# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
# 
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data_PS5_OctBr2
_audit_block_doi                 10.5517/ccdc.csd.cc2lqy6h
_database_code_depnum_ccdc_archive 'CCDC 2405327'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4CE01320D 2025
loop_
_audit_author_name
_audit_author_address
'Talal Alazemi'
;Kuwait Univeristy
Kuwait
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2026-01-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PS5_OctBr2                  
;
PROBLEM:  PLAT260_ALERT_2_B Large Average Ueq of Residue Including       Br1      0.365 Check 
RESPONSE: This alert is generated due to the  low grade disorder/absorption effects near the  heavy atom.
PROBLEM:  PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.0167 Ang.
RESPONSE: Weak high angle diffraction combined with poor crystal quality leads to the observed low C-C precision. However, this alert does not affect the main results in this manuscript
;
# end Validation Reply Form   
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H60 O10, C8 H16 Br2'
_chemical_formula_sum            'C73 H76 Br2 O10'
_chemical_formula_weight         1273.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.3658(3)
_cell_length_b                   25.1078(7)
_cell_length_c                   22.8023(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.3640(10)
_cell_angle_gamma                90
_cell_volume                     6303.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8581
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      66.36

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.110
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.757
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            37239
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.521
_diffrn_reflns_theta_max         66.676
_diffrn_reflns_theta_full        66.676
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.927
_reflns_number_total             10363
_reflns_number_gt                7259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_max     0.856
_reflns_Friedel_fraction_full    0.856

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.

;

_computing_data_collection       'CrystalClear 2.1 (Rigaku, 2016)'
_computing_cell_refinement       'CrystalClear 2.1 (Rigaku, 2016)'
_computing_data_reduction        'CrystalClear 2.1 (Rigaku, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
 The dibromooctane moiety in the crystal exhibits disorder at one end and the PART command was used to refine this disordered portion over 2 sites (58.84:41.16 % proportion). SAME, DFIX and DANG were employed to adjust the geometry of the disordered fragments. The geometry of the other end of this dibromooctane moiety is also adjusted by DFIX & DANG. Finally SIMU & DELU were used to restrain/constrain  the thermal displacement parameters of all atoms in the dibromooctane moiety. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10363
_refine_ls_number_parameters     795
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.1034
_refine_ls_wR_factor_ref         0.3181
_refine_ls_wR_factor_gt          0.2755
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_restrained_S_all      1.314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.3674(7) 0.3911(3) 0.2299(3) 0.0750(19) Uani 1 1 d . . . . .
Br1 Br 0.6987(7) 0.3319(5) 0.3706(5) 0.448(6) Uani 1 1 d D U . . .
C1 C 0.2252(8) 0.3651(3) 0.2863(3) 0.056(2) Uani 1 1 d . . . . .
O2 O 0.0164(7) 0.2031(3) 0.3955(4) 0.087(2) Uani 1 1 d . . . . .
C2 C 0.3265(8) 0.3543(3) 0.2649(3) 0.056(2) Uani 1 1 d . . . . .
O4 O 0.3764(7) 0.1510(3) 0.6633(3) 0.085(2) Uani 1 1 d . . . . .
C4 C 0.3364(9) 0.2627(4) 0.3078(4) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.372885 0.229383 0.314278 0.077 Uiso 1 1 calc R U . . .
C3 C 0.3852(8) 0.3030(3) 0.2757(4) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.454294 0.296054 0.262086 0.072 Uiso 1 1 calc R U . . .
O3 O 0.4554(7) 0.1518(3) 0.3411(3) 0.081(2) Uani 1 1 d . . . . .
O5 O 0.8135(7) 0.2020(3) 0.6091(4) 0.090(2) Uani 1 1 d . . . . .
C5 C 0.2326(8) 0.2739(4) 0.3294(4) 0.059(2) Uani 1 1 d . . . . .
C6 C 0.1814(8) 0.2337(4) 0.3595(4) 0.060(2) Uani 1 1 d . . . . .
O6 O 0.4663(6) 0.3904(2) 0.7735(3) 0.0687(17) Uani 1 1 d . . . . .
C7 C 0.0734(9) 0.2436(4) 0.3734(5) 0.072(2) Uani 1 1 d . . . . .
O7 O 0.8686(6) 0.4516(3) 0.6956(4) 0.083(2) Uani 1 1 d . . . . .
C8 C 0.0210(9) 0.2938(5) 0.3615(5) 0.080(3) Uani 1 1 d . . . . .
H8 H -0.053492 0.299689 0.370466 0.096 Uiso 1 1 calc R U . . .
O8 O 0.2241(7) 0.5597(3) 0.5599(3) 0.0776(19) Uani 1 1 d . . . . .
C9 C 0.0711(8) 0.3339(4) 0.3382(5) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.034880 0.367377 0.334654 0.082 Uiso 1 1 calc R U . . .
O9 O 0.6059(7) 0.5592(3) 0.4444(3) 0.0793(19) Uani 1 1 d . . . . .
C10 C 0.1782(8) 0.3265(3) 0.3187(4) 0.058(2) Uani 1 1 d . . . . .
O10 O -0.0432(7) 0.4536(3) 0.3073(4) 0.089(2) Uani 1 1 d . . . . .
C12 C 0.3569(9) 0.1737(3) 0.4167(4) 0.057(2) Uani 1 1 d . . . . .
C11 C 0.2351(9) 0.1772(4) 0.3695(4) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.177310 0.154228 0.382104 0.076 Uiso 1 1 calc R U . . .
H11B H 0.245671 0.163793 0.331296 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4611(9) 0.1633(4) 0.4002(4) 0.064(2) Uani 1 1 d . . . . .
C14 C 0.5773(9) 0.1664(4) 0.4460(4) 0.070(2) Uani 1 1 d . . . . .
H14 H 0.649665 0.162655 0.434399 0.084 Uiso 1 1 calc R U . . .
C16 C 0.4708(8) 0.1764(3) 0.5238(4) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.5801(9) 0.1744(4) 0.5044(4) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.654305 0.178821 0.532418 0.082 Uiso 1 1 calc R U . . .
C17 C 0.4772(8) 0.1731(3) 0.5877(4) 0.0566(19) Uani 1 1 d . . . . .
C18 C 0.3654(9) 0.1643(3) 0.6030(4) 0.061(2) Uani 1 1 d . . . . .
C19 C 0.2572(9) 0.1654(4) 0.5615(5) 0.068(2) Uani 1 1 d . . . . .
H19 H 0.185638 0.161370 0.573772 0.081 Uiso 1 1 calc R U . . .
C20 C 0.2525(8) 0.1727(3) 0.5000(4) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.177320 0.175636 0.472350 0.072 Uiso 1 1 calc R U . . .
C21 C 0.3579(8) 0.1755(3) 0.4793(3) 0.0504(18) Uani 1 1 d . . . . .
C22 C 0.5918(10) 0.1774(3) 0.6373(4) 0.063(2) Uani 1 1 d . . . . .
H22A H 0.650382 0.152308 0.628719 0.076 Uiso 1 1 calc R U . . .
H22B H 0.573988 0.166407 0.674924 0.076 Uiso 1 1 calc R U . . .
C23 C 0.6513(8) 0.2322(3) 0.6468(4) 0.058(2) Uani 1 1 d . . . . .
C24 C 0.7578(8) 0.2428(4) 0.6313(4) 0.066(2) Uani 1 1 d . . . . .
C25 C 0.8141(8) 0.2948(4) 0.6403(5) 0.067(2) Uani 1 1 d . . . . .
H25 H 0.884162 0.301876 0.627547 0.081 Uiso 1 1 calc R U . . .
C26 C 0.7613(9) 0.3338(4) 0.6682(4) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.799154 0.366808 0.675606 0.080 Uiso 1 1 calc R U . . .
C27 C 0.6512(8) 0.3253(3) 0.6859(4) 0.055(2) Uani 1 1 d . . . . .
C28 C 0.6017(8) 0.3657(3) 0.7154(4) 0.057(2) Uani 1 1 d . . . . .
C29 C 0.5053(8) 0.3512(4) 0.7394(4) 0.060(2) Uani 1 1 d . . . . .
C30 C 0.4549(8) 0.3010(4) 0.7300(4) 0.063(2) Uani 1 1 d . . . . .
H30 H 0.390052 0.292379 0.746362 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4952(8) 0.2662(4) 0.6994(4) 0.059(2) Uani 1 1 d . . . . .
H31 H 0.454850 0.233675 0.692205 0.070 Uiso 1 1 calc R U . . .
C32 C 0.5976(7) 0.2740(3) 0.6759(3) 0.0508(17) Uani 1 1 d . . . . .
C33 C 0.6663(9) 0.4189(4) 0.7321(4) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.751242 0.412179 0.751041 0.074 Uiso 1 1 calc R U . . .
H33B H 0.631459 0.436734 0.761575 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6574(10) 0.4575(4) 0.6758(4) 0.066(2) Uani 1 1 d . . . . .
C35 C 0.7638(9) 0.4719(4) 0.6598(4) 0.068(2) Uani 1 1 d . . . . .
C36 C 0.7553(11) 0.5047(5) 0.6106(5) 0.079(3) Uani 1 1 d . . . . .
H36 H 0.826829 0.514876 0.600934 0.095 Uiso 1 1 calc R U . . .
C37 C 0.6502(10) 0.5230(4) 0.5759(5) 0.074(3) Uani 1 1 d . . . . .
H37 H 0.650255 0.542765 0.541403 0.088 Uiso 1 1 calc R U . . .
C38 C 0.5373(8) 0.5123(3) 0.5914(4) 0.056(2) Uani 1 1 d . . . . .
C39 C 0.4257(10) 0.5353(3) 0.5606(4) 0.064(2) Uani 1 1 d . . . . .
C40 C 0.3256(10) 0.5295(4) 0.5841(4) 0.069(3) Uani 1 1 d . . . . .
C41 C 0.3317(10) 0.4969(4) 0.6354(5) 0.073(3) Uani 1 1 d . . . . .
H41 H 0.263567 0.492851 0.650659 0.088 Uiso 1 1 calc R U . . .
C42 C 0.4380(9) 0.4712(4) 0.6629(5) 0.068(3) Uani 1 1 d . . . . .
H42 H 0.438514 0.447964 0.694728 0.082 Uiso 1 1 calc R U . . .
C43 C 0.5465(9) 0.4789(3) 0.6441(4) 0.056(2) Uani 1 1 d . . . . .
C44 C 0.4177(13) 0.56856(19) 0.5043(5) 0.0663(15) Uani 1 1 d . . . . .
H44A H 0.489486 0.590837 0.510760 0.080 Uiso 1 1 calc R U . . .
H44B H 0.347855 0.591936 0.498809 0.080 Uiso 1 1 calc R U . . .
C45 C 0.4066(10) 0.5361(3) 0.4451(4) 0.063(2) Uani 1 1 d . . . . .
C46 C 0.5043(9) 0.5309(3) 0.4191(4) 0.061(2) Uani 1 1 d . . . . .
C47 C 0.4975(10) 0.4986(4) 0.3687(4) 0.069(2) Uani 1 1 d . . . . .
H47 H 0.565573 0.495173 0.353293 0.082 Uiso 1 1 calc R U . . .
C48 C 0.3957(9) 0.4724(4) 0.3417(4) 0.066(2) Uani 1 1 d . . . . .
H48 H 0.395986 0.449470 0.309695 0.079 Uiso 1 1 calc R U . . .
C49 C 0.2880(9) 0.4792(3) 0.3613(4) 0.064(2) Uani 1 1 d . . . . .
C50 C 0.1749(8) 0.4560(3) 0.3276(4) 0.059(2) Uani 1 1 d . . . . .
C51 C 0.0715(10) 0.4711(4) 0.3433(4) 0.071(2) Uani 1 1 d . . . . .
C52 C 0.0727(11) 0.5045(4) 0.3946(5) 0.084(3) Uani 1 1 d . . . . .
H52 H 0.001314 0.512926 0.405537 0.100 Uiso 1 1 calc R U . . .
C53 C 0.1840(11) 0.5237(4) 0.4272(5) 0.077(3) Uani 1 1 d . . . . .
H53 H 0.186452 0.545231 0.460621 0.093 Uiso 1 1 calc R U . . .
C54 C 0.2924(10) 0.5121(3) 0.4119(4) 0.068(2) Uani 1 1 d . . . . .
C55 C 0.1701(9) 0.4208(3) 0.2750(4) 0.064(2) Uani 1 1 d . . . . .
H55A H 0.210334 0.439151 0.247981 0.076 Uiso 1 1 calc R U . . .
H55B H 0.085520 0.416792 0.253588 0.076 Uiso 1 1 calc R U . . .
C56 C 0.4777(12) 0.3843(5) 0.2187(7) 0.099(4) Uani 1 1 d . . . . .
H56A H 0.493376 0.412996 0.193888 0.148 Uiso 1 1 calc R U . . .
H56B H 0.538910 0.383967 0.256277 0.148 Uiso 1 1 calc R U . . .
H56C H 0.479222 0.351100 0.198042 0.148 Uiso 1 1 calc R U . . .
C57 C -0.0803(13) 0.2135(7) 0.4184(8) 0.130(6) Uani 1 1 d . . . . .
H57A H -0.109232 0.180922 0.431837 0.195 Uiso 1 1 calc R U . . .
H57B H -0.056423 0.237571 0.451992 0.195 Uiso 1 1 calc R U . . .
H57C H -0.143823 0.229449 0.387653 0.195 Uiso 1 1 calc R U . . .
C58 C 0.5547(12) 0.1477(7) 0.3200(6) 0.102(4) Uani 1 1 d . . . . .
H58A H 0.531410 0.139391 0.277561 0.153 Uiso 1 1 calc R U . . .
H58B H 0.598013 0.180898 0.325841 0.153 Uiso 1 1 calc R U . . .
H58C H 0.606010 0.119959 0.341294 0.153 Uiso 1 1 calc R U . . .
C59 C 0.2644(14) 0.1469(7) 0.6821(6) 0.119(5) Uani 1 1 d . . . . .
H59A H 0.282031 0.137569 0.724187 0.179 Uiso 1 1 calc R U . . .
H59B H 0.222535 0.180387 0.675862 0.179 Uiso 1 1 calc R U . . .
H59C H 0.214047 0.119820 0.658622 0.179 Uiso 1 1 calc R U . . .
C60 C 0.9127(19) 0.2147(6) 0.5832(9) 0.149(7) Uani 1 1 d . . . . .
H60A H 0.943326 0.182647 0.569403 0.223 Uiso 1 1 calc R U . . .
H60B H 0.885146 0.238464 0.549556 0.223 Uiso 1 1 calc R U . . .
H60C H 0.976156 0.231567 0.613134 0.223 Uiso 1 1 calc R U . . .
C61 C 0.3510(11) 0.3837(5) 0.7881(5) 0.090(3) Uani 1 1 d . . . . .
H61A H 0.336202 0.413529 0.811593 0.135 Uiso 1 1 calc R U . . .
H61B H 0.287790 0.381553 0.751381 0.135 Uiso 1 1 calc R U . . .
H61C H 0.352262 0.351535 0.810976 0.135 Uiso 1 1 calc R U . . .
C62 C 0.9859(13) 0.4709(7) 0.6876(8) 0.119(5) Uani 1 1 d . . . . .
H62A H 1.050920 0.453152 0.715767 0.179 Uiso 1 1 calc R U . . .
H62B H 0.991363 0.463677 0.647040 0.179 Uiso 1 1 calc R U . . .
H62C H 0.992041 0.508633 0.694833 0.179 Uiso 1 1 calc R U . . .
