# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qjl_p4y
_database_code_depnum_ccdc_archive 'CCDC 2466240'
loop_
_audit_author_name
_audit_author_address
'Yuzhen Chen'
;University
China
;
_audit_update_record             
;
2025-06-22 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_audit_creation_date             2024-12-13
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 Br F N O5'
_chemical_formula_sum            'C28 H23 Br F N O5'
_chemical_formula_weight         552.38
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   26.8598(6)
_cell_length_b                   23.9953(6)
_cell_length_c                   9.3747(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6042.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15815
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.7090
_cell_measurement_theta_min      2.4140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            33511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.842
_diffrn_reflns_theta_min         2.469
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00  47.00   1.00    1.50    --  -40.73   0.00  60.00  176
  2  ω     23.00  97.00   1.00    1.50    --   40.73-125.00   0.00   74
  3  ω     31.00 140.00   1.00    5.00    --  107.58 -77.00  60.00  109
  4  ω     35.00 133.00   1.00    5.00    --  107.58 -45.00   0.00   98
  5  ω     31.00 136.00   1.00    5.00    --  107.58 -30.00 133.00  105
  6  ω     94.00 178.00   1.00    5.00    --  107.58 125.00 150.00   84
  7  ω     26.00 160.00   1.00    5.00    --  107.58 -15.00 -60.00  134
  8  ω     34.00 122.00   1.00    5.00    --  107.58-125.00-180.00   88
  9  ω   -113.00 -15.00   1.00    1.50    --  -40.73 -57.00 -30.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0527368000
_diffrn_orient_matrix_UB_12      0.0052657000
_diffrn_orient_matrix_UB_13      0.0605297000
_diffrn_orient_matrix_UB_21      0.0360316000
_diffrn_orient_matrix_UB_22      -0.0559614000
_diffrn_orient_matrix_UB_23      0.0012860000
_diffrn_orient_matrix_UB_31      0.1513669000
_diffrn_orient_matrix_UB_32      0.0114763000
_diffrn_orient_matrix_UB_33      -0.0213807000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                10891
_reflns_number_total             12009
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 4144 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.049(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         12009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.032
_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)+(0.0760P)²+10.6155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C38(H38), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C22(H22A,H22B), C35(H35A,H35B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C20(H20),
 C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34), C52(H52), C53(H53), C54(H54), C55(H55),
 C59(H59), C60(H60), C62(H62), C63(H63)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C51(H51A,H51B,H51C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.41486(3) 0.01471(3) 0.09339(8) 0.04106(19) Uani 1 1 d . . . . .
F1 F 0.63189(17) 0.15737(19) 0.2329(4) 0.0437(10) Uani 1 1 d . . . . .
O1 O 0.6116(2) 0.3750(2) 0.0902(8) 0.0561(14) Uani 1 1 d . . . . .
O2 O 0.6001(2) 0.3096(2) 0.3738(6) 0.0555(15) Uani 1 1 d . . . . .
H2 H 0.623879 0.331872 0.385946 0.083 Uiso 1 1 calc R U . . .
O3 O 0.6512(2) 0.2727(2) 0.2061(7) 0.0511(14) Uani 1 1 d . . . . .
O4 O 0.6502(2) 0.2643(2) -0.0380(6) 0.0447(13) Uani 1 1 d . . . . .
O5 O 0.6372(2) 0.0957(2) -0.0035(6) 0.0491(13) Uani 1 1 d . . . . .
N1 N 0.5357(3) 0.3309(3) 0.1067(9) 0.0542(17) Uani 1 1 d . . . . .
C1 C 0.5845(3) 0.3372(3) 0.1348(9) 0.0478(19) Uani 1 1 d . . . . .
C2 C 0.6005(3) 0.2904(3) 0.2338(9) 0.0474(18) Uani 1 1 d . . . . .
C3 C 0.5595(3) 0.2466(3) 0.2189(9) 0.0440(17) Uani 1 1 d . . . . .
H3 H 0.554580 0.226306 0.311001 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5152(3) 0.2825(4) 0.1858(10) 0.053(2) Uani 1 1 d . . . . .
H4A H 0.490800 0.261975 0.126493 0.063 Uiso 1 1 calc R U . . .
H4B H 0.498533 0.294828 0.274636 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5688(2) 0.2058(3) 0.0980(8) 0.0351(13) Uani 1 1 d . . . . .
H5 H 0.564324 0.226861 0.006762 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6244(3) 0.1846(3) 0.1014(9) 0.0360(14) Uani 1 1 d . . . . .
C7 C 0.6588(3) 0.2348(3) 0.0908(10) 0.0413(15) Uani 1 1 d . . . . .
C8 C 0.7145(3) 0.2186(4) 0.1071(12) 0.058(2) Uani 1 1 d . . . . .
