.197457 0.679072 -0.013797 0.094 Uiso 1 1 calc R U . . .
C037 C 1.2884(10) 0.6019(7) 0.0739(8) 0.082(3) Uani 1 1 d . . . . .
H037 H 1.251410 0.645779 0.109817 0.099 Uiso 1 1 calc R U . . .
C038 C 0.7470(11) 0.8140(8) 1.0485(5) 0.071(2) Uani 1 1 d . . . . .
H038 H 0.731927 0.859900 1.085671 0.085 Uiso 1 1 calc R U . . .
C039 C 1.0036(12) 0.3244(8) 0.8875(5) 0.080(3) Uani 1 1 d . . . . .
H039 H 1.013441 0.268828 0.857174 0.096 Uiso 1 1 calc R U . . .
C03B C 0.6471(10) 0.7627(7) 1.0316(6) 0.070(2) Uani 1 1 d . . . . .
H03B H 0.561824 0.773324 1.056938 0.085 Uiso 1 1 calc R U . . .
C03C C 1.0612(10) 0.3124(9) 0.9526(7) 0.084(3) Uani 1 1 d . . . . .
H03C H 1.115775 0.250944 0.965412 0.101 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C01F 1.903(6) . ?
Br02 C019 1.905(6) . ?
Br03 C021 1.905(5) . ?
Br04 C015 1.917(6) . ?
O005 H005 0.8400 . ?
O005 C00S 1.432(6) . ?
O006 C00T 1.220(7) . ?
O007 C01E 1.226(7) . ?
O008 H008 0.8400 . ?
O008 C01D 1.428(6) . ?
O009 H009 0.8400 . ?
O009 C023 1.413(6) . ?
O00C C00Y 1.209(7) . ?
N00D H00D 0.8800 . ?
N00D C00T 1.351(6) . ?
N00D C012 1.434(6) . ?
N00E H00E 0.8800 . ?
N00E C00M 1.411(7) . ?
N00E C01W 1.363(7) . ?
N00F H00F 0.8800 . ?
N00F C00R 1.402(7) . ?
N00F C00Y 1.363(7) . ?
N00G H00G 0.8800 . ?
N00G C01A 1.419(6) . ?
N00G C01E 1.339(7) . ?
O00H C01W 1.213(7) . ?
O00I H00I 0.8400 . ?
O00I C01R 1.422(6) . ?
C00J C00K 1.440(7) . ?
C00J C00N 1.418(7) . ?
C00J C00X 1.417(7) . ?
C00K C00M 1.381(7) . ?
C00K C00U 1.496(6) . ?
C00L C00P 1.428(7) . ?
C00L C01B 1.416(7) . ?
C00L C01G 1.427(7) . ?
C00M C013 1.430(7) . ?
C00N C00V 1.420(8) . ?
C00N C016 1.424(8) . ?
C00O C00P 1.483(7) . ?
C00O C010 1.440(6) . ?
C00O C012 1.376(7) . ?
C00P C00R 1.388(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.351(8) . ?
C00Q C01G 1.429(7) . ?
C00R C011 1.418(7) . ?
C00S C01E 1.552(7) . ?
C00S C01J 1.535(8) . ?
C00S C028 1.529(8) . ?
C00T C01D 1.544(6) . ?
C00U C018 1.429(7) . ?
C00U C01A 1.385(7) . ?
C00V H00V 0.9500 . ?
C00V C01F 1.380(9) . ?
C00W C01D 1.531(7) . ?
C00W C01U 1.403(8) . ?
C00W C020 1.383(9) . ?
C00X H00X 0.9500 . ?
C00X C01L 1.369(8) . ?
C00Y C01R 1.549(8) . ?
C00Z C01D 1.529(8) . ?
C00Z C01H 1.382(8) . ?
C00Z C01P 1.396(8) . ?
C010 C014 1.416(7) . ?
C010 C01K 1.430(7) . ?
C011 H011 0.9500 . ?
C012 C022 1.403(8) . ?
C013 H013 0.9500 . ?
C013 C016 1.349(8) . ?
C014 H014 0.9500 . ?
C014 C01M 1.367(8) . ?
C015 C01Y 1.355(8) . ?
C015 C024 1.397(8) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C019 1.418(9) . ?
C017 C01B 1.364(8) . ?
C018 C01X 1.407(7) . ?
C018 C02B 1.437(6) . ?
C019 C02Q 1.366(9) . ?
C01A C01S 1.425(7) . ?
C01B H01B 0.9500 . ?
O01C H01A 0.8700 . ?
O01C H01C 0.8701 . ?
C01F C01L 1.381(8) . ?
C01G C02Q 1.402(8) . ?
C01H H01H 0.9500 . ?
C01H C029 1.388(9) . ?
C01I H01I 0.9500 . ?
C01I C01K 1.415(7) . ?
C01I C021 1.351(9) . ?
C01J C01Q 1.402(8) . ?
C01J C025 1.378(9) . ?
C01K C01Z 1.423(8) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C021 1.394(9) . ?
C01N C01R 1.524(10) . ?
C01N C02E 1.375(11) . ?
C01N C02P 1.392(11) . ?
O01O H01D 0.8701 . ?
O01O H01E 0.8699 . ?
C01P H01P 0.9500 . ?
