# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_cu_1031_3_0m
_database_code_depnum_ccdc_archive 'CCDC 1974974'
loop_
_audit_author_name
_audit_author_address
'Tian Xu'
;guangzhou medical university
China
;
_audit_update_record             
;
2020-01-01 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H26 Br N O5), C6 H14'
_chemical_formula_sum            'C68 H66 Br2 N2 O10'
_chemical_formula_weight         1231.04
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1246(4)
_cell_length_b                   10.7766(4)
_cell_length_c                   14.6208(5)
_cell_angle_alpha                92.396(2)
_cell_angle_beta                 96.373(2)
_cell_angle_gamma                104.996(2)
_cell_volume                     1527.27(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9668
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.76
_cell_measurement_theta_min      4.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1182 before and 0.0602 after correction. The Ratio of minimum to maximum transmission is 0.1239. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19940
_diffrn_reflns_point_group_measured_fraction_full 0.645
_diffrn_reflns_point_group_measured_fraction_max 0.636
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.115
_diffrn_reflns_theta_min         4.259
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.295
_reflns_Friedel_fraction_full    0.307
_reflns_Friedel_fraction_max     0.289
_reflns_number_gt                7244
_reflns_number_total             7654
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 1515 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         7654
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.125
_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)+(0.0947P)²+0.3915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C38(H38), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), N2(H2A),
 C33(H33), C34(H34), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49),
  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 1.34196(6) 1.22348(6) -0.37551(4) 0.0653(2) Uani 1 1 d . . . . .
O1 O 1.1370(5) 1.1661(4) 0.0536(3) 0.0536(10) Uani 1 1 d . . . . .
O2 O 1.1609(4) 1.0488(4) 0.1719(3) 0.0541(9) Uani 1 1 d . . . . .
O3 O 0.9890(4) 1.2740(4) -0.0158(3) 0.0542(9) Uani 1 1 d . . . . .
O4 O 0.8862(5) 0.7265(4) 0.2984(3) 0.0614(11) Uani 1 1 d . . . . .
O5 O 0.8559(7) 0.5670(5) 0.1858(4) 0.0737(15) Uani 1 1 d . . . . .
N1 N 0.9820(6) 0.7697(5) 0.1714(3) 0.0520(11) Uani 1 1 d . . . . .
H1 H 1.011467 0.847592 0.199246 0.062 Uiso 1 1 calc R . . . .
C1 C 1.2508(8) 1.2042(7) -0.2685(5) 0.0570(15) Uani 1 1 d . . . . .
C2 C 1.3125(8) 1.1673(8) -0.1897(5) 0.0626(17) Uani 1 1 d . . . . .
H2 H 1.399745 1.149619 -0.189166 0.075 Uiso 1 1 calc R . . . .
C3 C 1.2472(8) 1.1558(8) -0.1115(5) 0.0615(17) Uani 1 1 d . . . . .
H3 H 1.289921 1.130586 -0.056782 0.074 Uiso 1 1 calc R . . . .
C4 C 1.1189(6) 1.1811(5) -0.1121(4) 0.0494(12) Uani 1 1 d . . . . .
C5 C 1.0424(6) 1.1667(6) -0.0280(4) 0.0499(12) Uani 1 1 d . . . . .
C6 C 1.0992(6) 1.0611(6) 0.1006(4) 0.0484(12) Uani 1 1 d . . . . .
C7 C 0.9757(6) 0.9642(5) 0.0482(4) 0.0460(11) Uani 1 1 d . . . . .
H7 H 0.903899 0.938856 0.090636 0.055 Uiso 1 1 calc R . . . .
C8 C 0.9221(6) 1.0417(5) -0.0276(4) 0.0466(11) Uani 1 1 d . . . . .
H8 H 0.894230 0.992265 -0.089179 0.056 Uiso 1 1 calc R . . . .
C9 C 0.8116(6) 1.0989(6) 0.0036(4) 0.0468(11) Uani 1 1 d . . . . .
C10 C 0.8589(6) 1.2302(6) 0.0101(4) 0.0485(12) Uani 1 1 d . . . . .