C63 C 0.1132(12) 0.5441(5) 0.5729(8) 0.100(4) Uani 1 1 d . . . . .
H63A H 0.049843 0.568169 0.553544 0.150 Uiso 1 1 calc R U . . .
H63B H 0.092736 0.508636 0.558063 0.150 Uiso 1 1 calc R U . . .
H63C H 0.122113 0.544860 0.615867 0.150 Uiso 1 1 calc R U . . .
C64 C 0.7176(12) 0.5439(4) 0.4329(6) 0.091(4) Uani 1 1 d . . . . .
H64A H 0.780468 0.567570 0.453714 0.137 Uiso 1 1 calc R U . . .
H64B H 0.736825 0.508150 0.447015 0.137 Uiso 1 1 calc R U . . .
H64C H 0.711373 0.545519 0.390179 0.137 Uiso 1 1 calc R U . . .
C65 C -0.1455(11) 0.4704(6) 0.3201(5) 0.092(3) Uani 1 1 d . . . . .
H65A H -0.214119 0.455070 0.291867 0.138 Uiso 1 1 calc R U . . .
H65B H -0.145979 0.459712 0.360442 0.138 Uiso 1 1 calc R U . . .
H65C H -0.149864 0.508522 0.317131 0.138 Uiso 1 1 calc R U . . .
C66 C 0.588(4) 0.3167(14) 0.418(2) 0.409(10) Uani 1 1 d D U . . .
H66A H 0.514707 0.302134 0.391966 0.491 Uiso 1 1 calc R U . . .
H66B H 0.623320 0.289092 0.447135 0.491 Uiso 1 1 calc R U . . .
C67 C 0.552(5) 0.3635(14) 0.453(2) 0.408(10) Uani 1 1 d D U . . .
H67A H 0.492801 0.386173 0.427019 0.490 Uiso 1 1 calc R U . . .
H67B H 0.622631 0.384662 0.472691 0.490 Uiso 1 1 calc R U . . .
C69 C 0.408(3) 0.3748(14) 0.514(2) 0.390(9) Uani 1 1 d D U . . .
H69A H 0.363925 0.392425 0.477074 0.468 Uiso 1 1 calc R U . . .
H69B H 0.448793 0.401540 0.542460 0.468 Uiso 1 1 calc R U . . .
C68 C 0.498(4) 0.3349(18) 0.5006(19) 0.396(9) Uani 1 1 d D U . . .
H68A H 0.457211 0.302172 0.484245 0.475 Uiso 1 1 calc R U . . .
H68B H 0.560213 0.326652 0.536939 0.475 Uiso 1 1 calc R U . . .
C70 C 0.322(2) 0.3413(19) 0.5411(18) 0.375(9) Uani 1 1 d D U . . .
H70A H 0.332684 0.303543 0.534954 0.450 Uiso 1 1 calc R U . . .
H70B H 0.334406 0.348136 0.584040 0.450 Uiso 1 1 calc R U . . .
C71 C 0.196(3) 0.3596(18) 0.5063(15) 0.351(8) Uani 1 1 d D U . . .
H71A H 0.173350 0.342444 0.466974 0.422 Uiso 0.588(8) 1 calc R U P A 1
H71B H 0.195456 0.397900 0.500259 0.422 Uiso 0.588(8) 1 calc R U P A 1
H71C H 0.192873 0.366581 0.464020 0.422 Uiso 0.412(8) 1 calc R U P A 2
H71D H 0.169729 0.390953 0.524337 0.422 Uiso 0.412(8) 1 calc R U P A 2
C72A C 0.109(2) 0.344(2) 0.544(2) 0.343(8) Uani 0.588(8) 1 d D U P A 1
H72A H 0.063001 0.312501 0.528197 0.412 Uiso 0.588(8) 1 calc R U P A 1
H72B H 0.152606 0.337072 0.586004 0.412 Uiso 0.588(8) 1 calc R U P A 1
C73A C 0.025(3) 0.392(3) 0.5412(15) 0.351(9) Uani 0.588(8) 1 d D U P A 1
H73A H 0.073984 0.423412 0.541604 0.421 Uiso 0.588(8) 1 calc R U P A 1
H73B H -0.002082 0.392055 0.578311 0.421 Uiso 0.588(8) 1 calc R U P A 1
Br2A Br -0.1130(10) 0.3989(4) 0.4769(5) 0.336(6) Uani 0.588(8) 1 d D U P A 1
C72B C 0.120(4) 0.308(2) 0.515(2) 0.327(8) Uani 0.412(8) 1 d D U P A 2
H72C H 0.033701 0.314028 0.509812 0.392 Uiso 0.412(8) 1 calc R U P A 2
H72D H 0.133138 0.277111 0.490856 0.392 Uiso 0.412(8) 1 calc R U P A 2
C73B C 0.194(6) 0.306(3) 0.5806(19) 0.322(8) Uani 0.412(8) 1 d D U P A 2
H73C H 0.268445 0.325951 0.582526 0.386 Uiso 0.412(8) 1 calc R U P A 2
H73D H 0.216943 0.269623 0.590497 0.386 Uiso 0.412(8) 1 calc R U P A 2
Br2B Br 0.1278(5) 0.3325(5) 0.6415(5) 0.287(6) Uani 0.412(8) 1 d D 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
O1 C56 1.351(13) . ?
O1 C2 1.374(10) . ?
Br1 C66 1.894(14) . ?
C1 C2 1.384(11) . ?
C1 C10 1.404(12) . ?
C1 C55 1.527(11) . ?
O2 C57 1.355(14) . ?
O2 C7 1.368(12) . ?
C2 C3 1.444(11) . ?
O4 C18 1.389(10) . ?
O4 C59 1.445(13) . ?
C4 C5 1.416(11) . ?
C4 C3 1.437(13) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
O3 C58 1.337(14) . ?
O3 C13 1.363(11) . ?
O5 C24 1.368(11) . ?
O5 C60 1.433(15) . ?
C5 C6 1.424(13) . ?
C5 C10 1.451(12) . ?
C6 C7 1.364(12) . ?
C6 C11 1.537(14) . ?
O6 C29 1.394(11) . ?
O6 C61 1.439(11) . ?
C7 C8 1.391(15) . ?
O7 C35 1.365(13) . ?
O7 C62 1.473(13) . ?
C8 C9 1.332(14) . ?
C8 H8 0.9300 . ?
O8 C40 1.378(13) . ?
O8 C63 1.419(13) . ?
C9 C10 1.408(11) . ?
C9 H9 0.9300 . ?
O9 C46 1.357(12) . ?
O9 C64 1.412(14) . ?
O10 C65 1.335(13) . ?
O10 C51 1.427(14) . ?
C12 C13 1.354(12) . ?
C12 C21 1.427(11) . ?
C12 C11 1.530(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.469(15) . ?
C14 C15 1.338(13) . ?
C14 H14 0.9300 . ?
C16 C15 1.419(12) . ?
C16 C21 1.424(8) . ?
C16 C17 1.444(12) . ?
C15 H15 0.9300 . ?
C17 C18 1.417(12) . ?
C17 C22 1.502(13) . ?
C18 C19 1.353(14) . ?
C19 C20 1.401(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(11) . ?
C20 H20 0.9300 . ?
C22 C23 1.524(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.368(12) . ?
C23 C32 1.454(12) . ?
C24 C25 1.446(13) . ?
C25 C26 1.382(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.424(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.409(12) . ?
C27 C32 1.419(12) . ?
C28 C29 1.388(11) . ?
C28 C33 1.526(12) . ?
C29 C30 1.381(13) . ?
C30 C31 1.272(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.412(10) . ?
C31 H31 0.9300 . ?
C33 C34 1.591(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.394(12) . ?
C34 C43 1.395(14) . ?
C35 C36 1.377(15) . ?
C36 C37 1.340(17) . ?
C36 H36 0.9300 . ?
C37 C38 1.439(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.412(14) . ?
C38 C43 1.448(11) . ?
C39 C40 1.380(12) . ?
C39 C44 1.517(12) . ?
C40 C41 1.415(13) . ?
C41 C42 1.375(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.416(12) . ?
C42 H42 0.9300 . ?
C44 C45 1.556(13) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.387(12) . ?
C45 C54 1.460(15) . ?
C46 C47 1.393(12) . ?
C47 C48 1.340(15) . ?
C47 H47 0.9300 . ?
C48 C49 1.415(13) . ?
C48 H48 0.9300 . ?
C49 C54 1.409(12) . ?
C49 C50 1.445(14) . ?
C50 C51 1.363(13) . ?
C50 C55 1.480(12) . ?
C51 C52 1.438(14) . ?
C52 C53 1.385(17) . ?
C52 H52 0.9300 . ?
C53 C54 1.392(14) . ?
C53 H53 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.531(14) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.549(14) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C69 C68 1.515(14) . ?
C69 C70 1.535(14) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C70 C71 1.520(14) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72A 1.527(14) . ?
C71 C72B 1.61(3) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C71 H71D 0.9700 . ?
C72A C73A 1.519(14) . ?
C72A H72A 0.9700 . ?
C72A H72B 0.9700 . ?
C73A Br2A 1.871(14) . ?
C73A H73A 0.9700 . ?
C73A H73B 0.9700 . ?
C72B C73B 1.53(3) . ?
C72B H72C 0.9700 . ?
C72B H72D 0.9700 . ?
C73B Br2B 1.86(3) . ?
C73B H73C 0.9700 . ?
C73B H73D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C56 O1 C2 119.2(8) . . ?
C2 C1 C10 120.6(7) . . ?
C2 C1 C55 117.6(7) . . ?
C10 C1 C55 121.8(7) . . ?
C57 O2 C7 120.2(10) . . ?
O1 C2 C1 120.2(7) . . ?
O1 C2 C3 119.4(7) . . ?
C1 C2 C3 120.3(7) . . ?
C18 O4 C59 116.1(9) . . ?
C5 C4 C3 119.9(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C3 C2 119.6(8) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C58 O3 C13 122.4(9) . . ?
C24 O5 C60 118.0(9) . . ?
C4 C5 C6 120.1(8) . . ?
C4 C5 C10 118.6(8) . . ?
C6 C5 C10 121.3(8) . . ?
C7 C6 C5 118.7(9) . . ?
C7 C6 C11 118.8(8) . . ?
C5 C6 C11 122.1(8) . . ?
C29 O6 C61 118.6(7) . . ?
C6 C7 O2 119.0(9) . . ?
C6 C7 C8 119.2(9) . . ?
O2 C7 C8 121.7(9) . . ?
C35 O7 C62 119.0(9) . . ?
C9 C8 C7 123.8(9) . . ?
C9 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C40 O8 C63 117.5(8) . . ?
C8 C9 C10 121.0(9) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C46 O9 C64 119.2(7) . . ?
C1 C10 C9 123.1(8) . . ?
C1 C10 C5 121.0(7) . . ?
C9 C10 C5 115.7(8) . . ?
C65 O10 C51 119.9(8) . . ?
C13 C12 C21 119.6(8) . . ?
C13 C12 C11 121.1(7) . . ?
C21 C12 C11 118.9(8) . . ?
C12 C11 C6 114.5(7) . . ?
C12 C11 H11A 108.6 . . ?
C6 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C6 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C13 O3 119.0(8) . . ?
C12 C13 C14 119.0(8) . . ?
O3 C13 C14 121.9(8) . . ?
C15 C14 C13 120.8(9) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C15 C16 C21 118.8(6) . . ?
C15 C16 C17 118.9(8) . . ?
C21 C16 C17 121.9(6) . . ?
C14 C15 C16 120.5(9) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C18 C17 C16 115.7(7) . . ?
C18 C17 C22 119.3(8) . . ?
C16 C17 C22 124.9(8) . . ?
C19 C18 O4 122.8(9) . . ?
C19 C18 C17 122.6(8) . . ?
O4 C18 C17 114.5(8) . . ?
C18 C19 C20 120.4(8) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C16 117.3(6) . . ?
C20 C21 C12 122.8(7) . . ?
C16 C21 C12 119.7(6) . . ?
C17 C22 C23 116.3(7) . . ?
C17 C22 H22A 108.2 . . ?
C23 C22 H22A 108.2 . . ?
C17 C22 H22B 108.2 . . ?
C23 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C32 118.3(8) . . ?
C24 C23 C22 121.9(8) . . ?
C32 C23 C22 119.7(8) . . ?
O5 C24 C23 118.0(9) . . ?
O5 C24 C25 120.0(8) . . ?
C23 C24 C25 121.9(8) . . ?
C26 C25 C24 118.5(8) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 122.5(8) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C32 121.7(7) . . ?
C28 C27 C26 120.7(8) . . ?
C32 C27 C26 117.5(8) . . ?
C29 C28 C27 116.5(8) . . ?
C29 C28 C33 120.6(8) . . ?
C27 C28 C33 121.7(7) . . ?
C30 C29 C28 121.1(8) . . ?
C30 C29 O6 123.7(7) . . ?
C28 C29 O6 115.2(8) . . ?
C31 C30 C29 121.4(8) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 123.8(8) . . ?
C30 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
C31 C32 C27 115.2(7) . . ?
C31 C32 C23 123.5(8) . . ?
C27 C32 C23 121.2(7) . . ?
C28 C33 C34 113.7(7) . . ?
C28 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C28 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C43 119.7(9) . . ?
C35 C34 C33 118.9(10) . . ?
C43 C34 C33 121.4(8) . . ?
O7 C35 C36 125.8(9) . . ?
O7 C35 C34 115.6(8) . . ?
C36 C35 C34 118.5(11) . . ?
C37 C36 C35 124.0(9) . . ?
C37 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
C36 C37 C38 120.6(9) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 123.2(8) . . ?
C39 C38 C43 121.3(7) . . ?
C37 C38 C43 115.3(9) . . ?
C40 C39 C38 119.3(8) . . ?
C40 C39 C44 120.3(10) . . ?
C38 C39 C44 120.3(8) . . ?
O8 C40 C39 118.4(8) . . ?
O8 C40 C41 121.0(8) . . ?
C39 C40 C41 120.4(10) . . ?
C42 C41 C40 120.3(9) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 122.0(8) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C34 C43 C42 122.2(8) . . ?
C34 C43 C38 121.5(8) . . ?
C42 C43 C38 116.2(8) . . ?
C39 C44 C45 114.9(4) . . ?
C39 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
C39 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 C54 116.3(8) . . ?
C46 C45 C44 121.2(10) . . ?
C54 C45 C44 122.4(9) . . ?
O9 C46 C45 117.1(7) . . ?
O9 C46 C47 121.5(8) . . ?
C45 C46 C47 121.4(9) . . ?
C48 C47 C46 122.0(9) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 120.8(9) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C54 C49 C48 118.1(10) . . ?
C54 C49 C50 121.2(9) . . ?
C48 C49 C50 120.6(8) . . ?
C51 C50 C49 117.4(8) . . ?
C51 C50 C55 121.1(9) . . ?
C49 C50 C55 121.3(8) . . ?
C50 C51 O10 119.3(8) . . ?
C50 C51 C52 122.7(11) . . ?
O10 C51 C52 118.0(9) . . ?
C53 C52 C51 117.5(9) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
C52 C53 C54 122.7(9) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C53 C54 C49 118.2(10) . . ?
C53 C54 C45 120.8(8) . . ?
C49 C54 C45 120.8(9) . . ?
C50 C55 C1 118.7(7) . . ?
C50 C55 H55A 107.6 . . ?
C1 C55 H55A 107.6 . . ?
C50 C55 H55B 107.6 . . ?
C1 C55 H55B 107.6 . . ?
H55A C55 H55B 107.1 . . ?
O1 C56 H56A 109.5 . . ?
O1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 C57 H57A 109.5 . . ?