H8A H 0.721161 0.184597 0.052426 0.088 Uiso 1 1 calc R U . . .
H8B H 0.721961 0.212013 0.208027 0.088 Uiso 1 1 calc R U . . .
H8C H 0.735407 0.248940 0.071195 0.088 Uiso 1 1 calc R U . . .
C9 C 0.6358(3) 0.1458(4) -0.0185(9) 0.0439(18) Uani 1 1 d . . . . .
C10 C 0.6460(3) 0.1744(4) -0.1557(8) 0.0431(17) Uani 1 1 d . . . . .
C11 C 0.6496(3) 0.1431(4) -0.2840(9) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.647007 0.103658 -0.281169 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6566(4) 0.1693(5) -0.4102(12) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.658453 0.148611 -0.496442 0.083 Uiso 1 1 calc R U . . .
C13 C 0.6611(3) 0.2285(5) -0.4118(11) 0.066(3) Uani 1 1 d . . . . .
H13 H 0.666223 0.247233 -0.499894 0.080 Uiso 1 1 calc R U . . .
C14 C 0.6583(3) 0.2588(4) -0.2888(9) 0.053(2) Uani 1 1 d . . . . .
H14 H 0.660993 0.298293 -0.291384 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6513(3) 0.2316(3) -0.1604(8) 0.0419(17) Uani 1 1 d . . . . .
C16 C 0.5319(2) 0.1584(3) 0.0965(8) 0.0354(13) Uani 1 1 d . . . . .
C17 C 0.5223(3) 0.1267(3) 0.2163(7) 0.0336(15) Uani 1 1 d . . . . .
H17 H 0.540431 0.134336 0.301019 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4875(3) 0.0846(3) 0.2183(8) 0.0416(17) Uani 1 1 d . . . . .
H18 H 0.480339 0.064500 0.303173 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4634(2) 0.0728(3) 0.0909(8) 0.0339(13) Uani 1 1 d . . . . .
C20 C 0.4719(3) 0.1019(3) -0.0271(7) 0.0399(17) Uani 1 1 d . . . . .
H20 H 0.454349 0.093485 -0.112344 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5067(3) 0.1448(3) -0.0251(7) 0.0371(16) Uani 1 1 d . . . . .
H21 H 0.513069 0.165086 -0.110165 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5073(3) 0.3621(4) 0.0082(10) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.526062 0.395758 -0.020774 0.068 Uiso 1 1 calc R U . . .
H22B H 0.475842 0.374313 0.053638 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4957(3) 0.3270(4) -0.1223(10) 0.057(2) Uani 1 1 d . . . . .
C24 C 0.5324(4) 0.3124(5) -0.2159(11) 0.066(3) Uani 1 1 d . . . . .
H24 H 0.564788 0.327360 -0.202862 0.079 Uiso 1 1 calc R U . . .
C25 C 0.5238(4) 0.2758(5) -0.3315(11) 0.069(3) Uani 1 1 d . . . . .
H25 H 0.550720 0.266198 -0.392513 0.083 Uiso 1 1 calc R U . . .
C26 C 0.4786(5) 0.2544(6) -0.3571(12) 0.083(4) Uani 1 1 d . . . . .
H26 H 0.472375 0.232366 -0.439425 0.100 Uiso 1 1 calc R U . . .
C27 C 0.4413(5) 0.2655(7) -0.2584(15) 0.106(5) Uani 1 1 d . . . . .
H27 H 0.409496 0.248834 -0.270938 0.128 Uiso 1 1 calc R U . . .
C28 C 0.4494(5) 0.3022(7) -0.1357(15) 0.105(5) Uani 1 1 d . . . . .
H28 H 0.423796 0.308747 -0.067736 0.126 Uiso 1 1 calc R U . . .
Br2 Br 0.98637(3) 0.59354(4) -0.59444(8) 0.0460(2) Uani 1 1 d . . . . .
F2 F 0.84745(18) 0.3513(2) -0.7352(5) 0.0524(12) Uani 1 1 d . . . . .
O6 O 0.6587(2) 0.3963(3) -0.5586(8) 0.069(2) Uani 1 1 d . . . . .
O7 O 0.7122(2) 0.3913(3) -0.8572(7) 0.0614(17) Uani 1 1 d . . . . .
H7 H 0.691225 0.365537 -0.864154 0.092 Uiso 1 1 calc R U . . .
O8 O 0.7442(2) 0.3386(3) -0.6815(7) 0.0523(14) Uani 1 1 d . . . . .
O9 O 0.75991(19) 0.3397(3) -0.4406(5) 0.0483(14) Uani 1 1 d . . . . .
O10 O 0.9087(2) 0.3458(3) -0.5124(7) 0.0568(16) Uani 1 1 d . . . . .
N36 N 0.7046(3) 0.4739(3) -0.6064(10) 0.060(2) Uani 1 1 d . . . . .