C11 C 0.7842(7) 1.3125(6) 0.0401(4) 0.0543(13) Uani 1 1 d . . . . .
H11 H 0.820582 1.403442 0.043720 0.065 Uiso 1 1 calc R . . . .
C12 C 0.6564(7) 1.2572(6) 0.0640(4) 0.0528(12) Uani 1 1 d . . . . .
H12 H 0.603648 1.310765 0.085784 0.063 Uiso 1 1 calc R . . . .
C13 C 0.6005(7) 1.1202(6) 0.0569(5) 0.0530(14) Uani 1 1 d . . . . .
C14 C 0.6790(7) 1.0387(6) 0.0254(4) 0.0478(12) Uani 1 1 d . . . . .
C15 C 0.6195(6) 0.9037(6) 0.0150(5) 0.0550(13) Uani 1 1 d . . . . .
H15 H 0.669814 0.848562 -0.007963 0.066 Uiso 1 1 calc R . . . .
C16 C 0.4901(7) 0.8522(6) 0.0378(5) 0.0607(15) Uani 1 1 d . . . . .
H16 H 0.451360 0.761571 0.030815 0.073 Uiso 1 1 calc R . . . .
C17 C 0.4136(7) 0.9329(7) 0.0716(5) 0.0606(15) Uani 1 1 d . . . . .
H17 H 0.324423 0.895690 0.087957 0.073 Uiso 1 1 calc R . . . .
C18 C 0.4659(7) 1.0627(7) 0.0810(5) 0.0549(14) Uani 1 1 d . . . . .
H18 H 0.413005 1.115616 0.103652 0.066 Uiso 1 1 calc R . . . .
C19 C 1.0191(6) 0.8453(6) 0.0193(4) 0.0476(11) Uani 1 1 d . . . . .
C20 C 1.0200(6) 0.7508(6) 0.0827(4) 0.0485(11) Uani 1 1 d . . . . .
C21 C 0.9030(7) 0.6758(6) 0.2168(4) 0.0515(12) Uani 1 1 d . . . . .
C22 C 0.8018(9) 0.6463(8) 0.3613(5) 0.0652(18) Uani 1 1 d . . . . .
C23 C 0.6589(11) 0.5819(15) 0.3155(7) 0.111(4) Uani 1 1 d . . . . .
H23A H 0.621453 0.644792 0.282119 0.166 Uiso 1 1 calc GR . . . .
H23B H 0.600003 0.547631 0.362349 0.166 Uiso 1 1 calc GR . . . .
H23C H 0.662028 0.511321 0.271986 0.166 Uiso 1 1 calc GR . . . .
C24 C 0.7972(12) 0.7433(9) 0.4390(6) 0.091(3) Uani 1 1 d . . . . .
H24A H 0.891442 0.789751 0.464803 0.137 Uiso 1 1 calc GR . . . .
H24B H 0.749156 0.697790 0.487415 0.137 Uiso 1 1 calc GR . . . .
H24C H 0.748143 0.804586 0.414697 0.137 Uiso 1 1 calc GR . . . .
C25 C 0.8789(12) 0.5534(10) 0.3991(6) 0.092(3) Uani 1 1 d . . . . .
H25A H 0.897262 0.501227 0.347904 0.138 Uiso 1 1 calc GR . . . .
H25B H 0.823180 0.497012 0.439320 0.138 Uiso 1 1 calc GR . . . .
H25C H 0.966345 0.601659 0.434511 0.138 Uiso 1 1 calc GR . . . .
C26 C 1.0607(7) 0.6408(6) 0.0578(5) 0.0537(14) Uani 1 1 d . . . . .
H26 H 1.059078 0.575531 0.099642 0.064 Uiso 1 1 calc R . . . .
C27 C 1.1033(8) 0.6271(7) -0.0282(5) 0.0564(15) Uani 1 1 d . . . . .
H27 H 1.129453 0.551650 -0.045220 0.068 Uiso 1 1 calc R . . . .