C01P C02M 1.377(9) . ?
C01Q H01Q 0.9500 . ?
C01Q C026 1.380(9) . ?
C01R C01T 1.523(9) . ?
C01S H01S 0.9500 . ?
C01S C027 1.366(8) . ?
C01T C02N 1.401(9) . ?
C01T C02W 1.383(11) . ?
C01U H01U 0.9500 . ?
C01U C02K 1.410(8) . ?
C01V C023 1.547(8) . ?
C01V C02O 1.383(9) . ?
C01V C02U 1.407(10) . ?
C01W C023 1.537(7) . ?
C01X H01X 0.9500 . ?
C01X C024 1.372(8) . ?
C01Y H01Y 0.9500 . ?
C01Y C02B 1.408(7) . ?
C01Z H01Z 0.9500 . ?
C01Z C022 1.370(8) . ?
C020 H020 0.9500 . ?
C020 C02C 1.399(9) . ?
C022 H022 0.9500 . ?
C023 C02L 1.518(9) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02G 1.376(9) . ?
C026 H026 0.9500 . ?
C026 C02A 1.386(11) . ?
C027 H027 0.9500 . ?
C027 C02B 1.403(7) . ?
C028 C02F 1.399(9) . ?
C028 C02H 1.386(8) . ?
C029 H029 0.9500 . ?
C029 C02J 1.380(12) . ?
C02A H02A 0.9500 . ?
C02A C02G 1.388(11) . ?
C02C H02C 0.9500 . ?
C02C C02I 1.392(11) . ?
C02E H02E 0.9500 . ?
C02E C037 1.420(12) . ?
C02F H02F 0.9500 . ?
C02F C02R 1.370(11) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02H C02X 1.374(10) . ?
C02I H02I 0.9500 . ?
C02I C02K 1.360(12) . ?
C02J H02J 0.9500 . ?
C02J C02M 1.368(11) . ?
C02K H02K 0.9500 . ?
C02L C02T 1.373(11) . ?
C02L C02Z 1.396(10) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02N C02V 1.385(11) . ?
C02O H02O 0.9500 . ?
C02O C031 1.374(11) . ?
C02P H02P 0.9500 . ?
C02P C033 1.363(14) . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C02S 1.398(13) . ?
C02S H02S 0.9500 . ?
C02S C02X 1.388(13) . ?
C02T H02T 0.9500 . ?
C02T C039 1.390(14) . ?
C02U H02U 0.9500 . ?
C02U C03B 1.414(11) . ?
C02V H02V 0.9500 . ?
C02V C02Y 1.392(14) . ?
C02W H02W 0.9500 . ?
C02W C035 1.390(13) . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C035 1.365(16) . ?
C02Z H02Z 0.9500 . ?
C02Z C030 1.373(12) . ?
C030 H030 0.9500 . ?
C030 C03C 1.387(16) . ?
C031 H031 0.9500 . ?
C031 C038 1.410(15) . ?
C033 H033 0.9500 . ?
C033 C036 1.331(17) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C036 C037 1.391(17) . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C038 C03B 1.343(14) . ?
C039 H039 0.9500 . ?
C039 C03C 1.383(17) . ?
C03B H03B 0.9500 . ?
C03C H03C 0.9500 . ?

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
C00S O005 H005 109.5 . . ?
C01D O008 H008 109.5 . . ?
C023 O009 H009 109.5 . . ?
C00T N00D H00D 118.0 . . ?
C00T N00D C012 124.0(4) . . ?
C012 N00D H00D 118.0 . . ?
C00M N00E H00E 115.9 . . ?
C01W N00E H00E 115.9 . . ?
C01W N00E C00M 128.2(4) . . ?
C00R N00F H00F 115.8 . . ?
C00Y N00F H00F 115.8 . . ?
C00Y N00F C00R 128.5(5) . . ?
C01A N00G H00G 117.1 . . ?
C01E N00G H00G 117.1 . . ?
C01E N00G C01A 125.8(4) . . ?
C01R O00I H00I 109.5 . . ?
C00N C00J C00K 119.1(5) . . ?
C00X C00J C00K 122.9(4) . . ?
C00X C00J C00N 118.0(5) . . ?
C00J C00K C00U 118.2(4) . . ?
C00M C00K C00J 118.9(4) . . ?
C00M C00K C00U 122.9(4) . . ?
C01B C00L C00P 122.8(5) . . ?
C01B C00L C01G 117.9(5) . . ?
C01G C00L C00P 119.3(5) . . ?
N00E C00M C013 120.9(5) . . ?
C00K C00M N00E 117.7(4) . . ?
C00K C00M C013 121.4(5) . . ?
C00J C00N C00V 119.7(5) . . ?
C00J C00N C016 119.7(5) . . ?
C00V C00N C016 120.6(5) . . ?
C010 C00O C00P 121.4(4) . . ?
C012 C00O C00P 120.5(4) . . ?
C012 C00O C010 118.0(5) . . ?
C00L C00P C00O 118.6(4) . . ?
C00R C00P C00L 119.7(5) . . ?
C00R C00P C00O 121.7(5) . . ?
C011 C00Q H00Q 119.6 . . ?
C011 C00Q C01G 120.8(5) . . ?
C01G C00Q H00Q 119.6 . . ?