O2 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O2 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 C58 H58A 109.5 . . ?
O3 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O3 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O4 C59 H59A 109.5 . . ?
O4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O5 C60 H60A 109.5 . . ?
O5 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O5 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O6 C61 H61A 109.5 . . ?
O6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O7 C62 H62A 109.5 . . ?
O7 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O7 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O8 C63 H63A 109.5 . . ?
O8 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O8 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O9 C64 H64A 109.5 . . ?
O9 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O9 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O10 C65 H65A 109.5 . . ?
O10 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O10 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 Br1 116.3(14) . . ?
C67 C66 H66A 108.2 . . ?
Br1 C66 H66A 108.2 . . ?
C67 C66 H66B 108.2 . . ?
Br1 C66 H66B 108.2 . . ?
H66A C66 H66B 107.4 . . ?
C66 C67 C68 102.2(13) . . ?
C66 C67 H67A 111.3 . . ?
C68 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
C68 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
C68 C69 C70 104.3(13) . . ?
C68 C69 H69A 110.9 . . ?
C70 C69 H69A 110.9 . . ?
C68 C69 H69B 110.9 . . ?
C70 C69 H69B 110.9 . . ?
H69A C69 H69B 108.9 . . ?
C69 C68 C67 103.8(13) . . ?
C69 C68 H68A 111.0 . . ?
C67 C68 H68A 111.0 . . ?
C69 C68 H68B 111.0 . . ?
C67 C68 H68B 111.0 . . ?
H68A C68 H68B 109.0 . . ?
C71 C70 C69 103.4(13) . . ?
C71 C70 H70A 111.1 . . ?
C69 C70 H70A 111.1 . . ?
C71 C70 H70B 111.1 . . ?
C69 C70 H70B 111.1 . . ?
H70A C70 H70B 109.0 . . ?
C70 C71 C72A 106.4(13) . . ?
C70 C71 C72B 99.0(16) . . ?
C70 C71 H71A 110.4 . . ?
C72A C71 H71A 110.4 . . ?
C70 C71 H71B 110.4 . . ?
C72A C71 H71B 110.4 . . ?
H71A C71 H71B 108.6 . . ?
C70 C71 H71C 112.0 . . ?
C72B C71 H71C 112.0 . . ?
C70 C71 H71D 112.0 . . ?
C72B C71 H71D 112.0 . . ?
H71C C71 H71D 109.7 . . ?
C73A C72A C71 105.0(13) . . ?
C73A C72A H72A 110.7 . . ?
C71 C72A H72A 110.7 . . ?
C73A C72A H72B 110.7 . . ?
C71 C72A H72B 110.7 . . ?
H72A C72A H72B 108.8 . . ?
C72A C73A Br2A 120.5(15) . . ?
C72A C73A H73A 107.2 . . ?
Br2A C73A H73A 107.2 . . ?
C72A C73A H73B 107.2 . . ?
Br2A C73A H73B 107.2 . . ?
H73A C73A H73B 106.8 . . ?
C73B C72B C71 87(3) . . ?
C73B C72B H72C 114.1 . . ?
C71 C72B H72C 114.1 . . ?
C73B C72B H72D 114.1 . . ?
C71 C72B H72D 114.1 . . ?
H72C C72B H72D 111.3 . . ?
C72B C73B Br2B 120(4) . . ?
C72B C73B H73C 107.3 . . ?
Br2B C73B H73C 107.3 . . ?
C72B C73B H73D 107.3 . . ?
Br2B C73B H73D 107.3 . . ?
H73C C73B H73D 106.9 . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_PS5_HexBr2
_audit_block_doi                 10.5517/ccdc.csd.cc2lqy5g
_database_code_depnum_ccdc_archive 'CCDC 2405326'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4CE01320D 2025
loop_
_audit_author_name
_audit_author_address
'Talal Alazemi'
;Kuwait Univeristy
Kuwait
;
_audit_update_record             
;
2025-02-24 deposited with the CCDC.	2026-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H72 Br2 O10'
_chemical_formula_weight         1245.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.1392(5)
_cell_length_b                   25.2833(11)
_cell_length_c                   22.6009(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.461(2)
_cell_angle_gamma                90
_cell_volume                     6190.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4215
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      64.68

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.137
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            45392
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.496
_diffrn_reflns_theta_max         66.525
_diffrn_reflns_theta_full        66.525
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5395
_reflns_number_gt                4013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2019.9.0.0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  ?
_refine_special_details          
;
 The dibromohexane moiety encapsulated within the prism[5]arene cavity is disordered  close to the symmetry element (2-fold rotation axis), and modeling of disorder  was carried out using PART -1 instruction with 50 % occupancies for two positions of guest molecule. SIMU and RIGU were used to restrain/constrain the thermal displacement parameters of the disordered
atoms, and SADI commands were used to adjust the geometry of the disordered fragments. 
 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+7.2104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5395
_refine_ls_number_parameters     419
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1850
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0795(3) 0.37679(18) 0.2074(3) 0.374(3) Uani 0.5 1 d D U P A -1
C34 C 0.2285(18) 0.3691(8) 0.2243(14) 0.317(13) Uani 0.5 1 d D U P A -1
H34A H 0.249709 0.360834 0.267385 0.380 Uiso 0.5 1 calc R U P A -1
H34B H 0.242711 0.336930 0.203620 0.380 Uiso 0.5 1 calc R U P A -1
C35 C 0.3295(15) 0.4077(13) 0.2150(17) 0.327(15) Uani 0.5 1 d D U P A -1
H35A H 0.322717 0.441809 0.233598 0.393 Uiso 0.5 1 calc R U P A -1
H35B H 0.327687 0.412587 0.172213 0.393 Uiso 0.5 1 calc R U P A -1
C36 C 0.4502(12) 0.3764(7) 0.2496(17) 0.270(11) Uani 0.5 1 d D U P A -1
H36A H 0.448790 0.369288 0.291569 0.324 Uiso 0.5 1 calc R U P A -1
H36B H 0.459509 0.343313 0.229297 0.324 Uiso 0.5 1 calc R U P A -1
C37 C 0.5512(11) 0.4154(7) 0.2451(11) 0.254(11) Uani 0.5 1 d D U P A -1
H37A H 0.551776 0.445146 0.272258 0.304 Uiso 0.5 1 calc R U P A -1
H37B H 0.540314 0.428517 0.203825 0.304 Uiso 0.5 1 calc R U P A -1
C38 C 0.6718(16) 0.3828(12) 0.2643(11) 0.277(12) Uani 0.5 1 d D U P A -1
H38A H 0.654453 0.346700 0.274282 0.333 Uiso 0.5 1 calc R U P A -1
H38B H 0.716452 0.382284 0.232224 0.333 Uiso 0.5 1 calc R U P A -1
C39 C 0.7444(18) 0.4119(10) 0.3201(10) 0.267(11) Uani 0.5 1 d D U P A -1
H39A H 0.696604 0.407688 0.350556 0.321 Uiso 0.5 1 calc R U P A -1
H39B H 0.738172 0.449052 0.308892 0.321 Uiso 0.5 1 calc R U P A -1
Br2 Br 0.88729(18) 0.40342(13) 0.35635(12) 0.2262(12) Uani 0.5 1 d D U P A -1
O1 O 0.75266(17) 0.18865(8) 0.30588(9) 0.0629(5) Uani 1 1 d . . . . .
O2 O 0.23353(18) 0.29698(8) 0.44667(9) 0.0680(6) Uani 1 1 d . . . . .
O3 O 0.72462(16) 0.35891(8) 0.51932(8) 0.0590(5) Uani 1 1 d . . . . .
O4 O 0.19847(18) 0.54474(9) 0.35787(10) 0.0709(6) Uani 1 1 d . . . . .
O5 O 0.69893(18) 0.59799(8) 0.41151(8) 0.0661(5) Uani 1 1 d . . . . .
C1 C 0.5484(2) 0.21250(9) 0.30787(11) 0.0483(6) Uani 1 1 d . . . . .
C2 C 0.6739(2) 0.21799(10) 0.33149(12) 0.0511(6) Uani 1 1 d . . . . .
C3 C 0.7191(2) 0.25111(11) 0.38213(12) 0.0585(7) Uani 1 1 d . . . . .
H3 H 0.803850 0.255411 0.396397 0.070 Uiso 1 1 calc R U . . .
C4 C 0.6412(2) 0.27667(11) 0.41022(12) 0.0549(7) Uani 1 1 d . . . . .
H4 H 0.673494 0.299390 0.442345 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5118(2) 0.26969(9) 0.39195(11) 0.0479(6) Uani 1 1 d . . . . .
C6 C 0.4307(2) 0.29241(10) 0.42541(11) 0.0497(6) Uani 1 1 d . . . . .
C7 C 0.3078(2) 0.27786(11) 0.41020(12) 0.0560(7) Uani 1 1 d . . . . .
C8 C 0.2623(3) 0.24445(13) 0.36015(14) 0.0655(8) Uani 1 1 d . . . . .
H8 H 0.179069 0.235418 0.350233 0.079 Uiso 1 1 calc R U . . .
C9 C 0.3382(3) 0.22525(12) 0.32618(13) 0.0618(7) Uani 1 1 d . . . . .
H9 H 0.305050 0.204323 0.292508 0.074 Uiso 1 1 calc R U . . .
C10 C 0.4660(2) 0.23611(10) 0.34045(11) 0.0478(6) Uani 1 1 d . . . . .
C11 C 0.4792(2) 0.32955(10) 0.47892(11) 0.0500(6) Uani 1 1 d . . . . .
H11A H 0.413557 0.335317 0.499864 0.060 Uiso 1 1 calc R U . . .
H11B H 0.545862 0.311737 0.507149 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5261(2) 0.38331(10) 0.46395(10) 0.0455(6) Uani 1 1 d . . . . .
C13 C 0.6489(2) 0.39655(10) 0.48529(10) 0.0465(6) Uani 1 1 d . . . . .
C14 C 0.6925(2) 0.44705(11) 0.47469(12) 0.0531(6) Uani 1 1 d . . . . .
H14 H 0.775875 0.454914 0.488554 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6144(2) 0.48442(11) 0.44450(11) 0.0516(6) Uani 1 1 d . . . . .
H15 H 0.645597 0.517480 0.438020 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4872(2) 0.47457(10) 0.42265(10) 0.0447(5) Uani 1 1 d . . . . .
C17 C 0.4033(2) 0.51527(10) 0.39426(10) 0.0467(6) Uani 1 1 d . . . . .
C18 C 0.2794(2) 0.50382(11) 0.37962(11) 0.0533(6) Uani 1 1 d . . . . .
C19 C 0.2353(3) 0.45324(13) 0.38946(13) 0.0609(7) Uani 1 1 d . . . . .
H19 H 0.151(3) 0.4460(15) 0.3822(16) 0.091 Uiso 1 1 d . U . . .
C20 C 0.3151(2) 0.41409(11) 0.41535(12) 0.0555(7) Uani 1 1 d . . . . .
H20 H 0.284272 0.380818 0.421237 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4430(2) 0.42325(10) 0.43323(10) 0.0448(6) Uani 1 1 d . . . . .
C22 C 0.4495(2) 0.57071(10) 0.38494(11) 0.0506(6) Uani 1 1 d . . . . .
H22A H 0.500911 0.582951 0.423212 0.061 Uiso 1 1 calc R U . . .
H22B H 0.379005 0.594238 0.374292 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5233(2) 0.57497(9) 0.33600(11) 0.0461(6) Uani 1 1 d . . . . .
C24 C 0.6484(2) 0.58499(10) 0.35146(11) 0.0496(6) Uani 1 1 d . . . . .
C25 C 0.7193(2) 0.58265(11) 0.30798(12) 0.0555(7) Uani 1 1 d . . . . .
H25 H 0.804533 0.586597 0.320150 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6654(2) 0.57467(10) 0.24789(12) 0.0511(6) Uani 1 1 d . . . . .
H26 H 0.714643 0.570845 0.220119 0.061 Uiso 1 1 calc R U . . .
C27 C 0.4645(2) 0.57216(9) 0.27257(10) 0.0426(5) Uani 1 1 d . . . . .
C28 C 0.500000 0.17976(14) 0.250000 0.0517(9) Uani 1 2 d S T P . .
H28A H 0.566034 0.157093 0.243543 0.062 Uiso 0.5 1 calc R U P . .
H28B H 0.433965 0.157092 0.256455 0.062 Uiso 0.5 1 calc R U P . .
C29 C 0.8781(3) 0.20388(14) 0.31682(18) 0.0773(9) Uani 1 1 d . . . . .
H29A H 0.917039 0.185610 0.289085 0.116 Uiso 1 1 calc R U . . .
H29B H 0.919014 0.195037 0.357862 0.116 Uiso 1 1 calc R U . . .
H29C H 0.883242 0.241341 0.310933 0.116 Uiso 1 1 calc R U . . .
C30 C 0.1084(3) 0.28286(17) 0.43376(17) 0.0859(11) Uani 1 1 d . . . . .
H30A H 0.070679 0.297422 0.464224 0.129 Uiso 1 1 calc R U . . .
H30B H 0.101205 0.245022 0.433654 0.129 Uiso 1 1 calc R U . . .
H30C H 0.067796 0.296458 0.394552 0.129 Uiso 1 1 calc R U . . .
C31 C 0.8535(3) 0.36608(14) 0.53205(17) 0.0773(9) Uani 1 1 d . . . . .
H31A H 0.893731 0.335117 0.551898 0.116 Uiso 1 1 calc R U . . .
H31B H 0.875802 0.396190 0.558181 0.116 Uiso 1 1 calc R U . . .
H31C H 0.878754 0.371833 0.494748 0.116 Uiso 1 1 calc R U . . .
C32 C 0.0749(3) 0.53316(18) 0.3327(2) 0.1108(15) Uani 1 1 d . . . . .
H32A H 0.031656 0.565113 0.317895 0.166 Uiso 1 1 calc R U . . .
H32B H 0.038641 0.517721 0.363298 0.166 Uiso 1 1 calc R U . . .
H32C H 0.069079 0.508680 0.299738 0.166 Uiso 1 1 calc R U . . .
C33 C 0.8273(3) 0.60106(18) 0.43215(16) 0.0910(12) Uani 1 1 d . . . . .
H33A H 0.847843 0.609116 0.474834 0.137 Uiso 1 1 calc R U . . .
H33B H 0.858528 0.628378 0.410327 0.137 Uiso 1 1 calc R U . . .
H33C H 0.863500 0.567793 0.425464 0.137 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
Br1 C34 1.625(18) . ?
C34 C35 1.540(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.599(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.518(16) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.550(16) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.520(17) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 Br2 1.626(18) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
O1 C2 1.375(3) . ?
O1 C29 1.414(4) . ?
O2 C7 1.384(3) . ?
O2 C30 1.402(3) . ?
O3 C13 1.381(3) . ?
O3 C31 1.409(3) . ?
O4 C18 1.385(3) . ?
O4 C32 1.393(4) . ?
O5 C24 1.382(3) . ?
O5 C33 1.399(4) . ?
C1 C2 1.383(4) . ?
C1 C10 1.434(4) . ?
C1 C28 1.536(3) . ?
C2 C3 1.413(4) . ?
C3 C4 1.353(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.427(4) . ?
C5 C10 1.435(3) . ?
C6 C7 1.381(4) . ?
C6 C11 1.527(3) . ?
C7 C8 1.408(4) . ?
C8 C9 1.358(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.411(4) . ?
C9 H9 0.9300 . ?
C11 C12 1.522(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.382(3) . ?
C12 C21 1.435(3) . ?
C13 C14 1.406(4) . ?