C28 C 1.1080(6) 0.7218(6) -0.0890(4) 0.0547(13) Uani 1 1 d . . . . .
H28 H 1.141093 0.713422 -0.146623 0.066 Uiso 1 1 calc R . . . .
C29 C 1.0646(6) 0.8288(6) -0.0658(4) 0.0495(12) Uani 1 1 d . . . . .
H29 H 1.065691 0.892626 -0.108809 0.059 Uiso 1 1 calc R . . . .
C30 C 1.0574(6) 1.2167(6) -0.1919(4) 0.0533(13) Uani 1 1 d . . . . .
H30 H 0.969573 1.233302 -0.192628 0.064 Uiso 1 1 calc R . . . .
C31 C 1.1214(6) 1.2287(6) -0.2710(4) 0.0535(13) Uani 1 1 d . . . . .
H31 H 1.078390 1.253066 -0.325931 0.064 Uiso 1 1 calc R . . . .
Br2 Br 0.39292(6) 0.46995(6) 1.07638(4) 0.0637(2) Uani 1 1 d . . . . .
O6 O 0.6123(5) 0.5693(5) 0.6548(3) 0.0551(10) Uani 1 1 d . . . . .
O7 O 0.5811(5) 0.4330(4) 0.5306(3) 0.0562(9) Uani 1 1 d . . . . .
O8 O 0.7588(5) 0.7458(4) 0.7404(3) 0.0578(10) Uani 1 1 d . . . . .
O9 O 0.8522(5) 0.2150(5) 0.4032(3) 0.0633(11) Uani 1 1 d . . . . .
O10 O 0.9228(6) 0.1287(6) 0.5323(4) 0.0735(15) Uani 1 1 d . . . . .
N2 N 0.7498(6) 0.2257(5) 0.5273(4) 0.0570(12) Uani 1 1 d . . . . .
H2A H 0.703846 0.270849 0.494202 0.068 Uiso 1 1 calc R . . . .
C32 C 0.4894(7) 0.5151(6) 0.9725(5) 0.0517(14) Uani 1 1 d . . . . .
C33 C 0.4139(7) 0.4949(7) 0.8865(5) 0.0595(16) Uani 1 1 d . . . . .
H33 H 0.316725 0.459898 0.878997 0.071 Uiso 1 1 calc R . . . .
C34 C 0.4852(7) 0.5278(7) 0.8096(5) 0.0574(15) Uani 1 1 d . . . . .
H34 H 0.435909 0.515789 0.749311 0.069 Uiso 1 1 calc R . . . .
C35 C 0.6284(6) 0.5782(6) 0.8222(4) 0.0509(12) Uani 1 1 d . . . . .
C36 C 0.7067(6) 0.6102(6) 0.7398(4) 0.0523(13) Uani 1 1 d . . . . .
C37 C 0.6452(6) 0.4762(6) 0.6035(4) 0.0516(12) Uani 1 1 d . . . . .
C38 C 0.7672(6) 0.4387(6) 0.6528(4) 0.0496(12) Uani 1 1 d . . . . .
H38 H 0.836771 0.442879 0.608789 0.059 Uiso 1 1 calc R . . . .
C39 C 0.8265(6) 0.5485(6) 0.7286(4) 0.0516(12) Uani 1 1 d . . . . .
H39 H 0.863090 0.518339 0.787541 0.062 Uiso 1 1 calc R . . . .
C40 C 0.9281(7) 0.6602(6) 0.6953(4) 0.0539(13) Uani 1 1 d . . . . .
C41 C 0.8817(7) 0.7675(6) 0.7037(4) 0.0553(13) Uani 1 1 d . . . . .
C42 C 0.9504(8) 0.8883(6) 0.6752(5) 0.0617(15) Uani 1 1 d . . . . .
H42 H 0.914081 0.960944 0.679949 0.074 Uiso 1 1 calc R . . . .
C43 C 1.0722(8) 0.8955(7) 0.6404(5) 0.0658(17) Uani 1 1 d . . . . .
H43 H 1.121028 0.975447 0.620579 0.079 Uiso 1 1 calc R . . . .