C29 C 0.7725(4) 0.5195(6) -0.1337(15) 0.090(4) Uani 1 1 d . . . . .
H29 H 0.793549 0.520276 -0.052223 0.108 Uiso 1 1 calc R U . . .
C30 C 0.7401(6) 0.4779(6) -0.1550(15) 0.090(4) Uani 1 1 d . . . . .
H30 H 0.738744 0.449121 -0.085506 0.108 Uiso 1 1 calc R U . . .
C31 C 0.7092(5) 0.4740(5) -0.2688(13) 0.077(3) Uani 1 1 d . . . . .
H31 H 0.687297 0.443198 -0.279083 0.092 Uiso 1 1 calc R U . . .
C32 C 0.7105(3) 0.5172(5) -0.3722(12) 0.071(3) Uani 1 1 d . . . . .
C33 C 0.7439(4) 0.5604(5) -0.3532(12) 0.076(3) Uani 1 1 d . . . . .
H33 H 0.746000 0.589308 -0.422160 0.091 Uiso 1 1 calc R U . . .
C34 C 0.7741(5) 0.5616(5) -0.2355(13) 0.079(3) Uani 1 1 d . . . . .
H34 H 0.796637 0.591759 -0.223176 0.095 Uiso 1 1 calc R U . . .
C35 C 0.6797(3) 0.5114(4) -0.5039(12) 0.063(2) Uani 1 1 d . . . . .
H35A H 0.646571 0.496117 -0.478825 0.076 Uiso 1 1 calc R U . . .
H35B H 0.674742 0.548469 -0.547978 0.076 Uiso 1 1 calc R U . . .
C37 C 0.7470(3) 0.4908(5) -0.6958(11) 0.066(3) Uani 1 1 d . . . . .
H37A H 0.768568 0.518012 -0.645984 0.080 Uiso 1 1 calc R U . . .
H37B H 0.735746 0.506916 -0.787523 0.080 Uiso 1 1 calc R U . . .
C38 C 0.7737(3) 0.4349(4) -0.7180(9) 0.0489(19) Uani 1 1 d . . . . .
H38 H 0.790464 0.434612 -0.813231 0.059 Uiso 1 1 calc R U . . .
C39 C 0.8119(3) 0.4244(3) -0.6017(9) 0.0446(18) Uani 1 1 d . . . . .
H39 H 0.793824 0.430807 -0.509900 0.054 Uiso 1 1 calc R U . . .
C40 C 0.8268(3) 0.3638(3) -0.5995(10) 0.0443(17) Uani 1 1 d . . . . .
C41 C 0.8652(3) 0.3495(4) -0.4865(8) 0.049(2) Uani 1 1 d . . . . .
C42 C 0.8434(3) 0.3418(4) -0.3465(10) 0.054(2) Uani 1 1 d . . . . .
C43 C 0.7912(3) 0.3393(4) -0.3275(8) 0.048(2) Uani 1 1 d . . . . .
C45 C 0.7808(3) 0.3274(4) -0.5796(9) 0.0470(18) Uani 1 1 d . . . . .
C47 C 0.7311(3) 0.3928(4) -0.7173(9) 0.050(2) Uani 1 1 d . . . . .
C48 C 0.6930(3) 0.4193(4) -0.6177(10) 0.052(2) Uani 1 1 d . . . . .
C51 C 0.7920(3) 0.2651(4) -0.5911(13) 0.064(3) Uani 1 1 d . . . . .
H51A H 0.763001 0.243725 -0.558923 0.096 Uiso 1 1 calc R U . . .
H51B H 0.820760 0.255962 -0.531101 0.096 Uiso 1 1 calc R U . . .
H51C H 0.799439 0.255630 -0.690503 0.096 Uiso 1 1 calc R U . . .
C52 C 0.7705(3) 0.3342(4) -0.1893(9) 0.058(2) Uani 1 1 d . . . . .
H52 H 0.735450 0.332480 -0.176795 0.069 Uiso 1 1 calc R U . . .
C53 C 0.8021(4) 0.3317(5) -0.0718(11) 0.069(3) Uani 1 1 d . . . . .
H53 H 0.788697 0.328920 0.021691 0.083 Uiso 1 1 calc R U . . .
C54 C 0.8529(4) 0.3331(4) -0.0915(12) 0.068(3) Uani 1 1 d . . . . .
H54 H 0.874130 0.331562 -0.010470 0.082 Uiso 1 1 calc R U . . .
C55 C 0.8739(3) 0.3368(4) -0.2245(10) 0.060(2) Uani 1 1 d . . . . .
H55 H 0.909042 0.335955 -0.234682 0.072 Uiso 1 1 calc R U . . .
C58 C 0.8556(3) 0.4653(3) -0.6003(8) 0.0385(14) Uani 1 1 d . . . . .