N00F C00R C011 122.3(5) . . ?
C00P C00R N00F 117.4(5) . . ?
C00P C00R C011 120.2(5) . . ?
O005 C00S C01E 104.9(4) . . ?
O005 C00S C01J 109.5(5) . . ?
O005 C00S C028 111.5(4) . . ?
C01J C00S C01E 109.0(4) . . ?
C028 C00S C01E 107.3(5) . . ?
C028 C00S C01J 114.3(4) . . ?
O006 C00T N00D 123.4(4) . . ?
O006 C00T C01D 121.7(4) . . ?
N00D C00T C01D 114.9(4) . . ?
C018 C00U C00K 121.5(4) . . ?
C01A C00U C00K 118.7(4) . . ?
C01A C00U C018 119.6(4) . . ?
C00N C00V H00V 120.5 . . ?
C01F C00V C00N 119.0(5) . . ?
C01F C00V H00V 120.5 . . ?
C01U C00W C01D 117.3(5) . . ?
C020 C00W C01D 123.2(5) . . ?
C020 C00W C01U 119.4(5) . . ?
C00J C00X H00X 119.1 . . ?
C01L C00X C00J 121.7(5) . . ?
C01L C00X H00X 119.1 . . ?
O00C C00Y N00F 125.1(5) . . ?
O00C C00Y C01R 120.2(5) . . ?
N00F C00Y C01R 114.7(5) . . ?
C01H C00Z C01D 121.3(5) . . ?
C01H C00Z C01P 119.3(5) . . ?
C01P C00Z C01D 119.3(5) . . ?
C014 C010 C00O 122.0(5) . . ?
C014 C010 C01K 118.6(4) . . ?
C01K C010 C00O 119.5(5) . . ?
C00Q C011 C00R 121.1(5) . . ?
C00Q C011 H011 119.5 . . ?
C00R C011 H011 119.5 . . ?
C00O C012 N00D 117.1(4) . . ?
C00O C012 C022 123.0(4) . . ?
C022 C012 N00D 119.9(4) . . ?
C00M C013 H013 120.0 . . ?
C016 C013 C00M 120.0(5) . . ?
C016 C013 H013 120.0 . . ?
C010 C014 H014 119.7 . . ?
C01M C014 C010 120.5(5) . . ?
C01M C014 H014 119.7 . . ?
C01Y C015 Br04 118.4(4) . . ?
C01Y C015 C024 122.8(5) . . ?
C024 C015 Br04 118.7(4) . . ?
C00N C016 H016 119.5 . . ?
C013 C016 C00N 121.0(5) . . ?
C013 C016 H016 119.5 . . ?
C019 C017 H017 120.7 . . ?
C01B C017 H017 120.7 . . ?
C01B C017 C019 118.5(5) . . ?
C00U C018 C02B 118.7(4) . . ?
C01X C018 C00U 122.7(4) . . ?
C01X C018 C02B 118.6(5) . . ?
C017 C019 Br02 118.8(4) . . ?
C02Q C019 Br02 119.3(4) . . ?
C02Q C019 C017 121.9(5) . . ?
N00G C01A C01S 120.7(4) . . ?
C00U C01A N00G 117.9(4) . . ?
C00U C01A C01S 121.3(5) . . ?
C00L C01B H01B 119.0 . . ?
C017 C01B C00L 121.9(5) . . ?
C017 C01B H01B 119.0 . . ?
H01A O01C H01C 109.5 . . ?
O008 C01D C00T 105.6(4) . . ?
O008 C01D C00W 108.9(4) . . ?
O008 C01D C00Z 111.9(4) . . ?
C00W C01D C00T 110.0(4) . . ?
C00W C01D C00Z 114.1(4) . . ?
C00Z C01D C00T 105.9(4) . . ?
O007 C01E N00G 124.5(5) . . ?
O007 C01E C00S 121.4(5) . . ?
N00G C01E C00S 114.1(4) . . ?
C00V C01F Br01 117.1(4) . . ?
C00V C01F C01L 122.2(5) . . ?
C01L C01F Br01 120.7(5) . . ?
C00L C01G C00Q 118.7(5) . . ?
C02Q C01G C00L 120.1(5) . . ?
C02Q C01G C00Q 121.2(5) . . ?
C00Z C01H H01H 119.7 . . ?
C00Z C01H C029 120.6(6) . . ?
C029 C01H H01H 119.7 . . ?
C01K C01I H01I 120.4 . . ?
C021 C01I H01I 120.4 . . ?
C021 C01I C01K 119.2(5) . . ?
C01Q C01J C00S 117.6(5) . . ?
C025 C01J C00S 123.1(5) . . ?
C025 C01J C01Q 119.0(6) . . ?
C01I C01K C010 119.3(5) . . ?
C01I C01K C01Z 121.6(5) . . ?
C01Z C01K C010 119.1(4) . . ?
C00X C01L C01F 119.4(5) . . ?
C00X C01L H01L 120.3 . . ?
C01F C01L H01L 120.3 . . ?
C014 C01M H01M 120.2 . . ?
C014 C01M C021 119.6(5) . . ?
C021 C01M H01M 120.2 . . ?
C02E C01N C01R 121.8(6) . . ?
C02E C01N C02P 120.2(7) . . ?
