# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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 
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data_20231206l
_database_code_depnum_ccdc_archive 'CCDC 2380072'
loop_
_audit_author_name
_audit_author_address
'xiaohua liu'
;South China University of Technology
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H36 O4'
_chemical_formula_sum            'C54 H36 O4'
_chemical_formula_weight         748.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9821(8)
_cell_length_b                   12.2279(8)
_cell_length_c                   15.9810(11)
_cell_angle_alpha                78.157(2)
_cell_angle_beta                 85.725(2)
_cell_angle_gamma                72.994(2)
_cell_volume                     2008.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7021
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.049
_cell_measurement_theta_min      2.761
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0674 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.8974. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51079
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.761
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4655
_reflns_number_total             9208
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9208
_refine_ls_number_restraints     648
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.2957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1A-C9 \\sim O1-C9
 with sigma of 0.02
 C9-C10 \\sim C9-C10A
 with sigma of 0.02
 C36A-C35 \\sim C36-C35
 with sigma of 0.02
 O3-C35 \\sim O3A-C35
 with sigma of 0.02
 O4A-C48 \\sim O4-C48
 with sigma of 0.02
 C49A-C48 \\sim C49-C48
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim C36 \\sim C35 \\sim C41 \\sim C37 \\sim C40 \\sim C38 \\sim C39 \\sim
O3A \\sim C36A \\sim C41A \\sim C37A \\sim C40A \\sim C38A \\sim C39A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim C9 \\sim C10 \\sim C15 \\sim C14 \\sim C11 \\sim C13 \\sim C12 \\sim
O1A \\sim C10A \\sim C15A \\sim C14A \\sim C11A \\sim C13A \\sim C12A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O4 \\sim C49 \\sim C50 \\sim C48 \\sim C51 \\sim C54 \\sim C52 \\sim C53 \\sim
C49A \\sim C50A \\sim C51A \\sim C54A \\sim C52A \\sim C53A \\sim O4A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(O1A)=Sof(C10A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=Sof(C13A)=
 Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=1-FVAR(1)
 Sof(O1)=Sof(C10)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=
 Sof(C12)=Sof(H12)=Sof(C11)=Sof(H11)=FVAR(1)
 Sof(O3A)=Sof(C36A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=
 Sof(H39A)=Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=1-FVAR(2)
 Sof(O3)=Sof(C36)=Sof(C41)=Sof(H41)=Sof(C40)=Sof(H40)=Sof(C39)=Sof(H39)=
 Sof(C38)=Sof(H38)=Sof(C37)=Sof(H37)=FVAR(2)
 Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=
 Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(O4A)=1-FVAR(3)
 Sof(O4)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=
 Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C20(H20), C4(H4), C34(H34), C8(H8), C21(H21), C47(H47),
 C7(H7), C17(H17), C5(H5), C43(H43), C33(H33), C41(H41), C40(H40), C39(H39),
 C38(H38), C37(H37), C18(H18), C46(H46), C44(H44), C24(H24), C15(H15), C14(H14),
  C13(H13), C12(H12), C11(H11), C28(H28), C25(H25), C26(H26), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C27(H27), C15A(H15A), C14A(H14A),
 C13A(H13A), C12A(H12A), C11A(H11A), C41A(H41A), C40A(H40A), C39A(H39A),
 C38A(H38A), C37A(H37A), C50A(H50A), C51A(H51A), C52A(H52A), C53A(H53A),
 C54A(H54A)
5.b Fitted hexagon refined as free rotating group:
 C36(C41,C40,C39,C38,C37), C10(C15,C14,C13,C12,C11), C49(C50,C51,C52,C53,C54),
 C10A(C15A,C14A,C13A,C12A,C11A), C36A(C41A,C40A,C39A,C38A,C37A), C49A(C50A,C51A,
 C52A,C53A,C54A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2097(12) 0.4963(13) 0.0614(14) 0.088(5) Uani 0.534(18) 1 d D U P A 1
O3 O 0.7898(14) 0.0801(17) 0.0713(9) 0.086(3) Uani 0.607(18) 1 d D U P B 1
O2 O 0.63651(16) 1.06484(16) 0.34121(14) 0.1000(6) Uani 1 1 d . . . . .
C29 C 0.83186(16) 0.38576(15) 0.21878(12) 0.0445(4) Uani 1 1 d . . . . .
C30 C 0.82667(18) 0.39039(17) 0.13175(13) 0.0533(5) Uani 1 1 d . . . . .
H30 H 0.811627 0.461919 0.094368 0.064 Uiso 1 1 calc R U . . .
C31 C 0.84355(18) 0.29007(17) 0.09972(13) 0.0548(5) Uani 1 1 d . . . . .
H31 H 0.838801 0.294959 0.041149 0.066 Uiso 1 1 calc R U . . .
C3 C 0.58058(17) 0.53597(15) 0.20743(12) 0.0447(4) Uani 1 1 d . . . . .
C20 C 0.50217(17) 0.83453(16) 0.33460(13) 0.0497(5) Uani 1 1 d . . . . .
H20 H 0.428895 0.857457 0.367306 0.060 Uiso 1 1 calc R U . . .
C4 C 0.51972(18) 0.60127(16) 0.13234(13) 0.0526(5) Uani 1 1 d . . . . .
H4 H 0.538265 0.670015 0.106361 0.063 Uiso 1 1 calc R U . . .
C34 C 0.85994(17) 0.27746(16) 0.27270(13) 0.0494(5) Uani 1 1 d . . . . .
H34 H 0.867634 0.272355 0.331035 0.059 Uiso 1 1 calc R U . . .
C16 C 0.64488(16) 0.68906(15) 0.26449(12) 0.0449(4) Uani 1 1 d . . . . .
C8 C 0.54752(17) 0.43639(16) 0.24659(13) 0.0506(5) Uani 1 1 d . . . . .
H8 H 0.583744 0.394507 0.298520 0.061 Uiso 1 1 calc R U . . .
C42 C 0.90694(17) 0.51403(15) 0.29648(12) 0.0442(4) Uani 1 1 d . . . . .
C1 C 0.68222(17) 0.57028(15) 0.24319(12) 0.0453(4) Uani 1 1 d . . . . .
C2 C 0.80120(17) 0.49533(15) 0.25398(12) 0.0451(4) Uani 1 1 d . . . . .
C6 C 0.40364(17) 0.46169(17) 0.13350(12) 0.0486(5) Uani 1 1 d . . . . .
C21 C 0.53587(17) 0.72532(16) 0.31312(13) 0.0503(5) Uani 1 1 d . . . . .
H21 H 0.484982 0.675830 0.331461 0.060 Uiso 1 1 calc R U . . .
C19 C 0.57594(17) 0.91000(16) 0.30809(12) 0.0488(5) Uani 1 1 d . . . . .
C47 C 0.88867(19) 0.56372(17) 0.36928(13) 0.0538(5) Uani 1 1 d . . . . .
H47 H 0.807808 0.583237 0.394063 0.065 Uiso 1 1 calc R U . . .
C7 C 0.46169(18) 0.39836(17) 0.20975(13) 0.0513(5) Uani 1 1 d . . . . .
H7 H 0.442584 0.329996 0.236069 0.062 Uiso 1 1 calc R U . . .
C17 C 0.71623(19) 0.76638(17) 0.23543(14) 0.0598(6) Uani 1 1 d . . . . .
H17 H 0.786984 0.745167 0.200195 0.072 Uiso 1 1 calc R U . . .
C5 C 0.43213(18) 0.56455(17) 0.09632(13) 0.0549(5) Uani 1 1 d . . . . .
H5 H 0.391551 0.609271 0.046421 0.066 Uiso 1 1 calc R U . . .
C43 C 1.03057(18) 0.47979(17) 0.26455(13) 0.0534(5) Uani 1 1 d . . . . .
H43 H 1.046213 0.444666 0.216917 0.064 Uiso 1 1 calc R U . . .
O4 O 1.3297(10) 0.5011(13) 0.3978(10) 0.094(3) Uani 0.53(2) 1 d D U P C 1
C32 C 0.86742(17) 0.18254(16) 0.15392(13) 0.0500(5) Uani 1 1 d . . . . .
C33 C 0.87667(18) 0.17690(16) 0.24089(13) 0.0534(5) Uani 1 1 d . . . . .
H33 H 0.894231 0.105084 0.278042 0.064 Uiso 1 1 calc R U . . .
C36 C 0.9841(7) -0.0353(5) 0.1424(7) 0.0605(15) Uani 0.607(18) 1 d DG U P B 1
C41 C 1.0871(8) -0.0285(5) 0.1845(7) 0.0712(14) Uani 0.607(18) 1 d G U P B 1
H41 H 1.087577 0.041968 0.197803 0.085 Uiso 0.607(18) 1 calc R U P B 1
C40 C 1.1895(6) -0.1269(6) 0.2067(6) 0.0779(15) Uani 0.607(18) 1 d G U P B 1
H40 H 1.258424 -0.122394 0.234924 0.093 Uiso 0.607(18) 1 calc R U P B 1
C39 C 1.1888(7) -0.2322(5) 0.1869(5) 0.0756(18) Uani 0.607(18) 1 d G U P B 1
H39 H 1.257290 -0.298115 0.201751 0.091 Uiso 0.607(18) 1 calc R U P B 1
C38 C 1.0858(10) -0.2390(4) 0.1448(5) 0.0734(17) Uani 0.607(18) 1 d G U P B 1
H38 H 1.085310 -0.309477 0.131455 0.088 Uiso 0.607(18) 1 calc R U P B 1
C37 C 0.9834(8) -0.1406(6) 0.1225(5) 0.0629(13) Uani 0.607(18) 1 d G U P B 1
H37 H 0.914463 -0.145115 0.094333 0.076 Uiso 0.607(18) 1 calc R U P B 1
C18 C 0.68367(19) 0.87430(17) 0.25808(14) 0.0614(6) Uani 1 1 d . . . . .
H18 H 0.734497 0.923816 0.239640 0.074 Uiso 1 1 calc R U . . .
C46 C 0.98780(19) 0.58441(17) 0.40512(13) 0.0574(5) Uani 1 1 d . . . . .
H46 H 0.972257 0.620865 0.452084 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3058(2) 0.4265(2) 0.09448(13) 0.0576(5) Uani 1 1 d D U . . .
C44 C 1.13053(19) 0.49714(18) 0.30250(14) 0.0589(5) Uani 1 1 d . . . . .
H44 H 1.212682 0.471653 0.280762 0.071 Uiso 1 1 calc R U . . .
C23 C 0.41794(19) 1.08462(16) 0.36167(13) 0.0523(5) Uani 1 1 d . . . . .
C24 C 0.3145(2) 1.09731(18) 0.31292(15) 0.0648(6) Uani 1 1 d . . . . .
H24 H 0.325580 1.063230 0.264910 0.078 Uiso 1 1 calc R U . . .
C35 C 0.8762(2) 0.07753(19) 0.11689(16) 0.0625(6) Uani 1 1 d D U . . .
C22 C 0.5498(2) 1.02321(18) 0.33661(14) 0.0599(6) Uani 1 1 d . . . . .
C45 C 1.11120(19) 0.55148(17) 0.37199(13) 0.0549(5) Uani 1 1 d . . . . .
C10 C 0.3248(10) 0.3071(6) 0.0891(10) 0.0577(15) Uani 0.534(18) 1 d DG U P A 1
C15 C 0.4401(9) 0.2203(8) 0.0927(10) 0.0671(15) Uani 0.534(18) 1 d G U P A 1
H15 H 0.514736 0.235842 0.103648 0.081 Uiso 0.534(18) 1 calc R U P A 1
C14 C 0.4438(9) 0.1104(7) 0.0797(8) 0.0749(16) Uani 0.534(18) 1 d G U P A 1
H14 H 0.520931 0.052346 0.082090 0.090 Uiso 0.534(18) 1 calc R U P A 1
C13 C 0.3322(11) 0.0872(6) 0.0633(6) 0.0788(19) Uani 0.534(18) 1 d G U P A 1
H13 H 0.334717 0.013672 0.054658 0.095 Uiso 0.534(18) 1 calc R U P A 1
C12 C 0.2170(9) 0.1740(9) 0.0598(6) 0.0825(18) Uani 0.534(18) 1 d G U P A 1
H12 H 0.142307 0.158494 0.048785 0.099 Uiso 0.534(18) 1 calc R U P A 1
C11 C 0.2132(9) 0.2839(8) 0.0727(8) 0.0745(17) Uani 0.534(18) 1 d G U P A 1
H11 H 0.136109 0.341991 0.070343 0.089 Uiso 0.534(18) 1 calc R U P A 1
C28 C 0.3991(2) 1.13535(19) 0.43337(15) 0.0697(6) Uani 1 1 d . . . . .
H28 H 0.468487 1.128943 0.465948 0.084 Uiso 1 1 calc R U . . .
C25 C 0.1949(2) 1.1602(2) 0.33501(18) 0.0807(7) Uani 1 1 d . . . . .
H25 H 0.125867 1.170489 0.300915 0.097 Uiso 1 1 calc R U . . .
C26 C 0.1771(3) 1.2077(2) 0.40722(18) 0.0843(8) Uani 1 1 d . . . . .
H26 H 0.095818 1.248706 0.422600 0.101 Uiso 1 1 calc R U . . .
C49 C 1.2188(15) 0.6713(9) 0.4447(10) 0.068(2) Uani 0.53(2) 1 d DG U P C 1
C50 C 1.3156(13) 0.6595(8) 0.5001(9) 0.0741(18) Uani 0.53(2) 1 d G U P C 1
H50 H 1.375941 0.587845 0.515594 0.089 Uiso 0.53(2) 1 calc R U P C 1
C51 C 1.3221(12) 0.7549(10) 0.5324(6) 0.0771(19) Uani 0.53(2) 1 d G U P C 1
H51 H 1.386806 0.747020 0.569455 0.093 Uiso 0.53(2) 1 calc R U P C 1
C52 C 1.2318(12) 0.8621(9) 0.5093(6) 0.0723(19) Uani 0.53(2) 1 d G U P C 1
H52 H 1.236168 0.925873 0.530853 0.087 Uiso 0.53(2) 1 calc R U P C 1
C53 C 1.1350(11) 0.8739(8) 0.4539(8) 0.0745(18) Uani 0.53(2) 1 d G U P C 1
H53 H 1.074665 0.945553 0.438389 0.089 Uiso 0.53(2) 1 calc R U P C 1
C54 C 1.1285(13) 0.7785(10) 0.4216(9) 0.0703(15) Uani 0.53(2) 1 d G U P C 1
H54 H 1.063798 0.786379 0.384526 0.084 Uiso 0.53(2) 1 calc R U P C 1
C48 C 1.2235(2) 0.5663(2) 0.41065(16) 0.0712(6) Uani 1 1 d D U . . .