C14 C15 1.356(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.409(3) . ?
C15 H15 0.9300 . ?
C16 C21 1.428(3) . ?
C16 C17 1.437(3) . ?
C17 C18 1.374(4) . ?
C17 C22 1.525(4) . ?
C18 C19 1.406(4) . ?
C19 C20 1.367(4) . ?
C19 H19 0.94(4) . ?
C20 C21 1.406(3) . ?
C20 H20 0.9300 . ?
C22 C23 1.527(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.379(4) . ?
C23 C27 1.433(3) . ?
C24 C25 1.398(4) . ?
C25 C26 1.366(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.414(3) 2_655 ?
C26 H26 0.9300 . ?
C27 C27 1.429(5) 2_655 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
C35 C34 Br1 129.1(15) . . ?
C35 C34 H34A 105.0 . . ?
Br1 C34 H34A 105.0 . . ?
C35 C34 H34B 105.0 . . ?
Br1 C34 H34B 105.0 . . ?
H34A C34 H34B 105.9 . . ?
C34 C35 C36 100.2(14) . . ?
C34 C35 H35A 111.7 . . ?
C36 C35 H35A 111.7 . . ?
C34 C35 H35B 111.7 . . ?
C36 C35 H35B 111.7 . . ?
H35A C35 H35B 109.5 . . ?
C37 C36 C35 101.4(14) . . ?
C37 C36 H36A 111.5 . . ?
C35 C36 H36A 111.5 . . ?
C37 C36 H36B 111.5 . . ?
C35 C36 H36B 111.5 . . ?
H36A C36 H36B 109.3 . . ?
C36 C37 C38 104.0(14) . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 109.0 . . ?
C39 C38 C37 103.5(14) . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
C37 C38 H38B 111.1 . . ?
H38A C38 H38B 109.0 . . ?
C38 C39 Br2 128.6(13) . . ?
C38 C39 H39A 105.2 . . ?
Br2 C39 H39A 105.2 . . ?
C38 C39 H39B 105.2 . . ?
Br2 C39 H39B 105.2 . . ?
H39A C39 H39B 105.9 . . ?
C2 O1 C29 118.7(2) . . ?
C7 O2 C30 119.3(2) . . ?
C13 O3 C31 119.1(2) . . ?
C18 O4 C32 119.2(3) . . ?
C24 O5 C33 119.4(2) . . ?
C2 C1 C10 118.1(2) . . ?
C2 C1 C28 120.4(2) . . ?
C10 C1 C28 121.48(19) . . ?
O1 C2 C1 118.0(2) . . ?
O1 C2 C3 121.3(2) . . ?
C1 C2 C3 120.7(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 C10 117.2(2) . . ?
C6 C5 C10 121.2(2) . . ?
C7 C6 C5 118.3(2) . . ?
C7 C6 C11 120.6(2) . . ?
C5 C6 C11 121.1(2) . . ?
C6 C7 O2 117.0(2) . . ?
C6 C7 C8 120.7(3) . . ?
O2 C7 C8 122.3(2) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C1 122.3(2) . . ?
C9 C10 C5 116.7(2) . . ?
C1 C10 C5 120.9(2) . . ?
C12 C11 C6 116.7(2) . . ?
C12 C11 H11A 108.1 . . ?
C6 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C6 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C13 C12 C21 118.2(2) . . ?
C13 C12 C11 120.1(2) . . ?
C21 C12 C11 121.3(2) . . ?
O3 C13 C12 117.0(2) . . ?
O3 C13 C14 122.0(2) . . ?
C12 C13 C14 120.9(2) . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.9(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C21 117.4(2) . . ?
C15 C16 C17 121.7(2) . . ?
C21 C16 C17 120.8(2) . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 C22 120.9(2) . . ?
C16 C17 C22 121.0(2) . . ?
C17 C18 O4 117.6(2) . . ?
C17 C18 C19 121.5(2) . . ?
O4 C18 C19 120.9(2) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 117(2) . . ?
C18 C19 H19 122(2) . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 117.9(2) . . ?
C20 C21 C12 121.3(2) . . ?
C16 C21 C12 120.8(2) . . ?
C17 C22 C23 114.9(2) . . ?
C17 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C17 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 C27 117.5(2) . . ?
C24 C23 C22 120.8(2) . . ?
C27 C23 C22 121.6(2) . . ?
C23 C24 O5 116.7(2) . . ?
C23 C24 C25 121.2(2) . . ?
O5 C24 C25 122.2(2) . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.8(2) . 2_655 ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 2_655 . ?
C26 C27 C27 117.4(3) 2_655 2_655 ?
C26 C27 C23 121.3(2) 2_655 . ?
C27 C27 C23 121.0(3) 2_655 . ?
C1 C28 C1 114.8(3) 2_655 . ?
C1 C28 H28A 108.6 2_655 . ?
C1 C28 H28A 108.6 . . ?
C1 C28 H28B 108.6 2_655 . ?
C1 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 C35 C36 173(2) . . . . ?
C34 C35 C36 C37 -176(3) . . . . ?
C35 C36 C37 C38 -167(3) . . . . ?
C36 C37 C38 C39 -119(3) . . . . ?
C37 C38 C39 Br2 -170(2) . . . . ?
C29 O1 C2 C1 162.4(3) . . . . ?
C29 O1 C2 C3 -20.3(4) . . . . ?
C10 C1 C2 O1 169.9(2) . . . . ?
C28 C1 C2 O1 -7.2(4) . . . . ?
C10 C1 C2 C3 -7.4(4) . . . . ?
C28 C1 C2 C3 175.4(2) . . . . ?
O1 C2 C3 C4 -174.7(3) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
C3 C4 C5 C6 173.6(3) . . . . ?
C3 C4 C5 C10 -2.7(4) . . . . ?
C4 C5 C6 C7 -170.9(2) . . . . ?
C10 C5 C6 C7 5.2(4) . . . . ?
C4 C5 C6 C11 5.9(4) . . . . ?
C10 C5 C6 C11 -178.0(2) . . . . ?
C5 C6 C7 O2 174.7(2) . . . . ?
C11 C6 C7 O2 -2.1(4) . . . . ?
C5 C6 C7 C8 -4.5(4) . . . . ?
C11 C6 C7 C8 178.7(3) . . . . ?
C30 O2 C7 C6 -179.1(3) . . . . ?
C30 O2 C7 C8 0.0(4) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
O2 C7 C8 C9 -178.3(3) . . . . ?
C7 C8 C9 C10 2.3(5) . . . . ?
C8 C9 C10 C1 174.8(3) . . . . ?
C8 C9 C10 C5 -1.5(4) . . . . ?
C2 C1 C10 C9 -168.8(2) . . . . ?
C28 C1 C10 C9 8.3(4) . . . . ?
C2 C1 C10 C5 7.3(4) . . . . ?
C28 C1 C10 C5 -175.5(2) . . . . ?
C4 C5 C10 C9 174.0(2) . . . . ?
C6 C5 C10 C9 -2.3(4) . . . . ?
C4 C5 C10 C1 -2.3(3) . . . . ?
C6 C5 C10 C1 -178.6(2) . . . . ?
C7 C6 C11 C12 -115.0(3) . . . . ?
C5 C6 C11 C12 68.3(3) . . . . ?
C6 C11 C12 C13 -116.0(3) . . . . ?
C6 C11 C12 C21 70.6(3) . . . . ?
C31 O3 C13 C12 167.8(3) . . . . ?
C31 O3 C13 C14 -14.9(4) . . . . ?
C21 C12 C13 O3 174.4(2) . . . . ?
C11 C12 C13 O3 0.8(3) . . . . ?
C21 C12 C13 C14 -3.0(4) . . . . ?
C11 C12 C13 C14 -176.5(2) . . . . ?
O3 C13 C14 C15 -175.6(2) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C21 -0.3(4) . . . . ?
C14 C15 C16 C17 175.8(2) . . . . ?
C15 C16 C17 C18 -173.8(2) . . . . ?
C21 C16 C17 C18 2.2(3) . . . . ?
C15 C16 C17 C22 1.8(3) . . . . ?
C21 C16 C17 C22 177.8(2) . . . . ?
C16 C17 C18 O4 173.7(2) . . . . ?
C22 C17 C18 O4 -1.8(3) . . . . ?
C16 C17 C18 C19 -2.8(4) . . . . ?
C22 C17 C18 C19 -178.3(2) . . . . ?
C32 O4 C18 C17 169.0(3) . . . . ?
C32 O4 C18 C19 -14.5(4) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
O4 C18 C19 C20 -174.9(3) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C16 -0.9(4) . . . . ?
C19 C20 C21 C12 175.9(3) . . . . ?
C15 C16 C21 C20 175.8(2) . . . . ?
C17 C16 C21 C20 -0.4(3) . . . . ?
C15 C16 C21 C12 -1.1(3) . . . . ?
C17 C16 C21 C12 -177.3(2) . . . . ?
C13 C12 C21 C20 -174.0(2) . . . . ?
C11 C12 C21 C20 -0.5(4) . . . . ?
C13 C12 C21 C16 2.8(3) . . . . ?
C11 C12 C21 C16 176.3(2) . . . . ?
C18 C17 C22 C23 -113.0(3) . . . . ?
C16 C17 C22 C23 71.6(3) . . . . ?
C17 C22 C23 C24 -110.4(3) . . . . ?
C17 C22 C23 C27 73.6(3) . . . . ?
C27 C23 C24 O5 167.5(2) . . . . ?
C22 C23 C24 O5 -8.6(3) . . . . ?
C27 C23 C24 C25 -11.7(4) . . . . ?
C22 C23 C24 C25 172.2(2) . . . . ?
C33 O5 C24 C23 170.8(3) . . . . ?
C33 O5 C24 C25 -10.1(4) . . . . ?
C23 C24 C25 C26 5.4(4) . . . . ?
O5 C24 C25 C26 -173.7(3) . . . . ?
C24 C25 C26 C27 4.4(4) . . . 2_655 ?
C24 C23 C27 C26 -164.8(2) . . . 2_655 ?
C22 C23 C27 C26 11.3(3) . . . 2_655 ?
C24 C23 C27 C27 8.7(3) . . . 2_655 ?
C22 C23 C27 C27 -175.20(16) . . . 2_655 ?
C2 C1 C28 C1 -103.7(2) . . . 2_655 ?
C10 C1 C28 C1 79.2(2) . . . 2_655 ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_PS6_OctBr2
_audit_block_doi                 10.5517/ccdc.csd.cc2lqy8k
_database_code_depnum_ccdc_archive 'CCDC 2405329'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4CE01320D 2025
loop_
_audit_author_name
_audit_author_address
'Talal Alazemi'
;Kuwait Univeristy
Kuwait
;
_audit_update_record             
;
2025-02-24 deposited with the CCDC.	2026-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H128 Br4 O12'
_chemical_formula_weight         1913.72

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.404(2)
_cell_length_b                   10.6754(7)
_cell_length_c                   24.3659(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.392(4)
_cell_angle_gamma                90
_cell_volume                     9781.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6302
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      66.17

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             4000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.473
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            37950
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         66.672
_diffrn_reflns_theta_full        66.672
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8578
_reflns_number_gt                4850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker Instrument Service v2019.9.0.0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  ?
_refine_special_details          
;
 The dibromooctane moiety encapsulated within the prism[6]arene cavity, which is  close to the symmetry element (2-fold rotation axis) is disordered and the modeling of this disorder  was carried out using PART -1 instruction with 50 % occupancies for two positions of guest molecule. The second dibromooctane molecule outside of the macrocyclic cavity which lies on the inversion center too is disordered and the modeling of this disorder  was carried out again using PART -1 instruction with 50 % occupancies for two positions of this molecule. SIMU and RIGU were used to restrain/constrain the thermal displacement parameters of the disordered
atoms, and SADI commands were used to adjust the geometry of the disordered fragments. 
 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1271P)²+8.4442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8578
_refine_ls_number_parameters     635
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2571
_refine_ls_wR_factor_gt          0.2133
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.75212(14) 0.7843(5) 0.5951(3) 0.1982(18) Uani 0.5 1 d D U P A -1
C46 C 0.7473(11) 0.6079(19) 0.5977(14) 0.235(12) Uani 0.5 1 d D U P A -1
H460 H 0.766006 0.588481 0.632802 0.282 Uiso 0.5 1 calc R U P A -1
H461 H 0.725542 0.601615 0.608543 0.282 Uiso 0.5 1 calc R U P A -1
C47 C 0.7460(9) 0.5102(19) 0.5713(13) 0.199(9) Uani 0.5 1 d D U P A -1
H47A H 0.764905 0.531938 0.555134 0.239 Uiso 0.5 1 calc R U P A -1
H47B H 0.724588 0.531566 0.540730 0.239 Uiso 0.5 1 calc R U P A -1
C48 C 0.7454(8) 0.396(2) 0.5587(12) 0.205(9) Uani 0.5 1 d D U P A -1
H48A H 0.763496 0.366586 0.592707 0.246 Uiso 0.5 1 calc R U P A -1
H48B H 0.723210 0.373318 0.565641 0.246 Uiso 0.5 1 calc R U P A -1
C49 C 0.7470(9) 0.310(2) 0.5248(13) 0.186(9) Uani 0.5 1 d D U P A -1
H49A H 0.769235 0.330142 0.517391 0.224 Uiso 0.5 1 calc R U P A -1
H49B H 0.728802 0.336766 0.490290 0.224 Uiso 0.5 1 calc R U P A -1
C50 C 0.7459(6) 0.193(2) 0.5180(11) 0.189(8) Uani 0.5 1 d D U P A -1
H50A H 0.763353 0.162272 0.552558 0.227 Uiso 0.5 1 calc R U P A -1
H50B H 0.723031 0.169803 0.522234 0.227 Uiso 0.5 1 calc R U P A -1
C51 C 0.7493(7) 0.1185(18) 0.4796(13) 0.158(7) Uani 0.5 1 d D U P A -1
H51A H 0.772831 0.137752 0.476891 0.190 Uiso 0.5 1 calc R U P A -1
H51B H 0.732892 0.151524 0.444610 0.190 Uiso 0.5 1 calc R U P A -1
C52 C 0.7468(6) -0.0021(17) 0.4720(9) 0.176(7) Uani 0.5 1 d D U P A -1
H52A H 0.762324 -0.031465 0.508655 0.212 Uiso 0.5 1 calc R U P A -1
H52B H 0.723004 -0.017171 0.474202 0.212 Uiso 0.5 1 calc R U P A -1
C53 C 0.7498(10) -0.086(2) 0.4406(14) 0.198(10) Uani 0.5 1 d D U P A -1
H53A H 0.772163 -0.053614 0.437583 0.237 Uiso 0.5 1 calc R U P A -1
H53B H 0.732410 -0.049174 0.407665 0.237 Uiso 0.5 1 calc R U P A -1
Br2 Br 0.7532(2) -0.2303(6) 0.4004(4) 0.264(3) Uani 0.5 1 d D U P A -1
Br3 Br 0.44878(9) 0.2692(3) 0.71473(14) 0.2141(11) Uani 0.5 1 d D U P B -1
C46A C 0.4256(10) 0.427(2) 0.713(2) 0.319(18) Uiso 0.5 1 d D U P B -1
H46A H 0.400677 0.413392 0.692662 0.383 Uiso 0.5 1 calc R U P B -1
H46B H 0.426899 0.446403 0.752481 0.383 Uiso 0.5 1 calc R U P B -1
C47A C 0.4361(9) 0.5416(19) 0.6888(11) 0.288(12) Uani 0.5 1 d D U P B -1
H47C H 0.455597 0.528003 0.672735 0.345 Uiso 0.5 1 calc R U P B -1
H47D H 0.416376 0.581997 0.660736 0.345 Uiso 0.5 1 calc R U P B -1
C48A C 0.4470(9) 0.607(3) 0.7436(11) 0.282(12) Uani 0.5 1 d D U P B -1
H48C H 0.462604 0.556903 0.774189 0.339 Uiso 0.5 1 calc R U P B -1
H48D H 0.427147 0.638550 0.755069 0.339 Uiso 0.5 1 calc R U P B -1
C49A C 0.4659(7) 0.704(3) 0.7221(13) 0.264(11) Uani 0.5 1 d D U P B -1
H49C H 0.457026 0.701624 0.680469 0.317 Uiso 0.5 1 calc R U P B -1
H49D H 0.458395 0.783998 0.733763 0.317 Uiso 0.5 1 calc R U P B -1
C50A C 0.5046(7) 0.708(3) 0.7373(7) 0.233(10) Uani 0.5 1 d D U P B -1
H50C H 0.512133 0.646144 0.714237 0.280 Uiso 0.5 1 calc R U P B -1
H50D H 0.511471 0.789659 0.726465 0.280 Uiso 0.5 1 calc R U P B -1
C51A C 0.5241(5) 0.686(3) 0.7969(7) 0.215(9) Uani 0.5 1 d D U P B -1
H51C H 0.512624 0.620526 0.812276 0.258 Uiso 0.5 1 calc R U P B -1
H51D H 0.524137 0.762032 0.818994 0.258 Uiso 0.5 1 calc R U P B -1
C52A C 0.5605(5) 0.6503(16) 0.8015(9) 0.174(7) Uani 0.5 1 d D U P B -1
H52C H 0.572434 0.644079 0.842463 0.208 Uiso 0.5 1 calc R U P B -1
H52D H 0.570735 0.722379 0.788185 0.208 Uiso 0.5 1 calc R U P B -1
C53A C 0.5729(4) 0.5397(16) 0.7755(7) 0.146(6) Uani 0.5 1 d D U P B -1
H53C H 0.598512 0.544892 0.784466 0.175 Uiso 0.5 1 calc R U P B -1
H53D H 0.562997 0.545722 0.734017 0.175 Uiso 0.5 1 calc R U P B -1
Br4 Br 0.56102(6) 0.3750(2) 0.79904(8) 0.1443(6) Uani 0.5 1 d D U P B -1
O1 O 0.68797(8) 0.5753(3) 0.72571(14) 0.0964(10) Uani 1 1 d . . . . .