C02P C01N C01R 117.5(7) . . ?
H01D O01O H01E 109.5 . . ?
C00Z C01P H01P 120.3 . . ?
C02M C01P C00Z 119.4(6) . . ?
C02M C01P H01P 120.3 . . ?
C01J C01Q H01Q 120.1 . . ?
C026 C01Q C01J 119.7(6) . . ?
C026 C01Q H01Q 120.1 . . ?
O00I C01R C00Y 104.8(4) . . ?
O00I C01R C01N 106.9(5) . . ?
O00I C01R C01T 108.9(5) . . ?
C01N C01R C00Y 113.8(5) . . ?
C01T C01R C00Y 107.3(5) . . ?
C01T C01R C01N 114.6(5) . . ?
C01A C01S H01S 120.5 . . ?
C027 C01S C01A 119.1(5) . . ?
C027 C01S H01S 120.5 . . ?
C02N C01T C01R 121.6(6) . . ?
C02W C01T C01R 120.4(6) . . ?
C02W C01T C02N 117.9(6) . . ?
C00W C01U H01U 120.2 . . ?
C00W C01U C02K 119.6(6) . . ?
C02K C01U H01U 120.2 . . ?
C02O C01V C023 120.6(6) . . ?
C02O C01V C02U 119.4(6) . . ?
C02U C01V C023 120.0(6) . . ?
N00E C01W C023 113.2(4) . . ?
O00H C01W N00E 125.8(5) . . ?
O00H C01W C023 121.0(5) . . ?
C018 C01X H01X 119.4 . . ?
C024 C01X C018 121.3(5) . . ?
C024 C01X H01X 119.4 . . ?
C015 C01Y H01Y 120.2 . . ?
C015 C01Y C02B 119.6(5) . . ?
C02B C01Y H01Y 120.2 . . ?
C01K C01Z H01Z 119.6 . . ?
C022 C01Z C01K 120.7(5) . . ?
C022 C01Z H01Z 119.6 . . ?
C00W C020 H020 119.9 . . ?
C00W C020 C02C 120.2(6) . . ?
C02C C020 H020 119.9 . . ?
C01I C021 Br03 119.3(4) . . ?
C01I C021 C01M 122.7(5) . . ?
C01M C021 Br03 118.0(4) . . ?
C012 C022 H022 120.2 . . ?
C01Z C022 C012 119.6(5) . . ?
C01Z C022 H022 120.2 . . ?
O009 C023 C01V 109.4(5) . . ?
O009 C023 C01W 107.5(4) . . ?
O009 C023 C02L 109.7(5) . . ?
C01W C023 C01V 106.7(5) . . ?
C02L C023 C01V 114.0(5) . . ?
C02L C023 C01W 109.3(5) . . ?
C015 C024 H024 120.6 . . ?
C01X C024 C015 118.8(5) . . ?
C01X C024 H024 120.6 . . ?
C01J C025 H025 119.5 . . ?
C02G C025 C01J 121.0(6) . . ?
C02G C025 H025 119.5 . . ?
C01Q C026 H026 119.5 . . ?
C01Q C026 C02A 121.0(6) . . ?
C02A C026 H026 119.5 . . ?
C01S C027 H027 119.0 . . ?
C01S C027 C02B 122.0(5) . . ?
C02B C027 H027 119.0 . . ?
C02F C028 C00S 119.6(5) . . ?
C02H C028 C00S 122.0(5) . . ?
C02H C028 C02F 118.4(6) . . ?
C01H C029 H029 120.2 . . ?
C02J C029 C01H 119.5(6) . . ?
C02J C029 H029 120.2 . . ?
C026 C02A H02A 120.6 . . ?
C026 C02A C02G 118.8(6) . . ?
C02G C02A H02A 120.6 . . ?
C01Y C02B C018 119.0(4) . . ?
C027 C02B C018 119.2(5) . . ?
C027 C02B C01Y 121.8(5) . . ?
C020 C02C H02C 119.9 . . ?
C02I C02C C020 120.2(6) . . ?
C02I C02C H02C 119.9 . . ?
C01N C02E H02E 120.8 . . ?
C01N C02E C037 118.5(9) . . ?
C037 C02E H02E 120.8 . . ?
C028 C02F H02F 119.9 . . ?
C02R C02F C028 120.1(6) . . ?
C02R C02F H02F 119.9 . . ?
C025 C02G C02A 120.4(7) . . ?
C025 C02G H02G 119.8 . . ?
C02A C02G H02G 119.8 . . ?
C028 C02H H02H 119.2 . . ?
C02X C02H C028 121.6(6) . . ?
C02X C02H H02H 119.2 . . ?
C02C C02I H02I 120.0 . . ?
C02K C02I C02C 120.0(6) . . ?
C02K C02I H02I 120.0 . . ?
C029 C02J H02J 120.1 . . ?
C02M C02J C029 119.9(6) . . ?
C02M C02J H02J 120.1 . . ?
C01U C02K H02K 119.7 . . ?
C02I C02K C01U 120.6(6) . . ?
C02I C02K H02K 119.7 . . ?
C02T C02L C023 117.3(6) . . ?
C02T C02L C02Z 118.0(7) . . ?
C02Z C02L C023 124.6(6) . . ?
C01P C02M H02M 119.3 . . ?