C27 C 0.2790(3) 1.1950(2) 0.45680(17) 0.0825(7) Uani 1 1 d . . . . .
H27 H 0.266747 1.226650 0.506016 0.099 Uiso 1 1 calc R U . . .
O1A O 0.2052(11) 0.5045(12) 0.0752(15) 0.061(2) Uani 0.466(18) 1 d D U P A 2
C10A C 0.3290(12) 0.2991(7) 0.0845(12) 0.0632(19) Uani 0.466(18) 1 d DG U P A 2
C15A C 0.4536(11) 0.2279(9) 0.0930(12) 0.0679(17) Uani 0.466(18) 1 d G U P A 2
H15A H 0.518363 0.258015 0.103363 0.082 Uiso 0.466(18) 1 calc R U P A 2
C14A C 0.4815(10) 0.1117(8) 0.0859(9) 0.0755(18) Uani 0.466(18) 1 d G U P A 2
H14A H 0.564852 0.064049 0.091574 0.091 Uiso 0.466(18) 1 calc R U P A 2
C13A C 0.3847(12) 0.0667(6) 0.0704(6) 0.0768(19) Uani 0.466(18) 1 d G U P A 2
H13A H 0.403304 -0.011093 0.065667 0.092 Uiso 0.466(18) 1 calc R U P A 2
C12A C 0.2600(11) 0.1379(9) 0.0619(6) 0.0749(19) Uani 0.466(18) 1 d G U P A 2
H12A H 0.195266 0.107731 0.051549 0.090 Uiso 0.466(18) 1 calc R U P A 2
C11A C 0.2322(10) 0.2541(9) 0.0690(9) 0.0675(16) Uani 0.466(18) 1 d G U P A 2
H11A H 0.148775 0.301699 0.063338 0.081 Uiso 0.466(18) 1 calc R U P A 2
O3A O 0.812(2) 0.089(3) 0.0538(13) 0.090(5) Uani 0.393(18) 1 d D U P B 2
C36A C 0.9761(12) -0.0259(7) 0.1423(11) 0.060(2) Uani 0.393(18) 1 d DG U P B 2
C41A C 1.0909(12) -0.0435(8) 0.1815(11) 0.0680(19) Uani 0.393(18) 1 d G U P B 2
H41A H 1.108359 0.017708 0.199762 0.082 Uiso 0.393(18) 1 calc R U P B 2
C40A C 1.1797(9) -0.1528(9) 0.1934(8) 0.0715(19) Uani 0.393(18) 1 d G U P B 2
H40A H 1.256473 -0.164619 0.219673 0.086 Uiso 0.393(18) 1 calc R U P B 2
C39A C 1.1536(11) -0.2443(6) 0.1661(8) 0.072(2) Uani 0.393(18) 1 d G U P B 2
H39A H 1.212978 -0.317427 0.174104 0.087 Uiso 0.393(18) 1 calc R U P B 2
C38A C 1.0388(13) -0.2267(8) 0.1269(8) 0.074(2) Uani 0.393(18) 1 d G U P B 2
H38A H 1.021367 -0.287910 0.108623 0.089 Uiso 0.393(18) 1 calc R U P B 2
C37A C 0.9501(10) -0.1174(10) 0.1150(9) 0.075(2) Uani 0.393(18) 1 d G U P B 2
H37A H 0.873250 -0.105583 0.088710 0.090 Uiso 0.393(18) 1 calc R U P B 2
C49A C 1.2081(16) 0.6751(10) 0.4455(11) 0.0637(19) Uani 0.47(2) 1 d DG U P C 2
C50A C 1.2936(14) 0.6796(9) 0.5038(9) 0.0706(19) Uani 0.47(2) 1 d G U P C 2
H50A H 1.356986 0.612578 0.525982 0.085 Uiso 0.47(2) 1 calc R U P C 2
C51A C 1.2845(13) 0.7841(10) 0.5288(7) 0.0670(19) Uani 0.47(2) 1 d G U P C 2
H51A H 1.341767 0.787029 0.567726 0.080 Uiso 0.47(2) 1 calc R U P C 2
C52A C 1.1899(14) 0.8842(8) 0.4956(7) 0.072(2) Uani 0.47(2) 1 d G U P C 2
H52A H 1.183769 0.954108 0.512284 0.087 Uiso 0.47(2) 1 calc R U P C 2
C53A C 1.1043(13) 0.8798(10) 0.4373(9) 0.081(2) Uani 0.47(2) 1 d G U P C 2
H53A H 1.040987 0.946737 0.415097 0.098 Uiso 0.47(2) 1 calc R U P C 2
C54A C 1.1134(15) 0.7752(12) 0.4123(10) 0.0751(18) Uani 0.47(2) 1 d G U P C 2
H54A H 1.056203 0.772286 0.373352 0.090 Uiso 0.47(2) 1 calc R U P C 2
O4A O 1.3198(13) 0.4823(13) 0.4272(11) 0.093(3) Uani 0.47(2) 1 d D U P C 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 C9 1.222(10) . ?
O3 C35 1.228(9) . ?
O2 C22 1.217(2) . ?
C29 C30 1.385(3) . ?
C29 C34 1.387(2) . ?
C29 C2 1.497(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(3) . ?
C3 C4 1.392(3) . ?
C3 C8 1.385(3) . ?
C3 C1 1.489(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(2) . ?
C20 C19 1.383(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.384(3) . ?
C16 C1 1.492(2) . ?
C16 C21 1.388(2) . ?
C16 C17 1.387(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.379(3) . ?
C42 C2 1.483(3) . ?
C42 C47 1.395(3) . ?
C42 C43 1.390(2) . ?
C1 C2 1.358(2) . ?
C6 C7 1.389(3) . ?
C6 C5 1.389(3) . ?
C6 C9 1.486(3) . ?
C21 H21 0.9300 . ?
C19 C18 1.389(3) . ?
C19 C22 1.488(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.375(3) . ?
C7 H7 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.379(3) . ?
C5 H5 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.381(3) . ?
O4 C48 1.234(9) . ?
C32 C33 1.387(3) . ?
C32 C35 1.496(3) . ?
C33 H33 0.9300 . ?
C36 C41 1.3900 . ?
C36 C37 1.3900 . ?
C36 C35 1.536(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C37 H37 0.9300 . ?
C18 H18 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.393(3) . ?
C9 C10 1.433(6) . ?
C9 O1A 1.240(10) . ?
C9 C10A 1.544(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(3) . ?
C23 C24 1.379(3) . ?
C23 C22 1.491(3) . ?
C23 C28 1.386(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(3) . ?
C35 O3A 1.235(13) . ?
C35 C36A 1.418(7) . ?
C45 C48 1.492(3) . ?
C10 C15 1.3900 . ?
C10 C11 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.374(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(3) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 C48 1.481(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C48 C49A 1.506(8) . ?
C48 O4A 1.240(10) . ?
C27 H27 0.9300 . ?
C10A C15A 1.3900 . ?
C10A C11A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9300 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C36A C41A 1.3900 . ?
C36A C37A 1.3900 . ?
C41A H41A 0.9300 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9300 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9300 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9300 . ?
C38A C37A 1.3900 . ?
C37A H37A 0.9300 . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C50A H50A 0.9300 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9300 . ?
C51A C52A 1.3900 . ?
C52A H52A 0.9300 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9300 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 C29 C34 118.32(17) . . ?
C30 C29 C2 120.70(17) . . ?
C34 C29 C2 120.90(17) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.87(18) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.65(19) . . ?
C32 C31 H31 119.7 . . ?
C4 C3 C1 120.64(17) . . ?
C8 C3 C4 118.62(18) . . ?
C8 C3 C1 120.71(17) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.95(17) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.35(19) . . ?
C5 C4 H4 119.8 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 120.90(18) . . ?
C33 C34 H34 119.5 . . ?
C21 C16 C1 120.34(16) . . ?
C17 C16 C1 121.29(16) . . ?
C17 C16 C21 118.36(16) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.02(18) . . ?
C7 C8 H8 119.5 . . ?
C47 C42 C2 122.74(16) . . ?
C43 C42 C2 119.84(16) . . ?
C43 C42 C47 117.41(18) . . ?
C3 C1 C16 116.19(15) . . ?
C2 C1 C3 120.00(16) . . ?
C2 C1 C16 123.81(17) . . ?
C42 C2 C29 116.04(15) . . ?
C1 C2 C29 118.69(17) . . ?
C1 C2 C42 125.25(16) . . ?
C7 C6 C9 121.68(18) . . ?
C5 C6 C7 118.68(18) . . ?
C5 C6 C9 119.50(18) . . ?
C20 C21 C16 120.59(17) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C20 C19 C18 118.31(17) . . ?
C20 C19 C22 122.47(17) . . ?
C18 C19 C22 119.05(18) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 C42 121.34(18) . . ?
C46 C47 H47 119.3 . . ?
C8 C7 C6 120.32(18) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.87(18) . . ?
C18 C17 H17 119.6 . . ?
C4 C5 C6 120.90(19) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.97(18) . . ?
C44 C43 H43 119.5 . . ?
C31 C32 C33 118.76(18) . . ?
C31 C32 C35 118.64(19) . . ?
C33 C32 C35 122.54(19) . . ?
C34 C33 C32 120.41(18) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C41 C36 C37 120.0 . . ?
C41 C36 C35 117.4(5) . . ?
C37 C36 C35 122.5(5) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.84(18) . . ?
C17 C18 H18 119.6 . . ?
C47 C46 H46 119.6 . . ?
C47 C46 C45 120.86(19) . . ?
C45 C46 H46 119.6 . . ?
O1 C9 C6 123.1(9) . . ?
O1 C9 C10 116.3(11) . . ?
C6 C9 C10A 120.6(5) . . ?
C10 C9 C6 120.5(5) . . ?
O1A C9 C6 115.4(9) . . ?
O1A C9 C10A 123.9(10) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.44(19) . . ?
C45 C44 H44 119.3 . . ?
C24 C23 C22 121.61(19) . . ?
C24 C23 C28 118.9(2) . . ?
C28 C23 C22 119.4(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
O3 C35 C32 118.7(9) . . ?
O3 C35 C36 120.4(9) . . ?
C32 C35 C36 120.6(3) . . ?
O3A C35 C32 119.0(15) . . ?
O3A C35 C36A 120.2(16) . . ?
C36A C35 C32 119.4(5) . . ?
O2 C22 C19 120.06(19) . . ?
O2 C22 C23 119.74(19) . . ?
C19 C22 C23 120.18(18) . . ?
C46 C45 C48 123.31(19) . . ?
C44 C45 C46 117.85(19) . . ?
C44 C45 C48 118.76(19) . . ?
C15 C10 C9 127.0(7) . . ?
C15 C10 C11 120.0 . . ?
C11 C10 C9 112.9(7) . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(2) . . ?
C27 C28 H28 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C48 115.9(8) . . ?
C54 C49 C48 124.0(8) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
O4 C48 C45 118.1(8) . . ?
O4 C48 C49 117.4(10) . . ?
C45 C48 C49A 118.7(6) . . ?
C49 C48 C45 122.8(6) . . ?
O4A C48 C45 119.8(9) . . ?
O4A C48 C49A 120.2(11) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.7(2) . . ?
C26 C27 H27 120.2 . . ?
C15A C10A C9 116.8(7) . . ?
C15A C10A C11A 120.0 . . ?
C11A C10A C9 123.2(7) . . ?
C10A C15A H15A 120.0 . . ?
C10A C15A C14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C41A C36A C35 130.7(8) . . ?
C41A C36A C37A 120.0 . . ?
C37A C36A C35 109.1(8) . . ?
C36A C41A H41A 120.0 . . ?
C36A C41A C40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C50A C49A C48 121.1(8) . . ?
C50A C49A C54A 120.0 . . ?
C54A C49A C48 118.6(8) . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C49A C54A H54A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?

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
O1 C9 C10 C15 155.3(12) . . . . ?
O1 C9 C10 C11 -19.9(14) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C29 C34 C33 C32 0.9(3) . . . . ?
C30 C29 C34 C33 -2.9(3) . . . . ?
C30 C29 C2 C42 -116.3(2) . . . . ?
C30 C29 C2 C1 62.1(2) . . . . ?
C30 C31 C32 C33 -1.3(3) . . . . ?
C30 C31 C32 C35 175.88(19) . . . . ?
C31 C32 C33 C34 1.2(3) . . . . ?
C31 C32 C35 O3 -51.3(10) . . . . ?
C31 C32 C35 C36 134.6(5) . . . . ?
C31 C32 C35 O3A -31.3(15) . . . . ?
C31 C32 C35 C36A 135.3(9) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C8 C7 C6 -2.0(3) . . . . ?
C3 C1 C2 C29 8.0(3) . . . . ?
C3 C1 C2 C42 -173.72(17) . . . . ?
C20 C19 C18 C17 0.0(3) . . . . ?
C20 C19 C22 O2 151.4(2) . . . . ?
C20 C19 C22 C23 -27.1(3) . . . . ?
C4 C3 C8 C7 3.8(3) . . . . ?
C4 C3 C1 C16 58.8(2) . . . . ?
C4 C3 C1 C2 -120.6(2) . . . . ?
C34 C29 C30 C31 2.8(3) . . . . ?
C34 C29 C2 C42 66.9(2) . . . . ?
C34 C29 C2 C1 -114.6(2) . . . . ?
C16 C1 C2 C29 -171.36(17) . . . . ?
C16 C1 C2 C42 6.9(3) . . . . ?
C16 C17 C18 C19 -2.3(3) . . . . ?
C8 C3 C4 C5 -2.5(3) . . . . ?
C8 C3 C1 C16 -123.32(19) . . . . ?
C8 C3 C1 C2 57.3(2) . . . . ?
C42 C47 C46 C45 -2.9(3) . . . . ?
C42 C43 C44 C45 -1.6(3) . . . . ?
C1 C3 C4 C5 175.41(17) . . . . ?
C1 C3 C8 C7 -174.15(17) . . . . ?
C1 C16 C21 C20 178.64(18) . . . . ?
C1 C16 C17 C18 -177.55(19) . . . . ?
C2 C29 C30 C31 -174.08(18) . . . . ?
C2 C29 C34 C33 173.96(17) . . . . ?
C2 C42 C47 C46 -177.23(18) . . . . ?
C2 C42 C43 C44 179.44(18) . . . . ?
C6 C9 C10 C15 -20.9(10) . . . . ?
C6 C9 C10 C11 163.9(4) . . . . ?