C59 C 0.8684(3) 0.4929(4) -0.4735(8) 0.049(2) Uani 1 1 d . . . . .
H59 H 0.850078 0.485639 -0.388770 0.059 Uiso 1 1 calc R U . . .
C60 C 0.9074(3) 0.5308(4) -0.4705(9) 0.056(2) Uani 1 1 d . . . . .
H60 H 0.915926 0.549670 -0.384822 0.067 Uiso 1 1 calc R U . . .
C61 C 0.9334(3) 0.5403(3) -0.5930(8) 0.0386(14) Uani 1 1 d . . . . .
C62 C 0.9216(3) 0.5139(4) -0.7195(9) 0.0482(19) Uani 1 1 d . . . . .
H62 H 0.939757 0.521847 -0.804032 0.058 Uiso 1 1 calc R U . . .
C63 C 0.8829(3) 0.4755(4) -0.7213(8) 0.0425(18) Uani 1 1 d . . . . .
H63 H 0.875298 0.456200 -0.807051 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C19 1.908(6) . ?
F1 C6 1.410(8) . ?
O1 C1 1.237(10) . ?
O2 H2 0.8400 . ?
O2 C2 1.390(10) . ?
O3 C2 1.449(11) . ?
O3 C7 1.428(10) . ?
O4 C7 1.419(10) . ?
O4 C15 1.390(10) . ?
O5 C9 1.210(10) . ?
N1 C1 1.346(10) . ?
N1 C4 1.484(11) . ?
N1 C22 1.412(11) . ?
C1 C2 1.518(12) . ?
C2 C3 1.529(10) . ?
C3 H3 1.0000 . ?
C3 C4 1.503(12) . ?
C3 C5 1.518(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5 1.0000 . ?
C5 C6 1.578(9) . ?
C5 C16 1.509(9) . ?
C6 C7 1.521(9) . ?
C6 C9 1.492(12) . ?
C7 C8 1.553(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.483(10) . ?
C10 C11 1.422(12) . ?
C10 C15 1.379(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.353(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.426(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(10) . ?
C16 C17 1.380(10) . ?
C16 C21 1.366(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(11) . ?
C19 C20 1.329(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(11) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.518(13) . ?
C23 C24 1.364(14) . ?
C23 C28 1.385(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.414(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.339(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.465(19) . ?
C28 H28 0.9500 . ?
Br2 C61 1.914(7) . ?
F2 C40 1.420(9) . ?
O6 C48 1.207(11) . ?
O7 H7 0.8400 . ?
O7 C47 1.407(10) . ?
O8 C45 1.397(10) . ?
O8 C47 1.389(11) . ?
O9 C43 1.353(10) . ?
O9 C45 1.449(9) . ?
O10 C41 1.196(10) . ?
N36 C35 1.477(12) . ?
N36 C37 1.470(13) . ?
N36 C48 1.352(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.340(18) . ?
C29 C34 1.389(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.355(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.419(17) . ?
C32 C33 1.384(14) . ?
C32 C35 1.492(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(16) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.536(15) . ?
C38 H38 1.0000 . ?
C38 C39 1.517(11) . ?
C38 C47 1.525(12) . ?
C39 H39 1.0000 . ?
C39 C40 1.508(11) . ?
C39 C58 1.530(9) . ?
C40 C41 1.519(12) . ?
C40 C45 1.524(10) . ?
C41 C42 1.450(11) . ?
C42 C43 1.414(11) . ?
C42 C55 1.411(13) . ?
C43 C52 1.415(11) . ?
C45 C51 1.530(12) . ?
C47 C48 1.524(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.392(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.370(14) . ?
C55 H55 0.9500 . ?
C58 C59 1.404(10) . ?
C58 C63 1.374(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.362(11) . ?
C61 C62 1.381(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.388(11) . ?
C63 H63 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
C2 O2 H2 109.5 . . ?
C7 O3 C2 117.1(6) . . ?
C15 O4 C7 114.6(6) . . ?
C1 N1 C4 110.5(7) . . ?
C1 N1 C22 126.6(8) . . ?
C22 N1 C4 122.7(7) . . ?
O1 C1 N1 126.0(8) . . ?
O1 C1 C2 125.7(7) . . ?
N1 C1 C2 108.3(7) . . ?
O2 C2 O3 105.8(6) . . ?
O2 C2 C1 109.3(7) . . ?
O2 C2 C3 107.9(7) . . ?
O3 C2 C1 111.9(7) . . ?
O3 C2 C3 117.3(7) . . ?
C1 C2 C3 104.4(6) . . ?
C2 C3 H3 110.6 . . ?
C4 C3 C2 101.3(6) . . ?
C4 C3 H3 110.6 . . ?
C4 C3 C5 110.2(7) . . ?
C5 C3 C2 113.2(7) . . ?