C1 C 0.64424(10) 0.7311(4) 0.72075(16) 0.0642(9) Uani 1 1 d . . . . .
O2 O 0.51010(8) 0.9338(3) 0.60677(13) 0.0819(8) Uani 1 1 d . . . . .
C2 C 0.65526(11) 0.6252(4) 0.69705(17) 0.0703(10) Uani 1 1 d . . . . .
O3 O 0.52695(7) 0.5035(2) 0.59694(12) 0.0736(7) Uani 1 1 d . . . . .
C3 C 0.63364(11) 0.5732(4) 0.64579(19) 0.0799(12) Uani 1 1 d . . . . .
H3 H 0.641542 0.503125 0.630466 0.096 Uiso 1 1 calc R U . . .
C4 C 0.60156(11) 0.6225(4) 0.61815(17) 0.0720(10) Uani 1 1 d . . . . .
H4 H 0.588038 0.585817 0.583997 0.086 Uiso 1 1 calc R U . . .
O4 O 0.36362(8) 0.9027(3) 0.43636(13) 0.0900(9) Uani 1 1 d . . . . .
C5 C 0.58779(10) 0.7282(3) 0.63934(16) 0.0613(9) Uani 1 1 d . . . . .
O5 O 0.34770(8) 0.4335(2) 0.52126(12) 0.0803(8) Uani 1 1 d . . . . .
C6 C 0.55398(10) 0.7815(3) 0.61081(16) 0.0621(9) Uani 1 1 d . . . . .
O6 O 0.33809(9) 1.0354(3) 0.69231(13) 0.0882(9) Uani 1 1 d . . . . .
C7 C 0.54280(10) 0.8844(3) 0.63560(17) 0.0660(9) Uani 1 1 d . . . . .
C8 C 0.56516(12) 0.9382(4) 0.68624(18) 0.0756(11) Uani 1 1 d . . . . .
H8 H 0.557551 1.008873 0.701516 0.091 Uiso 1 1 calc R U . . .
C10 C 0.61033(10) 0.7819(3) 0.69206(16) 0.0625(9) Uani 1 1 d . . . . .
C9 C 0.59729(11) 0.8894(4) 0.71297(18) 0.0701(10) Uani 1 1 d . . . . .
H9 H 0.611407 0.927601 0.746292 0.084 Uiso 1 1 calc R U . . .
C13 C 0.49477(10) 0.5576(3) 0.57143(15) 0.0599(8) Uani 1 1 d . . . . .
C12 C 0.49506(10) 0.6765(3) 0.54823(15) 0.0607(9) Uani 1 1 d . . . . .
C11 C 0.53090(11) 0.7349(4) 0.55196(16) 0.0672(10) Uani 1 1 d . . . . .
H11A H 0.526688 0.805208 0.525551 0.081 Uiso 1 1 calc R U . . .
H11B H 0.544616 0.673639 0.538201 0.081 Uiso 1 1 calc R U . . .
C14 C 0.46235(10) 0.4975(3) 0.56687(17) 0.0659(9) Uani 1 1 d . . . . .
H14 H 0.462535 0.416692 0.581203 0.079 Uiso 1 1 calc R U . . .
C15 C 0.43080(10) 0.5548(3) 0.54199(16) 0.0636(9) Uani 1 1 d . . . . .
H15 H 0.409829 0.513461 0.540868 0.076 Uiso 1 1 calc R U . . .
C16 C 0.42895(10) 0.6759(3) 0.51772(15) 0.0593(8) Uani 1 1 d . . . . .
C17 C 0.39613(10) 0.7343(3) 0.49101(15) 0.0615(9) Uani 1 1 d . . . . .
C18 C 0.39594(11) 0.8470(4) 0.46244(17) 0.0705(10) Uani 1 1 d . . . . .
C45 C 0.3427(2) 1.2359(5) 0.7325(3) 0.133(2) Uani 1 1 d . . . . .
H45A H 0.349362 1.321243 0.728746 0.200 Uiso 1 1 calc R U . . .
H45B H 0.318090 1.232614 0.731025 0.200 Uiso 1 1 calc R U . . .
H45C H 0.357057 1.202926 0.768677 0.200 Uiso 1 1 calc R U . . .
C44 C 0.34830(17) 1.1595(4) 0.6845(2) 0.1043(17) Uani 1 1 d . . . . .
H44A H 0.333932 1.191923 0.647697 0.125 Uiso 1 1 calc R U . . .
H44B H 0.373085 1.162093 0.685529 0.125 Uiso 1 1 calc R U . . .
C43 C 0.3610(3) 0.2315(5) 0.4955(3) 0.149(3) Uani 1 1 d . . . . .
H43A H 0.363333 0.144944 0.506604 0.223 Uiso 1 1 calc R U . . .
H43B H 0.342935 0.240009 0.459143 0.223 Uiso 1 1 calc R U . . .
H43C H 0.383231 0.261675 0.492120 0.223 Uiso 1 1 calc R U . . .
C42 C 0.35083(17) 0.3060(4) 0.5398(2) 0.1004(16) Uani 1 1 d . . . . .
H42A H 0.328383 0.276356 0.543673 0.120 Uiso 1 1 calc R U . . .
H42B H 0.368863 0.298121 0.576801 0.120 Uiso 1 1 calc R U . . .
C41 C 0.32176(18) 1.0057(8) 0.3621(3) 0.143(3) Uani 1 1 d . . . . .
H41A H 0.319043 1.060129 0.329656 0.215 Uiso 1 1 calc R U . . .
H41B H 0.309642 0.928146 0.349305 0.215 Uiso 1 1 calc R U . . .
H41C H 0.311783 1.045015 0.389156 0.215 Uiso 1 1 calc R U . . .
C40 C 0.35964(16) 0.9811(6) 0.3896(2) 0.1141(18) Uani 1 1 d . . . . .
H40A H 0.369890 0.942160 0.362277 0.137 Uiso 1 1 calc R U . . .
H40B H 0.372036 1.059330 0.402231 0.137 Uiso 1 1 calc R U . . .
C20 C 0.45966(11) 0.8512(4) 0.49060(17) 0.0712(10) Uani 1 1 d . . . . .
H20 H 0.480480 0.892424 0.490807 0.085 Uiso 1 1 calc R U . . .
C19 C 0.42830(12) 0.9039(4) 0.46242(18) 0.0755(11) Uani 1 1 d . . . . .
H19 H 0.427919 0.978711 0.442675 0.091 Uiso 1 1 calc R U . . .
C21 C 0.46230(10) 0.7357(3) 0.51994(15) 0.0601(9) Uani 1 1 d . . . . .
C22 C 0.36092(10) 0.6726(4) 0.48914(16) 0.0667(9) Uani 1 1 d . . . . .
H22A H 0.341909 0.725003 0.465955 0.080 Uiso 1 1 calc R U . . .
H22B H 0.359576 0.593262 0.469170 0.080 Uiso 1 1 calc R U . . .
C23 C 0.35343(9) 0.6474(3) 0.54587(16) 0.0617(9) Uani 1 1 d . . . . .
C24 C 0.34613(10) 0.5258(3) 0.55982(16) 0.0656(9) Uani 1 1 d . . . . .
C25 C 0.33668(11) 0.5015(4) 0.60969(18) 0.0720(10) Uani 1 1 d . . . . .
H25 H 0.331484 0.419729 0.617683 0.086 Uiso 1 1 calc R U . . .
C26 C 0.33490(11) 0.5946(4) 0.64677(18) 0.0704(10) Uani 1 1 d . . . . .
H26 H 0.328786 0.575420 0.679825 0.084 Uiso 1 1 calc R U . . .
C27 C 0.34225(9) 0.7210(3) 0.63582(15) 0.0614(9) Uani 1 1 d . . . . .
C28 C 0.33931(10) 0.8191(4) 0.67296(16) 0.0657(9) Uani 1 1 d . . . . .
C29 C 0.34327(11) 0.9414(4) 0.65663(17) 0.0700(10) Uani 1 1 d . . . . .
C36 C 0.49441(16) 1.0215(6) 0.6356(3) 0.1162(18) Uani 1 1 d . . . . .
H36A H 0.507716 1.099293 0.640933 0.139 Uiso 1 1 calc R U . . .
H36B H 0.495479 0.989189 0.673319 0.139 Uiso 1 1 calc R U . . .
C35 C 0.73931(19) 0.4592(10) 0.7379(4) 0.186(4) Uani 1 1 d . . . . .
H35A H 0.750235 0.396332 0.720595 0.278 Uiso 1 1 calc R U . . .
H35B H 0.753183 0.534627 0.743175 0.278 Uiso 1 1 calc R U . . .
H35C H 0.738090 0.429884 0.774492 0.278 Uiso 1 1 calc R U . . .
C34 C 0.70281(17) 0.4852(8) 0.6998(3) 0.138(2) Uani 1 1 d . . . . .
H34A H 0.703747 0.514530 0.662582 0.165 Uiso 1 1 calc R U . . .
H34B H 0.688595 0.409379 0.694021 0.165 Uiso 1 1 calc R U . . .
C33 C 0.32946(11) 0.7955(4) 0.72808(17) 0.0691(10) Uani 1 1 d . . . . .
H33A H 0.307807 0.746110 0.717753 0.083 Uiso 1 1 calc R U . . .
H33B H 0.323620 0.875987 0.741402 0.083 Uiso 1 1 calc R U . . .
C32 C 0.35100(10) 0.7457(3) 0.58369(16) 0.0601(9) Uani 1 1 d . . . . .
C31 C 0.35551(11) 0.8731(4) 0.57081(17) 0.0707(10) Uani 1 1 d . . . . .
H31 H 0.361237 0.892704 0.537455 0.085 Uiso 1 1 calc R U . . .
C30 C 0.35166(12) 0.9667(4) 0.60593(18) 0.0754(11) Uani 1 1 d . . . . .
H30 H 0.354641 1.049311 0.596141 0.090 Uiso 1 1 calc R U . . .
C37 C 0.4579(2) 1.0454(9) 0.6034(4) 0.175(4) Uani 1 1 d . . . . .
H37A H 0.447878 1.104891 0.623750 0.263 Uiso 1 1 calc R U . . .
H37B H 0.456847 1.078644 0.566314 0.263 Uiso 1 1 calc R U . . .
H37C H 0.444626 0.968688 0.598656 0.263 Uiso 1 1 calc R U . . .
C38 C 0.52742(11) 0.3767(4) 0.61649(18) 0.0742(11) Uani 1 1 d . . . . .
H38A H 0.514398 0.323082 0.585118 0.089 Uiso 1 1 calc R U . . .
H38B H 0.516318 0.371539 0.646987 0.089 Uiso 1 1 calc R U . . .
C39 C 0.56560(13) 0.3356(4) 0.6384(2) 0.0916(13) Uani 1 1 d . . . . .
H39A H 0.566664 0.250722 0.651746 0.137 Uiso 1 1 calc R U . . .
H39B H 0.576300 0.340828 0.607827 0.137 Uiso 1 1 calc R U . . .
H39C H 0.578213 0.389088 0.669445 0.137 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
Br1 C46 1.896(19) . ?
C46 C47 1.219(16) . ?
C46 H460 0.9700 . ?
C46 H461 0.9700 . ?
C47 C48 1.252(15) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.250(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.265(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.261(16) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.300(15) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.207(14) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 Br2 1.852(17) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
Br3 C46A 1.91(2) . ?
C46A C47A 1.471(17) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C47A C48A 1.451(16) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C48A C49A 1.466(16) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C49A C50A 1.460(16) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C50A C51A 1.443(15) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C51A C52A 1.456(15) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C52A C53A 1.490(14) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C53A Br4 1.949(16) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
O1 C34 1.374(6) . ?
O1 C2 1.376(5) . ?
C1 C2 1.396(5) . ?
C1 C10 1.418(5) . ?
C1 C33 1.526(5) 2_656 ?
O2 C7 1.375(5) . ?
O2 C36 1.419(6) . ?
C2 C3 1.399(6) . ?
O3 C13 1.363(4) . ?
O3 C38 1.433(5) . ?
C3 C4 1.349(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(5) . ?
C4 H4 0.9300 . ?
O4 C18 1.377(5) . ?
O4 C40 1.384(5) . ?
C5 C6 1.424(5) . ?
C5 C10 1.444(5) . ?
O5 C24 1.376(5) . ?
O5 C42 1.428(5) . ?
C6 C7 1.387(5) . ?
C6 C11 1.533(5) . ?
O6 C29 1.382(5) . ?
O6 C44 1.415(5) . ?
C7 C8 1.406(6) . ?
C8 C9 1.344(6) . ?
C8 H8 0.9300 . ?
C10 C9 1.413(5) . ?
C9 H9 0.9300 . ?
C13 C12 1.391(5) . ?
C13 C14 1.404(5) . ?
C12 C21 1.417(5) . ?
C12 C11 1.522(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 C15 1.355(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.414(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.408(5) . ?
C16 C21 1.447(5) . ?
C17 C18 1.389(5) . ?
C17 C22 1.524(5) . ?
C18 C19 1.413(6) . ?
C45 C44 1.496(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C43 C42 1.489(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C41 C40 1.466(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C20 C19 1.345(6) . ?
C20 C21 1.413(5) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C22 C23 1.521(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.393(5) . ?