C6 C9 C10A C15A -15.7(10) . . . . ?
C6 C9 C10A C11A 163.4(6) . . . . ?
C21 C20 C19 C18 1.1(3) . . . . ?
C21 C20 C19 C22 -174.07(19) . . . . ?
C21 C16 C1 C3 49.6(2) . . . . ?
C21 C16 C1 C2 -131.0(2) . . . . ?
C21 C16 C17 C18 3.5(3) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C47 C42 C2 C29 -142.58(18) . . . . ?
C47 C42 C2 C1 39.1(3) . . . . ?
C47 C42 C43 C44 -1.5(3) . . . . ?
C47 C46 C45 C44 -0.3(3) . . . . ?
C47 C46 C45 C48 -176.9(2) . . . . ?
C7 C6 C5 C4 2.4(3) . . . . ?
C7 C6 C9 O1 139.2(12) . . . . ?
C7 C6 C9 C10 -44.9(8) . . . . ?
C7 C6 C9 O1A 128.8(11) . . . . ?
C7 C6 C9 C10A -48.0(8) . . . . ?
C17 C16 C1 C3 -129.3(2) . . . . ?
C17 C16 C1 C2 50.1(3) . . . . ?
C17 C16 C21 C20 -2.4(3) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C5 C6 C9 O1 -36.4(13) . . . . ?
C5 C6 C9 C10 139.5(7) . . . . ?
C5 C6 C9 O1A -46.8(11) . . . . ?
C5 C6 C9 C10A 136.4(8) . . . . ?
C43 C42 C2 C29 36.4(2) . . . . ?
C43 C42 C2 C1 -141.9(2) . . . . ?
C43 C42 C47 C46 3.8(3) . . . . ?
C43 C44 C45 C46 2.5(3) . . . . ?
C43 C44 C45 C48 179.3(2) . . . . ?
C32 C35 C36A C41A -18.0(14) . . . . ?
C32 C35 C36A C37A 167.3(4) . . . . ?
C33 C32 C35 O3 125.8(10) . . . . ?
C33 C32 C35 C36 -48.3(6) . . . . ?
C33 C32 C35 O3A 145.8(15) . . . . ?
C33 C32 C35 C36A -47.7(9) . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C41 C36 C35 O3 171.7(10) . . . . ?
C41 C36 C35 C32 -14.3(7) . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C36 C35 O3 -6.2(13) . . . . ?
C37 C36 C35 C32 167.8(4) . . . . ?
C18 C19 C22 O2 -23.7(3) . . . . ?
C18 C19 C22 C23 157.8(2) . . . . ?
C46 C45 C48 O4 154.9(9) . . . . ?
C46 C45 C48 C49 -40.5(9) . . . . ?
C46 C45 C48 C49A -39.0(9) . . . . ?
C46 C45 C48 O4A 128.4(10) . . . . ?
C9 C6 C7 C8 -176.77(18) . . . . ?
C9 C6 C5 C4 178.12(18) . . . . ?
C9 C10 C15 C14 -174.9(12) . . . . ?
C9 C10 C11 C12 175.6(10) . . . . ?
C9 C10A C15A C14A 179.2(12) . . . . ?
C9 C10A C11A C12A -179.1(13) . . . . ?
C44 C45 C48 O4 -21.7(9) . . . . ?
C44 C45 C48 C49 142.9(8) . . . . ?
C44 C45 C48 C49A 144.4(9) . . . . ?
C44 C45 C48 O4A -48.2(10) . . . . ?
C23 C24 C25 C26 -2.0(4) . . . . ?
C23 C28 C27 C26 -2.1(4) . . . . ?
C24 C23 C22 O2 135.9(2) . . . . ?
C24 C23 C22 C19 -45.6(3) . . . . ?
C24 C23 C28 C27 1.5(3) . . . . ?
C24 C25 C26 C27 1.4(4) . . . . ?
C35 C32 C33 C34 -175.88(18) . . . . ?
C35 C36 C41 C40 -178.0(8) . . . . ?
C35 C36 C37 C38 177.9(9) . . . . ?
C35 C36A C41A C40A -174.3(16) . . . . ?
C35 C36A C37A C38A 175.4(13) . . . . ?
C22 C19 C18 C17 175.3(2) . . . . ?
C22 C23 C24 C25 -176.3(2) . . . . ?
C22 C23 C28 C27 178.4(2) . . . . ?
C45 C48 C49A C50A 160.5(6) . . . . ?
C45 C48 C49A C54A -25.5(11) . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C28 C23 C24 C25 0.5(3) . . . . ?
C28 C23 C22 O2 -40.9(3) . . . . ?
C28 C23 C22 C19 137.6(2) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C49 C48 O4 -33.5(13) . . . . ?
C50 C49 C48 C45 161.8(4) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C54 C49 C48 O4 143.6(9) . . . . ?
C54 C49 C48 C45 -21.1(12) . . . . ?
C48 C49 C50 C51 177.2(12) . . . . ?
C48 C49 C54 C53 -177.0(13) . . . . ?
C48 C49A C50A C51A 173.9(14) . . . . ?
C48 C49A C54A C53A -174.0(14) . . . . ?
O1A C9 C10A C15A 167.8(13) . . . . ?
O1A C9 C10A C11A -13.0(18) . . . . ?
C10A C15A C14A C13A 0.0 . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C13A C12A C11A C10A 0.0 . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
O3A C35 C36A C41A 148.4(17) . . . . ?
O3A C35 C36A C37A -26.3(19) . . . . ?
C36A C41A C40A C39A 0.0 . . . . ?
C41A C36A C37A C38A 0.0 . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C39A C38A C37A C36A 0.0 . . . . ?
C37A C36A C41A C40A 0.0 . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
O4A C48 C49A C50A -6.9(17) . . . . ?
O4A C48 C49A C54A 167.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20231206m
_database_code_depnum_ccdc_archive 'CCDC 2380074'
loop_
_audit_author_name
_audit_author_address
'xiaohua liu'
;South China University of Technology
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H32 Br4 O4'
_chemical_formula_sum            'C54 H32 Br4 O4'
_chemical_formula_weight         1064.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4094(17)
_cell_length_b                   13.0437(15)
_cell_length_c                   24.170(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.358(3)
_cell_angle_gamma                90
_cell_volume                     4505.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6168
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.797
_cell_measurement_theta_min      2.757
_shelx_estimated_absorpt_T_max   0.490
_shelx_estimated_absorpt_T_min   0.431
_exptl_absorpt_coefficient_mu    3.620
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1016 before and 0.0628 after correction. The Ratio of minimum to maximum transmission is 0.8030. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1538
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.750
_diffrn_reflns_theta_max         24.750
_diffrn_reflns_theta_min         2.851
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4250
_reflns_number_total             7696
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7696
_refine_ls_number_restraints     293
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_gt           0.1022
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+37.3695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1837
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C6 \\sim Br1 \\sim O1 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim
C14 \\sim C15 \\sim Br1A \\sim O1A \\sim C9A \\sim C10A \\sim C11A \\sim C12A
\\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C6, Br1A, O1A, C9A, C10A, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02,
1-3: 0.04
as in
{C6, Br1, O1, C9, C10, C11, C12, C13, C14, C15}
4. Others
 Sof(Br1A)=Sof(O1A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=1-FVAR(1)
 Sof(Br1)=Sof(O1)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C11(H11), C13(H13), C14(H14), C15(H15), C7(H7), C8(H8),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C50(H50), C52(H52), C53(H53),
  C54(H54), C11A(H11A), C13A(H13A), C14A(H14A), C15A(H15A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.65860(10) 0.23082(11) 0.36340(5) 0.0935(5) Uani 1 1 d . . . . .
Br3 Br 0.25628(11) 0.42176(15) 0.20551(5) 0.1162(6) Uani 1 1 d . . . . .
Br4 Br 0.54716(12) 0.98813(12) 0.77275(7) 0.1165(6) Uani 1 1 d . . . . .
O2 O 0.6032(6) -0.0874(6) 0.5538(3) 0.094(3) Uani 1 1 d . . . . .
O3 O 0.2809(6) 0.5572(6) 0.4131(3) 0.083(2) Uani 1 1 d . . . . .
O4 O 0.2348(5) 0.6812(6) 0.8293(3) 0.073(2) Uani 1 1 d . . . . .
C1 C 0.4686(6) 0.3097(7) 0.6787(3) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.4222(6) 0.3925(7) 0.6578(3) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.4890(6) 0.2921(7) 0.7405(3) 0.044(2) Uani 1 1 d . . . . .
C4 C 0.4179(6) 0.2896(7) 0.7740(4) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.356027 0.296335 0.757988 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4381(6) 0.2773(7) 0.8310(4) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.389627 0.274721 0.852926 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5291(7) 0.2688(8) 0.8556(3) 0.051(2) Uani 1 1 d D U . . .
Br1 Br 0.4315(5) 0.4337(6) 1.09211(14) 0.126(2) Uani 0.755(14) 1 d D U P A 1
O1 O 0.6344(8) 0.2811(10) 0.9391(5) 0.066(3) Uani 0.755(14) 1 d D U P A 1
C9 C 0.5533(9) 0.2633(19) 0.9172(4) 0.063(2) Uani 0.755(14) 1 d D U P A 1
C10 C 0.4785(13) 0.2613(16) 0.9553(6) 0.066(2) Uani 0.755(14) 1 d D U P A 1
C11 C 0.4848(16) 0.3343(17) 0.9972(8) 0.070(3) Uani 0.755(14) 1 d D U P A 1
H11 H 0.530062 0.385351 0.998262 0.084 Uiso 0.755(14) 1 calc R U P A 1
C12 C 0.4260(12) 0.3324(15) 1.0366(6) 0.078(3) Uani 0.755(14) 1 d D U P A 1
C13 C 0.3598(12) 0.2540(16) 1.0362(6) 0.076(3) Uani 0.755(14) 1 d D U P A 1
H13 H 0.320830 0.251345 1.064071 0.092 Uiso 0.755(14) 1 calc R U P A 1
C14 C 0.3517(12) 0.1795(15) 0.9943(7) 0.080(3) Uani 0.755(14) 1 d D U P A 1
H14 H 0.306315 0.128605 0.993084 0.096 Uiso 0.755(14) 1 calc R U P A 1
C15 C 0.4131(11) 0.1834(15) 0.9544(6) 0.073(3) Uani 0.755(14) 1 d D U P A 1
H15 H 0.410155 0.133245 0.926933 0.088 Uiso 0.755(14) 1 calc R U P A 1
C7 C 0.5999(7) 0.2697(8) 0.8224(4) 0.057(3) Uani 1 1 d . . . . .
H7 H 0.661672 0.263437 0.838665 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5804(7) 0.2798(8) 0.7654(3) 0.054(3) Uani 1 1 d . . . . .
H8 H 0.628875 0.278365 0.743435 0.065 Uiso 1 1 calc R U . . .
C16 C 0.5081(6) 0.2311(7) 0.6435(3) 0.046(2) Uani 1 1 d . . . . .
C17 C 0.4812(6) 0.1300(7) 0.6456(4) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.438520 0.110648 0.669472 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5167(7) 0.0570(7) 0.6127(4) 0.053(2) Uani 1 1 d . . . . .
H18 H 0.497392 -0.010847 0.614453 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5815(7) 0.0838(7) 0.5769(3) 0.047(2) Uani 1 1 d . . . . .
C20 C 0.6110(7) 0.1850(8) 0.5767(4) 0.053(3) Uani 1 1 d . . . . .
H20 H 0.655569 0.204078 0.553971 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5757(7) 0.2573(7) 0.6094(3) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.596928 0.324548 0.608852 0.061 Uiso 1 1 calc R U . . .
C22 C 0.6172(7) 0.0020(8) 0.5426(4) 0.059(3) Uani 1 1 d . . . . .
C23 C 0.6693(7) 0.0257(7) 0.4949(4) 0.050(2) Uani 1 1 d . . . . .
C24 C 0.6458(7) 0.1067(8) 0.4591(4) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.599435 0.152608 0.466246 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6911(8) 0.1194(8) 0.4127(4) 0.059(3) Uani 1 1 d . . . . .
C26 C 0.7607(8) 0.0534(9) 0.4011(4) 0.068(3) Uani 1 1 d . . . . .
H26 H 0.790271 0.062119 0.369390 0.081 Uiso 1 1 calc R U . . .
C27 C 0.7848(8) -0.0247(9) 0.4371(5) 0.073(3) Uani 1 1 d . . . . .
H27 H 0.833117 -0.068420 0.430356 0.087 Uiso 1 1 calc R U . . .
C28 C 0.7399(7) -0.0413(8) 0.4833(4) 0.064(3) Uani 1 1 d . . . . .
H28 H 0.756510 -0.096808 0.506587 0.076 Uiso 1 1 calc R U . . .
C29 C 0.3941(6) 0.4084(7) 0.5968(3) 0.043(2) Uani 1 1 d . . . . .
C30 C 0.3522(6) 0.3335(7) 0.5618(4) 0.051(2) Uani 1 1 d . . . . .
H30 H 0.340940 0.269589 0.576643 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3261(7) 0.3500(8) 0.5051(4) 0.055(3) Uani 1 1 d . . . . .
H31 H 0.297534 0.298347 0.482541 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3434(6) 0.4448(8) 0.4831(3) 0.050(2) Uani 1 1 d . . . . .
C33 C 0.3845(7) 0.5210(8) 0.5178(4) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.395437 0.585062 0.503046 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4094(6) 0.5033(7) 0.5736(4) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.436904 0.555534 0.596192 0.059 Uiso 1 1 calc R U . . .
C35 C 0.3135(7) 0.4730(9) 0.4235(4) 0.057(3) Uani 1 1 d . . . . .
C36 C 0.3258(6) 0.4022(8) 0.3765(4) 0.052(2) Uani 1 1 d . . . . .
C37 C 0.2915(7) 0.4339(9) 0.3230(4) 0.061(3) Uani 1 1 d . . . . .
H37 H 0.260702 0.496376 0.317556 0.073 Uiso 1 1 calc R U . . .
C38 C 0.3031(8) 0.3729(11) 0.2778(4) 0.072(3) Uani 1 1 d . . . . .
C39 C 0.3457(8) 0.2812(11) 0.2835(5) 0.079(4) Uani 1 1 d . . . . .
H39 H 0.351321 0.240604 0.252427 0.095 Uiso 1 1 calc R U . . .
C40 C 0.3815(8) 0.2480(10) 0.3368(5) 0.080(3) Uani 1 1 d . . . . .
H40 H 0.411467 0.184873 0.341619 0.096 Uiso 1 1 calc R U . . .