C5 C3 H3 110.6 . . ?
N1 C4 C3 104.9(7) . . ?
N1 C4 H4A 110.8 . . ?
N1 C4 H4B 110.8 . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.8 . . ?
C3 C5 H5 107.1 . . ?
C3 C5 C6 110.4(6) . . ?
C6 C5 H5 107.1 . . ?
C16 C5 C3 112.7(6) . . ?
C16 C5 H5 107.1 . . ?
C16 C5 C6 112.1(5) . . ?
F1 C6 C5 107.6(6) . . ?
F1 C6 C7 109.7(6) . . ?
F1 C6 C9 109.9(6) . . ?
C7 C6 C5 108.5(5) . . ?
C9 C6 C5 112.4(6) . . ?
C9 C6 C7 108.6(7) . . ?
O3 C7 C6 111.7(7) . . ?
O3 C7 C8 102.8(7) . . ?
O4 C7 O3 107.6(6) . . ?
O4 C7 C6 110.6(6) . . ?
O4 C7 C8 111.4(7) . . ?
C6 C7 C8 112.4(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 C6 122.6(7) . . ?
O5 C9 C10 123.8(8) . . ?
C10 C9 C6 113.7(7) . . ?
C11 C10 C9 120.1(8) . . ?
C15 C10 C9 120.5(8) . . ?
C15 C10 C11 119.4(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(9) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(10) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(9) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(9) . . ?
C15 C14 H14 120.3 . . ?
C10 C15 O4 122.2(7) . . ?
C10 C15 C14 120.8(9) . . ?
C14 C15 O4 117.0(7) . . ?
C17 C16 C5 122.1(7) . . ?
C21 C16 C5 120.9(7) . . ?
C21 C16 C17 117.0(6) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 C16 122.9(7) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 H18 121.5 . . ?
C17 C18 C19 117.0(6) . . ?
C19 C18 H18 121.5 . . ?
C18 C19 Br1 117.2(5) . . ?
C20 C19 Br1 120.8(6) . . ?
C20 C19 C18 121.9(6) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C20 121.4(6) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
N1 C22 H22A 109.6 . . ?
N1 C22 H22B 109.6 . . ?
N1 C22 C23 110.1(8) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C24 C23 C22 120.8(9) . . ?
C24 C23 C28 118.7(11) . . ?
C28 C23 C22 119.7(10) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.3(10) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(11) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 121.3 . . ?
C25 C26 C27 117.4(11) . . ?
C27 C26 H26 121.3 . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122.1(11) . . ?
C28 C27 H27 119.0 . . ?
C23 C28 C27 117.6(13) . . ?
C23 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C47 O7 H7 109.5 . . ?
C47 O8 C45 121.5(6) . . ?
C43 O9 C45 117.6(6) . . ?
C37 N36 C35 123.6(8) . . ?
C48 N36 C35 122.5(8) . . ?
C48 N36 C37 113.7(8) . . ?
C30 C29 H29 121.3 . . ?
C30 C29 C34 117.4(12) . . ?
C34 C29 H29 121.3 . . ?
C29 C30 H30 117.7 . . ?
C29 C30 C31 124.5(14) . . ?
C31 C30 H30 117.7 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.2(11) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 C35 118.9(9) . . ?
C33 C32 C31 118.3(10) . . ?
C33 C32 C35 122.4(12) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(12) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.3(11) . . ?
C33 C34 H34 119.4 . . ?
N36 C35 C32 110.1(8) . . ?
N36 C35 H35A 109.6 . . ?
N36 C35 H35B 109.6 . . ?
C32 C35 H35A 109.6 . . ?
C32 C35 H35B 109.6 . . ?
H35A C35 H35B 108.2 . . ?
N36 C37 H37A 111.5 . . ?
N36 C37 H37B 111.5 . . ?
N36 C37 C38 101.4(9) . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 H37A 111.5 . . ?
C38 C37 H37B 111.5 . . ?
C37 C38 H38 109.7 . . ?
C39 C38 C37 111.3(7) . . ?
C39 C38 H38 109.7 . . ?
C39 C38 C47 113.2(7) . . ?
C47 C38 C37 103.1(7) . . ?
C47 C38 H38 109.7 . . ?
C38 C39 H39 105.4 . . ?
C38 C39 C58 114.7(7) . . ?
C40 C39 C38 110.5(6) . . ?
C40 C39 H39 105.4 . . ?
C40 C39 C58 114.5(6) . . ?
C58 C39 H39 105.4 . . ?
F2 C40 C39 107.2(7) . . ?
F2 C40 C41 108.1(6) . . ?
F2 C40 C45 107.8(6) . . ?
C39 C40 C41 114.1(6) . . ?
C39 C40 C45 109.8(6) . . ?
C41 C40 C45 109.7(8) . . ?
O10 C41 C40 122.6(8) . . ?