C44 C 1.1283(7) 0.7876(7) 0.6328(5) 0.0626(15) Uani 1 1 d . . . . .
C45 C 1.0549(7) 0.6656(7) 0.6606(5) 0.0544(14) Uani 1 1 d . . . . .
C46 C 1.1126(7) 0.5601(7) 0.6512(5) 0.0568(15) Uani 1 1 d . . . . .
H46 H 1.065641 0.478766 0.669901 0.068 Uiso 1 1 calc R . . . .
C47 C 1.2331(8) 0.5725(8) 0.6161(5) 0.0677(18) Uani 1 1 d . . . . .
H47 H 1.269280 0.499912 0.610179 0.081 Uiso 1 1 calc R . . . .
C48 C 1.3039(9) 0.6895(9) 0.5889(6) 0.076(2) Uani 1 1 d . . . . .
H48 H 1.387640 0.696177 0.563433 0.091 Uiso 1 1 calc R . . . .
C49 C 1.2555(9) 0.7962(9) 0.5979(6) 0.075(2) Uani 1 1 d . . . . .
H49 H 1.307420 0.876605 0.580665 0.090 Uiso 1 1 calc R . . . .
C50 C 0.7253(6) 0.3019(6) 0.6816(4) 0.0499(12) Uani 1 1 d . . . . .
C51 C 0.7177(6) 0.1999(6) 0.6180(4) 0.0516(12) Uani 1 1 d . . . . .
C52 C 0.8492(7) 0.1831(6) 0.4893(4) 0.0563(14) Uani 1 1 d . . . . .
C53 C 0.9595(10) 0.1916(7) 0.3496(5) 0.0703(19) Uani 1 1 d . . . . .
C54 C 1.1002(11) 0.2756(12) 0.3975(7) 0.096(3) Uani 1 1 d . . . . .
H54A H 1.094545 0.364123 0.409225 0.144 Uiso 1 1 calc GR . . . .
H54B H 1.171579 0.274991 0.357487 0.144 Uiso 1 1 calc GR . . . .
H54C H 1.123636 0.240701 0.456168 0.144 Uiso 1 1 calc GR . . . .
C55 C 0.9264(11) 0.2409(9) 0.2579(6) 0.082(2) Uani 1 1 d . . . . .
H55A H 0.833982 0.192194 0.229971 0.123 Uiso 1 1 calc GR . . . .
H55B H 0.994136 0.230517 0.217264 0.123 Uiso 1 1 calc GR . . . .
H55C H 0.929362 0.332352 0.266373 0.123 Uiso 1 1 calc GR . . . .
C56 C 0.9507(16) 0.0497(10) 0.3405(8) 0.103(4) Uani 1 1 d . . . . .
H56A H 0.966856 0.019176 0.401893 0.155 Uiso 1 1 calc GR . . . .
H56B H 1.020523 0.035281 0.303033 0.155 Uiso 1 1 calc GR . . . .
H56C H 0.858848 0.002358 0.310668 0.155 Uiso 1 1 calc GR . . . .
C57 C 0.6815(8) 0.0734(7) 0.6429(5) 0.0588(16) Uani 1 1 d . . . . .
H57 H 0.677830 0.004609 0.599019 0.071 Uiso 1 1 calc R . . . .
C58 C 0.6510(8) 0.0475(7) 0.7306(5) 0.0593(16) Uani 1 1 d . . . . .
H58 H 0.627054 -0.038889 0.747542 0.071 Uiso 1 1 calc R . . . .
C59 C 0.6556(6) 0.1494(7) 0.7950(4) 0.0551(13) Uani 1 1 d . . . . .
H59 H 0.634048 0.132230 0.855601 0.066 Uiso 1 1 calc R . . . .
C60 C 0.6914(6) 0.2741(6) 0.7701(4) 0.0515(12) Uani 1 1 d . . . . .
H60 H 0.693065 0.342577 0.813630 0.062 Uiso 1 1 calc R . . . .
C61 C 0.6987(6) 0.5990(6) 0.9092(4) 0.0513(12) Uani 1 1 d . . . . .