C41 C 0.3722(7) 0.3090(9) 0.3825(4) 0.061(3) Uani 1 1 d . . . . .
H41 H 0.397551 0.287171 0.417910 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3928(6) 0.4753(7) 0.6947(3) 0.043(2) Uani 1 1 d . . . . .
C43 C 0.2992(6) 0.4990(7) 0.6961(4) 0.046(2) Uani 1 1 d . . . . .
H43 H 0.253305 0.466915 0.671489 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2736(7) 0.5702(8) 0.7338(4) 0.055(3) Uani 1 1 d . . . . .
H44 H 0.210627 0.583831 0.735295 0.065 Uiso 1 1 calc R U . . .
C45 C 0.3408(6) 0.6209(7) 0.7692(3) 0.045(2) Uani 1 1 d . . . . .
C46 C 0.4342(7) 0.6004(7) 0.7670(4) 0.051(2) Uani 1 1 d . . . . .
H46 H 0.479939 0.635728 0.790130 0.062 Uiso 1 1 calc R U . . .
C47 C 0.4593(6) 0.5277(7) 0.7307(3) 0.045(2) Uani 1 1 d . . . . .
H47 H 0.522323 0.513209 0.730175 0.054 Uiso 1 1 calc R U . . .
C48 C 0.3100(7) 0.6917(7) 0.8121(4) 0.050(2) Uani 1 1 d . . . . .
C49 C 0.3741(7) 0.7770(7) 0.8342(4) 0.050(2) Uani 1 1 d . . . . .
C50 C 0.4252(7) 0.8318(7) 0.8003(4) 0.060(3) Uani 1 1 d . . . . .
H50 H 0.422815 0.813729 0.762918 0.072 Uiso 1 1 calc R U . . .
C51 C 0.4804(8) 0.9134(8) 0.8208(5) 0.069(3) Uani 1 1 d . . . . .
C52 C 0.4846(9) 0.9395(9) 0.8759(6) 0.085(4) Uani 1 1 d . . . . .
H52 H 0.522392 0.993839 0.889873 0.102 Uiso 1 1 calc R U . . .
C53 C 0.4343(10) 0.8870(10) 0.9107(5) 0.090(4) Uani 1 1 d . . . . .
H53 H 0.438089 0.904782 0.948169 0.108 Uiso 1 1 calc R U . . .
C54 C 0.3770(8) 0.8063(9) 0.8895(4) 0.066(3) Uani 1 1 d . . . . .
H54 H 0.340467 0.771969 0.912621 0.080 Uiso 1 1 calc R U . . .
Br1A Br 0.3938(11) 0.3724(19) 1.0945(4) 0.116(4) Uani 0.245(14) 1 d D U P A 2
O1A O 0.632(2) 0.233(3) 0.9371(14) 0.067(6) Uani 0.245(14) 1 d D U P A 2
C9A C 0.554(2) 0.269(5) 0.9176(7) 0.063(3) Uani 0.245(14) 1 d D U P A 2
C10A C 0.477(3) 0.248(4) 0.9525(16) 0.068(3) Uani 0.245(14) 1 d D U P A 2
C11A C 0.469(4) 0.313(5) 0.997(2) 0.072(3) Uani 0.245(14) 1 d D U P A 2
H11A H 0.509988 0.367828 1.004245 0.086 Uiso 0.245(14) 1 calc R U P A 2
C12A C 0.401(4) 0.295(4) 1.0300(17) 0.076(3) Uani 0.245(14) 1 d D U P A 2
C13A C 0.346(3) 0.207(4) 1.0217(16) 0.074(4) Uani 0.245(14) 1 d D U P A 2
H13A H 0.307205 0.188392 1.048181 0.089 Uiso 0.245(14) 1 calc R U P A 2
C14A C 0.347(3) 0.147(3) 0.9734(17) 0.074(4) Uani 0.245(14) 1 d D U P A 2
H14A H 0.309167 0.090034 0.966843 0.088 Uiso 0.245(14) 1 calc R U P A 2
C15A C 0.408(3) 0.176(4) 0.9356(16) 0.072(3) Uani 0.245(14) 1 d D U P A 2
H15A H 0.402111 0.148003 0.900021 0.086 Uiso 0.245(14) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C25 1.899(10) . ?
Br3 C38 1.900(11) . ?
Br4 C51 1.875(11) . ?
O2 C22 1.219(12) . ?
O3 C35 1.208(11) . ?
O4 C48 1.217(11) . ?
C1 C2 1.336(12) . ?
C1 C3 1.502(11) . ?
C1 C16 1.490(12) . ?
C2 C29 1.493(11) . ?
C2 C42 1.496(11) . ?
C3 C4 1.385(12) . ?
C3 C8 1.386(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(12) . ?
C6 C9 1.487(12) . ?
C6 C7 1.377(12) . ?
C6 C9A 1.495(19) . ?
Br1 C12 1.877(15) . ?
O1 C9 1.241(14) . ?
C9 C10 1.504(14) . ?
C10 C11 1.385(15) . ?
C10 C15 1.384(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.355(15) . ?
C12 C13 1.40(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.40(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(17) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.377(11) . ?
C8 H8 0.9300 . ?
C16 C17 1.377(12) . ?
C16 C21 1.398(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(12) . ?
C19 C20 1.387(12) . ?
C19 C22 1.483(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.487(13) . ?
C23 C24 1.381(12) . ?
C23 C28 1.396(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(12) . ?
C25 C26 1.378(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.356(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(12) . ?
C29 C34 1.389(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(13) . ?
C32 C33 1.384(12) . ?
C32 C35 1.495(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.369(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.492(13) . ?
C36 C37 1.388(12) . ?
C36 C41 1.387(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(14) . ?
C38 C39 1.345(16) . ?
C39 H39 0.9300 . ?
C39 C40 1.395(15) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.389(11) . ?
C42 C47 1.389(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.376(12) . ?
C45 C46 1.380(12) . ?
C45 C48 1.498(12) . ?
C46 H46 0.9300 . ?
C46 C47 1.372(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.500(13) . ?
C49 C50 1.371(13) . ?
C49 C54 1.386(12) . ?
C50 H50 0.9300 . ?
C50 C51 1.381(14) . ?
C51 C52 1.369(15) . ?
C52 H52 0.9300 . ?
C52 C53 1.363(16) . ?
C53 H53 0.9300 . ?
C53 C54 1.394(15) . ?
C54 H54 0.9300 . ?
Br1A C12A 1.87(2) . ?
O1A C9A 1.25(2) . ?
C9A C10A 1.51(2) . ?
C10A C11A 1.38(2) . ?
C10A C15A 1.39(2) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.36(2) . ?
C12A C13A 1.40(3) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.41(3) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.39(2) . ?
C15A H15A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 121.6(8) . . ?
C2 C1 C16 123.3(8) . . ?
C16 C1 C3 115.0(8) . . ?
C1 C2 C29 123.1(8) . . ?
C1 C2 C42 121.6(8) . . ?
C29 C2 C42 115.3(8) . . ?
C4 C3 C1 121.4(8) . . ?
C4 C3 C8 118.4(8) . . ?
C8 C3 C1 120.2(8) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(9) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(8) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C9 121.8(9) . . ?
C5 C6 C7 118.9(8) . . ?
C5 C6 C9A 122.1(14) . . ?
C7 C6 C9 119.2(9) . . ?
C7 C6 C9A 118.7(14) . . ?
C6 C9 C10 121.2(11) . . ?
O1 C9 C6 120.4(11) . . ?
O1 C9 C10 116.9(11) . . ?
C11 C10 C9 116.8(12) . . ?
C15 C10 C9 123.0(13) . . ?
C15 C10 C11 119.7(12) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(14) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 Br1 121.1(13) . . ?
C11 C12 C13 119.8(14) . . ?
C13 C12 Br1 119.1(10) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(13) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(15) . . ?
C15 C14 H14 120.8 . . ?
C10 C15 C14 120.6(15) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(9) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.4(8) . . ?
C7 C8 H8 119.8 . . ?
C17 C16 C1 120.6(8) . . ?
C17 C16 C21 118.5(9) . . ?
C21 C16 C1 120.9(8) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(9) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(9) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C22 118.3(9) . . ?
C20 C19 C18 118.1(9) . . ?
C20 C19 C22 123.6(9) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(9) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(9) . . ?
C20 C21 H21 119.6 . . ?
O2 C22 C19 119.0(9) . . ?
O2 C22 C23 119.0(9) . . ?
C19 C22 C23 122.0(9) . . ?
C24 C23 C22 122.5(9) . . ?
C24 C23 C28 118.6(9) . . ?
C28 C23 C22 118.7(9) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(9) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 Br2 119.9(8) . . ?
C24 C25 C26 121.6(10) . . ?
C26 C25 Br2 118.5(8) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.2(10) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122.0(11) . . ?
C28 C27 H27 119.0 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.7(10) . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C2 123.3(8) . . ?
C30 C29 C34 117.6(8) . . ?
C34 C29 C2 119.1(8) . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(9) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.7(9) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C33 119.5(8) . . ?
C31 C32 C35 123.2(9) . . ?
C33 C32 C35 117.1(9) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(9) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.9(9) . . ?
C33 C34 H34 119.6 . . ?
O3 C35 C32 118.7(10) . . ?
O3 C35 C36 119.0(9) . . ?
C36 C35 C32 122.2(9) . . ?
C37 C36 C35 117.6(9) . . ?
C41 C36 C35 124.5(9) . . ?
C41 C36 C37 117.9(9) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(11) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 Br3 118.1(10) . . ?
C39 C38 Br3 119.7(10) . . ?
C39 C38 C37 122.2(11) . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.7(11) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.9(12) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.0(10) . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C2 121.7(8) . . ?
C47 C42 C2 120.3(8) . . ?
C47 C42 C43 117.9(8) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(8) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(9) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.7(8) . . ?
C44 C45 C48 118.7(9) . . ?
C46 C45 C48 121.5(8) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(9) . . ?
C47 C46 H46 120.1 . . ?
C42 C47 H47 119.2 . . ?
C46 C47 C42 121.6(8) . . ?
C46 C47 H47 119.2 . . ?
O4 C48 C45 121.5(9) . . ?
O4 C48 C49 119.8(9) . . ?
C45 C48 C49 118.7(9) . . ?
C50 C49 C48 121.8(8) . . ?
C50 C49 C54 118.7(10) . . ?
C54 C49 C48 119.3(10) . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(10) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 Br4 119.7(8) . . ?
C52 C51 Br4 120.7(10) . . ?
C52 C51 C50 119.6(11) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.9(12) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(12) . . ?
C54 C53 H53 120.3 . . ?
C49 C54 C53 120.4(11) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C6 C9A C10A 117(2) . . ?
O1A C9A C6 118(3) . . ?
O1A C9A C10A 114(3) . . ?
C11A C10A C9A 118(2) . . ?
C11A C10A C15A 121(2) . . ?
C15A C10A C9A 121(2) . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A C10A 119(2) . . ?
C12A C11A H11A 120.4 . . ?
C11A C12A Br1A 121(2) . . ?
C11A C12A C13A 120(2) . . ?
C13A C12A Br1A 118(2) . . ?
C12A C13A H13A 119.9 . . ?
C12A C13A C14A 120(2) . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A H14A 120.9 . . ?
C15A C14A C13A 118(3) . . ?
C15A C14A H14A 120.9 . . ?
C10A C15A C14A 118(2) . . ?
C10A C15A H15A 120.8 . . ?
C14A C15A H15A 120.8 . . ?

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
Br2 C25 C26 C27 178.6(8) . . . . ?
Br3 C38 C39 C40 178.5(8) . . . . ?
Br4 C51 C52 C53 178.3(9) . . . . ?
O2 C22 C23 C24 141.4(11) . . . . ?
O2 C22 C23 C28 -33.4(15) . . . . ?
O3 C35 C36 C37 -5.4(14) . . . . ?
O3 C35 C36 C41 172.0(10) . . . . ?
O4 C48 C49 C50 -140.8(10) . . . . ?
O4 C48 C49 C54 34.7(13) . . . . ?
C1 C2 C29 C30 46.6(13) . . . . ?
C1 C2 C29 C34 -134.2(9) . . . . ?
C1 C2 C42 C43 -117.8(10) . . . . ?
C1 C2 C42 C47 59.3(12) . . . . ?
C1 C3 C4 C5 -177.5(9) . . . . ?
C1 C3 C8 C7 176.2(9) . . . . ?
C1 C16 C17 C18 179.4(8) . . . . ?
C1 C16 C21 C20 -179.3(8) . . . . ?
C2 C1 C3 C4 56.1(13) . . . . ?
C2 C1 C3 C8 -122.6(10) . . . . ?
C2 C1 C16 C17 -121.8(10) . . . . ?
C2 C1 C16 C21 60.7(13) . . . . ?
C2 C29 C30 C31 179.6(9) . . . . ?
C2 C29 C34 C33 -179.9(8) . . . . ?
C2 C42 C43 C44 174.8(8) . . . . ?
C2 C42 C47 C46 -176.7(8) . . . . ?
C3 C1 C2 C29 -175.0(8) . . . . ?
C3 C1 C2 C42 3.7(13) . . . . ?
C3 C1 C16 C17 61.1(11) . . . . ?
C3 C1 C16 C21 -116.4(9) . . . . ?
C3 C4 C5 C6 1.0(15) . . . . ?
C4 C3 C8 C7 -2.7(15) . . . . ?
C4 C5 C6 C9 175.3(14) . . . . ?
C4 C5 C6 C7 -1.9(15) . . . . ?
C4 C5 C6 C9A 172(3) . . . . ?
C5 C6 C9 O1 -162.0(16) . . . . ?
C5 C6 C9 C10 3(3) . . . . ?
C5 C6 C7 C8 0.5(16) . . . . ?
C5 C6 C9A O1A 160(4) . . . . ?
C5 C6 C9A C10A 17(5) . . . . ?
C6 C9 C10 C11 -126(2) . . . . ?
C6 C9 C10 C15 62(3) . . . . ?
C6 C7 C8 C3 1.8(16) . . . . ?
C6 C9A C10A C11A -133(6) . . . . ?
C6 C9A C10A C15A 38(7) . . . . ?
Br1 C12 C13 C14 177.7(14) . . . . ?
O1 C9 C10 C11 40(3) . . . . ?
O1 C9 C10 C15 -132(2) . . . . ?
C9 C6 C7 C8 -176.8(14) . . . . ?
C9 C10 C11 C12 -174(2) . . . . ?
C9 C10 C15 C14 173.1(16) . . . . ?
C10 C11 C12 Br1 -177.9(19) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
C11 C10 C15 C14 2(3) . . . . ?