O10 C41 C42 124.7(9) . . ?
C42 C41 C40 112.7(7) . . ?
C43 C42 C41 121.4(8) . . ?
C55 C42 C41 120.7(8) . . ?
C55 C42 C43 118.0(8) . . ?
O9 C43 C42 121.1(7) . . ?
O9 C43 C52 118.3(7) . . ?
C42 C43 C52 120.5(8) . . ?
O8 C45 O9 107.7(6) . . ?
O8 C45 C40 112.2(7) . . ?
O8 C45 C51 106.1(7) . . ?
O9 C45 C40 107.9(6) . . ?
O9 C45 C51 109.8(8) . . ?
C40 C45 C51 113.1(6) . . ?
O7 C47 C38 106.5(7) . . ?
O7 C47 C48 109.8(7) . . ?
O8 C47 O7 107.0(7) . . ?
O8 C47 C38 115.6(7) . . ?
O8 C47 C48 114.3(8) . . ?
C48 C47 C38 103.4(7) . . ?
O6 C48 N36 125.7(8) . . ?
O6 C48 C47 127.1(8) . . ?
N36 C48 C47 107.2(8) . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C43 C52 H52 120.4 . . ?
C53 C52 C43 119.3(8) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(9) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 122.0(10) . . ?
C55 C54 H54 119.0 . . ?
C42 C55 H55 119.8 . . ?
C54 C55 C42 120.3(9) . . ?
C54 C55 H55 119.8 . . ?
C59 C58 C39 119.9(7) . . ?
C63 C58 C39 121.2(7) . . ?
C63 C58 C59 118.9(6) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.7(7) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.7 . . ?
C61 C60 C59 118.6(7) . . ?
C61 C60 H60 120.7 . . ?
C60 C61 Br2 119.9(6) . . ?
C60 C61 C62 122.1(6) . . ?
C62 C61 Br2 118.0(6) . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 119.1(7) . . ?
C63 C62 H62 120.5 . . ?
C58 C63 C62 120.6(7) . . ?
C58 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C19 C20 C21 178.6(6) . . . . ?
F1 C6 C7 O3 -57.5(8) . . . . ?
F1 C6 C7 O4 -177.3(6) . . . . ?
F1 C6 C7 C8 57.4(9) . . . . ?
F1 C6 C9 O5 18.9(10) . . . . ?
F1 C6 C9 C10 -160.1(6) . . . . ?
O1 C1 C2 O2 81.5(11) . . . . ?
O1 C1 C2 O3 -35.4(12) . . . . ?
O1 C1 C2 C3 -163.2(8) . . . . ?
O2 C2 C3 C4 86.3(8) . . . . ?
O2 C2 C3 C5 -155.8(7) . . . . ?
O3 C2 C3 C4 -154.4(7) . . . . ?
O3 C2 C3 C5 -36.5(10) . . . . ?
O5 C9 C10 C11 11.1(12) . . . . ?
O5 C9 C10 C15 -169.9(7) . . . . ?
N1 C1 C2 O2 -97.1(8) . . . . ?
N1 C1 C2 O3 146.0(7) . . . . ?
N1 C1 C2 C3 18.2(9) . . . . ?
N1 C22 C23 C24 -69.6(12) . . . . ?
N1 C22 C23 C28 100.4(12) . . . . ?
C1 N1 C4 C3 -21.9(10) . . . . ?
C1 N1 C22 C23 106.5(10) . . . . ?
C1 C2 C3 C4 -30.0(8) . . . . ?
C1 C2 C3 C5 87.9(8) . . . . ?
C2 O3 C7 O4 70.4(8) . . . . ?
C2 O3 C7 C6 -51.1(9) . . . . ?
C2 O3 C7 C8 -171.8(6) . . . . ?
C2 C3 C4 N1 31.2(8) . . . . ?
C2 C3 C5 C6 46.1(8) . . . . ?
C2 C3 C5 C16 172.3(6) . . . . ?
C3 C5 C6 F1 60.8(7) . . . . ?
C3 C5 C6 C7 -57.9(8) . . . . ?
C3 C5 C6 C9 -178.1(6) . . . . ?
C3 C5 C16 C17 -51.3(9) . . . . ?
C3 C5 C16 C21 129.0(8) . . . . ?
C4 N1 C1 O1 -176.6(9) . . . . ?
C4 N1 C1 C2 2.0(10) . . . . ?
C4 N1 C22 C23 -68.2(11) . . . . ?
C4 C3 C5 C6 158.7(6) . . . . ?
C4 C3 C5 C16 -75.1(8) . . . . ?
C5 C3 C4 N1 -88.8(8) . . . . ?
C5 C6 C7 O3 59.9(8) . . . . ?
C5 C6 C7 O4 -60.0(8) . . . . ?