H61 H 0.795609 0.635418 0.917507 0.062 Uiso 1 1 calc R . . . .
C62 C 0.6298(7) 0.5672(6) 0.9860(4) 0.0530(13) Uani 1 1 d . . . . .
H62 H 0.678948 0.581342 1.046364 0.064 Uiso 1 1 calc R . . . .
C63 C 0.367(2) 0.8313(19) 0.3492(13) 0.139(5) Uani 1 1 d . . . . .
H63A H 0.287528 0.823433 0.384685 0.167 Uiso 1 1 calc R . . . .
H63B H 0.443943 0.818896 0.392506 0.167 Uiso 1 1 calc R . . . .
C64 C 0.4052(18) 0.9591(16) 0.3249(9) 0.125(5) Uani 1 1 d . . . . .
H64A H 0.342606 0.962395 0.268572 0.149 Uiso 1 1 calc R . . . .
H64B H 0.498162 0.971866 0.305492 0.149 Uiso 1 1 calc R . . . .
C65 C 0.4118(17) 1.0756(19) 0.3842(11) 0.132(5) Uani 1 1 d . . . . .
H65A H 0.317501 1.073066 0.397676 0.158 Uiso 1 1 calc R . . . .
H65B H 0.468149 1.072985 0.443588 0.158 Uiso 1 1 calc R . . . .
C66 C 0.4696(16) 1.1982(15) 0.3449(10) 0.127(4) Uani 1 1 d . . . . .
H66A H 0.561721 1.200702 0.329032 0.190 Uiso 1 1 calc GR . . . .
H66B H 0.475836 1.269740 0.390193 0.190 Uiso 1 1 calc GR . . . .
H66C H 0.409666 1.205893 0.289161 0.190 Uiso 1 1 calc GR . . . .
C67 C 0.3291(18) 0.7226(17) 0.2796(12) 0.136(5) Uani 1 1 d . . . . .
H67A H 0.263823 0.741136 0.229871 0.163 Uiso 1 1 calc R . . . .
H67B H 0.413209 0.718635 0.252229 0.163 Uiso 1 1 calc R . . . .
C68 C 0.2682(18) 0.597(2) 0.3091(13) 0.167(8) Uani 1 1 d . . . . .
H68A H 0.331555 0.576035 0.357973 0.251 Uiso 1 1 calc GR . . . .
H68B H 0.250395 0.532772 0.256647 0.251 Uiso 1 1 calc GR . . . .
H68C H 0.181295 0.596911 0.332662 0.251 Uiso 1 1 calc GR . . . .


_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 C1 1.895(7) . ?
O1 C5 1.446(7) . ?
O1 C6 1.341(7) . ?
O2 C6 1.185(7) . ?
O3 C5 1.410(7) . ?
O3 C10 1.380(7) . ?
O4 C21 1.338(8) . ?
O4 C22 1.477(8) . ?
O5 C21 1.194(8) . ?
N1 H1 0.8800 . ?
N1 C20 1.414(8) . ?
N1 C21 1.364(8) . ?
C1 C2 1.371(10) . ?
C1 C31 1.400(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(10) . ?
C4 C5 1.518(8) . ?
C4 C30 1.377(9) . ?
C5 C8 1.566(8) . ?
C6 C7 1.512(8) . ?
C7 H7 1.0000 . ?
C7 C8 1.548(8) . ?
C7 C19 1.517(8) . ?
C8 H8 1.0000 . ?
C8 C9 1.512(8) . ?
C9 C10 1.366(8) . ?
C9 C14 1.409(9) . ?
C10 C11 1.393(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.432(9) . ?
C13 C14 1.423(9) . ?
C13 C18 1.433(10) . ?
C14 C15 1.418(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.413(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.357(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(8) . ?
C19 C29 1.394(8) . ?
C20 C26 1.399(9) . ?
C22 C23 1.500(14) . ?
C22 C24 1.524(12) . ?
C22 C25 1.506(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.387(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.381(9) . ?