C11 C12 C13 C14 -2(3) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C13 C14 C15 C10 -2(3) . . . . ?
C15 C10 C11 C12 -2(4) . . . . ?
C7 C6 C9 O1 15(3) . . . . ?
C7 C6 C9 C10 -179.6(14) . . . . ?
C7 C6 C9A O1A -26(6) . . . . ?
C7 C6 C9A C10A -169(3) . . . . ?
C8 C3 C4 C5 1.3(14) . . . . ?
C16 C1 C2 C29 8.1(14) . . . . ?
C16 C1 C2 C42 -173.2(8) . . . . ?
C16 C1 C3 C4 -126.7(9) . . . . ?
C16 C1 C3 C8 54.5(12) . . . . ?
C16 C17 C18 C19 0.5(14) . . . . ?
C17 C16 C21 C20 3.2(13) . . . . ?
C17 C18 C19 C20 2.0(14) . . . . ?
C17 C18 C19 C22 180.0(9) . . . . ?
C18 C19 C20 C21 -2.0(14) . . . . ?
C18 C19 C22 O2 -13.4(15) . . . . ?
C18 C19 C22 C23 166.4(9) . . . . ?
C19 C20 C21 C16 -0.6(14) . . . . ?
C19 C22 C23 C24 -38.5(14) . . . . ?
C19 C22 C23 C28 146.8(9) . . . . ?
C20 C19 C22 O2 164.4(10) . . . . ?
C20 C19 C22 C23 -15.7(15) . . . . ?
C21 C16 C17 C18 -3.1(14) . . . . ?
C22 C19 C20 C21 -179.8(9) . . . . ?
C22 C23 C24 C25 -174.1(9) . . . . ?
C22 C23 C28 C27 175.6(9) . . . . ?
C23 C24 C25 Br2 180.0(7) . . . . ?
C23 C24 C25 C26 -0.6(15) . . . . ?
C24 C23 C28 C27 0.7(15) . . . . ?
C24 C25 C26 C27 -0.8(16) . . . . ?
C25 C26 C27 C28 2.2(17) . . . . ?
C26 C27 C28 C23 -2.1(17) . . . . ?
C28 C23 C24 C25 0.7(14) . . . . ?
C29 C2 C42 C43 61.0(11) . . . . ?
C29 C2 C42 C47 -121.9(9) . . . . ?
C29 C30 C31 C32 0.4(15) . . . . ?
C30 C29 C34 C33 -0.7(14) . . . . ?
C30 C31 C32 C33 -1.1(15) . . . . ?
C30 C31 C32 C35 -176.4(9) . . . . ?
C31 C32 C33 C34 0.9(15) . . . . ?
C31 C32 C35 O3 138.0(11) . . . . ?
C31 C32 C35 C36 -44.3(14) . . . . ?
C32 C33 C34 C29 0.1(14) . . . . ?
C32 C35 C36 C37 177.0(9) . . . . ?
C32 C35 C36 C41 -5.6(15) . . . . ?
C33 C32 C35 O3 -37.3(14) . . . . ?
C33 C32 C35 C36 140.3(9) . . . . ?
C34 C29 C30 C31 0.5(14) . . . . ?
C35 C32 C33 C34 176.4(9) . . . . ?
C35 C36 C37 C38 178.3(9) . . . . ?
C35 C36 C41 C40 -179.4(10) . . . . ?
C36 C37 C38 Br3 -179.0(7) . . . . ?
C36 C37 C38 C39 1.1(16) . . . . ?
C37 C36 C41 C40 -2.0(15) . . . . ?
C37 C38 C39 C40 -1.6(17) . . . . ?
C38 C39 C40 C41 0.3(17) . . . . ?
C39 C40 C41 C36 1.6(17) . . . . ?
C41 C36 C37 C38 0.7(15) . . . . ?
C42 C2 C29 C30 -132.1(9) . . . . ?
C42 C2 C29 C34 47.0(11) . . . . ?
C42 C43 C44 C45 2.2(14) . . . . ?
C43 C42 C47 C46 0.5(13) . . . . ?
C43 C44 C45 C46 -0.2(14) . . . . ?
C43 C44 C45 C48 -175.7(8) . . . . ?
C44 C45 C46 C47 -1.7(14) . . . . ?
C44 C45 C48 O4 24.8(13) . . . . ?
C44 C45 C48 C49 -155.4(8) . . . . ?
C45 C46 C47 C42 1.5(14) . . . . ?
C45 C48 C49 C50 39.4(12) . . . . ?
C45 C48 C49 C54 -145.2(9) . . . . ?
C46 C45 C48 O4 -150.6(9) . . . . ?
C46 C45 C48 C49 29.2(12) . . . . ?
C47 C42 C43 C44 -2.3(13) . . . . ?
C48 C45 C46 C47 173.7(8) . . . . ?
C48 C49 C50 C51 176.8(9) . . . . ?
C48 C49 C54 C53 -178.5(9) . . . . ?
C49 C50 C51 Br4 -178.6(7) . . . . ?
C49 C50 C51 C52 0.5(16) . . . . ?
C50 C49 C54 C53 -2.9(15) . . . . ?
C50 C51 C52 C53 -0.9(18) . . . . ?
C51 C52 C53 C54 -0.7(19) . . . . ?
C52 C53 C54 C49 2.6(17) . . . . ?
C54 C49 C50 C51 1.3(15) . . . . ?
Br1A C12A C13A C14A 179(4) . . . . ?
O1A C9A C10A C11A 83(7) . . . . ?
O1A C9A C10A C15A -106(7) . . . . ?
C9A C6 C7 C8 -173(3) . . . . ?
C9A C10A C11A C12A -179(6) . . . . ?
C9A C10A C15A C14A 169(5) . . . . ?
C10A C11A C12A Br1A 175(6) . . . . ?
C10A C11A C12A C13A 6(11) . . . . ?
C11A C10A C15A C14A -20(9) . . . . ?
C11A C12A C13A C14A -12(9) . . . . ?
C12A C13A C14A C15A 2(7) . . . . ?
C13A C14A C15A C10A 13(8) . . . . ?
C15A C10A C11A C12A 10(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_20231206m           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: The missing FCF reflections below theta(min) were caused by
 the high beamstop theta(min) limit set.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_o-brtpetj_auto
_database_code_depnum_ccdc_archive 'CCDC 2380073'
loop_
_audit_author_name
_audit_author_address
'xiaohua liu'
;South China University of Technology
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H32 Br4 O4'
_chemical_formula_sum            'C54 H32 Br4 O4'
_chemical_formula_weight         1064.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   22.8748(3)
_cell_length_b                   22.8748(3)
_cell_length_c                   16.3836(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8572.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12537
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      75.7460
_cell_measurement_theta_min      2.7380
_shelx_estimated_absorpt_T_max   0.587
_shelx_estimated_absorpt_T_min   0.523
_exptl_absorpt_coefficient_mu    4.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.789
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00 171.00   0.50    0.77    --  104.75 142.00 141.00  208
  2  ω     34.00 119.00   0.50    0.25    --   48.13  57.00 120.00  170
  3  ω     33.00  68.00   0.50    0.77    --  104.75 -57.00 120.00   70
  4  ω     33.00  68.00   0.50    0.77    --  104.75 -57.00 -60.00   70
  5  ω     35.00 106.00   0.50    0.77    --  104.75 -99.00-180.00  142
  6  ω   -175.00 -94.00   0.50    0.77    -- -104.00 -23.00 -51.00  162
  7  ω   -106.00 -34.00   0.50    0.77    -- -104.00 101.00-106.00  144
  8  ω    -25.00  26.00   0.50    0.25    --  -48.13  19.00-180.00  102
  9  ω    -25.00  26.00   0.50    0.25    --  -48.13  19.00-120.00  102
 10  ω   -103.00 -32.00   0.50    0.77    -- -104.00  77.00   0.00  142
 11  ω    -28.00  26.00   0.50    0.25    --  -48.13  23.00 113.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0597492000
_diffrn_orient_matrix_UB_12      -0.0258935000
_diffrn_orient_matrix_UB_13      0.0242974000
_diffrn_orient_matrix_UB_21      -0.0240084000
_diffrn_orient_matrix_UB_22      0.0620502000
_diffrn_orient_matrix_UB_23      0.0146021000
_diffrn_orient_matrix_UB_31      -0.0201127000
_diffrn_orient_matrix_UB_32      0.0030404000
_diffrn_orient_matrix_UB_33      -0.0895449000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3873
_reflns_number_total             4399
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1082P)²+16.2923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C15 \\sim Br1 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim
O16 \\sim Br1A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim
C24A \\sim O16A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3. Same fragment restrains
{C15, Br1A, C19A, C20A, C21A, C22A, C23A, C24A, O16A} sigma for 1-2: 0.01, 1-3:
0.02
as in
{C15, Br1, C19, C20, C21, C22, C23, C24, O16}
4. Others
 Sof(Br1A)=Sof(C19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(O16A)=1-FVAR(1)
 Sof(Br1)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(H24)=Sof(O16)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C31(H31),
  C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.45767(2) 0.54738(2) -0.06231(3) 0.06014(19) Uani 1 1 d . . . . .
C1 C 0.53803(14) 0.79018(13) 0.46616(19) 0.0362(6) Uani 1 1 d . . . . .
C2 C 0.48707(14) 0.64412(14) 0.29431(18) 0.0388(7) Uani 1 1 d . . . . .
H2 H 0.512117 0.632456 0.337600 0.047 Uiso 1 1 calc R U . . .
C3 C 0.47200(13) 0.70273(14) 0.28538(18) 0.0356(6) Uani 1 1 d . . . . .
C4 C 0.43481(14) 0.71941(14) 0.22221(19) 0.0380(6) Uani 1 1 d . . . . .
H4 H 0.424035 0.759295 0.216316 0.046 Uiso 1 1 calc R U . . .
C5 C 0.41344(14) 0.67818(14) 0.16793(19) 0.0386(7) Uani 1 1 d . . . . .
H5 H 0.388247 0.690004 0.124893 0.046 Uiso 1 1 calc R U . . .
C6 C 0.42869(14) 0.61933(14) 0.17606(18) 0.0373(6) Uani 1 1 d . . . . .
C7 C 0.46561(14) 0.60266(14) 0.2402(2) 0.0397(7) Uani 1 1 d . . . . .
H7 H 0.476025 0.562730 0.246689 0.048 Uiso 1 1 calc R U . . .
C8 C 0.500000 0.750000 0.3359(3) 0.0380(9) Uani 1 2 d S T P . .
C9 C 0.500000 0.750000 0.4176(3) 0.0378(9) Uani 1 2 d S T P . .
C10 C 0.51459(14) 0.82213(15) 0.5306(2) 0.0412(7) Uani 1 1 d . . . . .
H10 H 0.473644 0.821565 0.540230 0.049 Uiso 1 1 calc R U . . .
C11 C 0.55064(15) 0.85460(15) 0.5805(2) 0.0411(7) Uani 1 1 d . . . . .
H11 H 0.534438 0.876019 0.624772 0.049 Uiso 1 1 calc R U . . .
C12 C 0.61058(14) 0.85618(13) 0.56656(17) 0.0358(6) Uani 1 1 d . . . . .
C13 C 0.63412(13) 0.82614(14) 0.50075(18) 0.0365(6) Uani 1 1 d . . . . .
H13 H 0.674793 0.828483 0.489513 0.044 Uiso 1 1 calc R U . . .
C14 C 0.59801(14) 0.79276(14) 0.45156(18) 0.0369(6) Uani 1 1 d . . . . .
H14 H 0.614281 0.771363 0.407355 0.044 Uiso 1 1 calc R U . . .
C15 C 0.64967(16) 0.88738(15) 0.6246(2) 0.0444(7) Uani 1 1 d D U . . .
Br1 Br 0.76004(17) 0.81085(13) 0.68346(17) 0.0577(7) Uani 0.67(2) 1 d D U P A 1
C19 C 0.7088(2) 0.9052(6) 0.5933(10) 0.0391(16) Uani 0.67(2) 1 d D U P A 1
C20 C 0.7610(3) 0.8794(6) 0.6158(12) 0.0445(15) Uani 0.67(2) 1 d D U P A 1
C21 C 0.8140(3) 0.9011(4) 0.5896(7) 0.0453(16) Uani 0.67(2) 1 d D U P A 1
H21 H 0.849281 0.882739 0.606424 0.054 Uiso 0.67(2) 1 calc R U P A 1
C22 C 0.8161(4) 0.9492(4) 0.5390(7) 0.0397(16) Uani 0.67(2) 1 d D U P A 1
H22 H 0.852614 0.964695 0.522026 0.048 Uiso 0.67(2) 1 calc R U P A 1
C23 C 0.7648(4) 0.9744(4) 0.5134(6) 0.0415(16) Uani 0.67(2) 1 d D U P A 1
H23 H 0.765894 1.006888 0.477360 0.050 Uiso 0.67(2) 1 calc R U P A 1
C24 C 0.7114(3) 0.9529(4) 0.5398(6) 0.0396(17) Uani 0.67(2) 1 d D U P A 1
H24 H 0.676274 0.970608 0.521376 0.048 Uiso 0.67(2) 1 calc R U P A 1
O16 O 0.6377(6) 0.8948(8) 0.6965(5) 0.055(3) Uani 0.67(2) 1 d D U P A 1
C17 C 0.40895(15) 0.57396(15) 0.1168(2) 0.0429(7) Uani 1 1 d . . . . .
C26 C 0.37057(16) 0.59293(16) 0.0470(2) 0.0453(8) Uani 1 1 d . . . . .
C27 C 0.38645(18) 0.58469(16) -0.0345(2) 0.0496(8) Uani 1 1 d . . . . .
C28 C 0.3504(2) 0.60444(18) -0.0982(2) 0.0571(10) Uani 1 1 d . . . . .
H28 H 0.361774 0.599126 -0.153495 0.068 Uiso 1 1 calc R U . . .
C29 C 0.2990(2) 0.63119(19) -0.0800(3) 0.0609(11) Uani 1 1 d . . . . .
H29 H 0.275043 0.645051 -0.123186 0.073 Uiso 1 1 calc R U . . .
C30 C 0.28086(19) 0.63875(19) -0.0009(3) 0.0577(9) Uani 1 1 d . . . . .
H30 H 0.244358 0.656792 0.010512 0.069 Uiso 1 1 calc R U . . .
C31 C 0.31694(18) 0.61946(18) 0.0627(2) 0.0511(8) Uani 1 1 d . . . . .
H31 H 0.304592 0.624573 0.117620 0.061 Uiso 1 1 calc R U . . .