C02J C02M C01P 121.3(7) . . ?
C02J C02M H02M 119.3 . . ?
C01T C02N H02N 120.0 . . ?
C02V C02N C01T 120.0(7) . . ?
C02V C02N H02N 120.0 . . ?
C01V C02O H02O 119.4 . . ?
C031 C02O C01V 121.3(8) . . ?
C031 C02O H02O 119.4 . . ?
C01N C02P H02P 120.2 . . ?
C033 C02P C01N 119.6(10) . . ?
C033 C02P H02P 120.2 . . ?
C019 C02Q C01G 119.6(5) . . ?
C019 C02Q H02Q 120.2 . . ?
C01G C02Q H02Q 120.2 . . ?
C02F C02R H02R 119.5 . . ?
C02F C02R C02S 121.1(7) . . ?
C02S C02R H02R 119.5 . . ?
C02R C02S H02S 120.6 . . ?
C02X C02S C02R 118.7(7) . . ?
C02X C02S H02S 120.6 . . ?
C02L C02T H02T 119.2 . . ?
C02L C02T C039 121.6(8) . . ?
C039 C02T H02T 119.2 . . ?
C01V C02U H02U 120.8 . . ?
C01V C02U C03B 118.3(7) . . ?
C03B C02U H02U 120.8 . . ?
C02N C02V H02V 119.3 . . ?
C02N C02V C02Y 121.3(8) . . ?
C02Y C02V H02V 119.3 . . ?
C01T C02W H02W 119.2 . . ?
C01T C02W C035 121.5(8) . . ?
C035 C02W H02W 119.2 . . ?
C02H C02X C02S 120.0(7) . . ?
C02H C02X H02X 120.0 . . ?
C02S C02X H02X 120.0 . . ?
C02V C02Y H02Y 120.7 . . ?
C035 C02Y C02V 118.6(8) . . ?
C035 C02Y H02Y 120.7 . . ?
C02L C02Z H02Z 119.4 . . ?
C030 C02Z C02L 121.2(8) . . ?
C030 C02Z H02Z 119.4 . . ?
C02Z C030 H030 120.0 . . ?
C02Z C030 C03C 120.0(8) . . ?
C03C C030 H030 120.0 . . ?
C02O C031 H031 120.4 . . ?
C02O C031 C038 119.2(8) . . ?
C038 C031 H031 120.4 . . ?
C02P C033 H033 118.9 . . ?
C036 C033 C02P 122.3(10) . . ?
C036 C033 H033 118.9 . . ?
C02W C035 H035 119.7 . . ?
C02Y C035 C02W 120.6(9) . . ?
C02Y C035 H035 119.7 . . ?
C033 C036 H036 120.1 . . ?
C033 C036 C037 119.9(9) . . ?
C037 C036 H036 120.1 . . ?
C02E C037 H037 120.2 . . ?
C036 C037 C02E 119.5(10) . . ?
C036 C037 H037 120.2 . . ?
C031 C038 H038 119.8 . . ?
C03B C038 C031 120.3(8) . . ?
C03B C038 H038 119.8 . . ?
C02T C039 H039 120.3 . . ?
C03C C039 C02T 119.4(10) . . ?
C03C C039 H039 120.3 . . ?
C02U C03B H03B 119.4 . . ?
C038 C03B C02U 121.2(8) . . ?
C038 C03B H03B 119.4 . . ?
C030 C03C H03C 120.2 . . ?
C039 C03C C030 119.7(9) . . ?
C039 C03C H03C 120.2 . . ?

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 C01F C01L C00X -179.8(4) . . . . ?
Br02 C019 C02Q C01G 177.5(4) . . . . ?
Br04 C015 C01Y C02B -178.6(4) . . . . ?
Br04 C015 C024 C01X 179.3(5) . . . . ?
O005 C00S C01E O007 167.1(5) . . . . ?
O005 C00S C01E N00G -14.5(6) . . . . ?
O005 C00S C01J C01Q -69.6(6) . . . . ?
O005 C00S C01J C025 103.9(6) . . . . ?
O005 C00S C028 C02F -30.8(7) . . . . ?
O005 C00S C028 C02H 150.4(5) . . . . ?
O006 C00T C01D O008 172.9(5) . . . . ?
O006 C00T C01D C00W -69.7(6) . . . . ?
O006 C00T C01D C00Z 54.0(6) . . . . ?
O009 C023 C02L C02T 54.5(7) . . . . ?
O009 C023 C02L C02Z -122.5(6) . . . . ?
O00C C00Y C01R O00I -2.0(8) . . . . ?
O00C C00Y C01R C01N -118.5(6) . . . . ?
O00C C00Y C01R C01T 113.6(6) . . . . ?
N00D C00T C01D O008 -6.8(6) . . . . ?
N00D C00T C01D C00W 110.6(5) . . . . ?
N00D C00T C01D C00Z -125.7(5) . . . . ?
N00D C012 C022 C01Z 178.4(5) . . . . ?
N00E C00M C013 C016 178.0(5) . . . . ?
N00E C01W C023 O009 16.1(7) . . . . ?
N00E C01W C023 C01V -101.1(6) . . . . ?
N00E C01W C023 C02L 135.1(5) . . . . ?
N00F C00R C011 C00Q -175.9(5) . . . . ?