C31 H31 0.9500 . ?
Br2 C32 1.908(7) . ?
O6 C36 1.457(7) . ?
O6 C37 1.359(8) . ?
O7 C37 1.193(7) . ?
O8 C36 1.419(8) . ?
O8 C41 1.379(8) . ?
O9 C52 1.320(8) . ?
O9 C53 1.473(9) . ?
O10 C52 1.204(9) . ?
N2 H2A 0.8800 . ?
N2 C51 1.422(8) . ?
N2 C52 1.369(9) . ?
C32 C33 1.376(10) . ?
C32 C62 1.375(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.411(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(10) . ?
C35 C36 1.518(8) . ?
C35 C61 1.366(9) . ?
C36 C39 1.547(9) . ?
C37 C38 1.514(9) . ?
C38 H38 1.0000 . ?
C38 C39 1.538(8) . ?
C38 C50 1.516(8) . ?
C39 H39 1.0000 . ?
C39 C40 1.505(9) . ?
C40 C41 1.362(9) . ?
C40 C45 1.421(10) . ?
C41 C42 1.412(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.370(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.427(11) . ?
C44 C45 1.432(10) . ?
C44 C49 1.420(11) . ?
C45 C46 1.415(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.353(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.368(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(9) . ?
C50 C60 1.399(8) . ?
C51 C57 1.392(10) . ?
C53 C54 1.549(15) . ?
C53 C55 1.499(11) . ?
C53 C56 1.508(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.375(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.405(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.374(9) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.395(9) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.40(2) . ?
C63 C67 1.46(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.48(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.47(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.44(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C5 113.6(5) . . ?
C10 O3 C5 107.8(4) . . ?
C21 O4 C22 120.5(5) . . ?
C20 N1 H1 117.7 . . ?
C21 N1 H1 117.7 . . ?
C21 N1 C20 124.7(5) . . ?
C2 C1 Br1 119.8(6) . . ?
C2 C1 C31 120.9(6) . . ?
C31 C1 Br1 119.2(5) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(7) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 121.9(6) . . ?
C30 C4 C3 119.4(6) . . ?
C30 C4 C5 118.7(5) . . ?
O1 C5 C4 109.8(5) . . ?
O1 C5 C8 105.1(4) . . ?
O3 C5 O1 107.3(5) . . ?
O3 C5 C4 109.1(5) . . ?
O3 C5 C8 108.2(5) . . ?
C4 C5 C8 117.0(5) . . ?
O1 C6 C7 110.8(5) . . ?
O2 C6 O1 122.2(6) . . ?
O2 C6 C7 126.9(5) . . ?
C6 C7 H7 108.4 . . ?
C6 C7 C8 103.8(4) . . ?
C6 C7 C19 108.7(5) . . ?
C8 C7 H7 108.4 . . ?
C19 C7 H7 108.4 . . ?
C19 C7 C8 118.8(5) . . ?
C5 C8 H8 113.2 . . ?
C7 C8 C5 104.5(4) . . ?
C7 C8 H8 113.2 . . ?
C9 C8 C5 100.4(4) . . ?
C9 C8 C7 111.2(5) . . ?
C9 C8 H8 113.2 . . ?
C10 C9 C8 109.0(5) . . ?
C10 C9 C14 120.5(5) . . ?
C14 C9 C8 130.5(5) . . ?
O3 C10 C11 122.9(5) . . ?
C9 C10 O3 113.4(5) . . ?
C9 C10 C11 123.8(6) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 C10 117.3(5) . . ?
C12 C11 H11 121.4 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(6) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C18 121.2(6) . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 C18 118.8(6) . . ?
C9 C14 C13 117.1(6) . . ?
C9 C14 C15 123.8(6) . . ?
C15 C14 C13 119.1(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(6) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(6) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C7 118.6(5) . . ?
C29 C19 C7 122.7(5) . . ?
C29 C19 C20 118.6(5) . . ?
C19 C20 N1 119.4(5) . . ?
C26 C20 N1 121.0(6) . . ?
C26 C20 C19 119.6(6) . . ?