O18 O 0.42396(12) 0.52299(11) 0.12407(17) 0.0544(6) Uani 1 1 d . . . . .
Br1A Br 0.7447(9) 0.8069(3) 0.6880(6) 0.090(2) Uani 0.33(2) 1 d D U P A 2
C19A C 0.7096(4) 0.9070(11) 0.600(2) 0.041(2) Uani 0.33(2) 1 d D U P A 2
C20A C 0.7585(5) 0.8757(13) 0.624(2) 0.045(2) Uani 0.33(2) 1 d D U P A 2
C21A C 0.8143(5) 0.8934(9) 0.6069(14) 0.043(2) Uani 0.33(2) 1 d D U P A 2
H21A H 0.846821 0.873511 0.629832 0.052 Uiso 0.33(2) 1 calc R U P A 2
C22A C 0.8227(6) 0.9406(10) 0.5555(13) 0.039(2) Uani 0.33(2) 1 d D U P A 2
H22A H 0.861017 0.951201 0.538596 0.047 Uiso 0.33(2) 1 calc R U P A 2
C23A C 0.7753(7) 0.9719(8) 0.5291(12) 0.042(2) Uani 0.33(2) 1 d D U P A 2
H23A H 0.781058 1.004615 0.494248 0.051 Uiso 0.33(2) 1 calc R U P A 2
C24A C 0.7189(6) 0.9567(8) 0.5523(13) 0.042(3) Uani 0.33(2) 1 d D U P A 2
H24A H 0.686663 0.980078 0.535863 0.050 Uiso 0.33(2) 1 calc R U P A 2
O16A O 0.6271(13) 0.9055(15) 0.6871(10) 0.057(5) Uani 0.33(2) 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
Br2 C27 1.895(4) . ?
C1 C9 1.495(4) . ?
C1 C10 1.392(5) . ?
C1 C14 1.394(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(5) . ?
C2 C7 1.388(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.505(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(5) . ?
C6 C7 1.401(5) . ?
C6 C17 1.491(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.339(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(5) . ?
C12 C13 1.387(4) . ?
C12 C15 1.488(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C19 1.503(6) . ?
C15 O16 1.222(6) . ?
C15 C19A 1.499(8) . ?
C15 O16A 1.220(9) . ?
Br1 C20 1.920(5) . ?
C19 C20 1.383(6) . ?
C19 C24 1.400(6) . ?
C20 C21 1.379(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(7) . ?
C24 H24 0.9500 . ?
C17 C26 1.506(5) . ?
C17 O18 1.221(5) . ?
C26 C27 1.397(5) . ?
C26 C31 1.393(6) . ?
C27 C28 1.405(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.357(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(6) . ?
C31 H31 0.9500 . ?
Br1A C20A 1.913(8) . ?
C19A C20A 1.386(8) . ?
C19A C24A 1.394(8) . ?
C20A C21A 1.370(9) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.383(10) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.370(10) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.390(9) . ?
C24A H24A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C9 120.2(3) . . ?
C10 C1 C14 119.2(3) . . ?
C14 C1 C9 120.5(3) . . ?
C3 C2 H2 119.9 . . ?
C7 C2 H2 119.9 . . ?
C7 C2 C3 120.2(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 C8 121.9(3) . . ?
C4 C3 C8 118.1(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 C17 122.2(3) . . ?
C7 C6 C17 118.8(3) . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C3 C8 C3 113.3(4) . 6_564 ?
C9 C8 C3 123.36(19) . 6_564 ?
C9 C8 C3 123.36(19) . . ?
C1 C9 C1 115.7(4) 6_564 . ?
C8 C9 C1 122.14(19) . . ?
C8 C9 C1 122.14(19) . 6_564 ?
C1 C10 H10 119.9 . . ?
C11 C10 C1 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C15 120.0(3) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 C15 120.1(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C1 C14 H14 119.6 . . ?
C13 C14 C1 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C12 C15 C19 117.0(8) . . ?
C12 C15 C19A 121.4(16) . . ?
O16 C15 C12 123.3(8) . . ?
O16 C15 C19 119.5(7) . . ?
O16A C15 C12 116.5(16) . . ?
O16A C15 C19A 120.8(13) . . ?
C20 C19 C15 124.7(5) . . ?
C20 C19 C24 117.6(5) . . ?
C24 C19 C15 117.7(5) . . ?
C19 C20 Br1 119.5(4) . . ?
C21 C20 Br1 118.9(5) . . ?
C21 C20 C19 121.5(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.7(5) . . ?
C23 C24 H24 119.7 . . ?
C6 C17 C26 118.1(3) . . ?
O18 C17 C6 121.0(3) . . ?
O18 C17 C26 120.9(3) . . ?
C27 C26 C17 122.4(3) . . ?
C31 C26 C17 119.9(3) . . ?
C31 C26 C27 117.7(3) . . ?
C26 C27 Br2 120.9(3) . . ?
C26 C27 C28 120.9(4) . . ?
C28 C27 Br2 118.1(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.0(4) . . ?
C31 C30 H30 120.5 . . ?
C26 C31 C30 121.2(4) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C20A C19A C15 120.3(8) . . ?
C20A C19A C24A 117.4(8) . . ?
C24A C19A C15 122.3(8) . . ?
C19A C20A Br1A 116.8(7) . . ?
C21A C20A Br1A 120.7(8) . . ?
C21A C20A C19A 122.5(8) . . ?
C20A C21A H21A 120.4 . . ?
C20A C21A C22A 119.3(9) . . ?
C22A C21A H21A 120.4 . . ?
C21A C22A H22A 120.3 . . ?
C23A C22A C21A 119.3(9) . . ?
C23A C22A H22A 120.3 . . ?
C22A C23A H23A 119.4 . . ?
C22A C23A C24A 121.2(9) . . ?
C24A C23A H23A 119.4 . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 119.9(9) . . ?
C23A C24A H24A 120.0 . . ?

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
Br2 C27 C28 C29 179.8(3) . . . . ?
C1 C10 C11 C12 0.6(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C8 C3 124.0(3) . . . 6_564 ?
C2 C3 C8 C9 -56.0(3) . . . . ?
C3 C2 C7 C6 0.1(5) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C3 C8 C9 C1 167.2(2) 6_564 . . 6_564 ?
C3 C8 C9 C1 -12.8(2) . . . 6_564 ?
C3 C8 C9 C1 -12.8(2) 6_564 . . . ?
C3 C8 C9 C1 167.2(2) . . . . ?
C4 C3 C8 C3 -49.0(2) . . . 6_564 ?
C4 C3 C8 C9 131.0(2) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C4 C5 C6 C17 -177.1(3) . . . . ?
C5 C6 C7 C2 -0.6(5) . . . . ?
C5 C6 C17 C26 -1.0(5) . . . . ?
C5 C6 C17 O18 178.3(3) . . . . ?
C6 C17 C26 C27 121.2(4) . . . . ?
C6 C17 C26 C31 -59.2(4) . . . . ?
C7 C2 C3 C4 0.6(5) . . . . ?
C7 C2 C3 C8 -172.2(3) . . . . ?
C7 C6 C17 C26 -178.4(3) . . . . ?
C7 C6 C17 O18 0.8(5) . . . . ?
C8 C3 C4 C5 172.3(3) . . . . ?
C9 C1 C10 C11 173.4(3) . . . . ?
C9 C1 C14 C13 -174.5(3) . . . . ?
C10 C1 C9 C1 -47.8(3) . . . 6_564 ?
C10 C1 C9 C8 132.2(3) . . . . ?
C10 C1 C14 C13 0.6(5) . . . . ?
C10 C11 C12 C13 1.7(5) . . . . ?
C10 C11 C12 C15 -175.1(3) . . . . ?
C11 C12 C13 C14 -2.8(5) . . . . ?
C11 C12 C15 C19 -159.7(4) . . . . ?
C11 C12 C15 O16 26.1(11) . . . . ?
C11 C12 C15 C19A -159.9(7) . . . . ?
C11 C12 C15 O16A 7.1(19) . . . . ?
C12 C13 C14 C1 1.7(5) . . . . ?
C12 C15 C19 C20 -108.0(17) . . . . ?
C12 C15 C19 C24 74.5(14) . . . . ?
C12 C15 C19A C20A -102(3) . . . . ?
C12 C15 C19A C24A 78(3) . . . . ?
C13 C12 C15 C19 23.6(5) . . . . ?
C13 C12 C15 O16 -150.6(10) . . . . ?
C13 C12 C15 C19A 23.4(8) . . . . ?
C13 C12 C15 O16A -169.7(18) . . . . ?
C14 C1 C9 C1 127.3(3) . . . 6_564 ?
C14 C1 C9 C8 -52.7(3) . . . . ?
C14 C1 C10 C11 -1.7(5) . . . . ?
C15 C12 C13 C14 174.0(3) . . . . ?
C15 C19 C20 Br1 6(3) . . . . ?
C15 C19 C20 C21 -174.8(15) . . . . ?
C15 C19 C24 C23 175.2(11) . . . . ?
C15 C19A C20A Br1A 1(5) . . . . ?
C15 C19A C20A C21A -177(3) . . . . ?
C15 C19A C24A C23A -178(3) . . . . ?
Br1 C20 C21 C22 178.1(11) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C19 C24 C23 -3(2) . . . . ?
C20 C21 C22 C23 -1.6(15) . . . . ?
C21 C22 C23 C24 1.8(12) . . . . ?
C22 C23 C24 C19 0.4(14) . . . . ?
C24 C19 C20 Br1 -176.0(13) . . . . ?
C24 C19 C20 C21 3(3) . . . . ?
O16 C15 C19 C20 67(2) . . . . ?
O16 C15 C19 C24 -111.1(17) . . . . ?
C17 C6 C7 C2 177.0(3) . . . . ?
C17 C26 C27 Br2 1.1(5) . . . . ?
C17 C26 C27 C28 -178.1(3) . . . . ?
C17 C26 C31 C30 178.6(3) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C27 C26 C31 C30 -1.8(5) . . . . ?
C27 C28 C29 C30 -1.0(6) . . . . ?
C28 C29 C30 C31 1.4(6) . . . . ?
C29 C30 C31 C26 0.0(6) . . . . ?
C31 C26 C27 Br2 -178.5(3) . . . . ?
C31 C26 C27 C28 2.2(5) . . . . ?
O18 C17 C26 C27 -58.0(5) . . . . ?
O18 C17 C26 C31 121.6(4) . . . . ?
Br1A C20A C21A C22A 175(2) . . . . ?
C19A C20A C21A C22A -7(5) . . . . ?
C20A C19A C24A C23A 2(4) . . . . ?
C20A C21A C22A C23A 6(3) . . . . ?
C21A C22A C23A C24A -1(3) . . . . ?
C22A C23A C24A C19A -3(3) . . . . ?
C24A C19A C20A Br1A -179(3) . . . . ?
C24A C19A C20A C21A 3(5) . . . . ?
O16A C15 C19A C20A 91(4) . . . . ?
O16A C15 C19A C24A -89(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.240
_oxdiff_exptl_absorpt_empirical_full_min 0.496
####################################################################### 
# 
# 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_p-brettp_auto
_database_code_depnum_ccdc_archive 'CCDC 2380075'
loop_
_audit_author_name
_audit_author_address
'xiaohua liu'
;South China University of Technology
China
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H32 Br4 O4'
_chemical_formula_sum            'C54 H32 Br4 O4'
_chemical_formula_weight         1064.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O H Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5486(2)
_cell_length_b                   12.2225(2)
_cell_length_c                   16.1992(3)
_cell_angle_alpha                79.2440(10)
_cell_angle_beta                 74.5810(10)
_cell_angle_gamma                83.7740(10)
_cell_volume                     2161.35(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35235
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.6630
_cell_measurement_theta_min      2.8310
_shelx_estimated_absorpt_T_max   0.638
_shelx_estimated_absorpt_T_min   0.567
_exptl_absorpt_coefficient_mu    4.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41492
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.781
_diffrn_reflns_theta_min         2.869
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -33.00   0.50    0.25    -- -104.00  57.00 150.00   62
  2  ω    -64.00 -32.00   0.50    0.25    -- -104.00  57.00  60.00   64
  3  ω    -64.00 -32.00   0.50    0.25    -- -104.00  57.00 -30.00   64
  4  ω    -64.00 -32.00   0.50    0.25    -- -104.00  57.00-120.00   64
  5  ω    -64.00 -32.00   0.50    0.25    -- -104.00  57.00-180.00   64
  6  ω    -25.00  26.00   0.50    0.12    --  -48.13  19.00-180.00  102
  7  ω    -41.00  24.00   0.50    0.12    --  -48.13  38.00-150.00  130
  8  ω    -25.00  26.00   0.50    0.12    --  -48.13  19.00 120.00  102
  9  ω    -41.00  24.00   0.50    0.12    --  -48.13  38.00 150.00  130
 10  ω    -96.00 -16.00   0.50    0.12    --  -48.13 129.00  12.00  160
 11  ω   -115.00 -34.00   0.50    0.25    -- -104.00 129.00  12.00  162
 12  ω   -103.00 -23.00   0.50    0.12    --  -48.13 142.00-175.00  160
 13  ω   -124.00 -32.00   0.50    0.25    -- -104.00 142.00-175.00  184
 14  ω   -135.00 -96.00   0.50    0.25    -- -104.00 -19.00 -60.00   78
 15  ω   -175.00 -87.00   0.50    0.25    -- -104.00 -64.00-178.39  176
 16  ω   -175.00 -93.00   0.50    0.25    -- -104.00 -38.00   0.00  164
 17  ω   -175.00 -92.00   0.50    0.25    -- -104.00 -51.00  78.80  166
 18  ω   -173.00 -74.00   0.50    0.25    -- -104.00-125.00 -30.00  198
 19  ω   -118.00 -72.00   0.50    0.12    --  -48.13-129.00 -60.00   92
 20  ω   -147.00-122.00   0.50    0.25    -- -104.00-129.00 -60.00   50
 21  ω   -171.00 -63.00   0.50    0.25    -- -104.00-142.00 127.00  216
 22  ω   -119.00 -63.00   0.50    0.12    --  -48.13-142.00 127.00  112
 23  ω     27.00 105.00   0.50    0.12    --   48.13-142.00 127.00  156
 24  ω     33.00 124.00   0.50    0.25    --  104.75-142.00 127.00  182
 25  ω     35.00 115.00   0.50    0.25    --  104.75-129.00 -60.00  160
 26  ω     46.00 106.00   0.50    0.25    --  104.75 -99.00 -60.00  120
 27  ω     39.00 107.00   0.50    0.25    --  104.75-104.00-110.97  136
 28  ω     43.00 107.00   0.50    0.25    --  104.75-108.00-152.79  128
 29  ω     20.00  96.00   0.50    0.12    --   48.13-129.00 -60.00  152
 30  ω     40.00  74.00   0.50    0.25    --  104.75 -99.00 -30.00   68
 31  ω     75.00 101.00   0.50    0.25    --  104.75 -99.00 -30.00   52
 32  ω     35.00 106.00   0.50    0.25    --  104.75 -99.00   0.00  142
 33  ω     43.00  69.00   0.50    0.25    --  104.75 -99.00  30.00   52
 34  ω     61.00 103.00   0.50    0.25    --  104.75 -99.00 120.00   84
 35  ω     39.00  96.00   0.50    0.25    --  104.75 -99.00 150.00  114
 36  ω     40.00  68.00   0.50    0.25    --  104.75 -57.00   0.00   56
 37  ω    -25.00  29.00   0.50    0.12    --   48.13 -19.00 -60.00  108
 38  ω    -25.00  29.00   0.50    0.12    --   48.13 -19.00 -30.00  108
 39  ω     33.00  68.00   0.50    0.25    --  104.75 -57.00-120.00   70
 40  ω     34.00  68.00   0.50    0.25    --  104.75 -57.00-180.00   68
 41  ω     94.00 177.00   0.50    0.25    --  104.75  38.00-180.00  166
 42  ω     67.00 119.00   0.50    0.12    --   48.13 142.00-175.00  104
 43  ω     67.00 171.00   0.50    0.25    --  104.75 142.00-175.00  208
 44  ω     79.00 145.00   0.50    0.25    --  104.75 125.00-120.00  132
 45  ω     76.00 175.00   0.50    0.25    --  104.75 129.00  12.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0850884000
_diffrn_orient_matrix_UB_12      -0.0243854000
_diffrn_orient_matrix_UB_13      0.0914411000
_diffrn_orient_matrix_UB_21      -0.1083648000
_diffrn_orient_matrix_UB_22      0.0113989000
_diffrn_orient_matrix_UB_23      -0.0402648000
_diffrn_orient_matrix_UB_31      0.0154875000
_diffrn_orient_matrix_UB_32      -0.1256958000
_diffrn_orient_matrix_UB_33      -0.0045488000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8556
_reflns_number_total             8843
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00055(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+1.6492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C25(H25), C26(H26), C16(H16), C10(H10), C6(H6), C5(H5), C13(H13),
 C11(H11), C23(H23), C20(H20), C14(H14), C57(H57), C58(H58), C22(H22), C2(H2),
 C60(H60), C40(H40), C3(H3), C61(H61), C19(H19), C50(H50), C46(H46), C44(H44),
 C39(H39), C43(H43), C54(H54), C47(H47), C53(H53), C36(H36), C51(H51), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Br62 Br 0.30909(2) 0.01373(2) 1.20187(2) 0.03305(7) Uani 1 1 d . . . . .