C5 C6 C7 C8 174.8(7) . . . . ?
C5 C6 C9 O5 -100.9(8) . . . . ?
C5 C6 C9 C10 80.1(7) . . . . ?
C5 C16 C17 C18 177.6(7) . . . . ?
C5 C16 C21 C20 -178.6(7) . . . . ?
C6 C5 C16 C17 74.0(9) . . . . ?
C6 C5 C16 C21 -105.8(8) . . . . ?
C6 C9 C10 C11 -169.9(7) . . . . ?
C6 C9 C10 C15 9.1(10) . . . . ?
C7 O3 C2 O2 159.4(6) . . . . ?
C7 O3 C2 C1 -81.6(8) . . . . ?
C7 O3 C2 C3 39.0(10) . . . . ?
C7 O4 C15 C10 18.8(10) . . . . ?
C7 O4 C15 C14 -161.1(7) . . . . ?
C7 C6 C9 O5 139.0(8) . . . . ?
C7 C6 C9 C10 -40.0(8) . . . . ?
C9 C6 C7 O3 -177.6(6) . . . . ?
C9 C6 C7 O4 62.5(8) . . . . ?
C9 C6 C7 C8 -62.7(9) . . . . ?
C9 C10 C11 C12 177.0(8) . . . . ?
C9 C10 C15 O4 3.6(11) . . . . ?
C9 C10 C15 C14 -176.6(7) . . . . ?
C10 C11 C12 C13 1.0(13) . . . . ?
C11 C10 C15 O4 -177.4(7) . . . . ?
C11 C10 C15 C14 2.4(12) . . . . ?
C11 C12 C13 C14 -0.3(14) . . . . ?
C12 C13 C14 C15 0.6(13) . . . . ?
C13 C14 C15 O4 178.1(7) . . . . ?
C13 C14 C15 C10 -1.7(12) . . . . ?
C15 O4 C7 O3 -174.0(6) . . . . ?
C15 O4 C7 C6 -51.8(8) . . . . ?
C15 O4 C7 C8 74.0(8) . . . . ?
C15 C10 C11 C12 -2.0(12) . . . . ?
C16 C5 C6 F1 -65.8(8) . . . . ?
C16 C5 C6 C7 175.5(7) . . . . ?
C16 C5 C6 C9 55.4(8) . . . . ?
C16 C17 C18 C19 3.0(12) . . . . ?
C17 C16 C21 C20 1.6(11) . . . . ?
C17 C18 C19 Br1 -179.6(6) . . . . ?
C17 C18 C19 C20 -2.4(12) . . . . ?
C18 C19 C20 C21 1.4(12) . . . . ?
C19 C20 C21 C16 -1.0(12) . . . . ?
C21 C16 C17 C18 -2.7(12) . . . . ?
C22 N1 C1 O1 8.2(16) . . . . ?
C22 N1 C1 C2 -173.2(8) . . . . ?
C22 N1 C4 C3 153.6(8) . . . . ?
C22 C23 C24 C25 174.4(10) . . . . ?
C22 C23 C28 C27 -175.7(12) . . . . ?
C23 C24 C25 C26 1.5(18) . . . . ?
C24 C23 C28 C27 -6(2) . . . . ?
C24 C25 C26 C27 -5(2) . . . . ?
C25 C26 C27 C28 4(2) . . . . ?
C26 C27 C28 C23 2(3) . . . . ?
C28 C23 C24 C25 4.3(17) . . . . ?
Br2 C61 C62 C63 -179.3(7) . . . . ?
F2 C40 C41 O10 21.1(11) . . . . ?
F2 C40 C41 C42 -159.7(7) . . . . ?
F2 C40 C45 O8 -62.2(8) . . . . ?
F2 C40 C45 O9 179.4(6) . . . . ?
F2 C40 C45 C51 57.8(10) . . . . ?
O7 C47 C48 O6 85.2(12) . . . . ?
O7 C47 C48 N36 -95.2(9) . . . . ?
O8 C47 C48 O6 -35.0(13) . . . . ?
O8 C47 C48 N36 144.6(7) . . . . ?
O9 C43 C52 C53 177.7(9) . . . . ?
O10 C41 C42 C43 -171.2(9) . . . . ?
O10 C41 C42 C55 9.0(15) . . . . ?
N36 C37 C38 C39 -89.7(8) . . . . ?
N36 C37 C38 C47 31.9(8) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C30 C29 C34 C33 0(2) . . . . ?
C30 C31 C32 C33 1.4(17) . . . . ?
C30 C31 C32 C35 175.2(10) . . . . ?
C31 C32 C33 C34 -1.4(17) . . . . ?
C31 C32 C35 N36 -79.1(12) . . . . ?
C32 C33 C34 C29 1(2) . . . . ?
C33 C32 C35 N36 94.4(12) . . . . ?