N00F C00Y C01R O00I 179.6(5) . . . . ?
N00F C00Y C01R C01N 63.2(7) . . . . ?
N00F C00Y C01R C01T -64.8(6) . . . . ?
N00G C01A C01S C027 178.2(5) . . . . ?
O00H C01W C023 O009 -164.5(6) . . . . ?
O00H C01W C023 C01V 78.2(7) . . . . ?
O00H C01W C023 C02L -45.5(8) . . . . ?
O00I C01R C01T C02N -150.0(6) . . . . ?
O00I C01R C01T C02W 34.5(8) . . . . ?
C00J C00K C00M N00E -177.4(4) . . . . ?
C00J C00K C00M C013 1.5(7) . . . . ?
C00J C00K C00U C018 -103.5(5) . . . . ?
C00J C00K C00U C01A 71.0(6) . . . . ?
C00J C00N C00V C01F -0.9(7) . . . . ?
C00J C00N C016 C013 1.7(8) . . . . ?
C00J C00X C01L C01F -1.6(8) . . . . ?
C00K C00J C00N C00V 179.2(4) . . . . ?
C00K C00J C00N C016 -1.1(7) . . . . ?
C00K C00J C00X C01L -177.9(5) . . . . ?
C00K C00M C013 C016 -0.9(8) . . . . ?
C00K C00U C018 C01X -6.4(8) . . . . ?
C00K C00U C018 C02B 173.7(5) . . . . ?
C00K C00U C01A N00G 8.6(7) . . . . ?
C00K C00U C01A C01S -173.7(5) . . . . ?
C00L C00P C00R N00F 174.6(4) . . . . ?
C00L C00P C00R C011 -2.9(7) . . . . ?
C00L C01G C02Q C019 -2.1(7) . . . . ?
C00M N00E C01W O00H -1.8(10) . . . . ?
C00M N00E C01W C023 177.5(5) . . . . ?
C00M C00K C00U C018 78.6(6) . . . . ?
C00M C00K C00U C01A -106.9(6) . . . . ?
C00M C013 C016 C00N -0.8(8) . . . . ?
C00N C00J C00K C00M -0.6(7) . . . . ?
C00N C00J C00K C00U -178.5(4) . . . . ?
C00N C00J C00X C01L 0.7(7) . . . . ?
C00N C00V C01F Br01 -179.0(4) . . . . ?
C00N C00V C01F C01L 0.0(8) . . . . ?
C00O C00P C00R N00F -6.5(7) . . . . ?
C00O C00P C00R C011 176.0(4) . . . . ?
C00O C010 C014 C01M -179.6(5) . . . . ?
C00O C010 C01K C01I -179.6(5) . . . . ?
C00O C010 C01K C01Z 0.3(7) . . . . ?
C00O C012 C022 C01Z -1.4(8) . . . . ?
C00P C00L C01B C017 177.3(5) . . . . ?
C00P C00L C01G C00Q 3.2(7) . . . . ?
C00P C00L C01G C02Q -175.8(4) . . . . ?
C00P C00O C010 C014 -2.1(7) . . . . ?
C00P C00O C010 C01K 176.6(4) . . . . ?
C00P C00O C012 N00D 4.2(7) . . . . ?
C00P C00O C012 C022 -176.0(5) . . . . ?
C00P C00R C011 C00Q 1.5(8) . . . . ?
C00Q C01G C02Q C019 178.9(5) . . . . ?
C00R N00F C00Y O00C -3.4(10) . . . . ?
C00R N00F C00Y C01R 174.9(5) . . . . ?
C00S C01J C01Q C026 174.4(6) . . . . ?
C00S C01J C025 C02G -174.7(6) . . . . ?
C00S C028 C02F C02R 178.5(6) . . . . ?
C00S C028 C02H C02X -179.3(5) . . . . ?
C00T N00D C012 C00O -134.1(5) . . . . ?
C00T N00D C012 C022 46.1(7) . . . . ?
C00U C00K C00M N00E 0.5(7) . . . . ?
C00U C00K C00M C013 179.4(5) . . . . ?
C00U C018 C01X C024 180.0(6) . . . . ?
C00U C018 C02B C01Y -179.2(5) . . . . ?
C00U C018 C02B C027 -0.7(7) . . . . ?
C00U C01A C01S C027 0.5(8) . . . . ?
C00V C00N C016 C013 -178.5(5) . . . . ?
C00V C01F C01L C00X 1.3(9) . . . . ?
C00W C01U C02K C02I 0.2(10) . . . . ?
C00W C020 C02C C02I -0.3(9) . . . . ?
C00X C00J C00K C00M 178.0(5) . . . . ?
C00X C00J C00K C00U 0.0(7) . . . . ?
C00X C00J C00N C00V 0.5(7) . . . . ?
C00X C00J C00N C016 -179.7(5) . . . . ?
C00Y N00F C00R C00P 159.7(5) . . . . ?
C00Y N00F C00R C011 -22.8(9) . . . . ?
C00Y C01R C01T C02N 97.1(7) . . . . ?
C00Y C01R C01T C02W -78.4(7) . . . . ?
C00Z C01H C029 C02J -1.9(9) . . . . ?
C00Z C01P C02M C02J 0.5(10) . . . . ?