Br41 Br -0.07374(2) 0.15174(2) 0.07826(2) 0.03939(8) Uani 1 1 d . . . . .
Br48 Br 0.73623(2) 0.47924(2) -0.18785(2) 0.04222(8) Uani 1 1 d . . . . .
Br55 Br 1.08667(2) 0.37105(3) 0.87178(2) 0.04746(9) Uani 1 1 d . . . . .
O28 O 0.97723(13) 0.02271(12) 0.62002(10) 0.0304(3) Uani 1 1 d . . . . .
O34 O -0.07702(14) 0.41522(12) 0.41595(11) 0.0329(3) Uani 1 1 d . . . . .
O30 O 0.42913(16) -0.20163(12) 0.83135(10) 0.0357(4) Uani 1 1 d . . . . .
O32 O 0.57672(17) 0.70205(12) 0.18741(11) 0.0385(4) Uani 1 1 d . . . . .
C15 C 0.40159(16) 0.13118(15) 0.60308(12) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.30529(16) 0.25295(15) 0.49083(12) 0.0193(3) Uani 1 1 d . . . . .
C17 C 0.48005(17) -0.03641(15) 0.68117(13) 0.0225(4) Uani 1 1 d . . . . .
H17 H 0.536998 -0.098614 0.681575 0.027 Uiso 1 1 calc R U . . .
C25 C 0.82190(17) 0.13092(16) 0.51431(12) 0.0223(4) Uani 1 1 d . . . . .
H25 H 0.883715 0.082852 0.485846 0.027 Uiso 1 1 calc R U . . .
C26 C 0.72355(17) 0.16776(16) 0.48037(12) 0.0220(4) Uani 1 1 d . . . . .
H26 H 0.720133 0.147359 0.427315 0.026 Uiso 1 1 calc R U . . .
C16 C 0.48476(17) 0.03872(15) 0.60554(12) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.545078 0.027743 0.554467 0.026 Uiso 1 1 calc R U . . .
C10 C 0.51553(18) 0.33537(15) 0.33224(13) 0.0237(4) Uani 1 1 d . . . . .
H10 H 0.480246 0.268645 0.332337 0.028 Uiso 1 1 calc R U . . .
C6 C 0.24724(17) 0.17196(15) 0.46902(12) 0.0212(4) Uani 1 1 d . . . . .
H6 H 0.273849 0.095636 0.480394 0.025 Uiso 1 1 calc R U . . .
C9 C 0.54205(16) 0.35320(15) 0.40766(12) 0.0192(3) Uani 1 1 d . . . . .
C21 C 0.62909(16) 0.23484(15) 0.52364(12) 0.0199(3) Uani 1 1 d . . . . .
C5 C 0.15125(17) 0.20125(15) 0.43099(13) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.115712 0.145714 0.413561 0.026 Uiso 1 1 calc R U . . .
C13 C 0.61439(17) 0.53253(15) 0.33173(13) 0.0235(4) Uani 1 1 d . . . . .
H13 H 0.646850 0.600550 0.332120 0.028 Uiso 1 1 calc R U . . .
C11 C 0.54005(18) 0.41376(15) 0.25734(13) 0.0236(4) Uani 1 1 d . . . . .
H11 H 0.524914 0.398788 0.205802 0.028 Uiso 1 1 calc R U . . .
C23 C 0.73853(17) 0.23540(16) 0.63127(13) 0.0240(4) Uani 1 1 d . . . . .
H23 H 0.745180 0.261120 0.681566 0.029 Uiso 1 1 calc R U . . .
C33 C -0.00098(17) 0.34769(16) 0.38286(13) 0.0236(4) Uani 1 1 d . . . . .
C20 C 0.30913(17) 0.14088(16) 0.67756(13) 0.0239(4) Uani 1 1 d . . . . .
H20 H 0.247835 0.199112 0.675774 0.029 Uiso 1 1 calc R U . . .
C4 C 0.10717(16) 0.31236(15) 0.41844(12) 0.0207(4) Uani 1 1 d . . . . .
C14 C 0.59474(17) 0.45193(15) 0.40529(13) 0.0221(4) Uani 1 1 d . . . . .
H14 H 0.617359 0.463729 0.455060 0.027 Uiso 1 1 calc R U . . .
C57 C 0.36787(17) 0.04083(15) 0.93532(13) 0.0231(4) Uani 1 1 d . . . . .
H57 H 0.383974 0.098227 0.886133 0.028 Uiso 1 1 calc R U . . .
C35 C -0.01419(17) 0.30108(15) 0.30726(13) 0.0229(4) Uani 1 1 d . . . . .
C18 C 0.39234(17) -0.02194(15) 0.75719(12) 0.0218(4) Uani 1 1 d . . . . .
C24 C 0.83015(16) 0.16450(15) 0.59041(12) 0.0218(4) Uani 1 1 d . . . . .
C58 C 0.34879(18) 0.06646(16) 1.01814(13) 0.0249(4) Uani 1 1 d . . . . .
H58 H 0.351577 0.141144 1.026006 0.030 Uiso 1 1 calc R U . . .
C22 C 0.63780(17) 0.26871(16) 0.59914(13) 0.0243(4) Uani 1 1 d . . . . .
H22 H 0.574706 0.314688 0.628725 0.029 Uiso 1 1 calc R U . . .
C2 C 0.25914(17) 0.36371(16) 0.47912(13) 0.0236(4) Uani 1 1 d . . . . .
H2 H 0.296095 0.419712 0.494888 0.028 Uiso 1 1 calc R U . . .
C60 C 0.31829(18) -0.12797(17) 1.08005(13) 0.0262(4) Uani 1 1 d . . . . .
H60 H 0.300205 -0.184849 1.129461 0.031 Uiso 1 1 calc R U . . .
C8 C 0.52064(16) 0.26772(15) 0.48783(12) 0.0198(3) Uani 1 1 d . . . . .
C12 C 0.58658(17) 0.51419(15) 0.25667(13) 0.0221(4) Uani 1 1 d . . . . .
C40 C -0.12942(17) 0.30295(17) 0.29419(13) 0.0255(4) Uani 1 1 d . . . . .
H40 H -0.195971 0.335493 0.332263 0.031 Uiso 1 1 calc R U . . .
C3 C 0.15991(18) 0.39280(16) 0.44471(13) 0.0243(4) Uani 1 1 d . . . . .
H3 H 0.127787 0.467955 0.439034 0.029 Uiso 1 1 calc R U . . .
C7 C 0.41461(16) 0.21983(15) 0.52474(12) 0.0195(3) Uani 1 1 d . . . . .
C29 C 0.39578(18) -0.10456(16) 0.83740(13) 0.0239(4) Uani 1 1 d . . . . .
C61 C 0.33789(18) -0.15240(16) 0.99743(13) 0.0250(4) Uani 1 1 d . . . . .
H61 H 0.333985 -0.227108 0.990056 0.030 Uiso 1 1 calc R U . . .
C27 C 0.92970(17) 0.11466(16) 0.63127(12) 0.0228(4) Uani 1 1 d . . . . .
C19 C 0.30560(17) 0.06645(17) 0.75431(13) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.243816 0.075871 0.804996 0.030 Uiso 1 1 calc R U . . .
C31 C 0.59757(18) 0.60428(16) 0.17892(13) 0.0256(4) Uani 1 1 d . . . . .
C59 C 0.32555(17) -0.01875(17) 1.08939(12) 0.0242(4) Uani 1 1 d . . . . .
C56 C 0.36344(16) -0.06882(15) 0.92427(12) 0.0212(4) Uani 1 1 d . . . . .
C42 C 0.63095(17) 0.57102(15) 0.09080(13) 0.0237(4) Uani 1 1 d . . . . .
C50 C 0.98252(17) 0.12304(17) 0.76954(13) 0.0253(4) Uani 1 1 d . . . . .
H50 H 0.970467 0.045541 0.786162 0.030 Uiso 1 1 calc R U . . .
C46 C 0.74576(18) 0.45512(17) -0.01222(14) 0.0282(4) Uani 1 1 d . . . . .
H46 H 0.802628 0.394786 -0.025855 0.034 Uiso 1 1 calc R U . . .
C44 C 0.61293(19) 0.60858(17) -0.05765(14) 0.0291(4) Uani 1 1 d . . . . .
H44 H 0.578514 0.651237 -0.101546 0.035 Uiso 1 1 calc R U . . .
C39 C -0.14798(18) 0.25828(17) 0.22687(14) 0.0278(4) Uani 1 1 d . . . . .
H39 H -0.226832 0.256205 0.219968 0.033 Uiso 1 1 calc R U . . .
C43 C 0.58273(18) 0.63465(16) 0.02547(14) 0.0265(4) Uani 1 1 d . . . . .
H43 H 0.528273 0.696903 0.038167 0.032 Uiso 1 1 calc R U . . .
C45 C 0.69469(18) 0.51865(17) -0.07525(14) 0.0278(4) Uani 1 1 d . . . . .
C54 C 0.98832(18) 0.29115(17) 0.66396(14) 0.0272(4) Uani 1 1 d . . . . .
H54 H 0.976449 0.329340 0.609841 0.033 Uiso 1 1 calc R U . . .
C47 C 0.71276(18) 0.48077(16) 0.07092(14) 0.0269(4) Uani 1 1 d . . . . .
H47 H 0.745977 0.436680 0.114901 0.032 Uiso 1 1 calc R U . . .
C49 C 0.96655(16) 0.17844(16) 0.68943(13) 0.0231(4) Uani 1 1 d . . . . .
C38 C -0.04873(19) 0.21655(17) 0.16964(13) 0.0277(4) Uani 1 1 d . . . . .
C52 C 1.03841(17) 0.29197(19) 0.79765(15) 0.0298(4) Uani 1 1 d . . . . .
C53 C 1.02726(19) 0.34804(18) 0.71719(15) 0.0309(4) Uani 1 1 d . . . . .
H53 H 1.045923 0.423973 0.698821 0.037 Uiso 1 1 calc R U . . .
C36 C 0.08401(18) 0.25935(18) 0.24788(14) 0.0287(4) Uani 1 1 d . . . . .
H36 H 0.162857 0.258808 0.255490 0.034 Uiso 1 1 calc R U . . .
C51 C 1.01583(18) 0.18026(18) 0.82502(14) 0.0286(4) Uani 1 1 d . . . . .
H51 H 1.023039 0.143581 0.880705 0.034 Uiso 1 1 calc R U . . .
C37 C 0.06699(19) 0.2186(2) 0.17768(14) 0.0321(4) Uani 1 1 d . . . . .
H37 H 0.133814 0.192611 0.135975 0.038 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
Br62 C59 1.893(2) . ?
Br41 C38 1.902(2) . ?
Br48 C45 1.898(2) . ?
Br55 C52 1.895(2) . ?
O28 C27 1.219(2) . ?
O34 C33 1.224(2) . ?
O30 C29 1.221(2) . ?
O32 C31 1.219(3) . ?
C15 C16 1.403(3) . ?
C15 C20 1.397(3) . ?
C15 C7 1.492(2) . ?
C1 C6 1.398(3) . ?
C1 C2 1.398(3) . ?
C1 C7 1.495(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(3) . ?
C17 C18 1.398(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C25 C24 1.399(3) . ?
C26 H26 0.9500 . ?
C26 C21 1.403(3) . ?
C16 H16 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.395(3) . ?
C10 C11 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(3) . ?
C9 C14 1.399(3) . ?
C9 C8 1.489(2) . ?
C21 C22 1.393(3) . ?
C21 C8 1.502(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.395(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C13 C12 1.399(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(3) . ?
C23 C22 1.389(3) . ?
C33 C4 1.501(2) . ?
C33 C35 1.492(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.391(3) . ?
C4 C3 1.394(3) . ?
C14 H14 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.390(3) . ?
C57 C56 1.393(3) . ?