O4 C21 N1 109.1(5) . . ?
O5 C21 O4 127.0(6) . . ?
O5 C21 N1 123.8(6) . . ?
O4 C22 C23 112.0(7) . . ?
O4 C22 C24 103.2(6) . . ?
O4 C22 C25 108.1(7) . . ?
C23 C22 C24 110.4(9) . . ?
C23 C22 C25 113.6(9) . . ?
C25 C22 C24 109.1(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26 120.0 . . ?
C27 C26 C20 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(6) . . ?
C29 C28 H28 120.2 . . ?
C19 C29 H29 119.3 . . ?
C28 C29 C19 121.4(6) . . ?
C28 C29 H29 119.3 . . ?
C4 C30 H30 119.5 . . ?
C4 C30 C31 121.0(6) . . ?
C31 C30 H30 119.5 . . ?
C1 C31 H31 120.7 . . ?
C30 C31 C1 118.6(6) . . ?
C30 C31 H31 120.7 . . ?
C37 O6 C36 112.1(5) . . ?
C41 O8 C36 106.4(5) . . ?
C52 O9 C53 120.6(6) . . ?
C51 N2 H2A 118.6 . . ?
C52 N2 H2A 118.6 . . ?
C52 N2 C51 122.7(5) . . ?
C33 C32 Br2 117.9(5) . . ?
C62 C32 Br2 119.5(5) . . ?
C62 C32 C33 122.6(6) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 117.9(6) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.4(6) . . ?
C61 C35 C34 119.9(6) . . ?
C61 C35 C36 119.6(5) . . ?
O6 C36 C35 109.6(5) . . ?
O6 C36 C39 104.8(5) . . ?
O8 C36 O6 106.5(5) . . ?
O8 C36 C35 109.2(5) . . ?
O8 C36 C39 108.1(5) . . ?
C35 C36 C39 118.0(5) . . ?
O6 C37 C38 110.6(5) . . ?
O7 C37 O6 121.6(6) . . ?
O7 C37 C38 127.8(6) . . ?
C37 C38 H38 107.9 . . ?
C37 C38 C39 103.2(5) . . ?
C37 C38 C50 111.2(5) . . ?
C39 C38 H38 107.9 . . ?
C50 C38 H38 107.9 . . ?
C50 C38 C39 118.2(5) . . ?
C36 C39 H39 112.9 . . ?
C38 C39 C36 104.8(5) . . ?
C38 C39 H39 112.9 . . ?
C40 C39 C36 100.0(5) . . ?
C40 C39 C38 112.3(5) . . ?
C40 C39 H39 112.9 . . ?
C41 C40 C39 109.0(6) . . ?
C41 C40 C45 121.0(6) . . ?
C45 C40 C39 130.1(6) . . ?
O8 C41 C42 123.2(6) . . ?
C40 C41 O8 113.4(6) . . ?
C40 C41 C42 123.5(6) . . ?
C41 C42 H42 121.7 . . ?
C43 C42 C41 116.6(6) . . ?
C43 C42 H42 121.7 . . ?
C42 C43 H43 118.8 . . ?
C42 C43 C44 122.5(6) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C45 119.6(7) . . ?
C49 C44 C43 122.2(7) . . ?
C49 C44 C45 118.2(7) . . ?
C40 C45 C44 116.8(6) . . ?
C46 C45 C40 124.9(7) . . ?
C46 C45 C44 118.3(7) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.4(7) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(8) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(8) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.5(8) . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C38 119.3(5) . . ?
C51 C50 C60 118.4(6) . . ?
C60 C50 C38 122.2(5) . . ?
C50 C51 N2 119.5(5) . . ?
C50 C51 C57 120.6(6) . . ?
C57 C51 N2 119.9(6) . . ?
O9 C52 N2 109.9(6) . . ?
O10 C52 O9 127.6(6) . . ?
O10 C52 N2 122.5(6) . . ?
O9 C53 C54 107.5(7) . . ?
O9 C53 C55 103.6(7) . . ?
O9 C53 C56 110.4(7) . . ?