C34 C29 C30 C31 0(2) . . . . ?
C35 N36 C37 C38 152.3(8) . . . . ?
C35 N36 C48 O6 7.9(15) . . . . ?
C35 N36 C48 C47 -171.8(8) . . . . ?
C35 C32 C33 C34 -174.9(11) . . . . ?
C37 N36 C35 C32 -77.2(13) . . . . ?
C37 N36 C48 O6 -177.3(9) . . . . ?
C37 N36 C48 C47 3.0(11) . . . . ?
C37 C38 C39 C40 163.6(7) . . . . ?
C37 C38 C39 C58 -65.2(9) . . . . ?
C37 C38 C47 O7 84.8(8) . . . . ?
C37 C38 C47 O8 -156.6(7) . . . . ?
C37 C38 C47 C48 -30.9(9) . . . . ?
C38 C39 C40 F2 60.0(7) . . . . ?
C38 C39 C40 C41 179.7(7) . . . . ?
C38 C39 C40 C45 -56.8(9) . . . . ?
C38 C39 C58 C59 128.2(8) . . . . ?
C38 C39 C58 C63 -52.0(10) . . . . ?
C38 C47 C48 O6 -161.6(9) . . . . ?
C38 C47 C48 N36 18.1(10) . . . . ?
C39 C38 C47 O7 -154.8(7) . . . . ?
C39 C38 C47 O8 -36.1(10) . . . . ?
C39 C38 C47 C48 89.5(8) . . . . ?
C39 C40 C41 O10 -98.1(10) . . . . ?
C39 C40 C41 C42 81.2(9) . . . . ?
C39 C40 C45 O8 54.3(9) . . . . ?
C39 C40 C45 O9 -64.2(9) . . . . ?
C39 C40 C45 C51 174.2(8) . . . . ?
C39 C58 C59 C60 -179.1(9) . . . . ?
C39 C58 C63 C62 178.2(8) . . . . ?
C40 C39 C58 C59 -102.6(9) . . . . ?
C40 C39 C58 C63 77.2(10) . . . . ?
C40 C41 C42 C43 9.5(12) . . . . ?
C40 C41 C42 C55 -170.3(8) . . . . ?
C41 C40 C45 O8 -179.6(6) . . . . ?
C41 C40 C45 O9 61.9(8) . . . . ?
C41 C40 C45 C51 -59.7(9) . . . . ?
C41 C42 C43 O9 5.1(14) . . . . ?
C41 C42 C43 C52 -177.3(9) . . . . ?
C41 C42 C55 C54 175.8(10) . . . . ?
C42 C43 C52 C53 0.0(15) . . . . ?
C43 O9 C45 O8 -171.0(7) . . . . ?
C43 O9 C45 C40 -49.7(10) . . . . ?
C43 O9 C45 C51 73.9(9) . . . . ?
C43 C42 C55 C54 -4.0(15) . . . . ?
C43 C52 C53 C54 -1.2(16) . . . . ?
C45 O8 C47 O7 154.1(6) . . . . ?
C45 O8 C47 C38 35.8(10) . . . . ?
C45 O8 C47 C48 -84.1(9) . . . . ?
C45 O9 C43 C42 16.6(12) . . . . ?
C45 O9 C43 C52 -161.1(8) . . . . ?
C45 C40 C41 O10 138.3(9) . . . . ?
C45 C40 C41 C42 -42.4(9) . . . . ?
C47 O8 C45 O9 73.6(9) . . . . ?
C47 O8 C45 C40 -45.0(9) . . . . ?
C47 O8 C45 C51 -168.9(7) . . . . ?
C47 C38 C39 C40 48.0(9) . . . . ?
C47 C38 C39 C58 179.2(6) . . . . ?
C48 N36 C35 C32 97.1(11) . . . . ?
C48 N36 C37 C38 -22.5(10) . . . . ?
C52 C53 C54 C55 -0.3(17) . . . . ?
C53 C54 C55 C42 3.0(17) . . . . ?
C55 C42 C43 O9 -175.1(9) . . . . ?
C55 C42 C43 C52 2.5(14) . . . . ?
C58 C39 C40 F2 -71.3(8) . . . . ?
C58 C39 C40 C41 48.3(10) . . . . ?
C58 C39 C40 C45 171.9(7) . . . . ?
C58 C59 C60 C61 -0.5(15) . . . . ?
C59 C58 C63 C62 -2.0(13) . . . . ?
C59 C60 C61 Br2 178.4(7) . . . . ?
C59 C60 C61 C62 0.7(15) . . . . ?
C60 C61 C62 C63 -1.5(14) . . . . ?
C61 C62 C63 C58 2.1(13) . . . . ?
C63 C58 C59 C60 1.1(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.013 800.8 228.2 ?
2 0.500 0.500 -0.948 800.8 228.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2024-12-13
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.527