C23 C32 1.419(5) . ?
C24 C25 1.398(5) . ?
C25 C26 1.360(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.422(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.411(5) . ?
C27 C32 1.436(5) . ?
C28 C29 1.388(5) . ?
C28 C33 1.526(5) . ?
C29 C30 1.397(5) . ?
C36 C37 1.441(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 C34 1.487(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 C31 1.418(5) . ?
C31 C30 1.354(5) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.504(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
C47 C46 Br1 145(3) . . ?
C47 C46 H460 100.6 . . ?
Br1 C46 H460 100.6 . . ?
C47 C46 H461 100.6 . . ?
Br1 C46 H461 100.6 . . ?
H460 C46 H461 104.3 . . ?
C46 C47 C48 163(3) . . ?
C46 C47 H47A 95.4 . . ?
C48 C47 H47A 95.4 . . ?
C46 C47 H47B 95.4 . . ?
C48 C47 H47B 95.4 . . ?
H47A C47 H47B 103.3 . . ?
C49 C48 C47 151(4) . . ?
C49 C48 H48A 98.9 . . ?
C47 C48 H48A 98.9 . . ?
C49 C48 H48B 98.9 . . ?
C47 C48 H48B 98.9 . . ?
H48A C48 H48B 103.9 . . ?
C48 C49 C50 144(4) . . ?
C48 C49 H49A 100.9 . . ?
C50 C49 H49A 100.9 . . ?
C48 C49 H49B 100.9 . . ?
C50 C49 H49B 100.9 . . ?
H49A C49 H49B 104.4 . . ?
C51 C50 C49 135(3) . . ?
C51 C50 H50A 103.3 . . ?
C49 C50 H50A 103.3 . . ?
C51 C50 H50B 103.3 . . ?
C49 C50 H50B 103.3 . . ?
H50A C50 H50B 105.2 . . ?
C50 C51 C52 135(3) . . ?
C50 C51 H51A 103.5 . . ?
C52 C51 H51A 103.5 . . ?
C50 C51 H51B 103.5 . . ?
C52 C51 H51B 103.5 . . ?
H51A C51 H51B 105.3 . . ?
C53 C52 C51 144(3) . . ?
C53 C52 H52A 100.9 . . ?
C51 C52 H52A 100.9 . . ?
C53 C52 H52B 100.9 . . ?
C51 C52 H52B 100.9 . . ?
H52A C52 H52B 104.4 . . ?
C52 C53 Br2 172(3) . . ?
C52 C53 H53A 92.6 . . ?
Br2 C53 H53A 92.6 . . ?
C52 C53 H53B 92.6 . . ?
Br2 C53 H53B 92.6 . . ?
H53A C53 H53B 103.0 . . ?
C47A C46A Br3 123.5(18) . . ?
C47A C46A H46A 106.5 . . ?
Br3 C46A H46A 106.5 . . ?
C47A C46A H46B 106.5 . . ?
Br3 C46A H46B 106.5 . . ?
H46A C46A H46B 106.5 . . ?
C48A C47A C46A 94(3) . . ?
C48A C47A H47C 112.9 . . ?
C46A C47A H47C 112.9 . . ?
C48A C47A H47D 112.9 . . ?
C46A C47A H47D 112.9 . . ?
H47C C47A H47D 110.3 . . ?
C47A C48A C49A 93(2) . . ?
C47A C48A H48C 113.1 . . ?
C49A C48A H48C 113.1 . . ?
C47A C48A H48D 113.1 . . ?
C49A C48A H48D 113.1 . . ?
H48C C48A H48D 110.5 . . ?
C50A C49A C48A 122(3) . . ?
C50A C49A H49C 106.8 . . ?
C48A C49A H49C 106.8 . . ?
C50A C49A H49D 106.8 . . ?
C48A C49A H49D 106.8 . . ?
H49C C49A H49D 106.6 . . ?
C51A C50A C49A 117(2) . . ?
C51A C50A H50C 108.1 . . ?
C49A C50A H50C 108.1 . . ?
C51A C50A H50D 108.1 . . ?
C49A C50A H50D 108.1 . . ?
H50C C50A H50D 107.3 . . ?
C50A C51A C52A 110(2) . . ?
C50A C51A H51C 109.8 . . ?
C52A C51A H51C 109.8 . . ?
C50A C51A H51D 109.8 . . ?
C52A C51A H51D 109.8 . . ?
H51C C51A H51D 108.2 . . ?
C51A C52A C53A 128.1(18) . . ?
C51A C52A H52C 105.3 . . ?
C53A C52A H52C 105.3 . . ?
C51A C52A H52D 105.3 . . ?
C53A C52A H52D 105.3 . . ?
H52C C52A H52D 106.0 . . ?
C52A C53A Br4 116.8(12) . . ?
C52A C53A H53C 108.1 . . ?
Br4 C53A H53C 108.1 . . ?
C52A C53A H53D 108.1 . . ?
Br4 C53A H53D 108.1 . . ?
H53C C53A H53D 107.3 . . ?
C34 O1 C2 120.0(4) . . ?
C2 C1 C10 118.0(3) . . ?
C2 C1 C33 118.9(4) . 2_656 ?
C10 C1 C33 122.7(3) . 2_656 ?
C7 O2 C36 118.7(4) . . ?
O1 C2 C1 117.6(3) . . ?
O1 C2 C3 121.8(4) . . ?
C1 C2 C3 120.6(4) . . ?
C13 O3 C38 118.0(3) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 122.3(4) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C18 O4 C40 120.2(4) . . ?
C4 C5 C6 123.0(3) . . ?
C4 C5 C10 116.1(4) . . ?
C6 C5 C10 120.9(3) . . ?
C24 O5 C42 118.9(3) . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 C11 119.2(4) . . ?
C5 C6 C11 122.3(3) . . ?
C29 O6 C44 119.6(3) . . ?
O2 C7 C6 116.9(3) . . ?
O2 C7 C8 122.5(3) . . ?
C6 C7 C8 120.5(4) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C9 C10 C1 121.6(3) . . ?
C9 C10 C5 116.7(4) . . ?
C1 C10 C5 121.7(3) . . ?
C8 C9 C10 122.1(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
O3 C13 C12 116.9(3) . . ?
O3 C13 C14 122.9(3) . . ?
C12 C13 C14 120.2(3) . . ?
C13 C12 C21 119.2(3) . . ?
C13 C12 C11 118.0(3) . . ?
C21 C12 C11 122.7(3) . . ?
C12 C11 C6 118.0(3) . . ?
C12 C11 H11A 107.8 . . ?
C6 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C6 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 C21 121.3(3) . . ?
C15 C16 C21 117.0(3) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C22 119.4(3) . . ?
C16 C17 C22 121.6(3) . . ?
O4 C18 C17 118.1(3) . . ?
O4 C18 C19 121.7(3) . . ?
C17 C18 C19 120.2(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O6 C44 C45 106.9(4) . . ?
O6 C44 H44A 110.3 . . ?
C45 C44 H44A 110.3 . . ?
O6 C44 H44B 110.3 . . ?
C45 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 C42 C43 107.2(4) . . ?
O5 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
O5 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C40 C41 109.6(5) . . ?
O4 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
O4 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C19 C20 C21 122.8(4) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C21 C12 123.6(3) . . ?
C20 C21 C16 115.9(3) . . ?
C12 C21 C16 120.4(3) . . ?
C23 C22 C17 118.1(3) . . ?
C23 C22 H22A 107.8 . . ?
C17 C22 H22A 107.8 . . ?
C23 C22 H22B 107.8 . . ?
C17 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
C24 C23 C32 118.1(3) . . ?
C24 C23 C22 119.8(3) . . ?
C32 C23 C22 121.9(3) . . ?
O5 C24 C23 116.5(3) . . ?
O5 C24 C25 122.6(3) . . ?
C23 C24 C25 120.9(4) . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 C32 121.2(3) . . ?
C26 C27 C32 117.1(3) . . ?
C29 C28 C27 118.4(3) . . ?
C29 C28 C33 119.2(3) . . ?
C27 C28 C33 122.2(3) . . ?
O6 C29 C28 116.9(3) . . ?
O6 C29 C30 122.3(3) . . ?
C28 C29 C30 120.8(4) . . ?
O2 C36 C37 111.0(5) . . ?
O2 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
O2 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C34 C35 108.0(6) . . ?
O1 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
O1 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C28 C33 C1 120.2(3) . 2_656 ?
C28 C33 H33A 107.3 . . ?
C1 C33 H33A 107.3 2_656 . ?
C28 C33 H33B 107.3 . . ?
C1 C33 H33B 107.3 2_656 . ?
H33A C33 H33B 106.9 . . ?
C31 C32 C23 121.9(3) . . ?
C31 C32 C27 116.8(3) . . ?
C23 C32 C27 121.3(3) . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 C39 107.8(4) . . ?
O3 C38 H38A 110.2 . . ?
C39 C38 H38A 110.2 . . ?
O3 C38 H38B 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 C46 C47 C48 170(9) . . . . ?
C46 C47 C48 C49 -168(10) . . . . ?
C47 C48 C49 C50 180(100) . . . . ?
C48 C49 C50 C51 -177(4) . . . . ?
C49 C50 C51 C52 -177(3) . . . . ?
C50 C51 C52 C53 -178(4) . . . . ?
Br3 C46A C47A C48A -115(4) . . . . ?
C46A C47A C48A C49A 166(3) . . . . ?
C47A C48A C49A C50A -105(3) . . . . ?
C48A C49A C50A C51A -44(4) . . . . ?
C49A C50A C51A C52A 160(3) . . . . ?
C50A C51A C52A C53A -61(4) . . . . ?
C51A C52A C53A Br4 -62(3) . . . . ?
C34 O1 C2 C1 -168.9(5) . . . . ?
C34 O1 C2 C3 10.7(7) . . . . ?
C10 C1 C2 O1 -178.9(4) . . . . ?
C33 C1 C2 O1 8.0(5) 2_656 . . . ?
C10 C1 C2 C3 1.4(6) . . . . ?
C33 C1 C2 C3 -171.7(4) 2_656 . . . ?
O1 C2 C3 C4 179.7(4) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 C6 -179.9(4) . . . . ?
C3 C4 C5 C10 0.9(6) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
C10 C5 C6 C7 -1.5(5) . . . . ?
C4 C5 C6 C11 -5.1(5) . . . . ?
C10 C5 C6 C11 174.1(3) . . . . ?
C36 O2 C7 C6 167.3(4) . . . . ?
C36 O2 C7 C8 -16.1(6) . . . . ?
C5 C6 C7 O2 179.7(3) . . . . ?
C11 C6 C7 O2 4.0(5) . . . . ?
C5 C6 C7 C8 3.0(5) . . . . ?
C11 C6 C7 C8 -172.7(3) . . . . ?
O2 C7 C8 C9 -178.7(4) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C2 C1 C10 C9 -179.5(3) . . . . ?
C33 C1 C10 C9 -6.7(5) 2_656 . . . ?
C2 C1 C10 C5 -1.1(5) . . . . ?
C33 C1 C10 C5 171.8(3) 2_656 . . . ?
C4 C5 C10 C9 178.5(3) . . . . ?
C6 C5 C10 C9 -0.8(5) . . . . ?
C4 C5 C10 C1 -0.1(5) . . . . ?
C6 C5 C10 C1 -179.3(3) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C1 C10 C9 C8 -179.8(4) . . . . ?
C5 C10 C9 C8 1.7(6) . . . . ?
C38 O3 C13 C12 -174.4(3) . . . . ?
C38 O3 C13 C14 4.1(5) . . . . ?
O3 C13 C12 C21 178.4(3) . . . . ?
C14 C13 C12 C21 -0.1(5) . . . . ?
O3 C13 C12 C11 1.3(5) . . . . ?
C14 C13 C12 C11 -177.3(3) . . . . ?
C13 C12 C11 C6 -72.8(4) . . . . ?
C21 C12 C11 C6 110.2(4) . . . . ?
C7 C6 C11 C12 -68.1(5) . . . . ?
C5 C6 C11 C12 116.3(4) . . . . ?
O3 C13 C14 C15 179.0(4) . . . . ?
C12 C13 C14 C15 -2.6(6) . . . . ?
C13 C14 C15 C16 2.2(6) . . . . ?
C14 C15 C16 C17 178.9(4) . . . . ?
C14 C15 C16 C21 0.7(5) . . . . ?
C15 C16 C17 C18 -173.0(3) . . . . ?
C21 C16 C17 C18 5.1(5) . . . . ?
C15 C16 C17 C22 2.7(5) . . . . ?
C21 C16 C17 C22 -179.3(3) . . . . ?
C40 O4 C18 C17 -153.4(5) . . . . ?
C40 O4 C18 C19 28.9(7) . . . . ?
C16 C17 C18 O4 179.7(3) . . . . ?
C22 C17 C18 O4 4.0(5) . . . . ?
C16 C17 C18 C19 -2.6(6) . . . . ?
C22 C17 C18 C19 -178.3(4) . . . . ?
C29 O6 C44 C45 -174.6(5) . . . . ?
C24 O5 C42 C43 -166.1(5) . . . . ?
C18 O4 C40 C41 167.5(5) . . . . ?
C21 C20 C19 C18 2.1(7) . . . . ?
O4 C18 C19 C20 176.6(4) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C19 C20 C21 C12 177.8(4) . . . . ?
C19 C20 C21 C16 0.3(6) . . . . ?
C13 C12 C21 C20 -174.2(3) . . . . ?
C11 C12 C21 C20 2.7(5) . . . . ?
C13 C12 C21 C16 3.1(5) . . . . ?
C11 C12 C21 C16 -179.9(3) . . . . ?
C17 C16 C21 C20 -4.0(5) . . . . ?
C15 C16 C21 C20 174.2(3) . . . . ?
C17 C16 C21 C12 178.5(3) . . . . ?
C15 C16 C21 C12 -3.4(5) . . . . ?
C18 C17 C22 C23 -121.7(4) . . . . ?
C16 C17 C22 C23 62.7(5) . . . . ?
C17 C22 C23 C24 -122.7(4) . . . . ?
C17 C22 C23 C32 62.0(5) . . . . ?
C42 O5 C24 C23 162.0(4) . . . . ?
C42 O5 C24 C25 -20.0(6) . . . . ?
C32 C23 C24 O5 178.1(3) . . . . ?
C22 C23 C24 O5 2.7(5) . . . . ?
C32 C23 C24 C25 0.0(6) . . . . ?
C22 C23 C24 C25 -175.4(4) . . . . ?
O5 C24 C25 C26 -179.2(4) . . . . ?
C23 C24 C25 C26 -1.2(6) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C25 C26 C27 C28 177.8(4) . . . . ?
C25 C26 C27 C32 1.0(6) . . . . ?
C26 C27 C28 C29 -173.4(4) . . . . ?
C32 C27 C28 C29 3.3(6) . . . . ?
C26 C27 C28 C33 2.3(6) . . . . ?
C32 C27 C28 C33 179.0(3) . . . . ?
C44 O6 C29 C28 167.8(4) . . . . ?
C44 O6 C29 C30 -13.0(6) . . . . ?
C27 C28 C29 O6 176.2(4) . . . . ?
C33 C28 C29 O6 0.3(6) . . . . ?
C27 C28 C29 C30 -3.0(6) . . . . ?
C33 C28 C29 C30 -178.8(4) . . . . ?
C7 O2 C36 C37 -169.3(6) . . . . ?
C2 O1 C34 C35 174.1(6) . . . . ?
C29 C28 C33 C1 -113.9(4) . . . 2_656 ?
C27 C28 C33 C1 70.4(5) . . . 2_656 ?