C010 C00O C00P C00L -101.4(5) . . . . ?
C010 C00O C00P C00R 79.8(6) . . . . ?
C010 C00O C012 N00D -177.1(4) . . . . ?
C010 C00O C012 C022 2.6(7) . . . . ?
C010 C014 C01M C021 -0.2(8) . . . . ?
C010 C01K C01Z C022 1.0(8) . . . . ?
C011 C00Q C01G C00L -4.6(8) . . . . ?
C011 C00Q C01G C02Q 174.4(5) . . . . ?
C012 N00D C00T O006 -5.2(8) . . . . ?
C012 N00D C00T C01D 174.5(5) . . . . ?
C012 C00O C00P C00L 77.2(6) . . . . ?
C012 C00O C00P C00R -101.6(6) . . . . ?
C012 C00O C010 C014 179.3(5) . . . . ?
C012 C00O C010 C01K -2.1(7) . . . . ?
C014 C010 C01K C01I -0.9(7) . . . . ?
C014 C010 C01K C01Z 179.0(5) . . . . ?
C014 C01M C021 Br03 178.7(4) . . . . ?
C014 C01M C021 C01I -2.3(9) . . . . ?
C015 C01Y C02B C018 -0.7(8) . . . . ?
C015 C01Y C02B C027 -179.1(6) . . . . ?
C016 C00N C00V C01F 179.4(5) . . . . ?
C017 C019 C02Q C01G -0.3(8) . . . . ?
C018 C00U C01A N00G -176.9(4) . . . . ?
C018 C00U C01A C01S 0.8(8) . . . . ?
C018 C01X C024 C015 -0.8(10) . . . . ?
C019 C017 C01B C00L -0.8(8) . . . . ?
C01A N00G C01E O007 -3.6(9) . . . . ?
C01A N00G C01E C00S 178.1(5) . . . . ?
C01A C00U C018 C01X 179.2(5) . . . . ?
C01A C00U C018 C02B -0.7(7) . . . . ?
C01A C01S C027 C02B -2.1(9) . . . . ?
C01B C00L C00P C00O 2.9(7) . . . . ?
C01B C00L C00P C00R -178.2(5) . . . . ?
C01B C00L C01G C00Q -178.1(5) . . . . ?
C01B C00L C01G C02Q 3.0(7) . . . . ?
C01B C017 C019 Br02 -176.0(4) . . . . ?
C01B C017 C019 C02Q 1.8(8) . . . . ?
C01D C00W C01U C02K 174.3(5) . . . . ?
C01D C00W C020 C02C -174.0(5) . . . . ?
C01D C00Z C01H C029 179.6(5) . . . . ?
C01D C00Z C01P C02M -179.0(5) . . . . ?
C01E N00G C01A C00U -140.7(5) . . . . ?
C01E N00G C01A C01S 41.5(8) . . . . ?
C01E C00S C01J C01Q 176.2(5) . . . . ?
C01E C00S C01J C025 -10.3(7) . . . . ?
C01E C00S C028 C02F 83.5(6) . . . . ?
C01E C00S C028 C02H -95.3(6) . . . . ?
C01G C00L C00P C00O -178.4(4) . . . . ?
C01G C00L C00P C00R 0.5(7) . . . . ?
C01G C00L C01B C017 -1.5(7) . . . . ?
C01G C00Q C011 C00R 2.3(8) . . . . ?
C01H C00Z C01D O008 151.4(4) . . . . ?
C01H C00Z C01D C00T -94.0(5) . . . . ?
C01H C00Z C01D C00W 27.1(7) . . . . ?
C01H C00Z C01P C02M -1.8(8) . . . . ?
C01H C029 C02J C02M 0.7(11) . . . . ?
C01I C01K C01Z C022 -179.1(5) . . . . ?
C01J C00S C01E O007 -75.7(7) . . . . ?
C01J C00S C01E N00G 102.6(5) . . . . ?
C01J C00S C028 C02F -155.6(5) . . . . ?
C01J C00S C028 C02H 25.6(7) . . . . ?
C01J C01Q C026 C02A 0.3(10) . . . . ?
C01J C025 C02G C02A 1.1(11) . . . . ?
C01K C010 C014 C01M 1.7(7) . . . . ?
C01K C01I C021 Br03 -177.9(4) . . . . ?
C01K C01I C021 C01M 3.1(9) . . . . ?
C01K C01Z C022 C012 -0.5(8) . . . . ?
C01N C01R C01T C02N -30.3(8) . . . . ?
C01N C01R C01T C02W 154.1(6) . . . . ?
C01N C02E C037 C036 -0.9(13) . . . . ?
C01N C02P C033 C036 0.4(13) . . . . ?
C01P C00Z C01D O008 -31.4(6) . . . . ?
C01P C00Z C01D C00T 83.1(6) . . . . ?
C01P C00Z C01D C00W -155.8(5) . . . . ?
C01P C00Z C01H C029 2.5(8) . . . . ?
C01Q C01J C025 C02G -1.3(10) . . . . ?
C01Q C026 C02A C02G -0.5(11) . . . . ?
C01R C01N C02E C037 173.6(7) . . . . ?
C01R C01N C02P C033 -173.7(7) . . . . ?
C01R C01T C02N C02V -177.1(6) . . . . ?