C35 C40 1.399(3) . ?
C35 C36 1.396(3) . ?
C18 C29 1.496(3) . ?
C18 C19 1.394(3) . ?
C24 C27 1.494(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(3) . ?
C22 H22 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(3) . ?
C60 C59 1.385(3) . ?
C8 C7 1.355(3) . ?
C12 C31 1.498(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.380(3) . ?
C3 H3 0.9500 . ?
C29 C56 1.492(3) . ?
C61 H61 0.9500 . ?
C61 C56 1.401(3) . ?
C27 C49 1.495(3) . ?
C19 H19 0.9500 . ?
C31 C42 1.497(3) . ?
C42 C43 1.395(3) . ?
C42 C47 1.399(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.396(3) . ?
C50 C51 1.386(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.385(3) . ?
C46 C47 1.384(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(3) . ?
C44 C45 1.389(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.385(3) . ?
C43 H43 0.9500 . ?
C54 H54 0.9500 . ?
C54 C49 1.393(3) . ?
C54 C53 1.388(3) . ?
C47 H47 0.9500 . ?
C38 C37 1.380(3) . ?
C52 C53 1.386(3) . ?
C52 C51 1.385(3) . ?
C53 H53 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C51 H51 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 C15 C7 121.13(17) . . ?
C20 C15 C16 118.16(17) . . ?
C20 C15 C7 120.64(16) . . ?
C6 C1 C7 119.76(16) . . ?
C2 C1 C6 118.32(16) . . ?
C2 C1 C7 121.92(16) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.65(17) . . ?
C18 C17 H17 119.7 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.06(17) . . ?
C24 C25 H25 120.0 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C21 120.63(17) . . ?
C21 C26 H26 119.7 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.85(17) . . ?
C17 C16 H16 119.6 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.74(17) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.11(16) . . ?
C5 C6 H6 119.4 . . ?
C10 C9 C14 118.28(17) . . ?
C10 C9 C8 121.41(16) . . ?
C14 C9 C8 120.25(16) . . ?
C26 C21 C8 119.23(16) . . ?
C22 C21 C26 119.16(16) . . ?
C22 C21 C8 121.61(16) . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.89(17) . . ?
C4 C5 H5 120.1 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.13(17) . . ?
C12 C13 H13 119.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.69(18) . . ?
C12 C11 H11 119.7 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.70(18) . . ?
O34 C33 C4 119.44(18) . . ?
O34 C33 C35 120.75(17) . . ?
C35 C33 C4 119.82(16) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.89(17) . . ?
C19 C20 H20 119.6 . . ?
C5 C4 C33 122.17(17) . . ?
C3 C4 C5 119.38(17) . . ?
C3 C4 C33 118.32(16) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.05(17) . . ?
C13 C14 H14 119.5 . . ?
C58 C57 H57 119.9 . . ?
C58 C57 C56 120.15(18) . . ?
C56 C57 H57 119.9 . . ?
C40 C35 C33 118.33(18) . . ?
C36 C35 C33 122.61(17) . . ?
C36 C35 C40 119.03(18) . . ?
C17 C18 C29 117.54(17) . . ?
C19 C18 C17 118.90(17) . . ?
C19 C18 C29 123.55(18) . . ?
C25 C24 C27 119.35(16) . . ?
C23 C24 C25 119.18(17) . . ?
C23 C24 C27 121.16(17) . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.10(18) . . ?
C59 C58 H58 120.4 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.16(17) . . ?
C23 C22 H22 119.9 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.76(17) . . ?
C3 C2 H2 119.6 . . ?
C61 C60 H60 120.7 . . ?
C61 C60 C59 118.59(18) . . ?
C59 C60 H60 120.7 . . ?
C9 C8 C21 114.18(15) . . ?
C7 C8 C9 123.88(16) . . ?
C7 C8 C21 121.90(17) . . ?
C13 C12 C31 120.77(17) . . ?
C11 C12 C13 118.97(17) . . ?
C11 C12 C31 120.10(18) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.08(19) . . ?
C39 C40 H40 119.5 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.36(17) . . ?
C2 C3 H3 119.8 . . ?
C15 C7 C1 116.66(15) . . ?
C8 C7 C15 120.76(16) . . ?
C8 C7 C1 122.57(16) . . ?
O30 C29 C18 119.59(18) . . ?
O30 C29 C56 119.60(17) . . ?
C56 C29 C18 120.77(16) . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C56 121.07(18) . . ?
C56 C61 H61 119.5 . . ?
O28 C27 C24 121.11(18) . . ?
O28 C27 C49 120.55(17) . . ?
C24 C27 C49 118.29(16) . . ?
C20 C19 C18 120.29(18) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O32 C31 C12 120.71(19) . . ?
O32 C31 C42 120.91(18) . . ?
C42 C31 C12 118.35(16) . . ?
C58 C59 Br62 119.41(15) . . ?
C60 C59 Br62 118.82(15) . . ?
C60 C59 C58 121.73(18) . . ?
C57 C56 C29 123.09(17) . . ?
C57 C56 C61 119.35(18) . . ?
C61 C56 C29 117.32(17) . . ?
C43 C42 C31 118.99(18) . . ?
C43 C42 C47 118.91(19) . . ?
C47 C42 C31 122.04(18) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C51 C50 C49 120.49(19) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C47 C46 C45 119.06(19) . . ?
C43 C44 H44 120.8 . . ?
C43 C44 C45 118.46(19) . . ?
C45 C44 H44 120.8 . . ?
C40 C39 H39 120.8 . . ?
C40 C39 C38 118.31(18) . . ?
C38 C39 H39 120.8 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.12(18) . . ?
C44 C43 H43 119.4 . . ?
C46 C45 Br48 118.64(16) . . ?
C46 C45 C44 121.8(2) . . ?
C44 C45 Br48 119.58(16) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C49 120.38(19) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.64(18) . . ?
C46 C47 H47 119.7 . . ?
C50 C49 C27 119.27(18) . . ?
C54 C49 C27 121.10(18) . . ?
C54 C49 C50 119.61(19) . . ?
C39 C38 Br41 118.60(15) . . ?
C37 C38 Br41 119.10(16) . . ?
C37 C38 C39 122.29(19) . . ?
C53 C52 Br55 118.71(17) . . ?
C51 C52 Br55 119.33(17) . . ?
C51 C52 C53 122.0(2) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 C54 118.8(2) . . ?
C52 C53 H53 120.6 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.33(18) . . ?
C37 C36 H36 119.8 . . ?
C50 C51 H51 120.7 . . ?
C52 C51 C50 118.69(19) . . ?
C52 C51 H51 120.7 . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?

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
Br41 C38 C37 C36 -175.81(17) . . . . ?
Br55 C52 C53 C54 -178.02(15) . . . . ?
Br55 C52 C51 C50 -178.96(15) . . . . ?
O28 C27 C49 C50 -44.2(3) . . . . ?
O28 C27 C49 C54 134.0(2) . . . . ?
O34 C33 C4 C5 136.8(2) . . . . ?
O34 C33 C4 C3 -39.1(3) . . . . ?
O34 C33 C35 C40 -22.4(3) . . . . ?
O34 C33 C35 C36 155.4(2) . . . . ?
O30 C29 C56 C57 155.5(2) . . . . ?
O30 C29 C56 C61 -18.8(3) . . . . ?
O32 C31 C42 C43 -32.2(3) . . . . ?
O32 C31 C42 C47 145.2(2) . . . . ?
C15 C20 C19 C18 -2.4(3) . . . . ?
C1 C6 C5 C4 -3.6(3) . . . . ?
C1 C2 C3 C4 -2.2(3) . . . . ?
C17 C18 C29 O30 -33.6(3) . . . . ?
C17 C18 C29 C56 144.06(18) . . . . ?
C17 C18 C19 C20 -2.1(3) . . . . ?
C25 C26 C21 C22 3.1(3) . . . . ?
C25 C26 C21 C8 -176.46(17) . . . . ?
C25 C24 C27 O28 -25.4(3) . . . . ?
C25 C24 C27 C49 157.00(18) . . . . ?
C26 C25 C24 C23 -0.1(3) . . . . ?
C26 C25 C24 C27 173.54(17) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?
C26 C21 C8 C9 -73.2(2) . . . . ?
C26 C21 C8 C7 104.7(2) . . . . ?
C16 C15 C20 C19 5.5(3) . . . . ?
C16 C15 C7 C1 130.55(18) . . . . ?
C16 C15 C7 C8 -50.2(3) . . . . ?
C16 C17 C18 C29 -177.80(17) . . . . ?
C16 C17 C18 C19 3.4(3) . . . . ?
C10 C9 C14 C13 3.3(3) . . . . ?
C10 C9 C8 C21 126.02(19) . . . . ?
C10 C9 C8 C7 -51.8(3) . . . . ?
C10 C11 C12 C13 3.4(3) . . . . ?
C10 C11 C12 C31 -171.98(18) . . . . ?
C6 C1 C2 C3 -1.5(3) . . . . ?
C6 C1 C7 C15 -55.8(2) . . . . ?
C6 C1 C7 C8 124.9(2) . . . . ?
C6 C5 C4 C33 -176.11(18) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C9 C10 C11 C12 -2.9(3) . . . . ?
C9 C8 C7 C15 177.41(16) . . . . ?
C9 C8 C7 C1 -3.4(3) . . . . ?
C21 C8 C7 C15 -0.3(3) . . . . ?
C21 C8 C7 C1 178.93(16) . . . . ?
C5 C4 C3 C2 3.1(3) . . . . ?
C13 C12 C31 O32 -33.5(3) . . . . ?
C13 C12 C31 C42 148.35(19) . . . . ?
C11 C10 C9 C14 -0.4(3) . . . . ?
C11 C10 C9 C8 -177.59(17) . . . . ?
C11 C12 C31 O32 141.7(2) . . . . ?
C11 C12 C31 C42 -36.4(3) . . . . ?
C23 C24 C27 O28 148.1(2) . . . . ?
C23 C24 C27 C49 -29.5(3) . . . . ?
C33 C4 C3 C2 179.14(18) . . . . ?
C33 C35 C40 C39 -178.17(18) . . . . ?
C33 C35 C36 C37 -178.89(19) . . . . ?
C20 C15 C16 C17 -4.3(3) . . . . ?
C20 C15 C7 C1 -52.5(2) . . . . ?
C20 C15 C7 C8 126.8(2) . . . . ?
C4 C33 C35 C40 158.12(18) . . . . ?
C4 C33 C35 C36 -24.0(3) . . . . ?
C14 C9 C8 C21 -51.1(2) . . . . ?
C14 C9 C8 C7 131.1(2) . . . . ?
C14 C13 C12 C11 -0.5(3) . . . . ?
C14 C13 C12 C31 174.84(17) . . . . ?
C57 C58 C59 Br62 176.20(14) . . . . ?
C57 C58 C59 C60 -1.5(3) . . . . ?
C35 C33 C4 C5 -43.8(3) . . . . ?
C35 C33 C4 C3 140.36(19) . . . . ?
C35 C40 C39 C38 -3.3(3) . . . . ?
C35 C36 C37 C38 -2.3(3) . . . . ?
C18 C17 C16 C15 -0.1(3) . . . . ?
C18 C29 C56 C57 -22.1(3) . . . . ?
C18 C29 C56 C61 163.59(17) . . . . ?
C24 C25 C26 C21 -2.8(3) . . . . ?
C24 C23 C22 C21 -2.3(3) . . . . ?
C24 C27 C49 C50 133.42(19) . . . . ?
C24 C27 C49 C54 -48.4(3) . . . . ?
C58 C57 C56 C29 -173.26(18) . . . . ?
C58 C57 C56 C61 0.9(3) . . . . ?
C22 C21 C8 C9 107.3(2) . . . . ?
C22 C21 C8 C7 -74.8(2) . . . . ?
C22 C23 C24 C25 2.7(3) . . . . ?
C22 C23 C24 C27 -170.86(18) . . . . ?
C2 C1 C6 C5 4.4(3) . . . . ?
C2 C1 C7 C15 124.88(19) . . . . ?
C2 C1 C7 C8 -54.4(3) . . . . ?
C60 C61 C56 C57 -0.7(3) . . . . ?
C60 C61 C56 C29 173.85(18) . . . . ?
C8 C9 C14 C13 -179.48(17) . . . . ?
C8 C21 C22 C23 179.00(18) . . . . ?
C12 C13 C14 C9 -2.9(3) . . . . ?
C12 C31 C42 C43 145.92(19) . . . . ?
C12 C31 C42 C47 -36.7(3) . . . . ?
C40 C35 C36 C37 -1.1(3) . . . . ?
C40 C39 C38 Br41 178.58(15) . . . . ?
C40 C39 C38 C37 -0.2(3) . . . . ?
C7 C15 C16 C17 172.77(17) . . . . ?
C7 C15 C20 C19 -171.53(18) . . . . ?
C7 C1 C6 C5 -174.88(17) . . . . ?
C7 C1 C2 C3 177.77(18) . . . . ?
C29 C18 C19 C20 179.13(18) . . . . ?
C61 C60 C59 Br62 -175.97(15) . . . . ?
C61 C60 C59 C58 1.7(3) . . . . ?
C19 C18 C29 O30 145.2(2) . . . . ?
C19 C18 C29 C56 -37.2(3) . . . . ?
C31 C42 C43 C44 178.62(19) . . . . ?
C31 C42 C47 C46 -177.16(19) . . . . ?
C59 C60 C61 C56 -0.6(3) . . . . ?
C56 C57 C58 C59 0.1(3) . . . . ?
C39 C38 C37 C36 3.0(3) . . . . ?
C43 C42 C47 C46 0.2(3) . . . . ?
C43 C44 C45 Br48 179.06(15) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C45 C46 C47 C42 -1.4(3) . . . . ?
C45 C44 C43 C42 -1.3(3) . . . . ?
C47 C42 C43 C44 1.2(3) . . . . ?
C47 C46 C45 Br48 -177.73(15) . . . . ?
C47 C46 C45 C44 1.2(3) . . . . ?
C49 C50 C51 C52 -3.0(3) . . . . ?
C49 C54 C53 C52 -3.1(3) . . . . ?
C53 C54 C49 C27 -177.33(18) . . . . ?
C53 C54 C49 C50 0.9(3) . . . . ?
C53 C52 C51 C50 0.8(3) . . . . ?
C36 C35 C40 C39 3.9(3) . . . . ?
C51 C50 C49 C27 -179.55(17) . . . . ?
C51 C50 C49 C54 2.2(3) . . . . ?
C51 C52 C53 C54 2.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.287
_oxdiff_exptl_absorpt_empirical_full_min 0.384