C24 C23 C32 C31 -175.5(4) . . . . ?
C22 C23 C32 C31 -0.1(6) . . . . ?
C24 C23 C32 C27 1.7(5) . . . . ?
C22 C23 C32 C27 177.0(3) . . . . ?
C28 C27 C32 C31 -1.7(5) . . . . ?
C26 C27 C32 C31 175.1(4) . . . . ?
C28 C27 C32 C23 -179.0(3) . . . . ?
C26 C27 C32 C23 -2.2(5) . . . . ?
C23 C32 C31 C30 177.1(4) . . . . ?
C27 C32 C31 C30 -0.1(6) . . . . ?
C32 C31 C30 C29 0.4(7) . . . . ?
O6 C29 C30 C31 -177.9(4) . . . . ?
C28 C29 C30 C31 1.2(7) . . . . ?
C13 O3 C38 C39 175.5(3) . . . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_PS6_HexBr2
_audit_block_doi                 10.5517/ccdc.csd.cc2lqy7j
_database_code_depnum_ccdc_archive 'CCDC 2405328'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D4CE01320D 2025
loop_
_audit_author_name
_audit_author_address
'Talal Alazemi'
;Kuwait Univeristy
Kuwait
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2026-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H96 O12, 2(C6 H12 Br2)'
_chemical_formula_sum            'C102 H120 Br4 O12'
_chemical_formula_weight         1857.61

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.7491(9)
_cell_length_b                   10.4816(2)
_cell_length_c                   23.9295(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.0540(10)
_cell_angle_gamma                90
_cell_volume                     9291.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      3.8644
_cell_measurement_theta_max      66.3420
_cell_measurement_temperature    296(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.587
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            63214
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         66.713
_diffrn_reflns_theta_full        66.713
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8140
_reflns_number_gt                6467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear 2.1 (Rigaku, 2016)'
_computing_cell_refinement       'CrystalClear 2.1 (Rigaku, 2016)'
_computing_data_reduction        'CrystalClear 2.1 (Rigaku, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  ?
_refine_special_details          
;
 The distance between two atoms ( C36 & C37) was adjusted by DFIX, and  SIMU & DELU were used to restrain/constrain  the thermal displacement parameters of these atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+15.9923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8140
_refine_ls_number_parameters     538
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.75258(2) 0.67209(4) 0.57968(2) 0.09163(18) Uani 1 1 d . . . . .
C1 C 0.64254(6) 0.2582(2) 0.20370(10) 0.0363(5) Uani 1 1 d . . . . .
Br2 Br 0.56313(2) 0.60691(6) 0.29249(2) 0.1065(2) Uani 1 1 d . . . . .
C2 C 0.65265(7) 0.3630(3) 0.17676(11) 0.0420(6) Uani 1 1 d . . . . .
O1 O 0.66328(6) -0.05075(17) 0.29063(8) 0.0496(5) Uani 1 1 d . . . . .
O2 O 0.68649(5) 0.4128(2) 0.20182(9) 0.0604(6) Uani 1 1 d . . . . .
O3 O 0.34118(5) 0.56093(17) 0.03133(8) 0.0472(4) Uani 1 1 d . . . . .
C3 C 0.62899(7) 0.4143(3) 0.12554(12) 0.0499(7) Uani 1 1 d . . . . .
H3 H 0.636303 0.484179 0.107883 0.060 Uiso 1 1 calc R U . . .
O4 O 0.50386(5) 0.0528(2) 0.10430(10) 0.0586(5) Uani 1 1 d . U . . .
C4 C 0.59570(7) 0.3641(3) 0.10132(12) 0.0460(6) Uani 1 1 d . . . . .
H4 H 0.580839 0.399670 0.067095 0.055 Uiso 1 1 calc R U . . .
O5 O 0.52164(5) 0.48421(19) 0.09146(9) 0.0492(5) Uani 1 1 d . . . . .
C5 C 0.58298(6) 0.2592(2) 0.12663(10) 0.0365(5) Uani 1 1 d . . . . .
O6 O 0.35148(5) 0.0866(2) -0.06017(9) 0.0579(5) Uani 1 1 d . . . . .
C6 C 0.54788(6) 0.2058(2) 0.10180(11) 0.0380(5) Uani 1 1 d . . . . .
C7 C 0.53728(7) 0.1039(3) 0.12991(12) 0.0424(6) Uani 1 1 d . . . . .
C10 C 0.60713(6) 0.2070(2) 0.17900(10) 0.0362(5) Uani 1 1 d . . . . .
C9 C 0.59462(7) 0.1009(3) 0.20378(12) 0.0445(6) Uani 1 1 d . . . . .
H9 H 0.609960 0.063175 0.237026 0.053 Uiso 1 1 calc R U . . .
C8 C 0.56093(8) 0.0517(3) 0.18076(13) 0.0493(7) Uani 1 1 d . . . . .
H8 H 0.553523 -0.017068 0.198930 0.059 Uiso 1 1 calc R U . . .
C11 C 0.52318(7) 0.2490(3) 0.04311(11) 0.0415(6) Uani 1 1 d . . . . .
H11A H 0.517771 0.175584 0.017344 0.050 Uiso 1 1 calc R U . . .
H11B H 0.536333 0.309466 0.026389 0.050 Uiso 1 1 calc R U . . .
C12 C 0.48760(7) 0.3105(2) 0.04342(10) 0.0375(5) Uani 1 1 d . . . . .
C13 C 0.48822(7) 0.4301(2) 0.06759(10) 0.0383(5) Uani 1 1 d . . . . .
C14 C 0.45607(7) 0.4927(3) 0.06731(11) 0.0413(6) Uani 1 1 d . . . . .
H14 H 0.457062 0.574031 0.083208 0.050 Uiso 1 1 calc R U . . .
C15 C 0.42361(7) 0.4354(2) 0.04406(11) 0.0373(5) Uani 1 1 d . . . . .
H15 H 0.402719 0.477606 0.045216 0.045 Uiso 1 1 calc R U . . .
C16 C 0.42074(6) 0.3132(2) 0.01815(10) 0.0345(5) Uani 1 1 d . . . . .
C17 C 0.38653(6) 0.2545(2) -0.00703(10) 0.0347(5) Uani 1 1 d . . . . .
C18 C 0.38503(7) 0.1413(3) -0.03681(11) 0.0410(6) Uani 1 1 d . . . . .
C19 C 0.41682(7) 0.0816(3) -0.04081(13) 0.0472(6) Uani 1 1 d . . . . .
H19 H 0.415290 0.005956 -0.061694 0.057 Uiso 1 1 calc R U . . .
C23 C 0.34677(6) 0.3433(2) 0.05543(10) 0.0334(5) Uani 1 1 d . . . . .
C22 C 0.35172(6) 0.3184(2) -0.00436(10) 0.0349(5) Uani 1 1 d . . . . .
H22A H 0.349762 0.399487 -0.024559 0.042 Uiso 1 1 calc R U . . .
H22B H 0.331703 0.265867 -0.026295 0.042 Uiso 1 1 calc R U . . .
C21 C 0.45337(6) 0.2512(2) 0.01637(10) 0.0363(5) Uani 1 1 d . . . . .
C20 C 0.44958(7) 0.1335(3) -0.01451(12) 0.0441(6) Uani 1 1 d . . . . .
H20 H 0.470212 0.091037 -0.016710 0.053 Uiso 1 1 calc R U . . .
C30 C 0.66319(6) 0.1681(2) 0.31152(10) 0.0353(5) Uani 1 1 d . . . . .
C29 C 0.65982(7) 0.0439(2) 0.32852(11) 0.0390(5) Uani 1 1 d . . . . .
C28 C 0.65294(8) 0.0172(2) 0.38178(12) 0.0438(6) Uani 1 1 d . . . . .
H28 H 0.650075 -0.066943 0.391928 0.053 Uiso 1 1 calc R U . . .
C27 C 0.34956(7) 0.1134(2) 0.08126(11) 0.0404(6) Uani 1 1 d . . . . .
H27 H 0.354184 0.093507 0.046263 0.049 Uiso 1 1 calc R U . . .
C26 C 0.34529(6) 0.2429(2) 0.09487(10) 0.0330(5) Uani 1 1 d . . . . .
C25 C 0.33314(7) 0.4926(2) 0.12393(12) 0.0429(6) Uani 1 1 d . . . . .
H25 H 0.328764 0.576145 0.133040 0.051 Uiso 1 1 calc R U . . .
C24 C 0.34064(6) 0.4666(2) 0.07087(11) 0.0363(5) Uani 1 1 d . . . . .
C31 C 0.66152(6) 0.2688(2) 0.35046(10) 0.0344(5) Uani 1 1 d . . . . .
C35 C 0.73729(11) 0.5399(5) 0.2077(2) 0.0980(15) Uani 1 1 d . . . . .
H35A H 0.736608 0.574150 0.244593 0.147 Uiso 1 1 calc R U . . .
H35B H 0.747475 0.601952 0.187621 0.147 Uiso 1 1 calc R U . . .
H35C H 0.751855 0.464146 0.214243 0.147 Uiso 1 1 calc R U . . .
C34 C 0.69982(9) 0.5079(4) 0.17148(15) 0.0655(9) Uani 1 1 d . . . . .
H34A H 0.684607 0.583131 0.165779 0.079 Uiso 1 1 calc R U . . .
H34B H 0.700054 0.476372 0.133476 0.079 Uiso 1 1 calc R U . . .
C33 C 0.67093(7) 0.1932(3) 0.25359(10) 0.0386(5) Uani 1 1 d . . . . .
H33A H 0.676509 0.111712 0.239067 0.046 Uiso 1 1 calc R U . . .
H33B H 0.692692 0.244479 0.261999 0.046 Uiso 1 1 calc R U . . .
C32 C 0.66777(7) 0.3973(2) 0.33805(11) 0.0393(6) Uani 1 1 d . . . . .
H32 H 0.672610 0.416852 0.303184 0.047 Uiso 1 1 calc R U . . .
C36 C 0.48807(11) -0.0248(5) 0.1389(2) 0.1021(15) Uani 1 1 d D U . . .
H36A H 0.489355 0.019360 0.175041 0.123 Uiso 1 1 calc R U . . .
H36B H 0.501766 -0.103293 0.148690 0.123 Uiso 1 1 calc R U . . .
C37 C 0.45053(13) -0.0555(7) 0.1088(3) 0.139(2) Uani 1 1 d D U . . .
H37A H 0.436055 0.020038 0.105439 0.208 Uiso 1 1 calc R U . . .
H37B H 0.442119 -0.118870 0.130718 0.208 Uiso 1 1 calc R U . . .
H37C H 0.448679 -0.087965 0.070545 0.208 Uiso 1 1 calc R U . . .
C38 C 0.52339(8) 0.6124(3) 0.11269(13) 0.0498(7) Uani 1 1 d . . . . .
H38A H 0.513004 0.617197 0.144909 0.060 Uiso 1 1 calc R U . . .
H38B H 0.509873 0.668783 0.081858 0.060 Uiso 1 1 calc R U . . .
C39 C 0.56237(9) 0.6520(3) 0.13281(15) 0.0609(8) Uani 1 1 d . . . . .
H39A H 0.575654 0.594273 0.162514 0.091 Uiso 1 1 calc R U . . .
H39B H 0.564206 0.736910 0.148459 0.091 Uiso 1 1 calc R U . . .
H39C H 0.572159 0.650120 0.100322 0.091 Uiso 1 1 calc R U . . .
C46 C 0.56890(13) 0.4342(6) 0.2653(2) 0.1066(16) Uani 1 1 d . . . . .
H46A H 0.558491 0.430727 0.223188 0.128 Uiso 1 1 calc R U . . .
H46B H 0.594430 0.415091 0.274166 0.128 Uiso 1 1 calc R U . . .
C45 C 0.65636(15) -0.2555(4) 0.24889(18) 0.0920(14) Uani 1 1 d . . . . .
H45A H 0.640255 -0.223911 0.213020 0.138 Uiso 1 1 calc R U . . .
H45B H 0.650506 -0.342662 0.254418 0.138 Uiso 1 1 calc R U . . .
H45C H 0.680770 -0.250516 0.247162 0.138 Uiso 1 1 calc R U . . .
C44 C 0.65258(12) -0.1767(3) 0.29876(15) 0.0670(9) Uani 1 1 d . . . . .
H44A H 0.627720 -0.177551 0.299699 0.080 Uiso 1 1 calc R U . . .
H44B H 0.667715 -0.210835 0.335455 0.080 Uiso 1 1 calc R U . . .
C43 C 0.35697(14) 0.7644(3) 0.00543(19) 0.0880(13) Uani 1 1 d . . . . .
H43A H 0.380359 0.738335 0.003593 0.132 Uiso 1 1 calc R U . . .
H43B H 0.357440 0.853584 0.014721 0.132 Uiso 1 1 calc R U . . .
H43C H 0.339416 0.749437 -0.031684 0.132 Uiso 1 1 calc R U . . .
C42 C 0.34717(10) 0.6897(3) 0.05141(14) 0.0563(8) Uani 1 1 d . . . . .
H42A H 0.366558 0.693253 0.087826 0.068 Uiso 1 1 calc R U . . .
H42B H 0.325503 0.724268 0.058083 0.068 Uiso 1 1 calc R U . . .
C41 C 0.30535(11) -0.0235(5) -0.12812(18) 0.0938(14) Uani 1 1 d . . . . .
H41A H 0.296897 -0.042776 -0.095162 0.141 Uiso 1 1 calc R U . . .
H41B H 0.300685 -0.094749 -0.154512 0.141 Uiso 1 1 calc R U . . .
H41C H 0.292983 0.050434 -0.147895 0.141 Uiso 1 1 calc R U . . .
C40 C 0.34500(9) 0.0021(4) -0.10759(14) 0.0674(9) Uani 1 1 d . . . . .
H40A H 0.358168 -0.076795 -0.095609 0.081 Uiso 1 1 calc R U . . .
H40B H 0.352866 0.039693 -0.138836 0.081 Uiso 1 1 calc R U . . .
C47 C 0.55157(15) 0.3365(5) 0.2924(2) 0.1034(15) Uani 1 1 d . . . . .
H47A H 0.562890 0.339005 0.334344 0.124 Uiso 1 1 calc R U . . .
H47B H 0.556704 0.253483 0.278802 0.124 Uiso 1 1 calc R U . . .
C48 C 0.51081(14) 0.3471(5) 0.28126(18) 0.0918(13) Uani 1 1 d . . . . .
H48A H 0.502890 0.276374 0.300616 0.110 Uiso 1 1 calc R U . . .
H48B H 0.505743 0.425154 0.299140 0.110 Uiso 1 1 calc R U . . .
C49 C 0.75541(10) 0.5471(3) 0.52114(18) 0.0719(9) Uani 1 1 d . . . . .
H49A H 0.737197 0.566614 0.484652 0.086 Uiso 1 1 calc R U . . .
H49B H 0.778851 0.553428 0.514437 0.086 Uiso 1 1 calc R U . . .
C50 C 0.74999(9) 0.4133(3) 0.53881(16) 0.0617(8) Uani 1 1 d . . . . .
H50A H 0.726495 0.406166 0.545273 0.074 Uiso 1 1 calc R U . . .
H50B H 0.768200 0.393047 0.575199 0.074 Uiso 1 1 calc R U . . .
C51 C 0.75247(9) 0.3186(3) 0.49190(16) 0.0612(8) Uani 1 1 d . . . . .
H51A H 0.734153 0.339235 0.455682 0.073 Uiso 1 1 calc R U . . .
H51B H 0.775860 0.327279 0.485171 0.073 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
Br1 C49 1.944(4) . ?
C1 C2 1.387(4) . ?