C01R C01T C02W C035 174.6(8) . . . . ?
C01S C027 C02B C018 2.2(8) . . . . ?
C01S C027 C02B C01Y -179.4(5) . . . . ?
C01T C02N C02V C02Y 1.6(11) . . . . ?
C01T C02W C035 C02Y 3.6(15) . . . . ?
C01U C00W C01D O008 -70.7(6) . . . . ?
C01U C00W C01D C00T 174.1(5) . . . . ?
C01U C00W C01D C00Z 55.3(6) . . . . ?
C01U C00W C020 C02C 1.6(8) . . . . ?
C01V C023 C02L C02T 177.5(6) . . . . ?
C01V C023 C02L C02Z 0.5(8) . . . . ?
C01V C02O C031 C038 1.1(14) . . . . ?
C01V C02U C03B C038 3.5(14) . . . . ?
C01W N00E C00M C00K -178.8(5) . . . . ?
C01W N00E C00M C013 2.2(8) . . . . ?
C01W C023 C02L C02T -63.2(7) . . . . ?
C01W C023 C02L C02Z 119.9(6) . . . . ?
C01X C018 C02B C01Y 0.9(8) . . . . ?
C01X C018 C02B C027 179.4(5) . . . . ?
C01Y C015 C024 C01X 1.1(11) . . . . ?
C020 C00W C01D O008 105.0(6) . . . . ?
C020 C00W C01D C00T -10.3(7) . . . . ?
C020 C00W C01D C00Z -129.1(5) . . . . ?
C020 C00W C01U C02K -1.5(8) . . . . ?
C020 C02C C02I C02K -1.0(9) . . . . ?
C021 C01I C01K C010 -1.5(8) . . . . ?
C021 C01I C01K C01Z 178.6(5) . . . . ?
C023 C01V C02O C031 -178.1(8) . . . . ?
C023 C01V C02U C03B 175.9(7) . . . . ?
C023 C02L C02T C039 -176.1(8) . . . . ?
C023 C02L C02Z C030 179.4(6) . . . . ?
C024 C015 C01Y C02B -0.3(10) . . . . ?
C025 C01J C01Q C026 0.6(9) . . . . ?
C026 C02A C02G C025 -0.2(11) . . . . ?
C028 C00S C01E O007 48.5(7) . . . . ?
C028 C00S C01E N00G -133.2(5) . . . . ?
C028 C00S C01J C01Q 56.3(7) . . . . ?
C028 C00S C01J C025 -130.2(6) . . . . ?
C028 C02F C02R C02S 1.6(11) . . . . ?
C028 C02H C02X C02S 0.0(10) . . . . ?
C029 C02J C02M C01P 0.1(11) . . . . ?
C02B C018 C01X C024 -0.1(9) . . . . ?
C02C C02I C02K C01U 1.1(10) . . . . ?
C02E C01N C01R O00I -102.6(7) . . . . ?
C02E C01N C01R C00Y 12.6(8) . . . . ?
C02E C01N C01R C01T 136.6(6) . . . . ?
C02E C01N C02P C033 -2.2(11) . . . . ?
C02F C028 C02H C02X 1.8(9) . . . . ?
C02F C02R C02S C02X 0.2(11) . . . . ?
C02H C028 C02F C02R -2.6(9) . . . . ?
C02L C02T C039 C03C -4.5(16) . . . . ?
C02L C02Z C030 C03C -2.6(12) . . . . ?
C02N C01T C02W C035 -1.1(11) . . . . ?
C02N C02V C02Y C035 0.9(13) . . . . ?
C02O C01V C023 O009 -175.9(6) . . . . ?
C02O C01V C023 C01W -59.9(8) . . . . ?
C02O C01V C023 C02L 60.9(8) . . . . ?
C02O C01V C02U C03B -5.0(11) . . . . ?
C02O C031 C038 C03B -2.7(16) . . . . ?
C02P C01N C01R O00I 68.7(7) . . . . ?
C02P C01N C01R C00Y -176.1(5) . . . . ?
C02P C01N C01R C01T -52.0(7) . . . . ?
C02P C01N C02E C037 2.4(11) . . . . ?
C02P C033 C036 C037 1.2(15) . . . . ?
C02R C02S C02X C02H -1.0(11) . . . . ?
C02T C02L C02Z C030 2.5(10) . . . . ?
C02T C039 C03C C030 4.3(16) . . . . ?
C02U C01V C023 O009 3.1(8) . . . . ?
C02U C01V C023 C01W 119.2(6) . . . . ?
C02U C01V C023 C02L -120.0(6) . . . . ?
C02U C01V C02O C031 2.8(12) . . . . ?
C02V C02Y C035 C02W -3.4(15) . . . . ?
C02W C01T C02N C02V -1.5(10) . . . . ?
C02Z C02L C02T C039 1.1(12) . . . . ?
C02Z C030 C03C C039 -0.8(14) . . . . ?
C031 C038 C03B C02U 0.4(16) . . . . ?
C033 C036 C037 C02E -0.9(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.139 0.124 0.764 196.5 42.7 ?
2 0.341 0.817 0.186 228.1 33.1 ?
3 0.274 0.426 0.817 14.7 2.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 8.376
_oxdiff_exptl_absorpt_empirical_full_min 0.251