C1 C10 1.430(3) . ?
C1 C33 1.526(3) . ?
Br2 C46 1.958(6) . ?
C2 O2 1.375(3) . ?
C2 C3 1.405(4) . ?
O1 C29 1.377(3) . ?
O1 C44 1.414(4) . ?
O2 C34 1.417(4) . ?
O3 C24 1.373(3) . ?
O3 C42 1.428(3) . ?
C3 C4 1.356(4) . ?
C3 H3 0.9300 . ?
O4 C7 1.369(3) . ?
O4 C36 1.420(5) . ?
C4 C5 1.412(4) . ?
C4 H4 0.9300 . ?
O5 C13 1.375(3) . ?
O5 C38 1.431(3) . ?
C5 C6 1.429(4) . ?
C5 C10 1.435(3) . ?
O6 C18 1.380(3) . ?
O6 C40 1.403(4) . ?
C6 C7 1.387(4) . ?
C6 C11 1.518(3) . ?
C7 C8 1.402(4) . ?
C10 C9 1.412(4) . ?
C9 C8 1.360(4) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C11 C12 1.524(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.378(4) . ?
C12 C21 1.435(4) . ?
C13 C14 1.406(4) . ?
C14 C15 1.357(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.413(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.425(3) . ?
C16 C21 1.433(3) . ?
C17 C18 1.376(3) . ?
C17 C22 1.524(3) . ?
C18 C19 1.410(4) . ?
C19 C20 1.355(4) . ?
C19 H19 0.9300 . ?
C23 C24 1.384(3) . ?
C23 C26 1.426(3) . ?
C23 C22 1.521(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 C20 1.423(4) . ?
C20 H20 0.9300 . ?
C30 C29 1.381(4) . ?
C30 C31 1.422(3) . ?
C30 C33 1.525(3) . ?
C29 C28 1.405(4) . ?
C28 C27 1.363(4) 2_655 ?
C28 H28 0.9300 . ?
C27 C26 1.417(3) . ?
C27 H27 0.9300 . ?
C26 C31 1.434(3) 2_655 ?
C25 C32 1.359(4) 2_655 ?
C25 C24 1.409(4) . ?
C25 H25 0.9300 . ?
C31 C32 1.415(3) . ?
C35 C34 1.495(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 H32 0.9300 . ?
C36 C37 1.457(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.503(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C46 C47 1.476(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C45 C44 1.493(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C43 C42 1.488(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C41 C40 1.494(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C47 C48 1.527(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C48 1.485(9) 2_655 ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.497(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.522(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C51 1.516(7) 7_656 ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 118.2(2) . . ?
C2 C1 C33 118.7(2) . . ?
C10 C1 C33 122.7(2) . . ?
O2 C2 C1 117.5(2) . . ?
O2 C2 C3 122.0(2) . . ?
C1 C2 C3 120.5(2) . . ?
C29 O1 C44 119.6(2) . . ?
C2 O2 C34 119.2(2) . . ?
C24 O3 C42 118.8(2) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C7 O4 C36 118.4(3) . . ?
C3 C4 C5 121.8(2) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C13 O5 C38 118.4(2) . . ?
C4 C5 C6 122.4(2) . . ?
C4 C5 C10 116.8(2) . . ?
C6 C5 C10 120.8(2) . . ?
C18 O6 C40 120.9(2) . . ?
C7 C6 C5 118.7(2) . . ?
C7 C6 C11 118.8(2) . . ?
C5 C6 C11 122.2(2) . . ?
O4 C7 C6 117.4(2) . . ?
O4 C7 C8 121.8(2) . . ?
C6 C7 C8 120.7(2) . . ?
C9 C10 C1 121.9(2) . . ?
C9 C10 C5 116.8(2) . . ?
C1 C10 C5 121.3(2) . . ?
C8 C9 C10 122.4(2) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C6 C11 C12 116.6(2) . . ?
C6 C11 H11A 108.1 . . ?
C12 C11 H11A 108.1 . . ?
C6 C11 H11B 108.1 . . ?
C12 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C13 C12 C21 118.9(2) . . ?
C13 C12 C11 118.8(2) . . ?
C21 C12 C11 122.2(2) . . ?
O5 C13 C12 116.6(2) . . ?
O5 C13 C14 122.3(2) . . ?
C12 C13 C14 121.1(2) . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.7(2) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 C21 117.9(2) . . ?
C17 C16 C21 120.7(2) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 C22 119.8(2) . . ?
C16 C17 C22 121.2(2) . . ?
C17 C18 O6 117.4(2) . . ?
C17 C18 C19 120.8(2) . . ?
O6 C18 C19 121.7(2) . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C24 C23 C26 118.0(2) . . ?
C24 C23 C22 119.4(2) . . ?
C26 C23 C22 122.4(2) . . ?
C23 C22 C17 118.2(2) . . ?
C23 C22 H22A 107.8 . . ?
C17 C22 H22A 107.8 . . ?
C23 C22 H22B 107.8 . . ?
C17 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
C20 C21 C16 116.8(2) . . ?
C20 C21 C12 123.4(2) . . ?
C16 C21 C12 119.8(2) . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C29 C30 C31 118.7(2) . . ?
C29 C30 C33 119.4(2) . . ?
C31 C30 C33 121.8(2) . . ?
O1 C29 C30 116.7(2) . . ?
O1 C29 C28 122.3(2) . . ?
C30 C29 C28 121.0(2) . . ?
C27 C28 C29 120.6(2) 2_655 . ?
C27 C28 H28 119.7 2_655 . ?
C29 C28 H28 119.7 . . ?
C28 C27 C26 121.6(2) 2_655 . ?
C28 C27 H27 119.2 2_655 . ?
C26 C27 H27 119.2 . . ?
C27 C26 C23 121.7(2) . . ?
C27 C26 C31 117.1(2) . 2_655 ?
C23 C26 C31 121.2(2) . 2_655 ?
C32 C25 C24 120.9(2) 2_655 . ?
C32 C25 H25 119.5 2_655 . ?
C24 C25 H25 119.5 . . ?
O3 C24 C23 116.7(2) . . ?
O3 C24 C25 122.1(2) . . ?
C23 C24 C25 121.2(2) . . ?
C32 C31 C30 121.7(2) . . ?
C32 C31 C26 117.4(2) . 2_655 ?
C30 C31 C26 120.8(2) . 2_655 ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C34 C35 107.4(3) . . ?
O2 C34 H34A 110.2 . . ?
C35 C34 H34A 110.2 . . ?
O2 C34 H34B 110.2 . . ?
C35 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C30 C33 C1 120.0(2) . . ?
C30 C33 H33A 107.3 . . ?
C1 C33 H33A 107.3 . . ?
C30 C33 H33B 107.3 . . ?
C1 C33 H33B 107.3 . . ?
H33A C33 H33B 106.9 . . ?
C25 C32 C31 121.3(2) 2_655 . ?
C25 C32 H32 119.4 2_655 . ?
C31 C32 H32 119.4 . . ?
O4 C36 C37 112.2(4) . . ?
O4 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
O4 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O5 C38 C39 108.2(2) . . ?
O5 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O5 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C47 C46 Br2 112.6(3) . . ?
C47 C46 H46A 109.1 . . ?
Br2 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
Br2 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C44 C45 107.7(3) . . ?
O1 C44 H44A 110.2 . . ?
C45 C44 H44A 110.2 . . ?
O1 C44 H44B 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O3 C42 C43 107.5(3) . . ?
O3 C42 H42A 110.2 . . ?
C43 C42 H42A 110.2 . . ?
O3 C42 H42B 110.2 . . ?
C43 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O6 C40 C41 107.6(3) . . ?
O6 C40 H40A 110.2 . . ?
C41 C40 H40A 110.2 . . ?
O6 C40 H40B 110.2 . . ?
C41 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C46 C47 C48 117.0(4) . . ?
C46 C47 H47A 108.1 . . ?
C48 C47 H47A 108.1 . . ?
C46 C47 H47B 108.1 . . ?
C48 C47 H47B 108.1 . . ?
H47A C47 H47B 107.3 . . ?
C48 C48 C47 115.2(5) 2_655 . ?
C48 C48 H48A 108.5 2_655 . ?
C47 C48 H48A 108.5 . . ?
C48 C48 H48B 108.5 2_655 . ?
C47 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C50 C49 Br1 112.7(3) . . ?
C50 C49 H49A 109.1 . . ?
Br1 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
Br1 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 C51 111.0(3) . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C51 C51 C50 112.9(4) 7_656 . ?
C51 C51 H51A 109.0 7_656 . ?
C50 C51 H51A 109.0 . . ?
C51 C51 H51B 109.0 7_656 . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 O2 178.6(2) . . . . ?
C33 C1 C2 O2 -8.6(4) . . . . ?
C10 C1 C2 C3 -2.0(4) . . . . ?
C33 C1 C2 C3 170.8(2) . . . . ?
C1 C2 O2 C34 171.2(3) . . . . ?
C3 C2 O2 C34 -8.3(4) . . . . ?
O2 C2 C3 C4 180.0(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 179.6(3) . . . . ?
C3 C4 C5 C10 -0.7(4) . . . . ?
C4 C5 C6 C7 -179.1(2) . . . . ?
C10 C5 C6 C7 1.2(4) . . . . ?
C4 C5 C6 C11 6.4(4) . . . . ?
C10 C5 C6 C11 -173.2(2) . . . . ?
C36 O4 C7 C6 -162.3(4) . . . . ?
C36 O4 C7 C8 21.2(5) . . . . ?
C5 C6 C7 O4 -178.4(2) . . . . ?
C11 C6 C7 O4 -3.8(4) . . . . ?
C5 C6 C7 C8 -1.9(4) . . . . ?
C11 C6 C7 C8 172.8(2) . . . . ?
C2 C1 C10 C9 -179.7(2) . . . . ?
C33 C1 C10 C9 7.8(4) . . . . ?
C2 C1 C10 C5 2.1(4) . . . . ?
C33 C1 C10 C5 -170.4(2) . . . . ?
C4 C5 C10 C9 -179.0(2) . . . . ?
C6 C5 C10 C9 0.7(3) . . . . ?
C4 C5 C10 C1 -0.8(3) . . . . ?
C6 C5 C10 C1 178.9(2) . . . . ?
C1 C10 C9 C8 179.7(3) . . . . ?
C5 C10 C9 C8 -2.1(4) . . . . ?
C10 C9 C8 C7 1.5(4) . . . . ?
O4 C7 C8 C9 177.0(3) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C6 C11 C12 68.3(3) . . . . ?
C5 C6 C11 C12 -117.2(3) . . . . ?
C6 C11 C12 C13 70.5(3) . . . . ?
C6 C11 C12 C21 -113.2(3) . . . . ?
C38 O5 C13 C12 174.9(2) . . . . ?
C38 O5 C13 C14 -4.8(4) . . . . ?
C21 C12 C13 O5 -178.2(2) . . . . ?
C11 C12 C13 O5 -1.8(3) . . . . ?
C21 C12 C13 C14 1.5(4) . . . . ?
C11 C12 C13 C14 178.0(2) . . . . ?
O5 C13 C14 C15 -179.1(2) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 -1.6(4) . . . . ?
C14 C15 C16 C17 -179.0(2) . . . . ?
C14 C15 C16 C21 -0.8(4) . . . . ?
C15 C16 C17 C18 173.6(2) . . . . ?
C21 C16 C17 C18 -4.6(4) . . . . ?
C15 C16 C17 C22 -3.0(3) . . . . ?
C21 C16 C17 C22 178.8(2) . . . . ?
C16 C17 C18 O6 179.5(2) . . . . ?
C22 C17 C18 O6 -3.9(4) . . . . ?
C16 C17 C18 C19 2.2(4) . . . . ?
C22 C17 C18 C19 178.8(2) . . . . ?
C40 O6 C18 C17 156.2(3) . . . . ?
C40 O6 C18 C19 -26.5(4) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
O6 C18 C19 C20 -176.0(3) . . . . ?
C24 C23 C22 C17 122.5(2) . . . . ?
C26 C23 C22 C17 -62.6(3) . . . . ?
C18 C17 C22 C23 121.8(3) . . . . ?
C16 C17 C22 C23 -61.7(3) . . . . ?
C15 C16 C21 C20 -174.5(2) . . . . ?
C17 C16 C21 C20 3.7(3) . . . . ?
C15 C16 C21 C12 3.5(3) . . . . ?
C17 C16 C21 C12 -178.3(2) . . . . ?
C13 C12 C21 C20 174.0(2) . . . . ?
C11 C12 C21 C20 -2.3(4) . . . . ?
C13 C12 C21 C16 -3.9(3) . . . . ?
C11 C12 C21 C16 179.8(2) . . . . ?
C18 C19 C20 C21 -2.0(4) . . . . ?
C16 C21 C20 C19 -0.4(4) . . . . ?
C12 C21 C20 C19 -178.3(3) . . . . ?
C44 O1 C29 C30 -166.4(3) . . . . ?
C44 O1 C29 C28 13.1(4) . . . . ?
C31 C30 C29 O1 -177.1(2) . . . . ?
C33 C30 C29 O1 -0.9(3) . . . . ?
C31 C30 C29 C28 3.4(4) . . . . ?
C33 C30 C29 C28 179.5(2) . . . . ?
O1 C29 C28 C27 178.6(2) . . . 2_655 ?
C30 C29 C28 C27 -1.8(4) . . . 2_655 ?
C28 C27 C26 C23 -178.0(2) 2_655 . . . ?
C28 C27 C26 C31 0.5(4) 2_655 . . 2_655 ?
C24 C23 C26 C27 177.0(2) . . . . ?
C22 C23 C26 C27 2.1(4) . . . . ?
C24 C23 C26 C31 -1.4(3) . . . 2_655 ?
C22 C23 C26 C31 -176.3(2) . . . 2_655 ?
C42 O3 C24 C23 -159.2(2) . . . . ?
C42 O3 C24 C25 22.6(4) . . . . ?
C26 C23 C24 O3 -178.2(2) . . . . ?
C22 C23 C24 O3 -3.1(3) . . . . ?
C26 C23 C24 C25 0.0(4) . . . . ?
C22 C23 C24 C25 175.0(2) . . . . ?
C32 C25 C24 O3 179.0(2) 2_655 . . . ?
C32 C25 C24 C23 1.0(4) 2_655 . . . ?
C29 C30 C31 C32 174.6(2) . . . . ?
C33 C30 C31 C32 -1.5(4) . . . . ?
C29 C30 C31 C26 -3.0(3) . . . 2_655 ?
C33 C30 C31 C26 -179.1(2) . . . 2_655 ?
C2 O2 C34 C35 -177.8(3) . . . . ?
C29 C30 C33 C1 113.2(3) . . . . ?
C31 C30 C33 C1 -70.8(3) . . . . ?
C2 C1 C33 C30 128.9(3) . . . . ?
C10 C1 C33 C30 -58.7(3) . . . . ?
C30 C31 C32 C25 -178.6(2) . . . 2_655 ?
C26 C31 C32 C25 -0.9(4) 2_655 . . 2_655 ?
C7 O4 C36 C37 170.9(5) . . . . ?
C13 O5 C38 C39 -176.4(2) . . . . ?
C29 O1 C44 C45 175.2(3) . . . . ?
C24 O3 C42 C43 163.9(3) . . . . ?
C18 O6 C40 C41 -171.3(3) . . . . ?
Br2 C46 C47 C48 61.2(5) . . . . ?
C46 C47 C48 C48 56.8(5) . . . 2_655 ?
Br1 C49 C50 C51 -179.9(2) . . . . ?
C49 C50 C51 C51 179.4(3) . . . 7_656 ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.058