C55 C53 C54 109.6(7) . . ?
C55 C53 C56 111.4(8) . . ?
C56 C53 C54 113.8(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 C57 H57 119.8 . . ?
C58 C57 C51 120.3(7) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.7(6) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(6) . . ?
C60 C59 H59 120.1 . . ?
C50 C60 H60 119.4 . . ?
C59 C60 C50 121.1(6) . . ?
C59 C60 H60 119.4 . . ?
C35 C61 H61 119.6 . . ?
C35 C61 C62 120.8(6) . . ?
C62 C61 H61 119.6 . . ?
C32 C62 C61 118.7(6) . . ?
C32 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
H63A C63 H63B 106.7 . . ?
C64 C63 H63A 106.9 . . ?
C64 C63 H63B 106.9 . . ?
C64 C63 C67 121.6(16) . . ?
C67 C63 H63A 106.9 . . ?
C67 C63 H63B 106.9 . . ?
C63 C64 H64A 105.7 . . ?
C63 C64 H64B 105.7 . . ?
C63 C64 C65 126.4(16) . . ?
H64A C64 H64B 106.2 . . ?
C65 C64 H64A 105.7 . . ?
C65 C64 H64B 105.7 . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
C66 C65 C64 115.0(14) . . ?
C66 C65 H65A 108.5 . . ?
C66 C65 H65B 108.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 107.9 . . ?
C63 C67 H67B 107.9 . . ?
H67A C67 H67B 107.2 . . ?
C68 C67 C63 117.6(17) . . ?
C68 C67 H67A 107.9 . . ?
C68 C67 H67B 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C1 C2 C3 178.7(6) . . . . ?
Br1 C1 C31 C30 -178.7(5) . . . . ?
O1 C5 C8 C7 -11.0(6) . . . . ?
O1 C5 C8 C9 104.3(5) . . . . ?
O1 C6 C7 C8 -13.5(6) . . . . ?
O1 C6 C7 C19 113.8(5) . . . . ?
O2 C6 C7 C8 169.0(5) . . . . ?
O2 C6 C7 C19 -63.7(7) . . . . ?
O3 C5 C8 C7 -125.3(5) . . . . ?
O3 C5 C8 C9 -10.0(6) . . . . ?
O3 C10 C11 C12 -179.8(5) . . . . ?
N1 C20 C26 C27 -177.1(6) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
C2 C1 C31 C30 0.9(10) . . . . ?
C2 C3 C4 C5 178.6(7) . . . . ?
C2 C3 C4 C30 0.5(11) . . . . ?
C3 C4 C5 O1 18.3(8) . . . . ?
C3 C4 C5 O3 135.6(6) . . . . ?
C3 C4 C5 C8 -101.3(7) . . . . ?
C3 C4 C30 C31 -0.5(10) . . . . ?
C4 C5 C8 C7 111.1(5) . . . . ?
C4 C5 C8 C9 -133.5(5) . . . . ?
C4 C30 C31 C1 -0.2(9) . . . . ?
C5 O1 C6 O2 -175.5(5) . . . . ?
C5 O1 C6 C7 6.9(6) . . . . ?
C5 O3 C10 C9 -8.9(6) . . . . ?
C5 O3 C10 C11 170.9(5) . . . . ?
C5 C4 C30 C31 -178.7(6) . . . . ?
C5 C8 C9 C10 4.9(6) . . . . ?
C5 C8 C9 C14 -174.6(6) . . . . ?
C6 O1 C5 O3 117.9(5) . . . . ?
C6 O1 C5 C4 -123.7(5) . . . . ?
C6 O1 C5 C8 2.9(6) . . . . ?
C6 C7 C8 C5 14.3(5) . . . . ?
C6 C7 C8 C9 -93.1(5) . . . . ?
C6 C7 C19 C20 84.3(6) . . . . ?
C6 C7 C19 C29 -92.5(6) . . . . ?
C7 C8 C9 C10 115.0(5) . . . . ?
C7 C8 C9 C14 -64.4(8) . . . . ?
C7 C19 C20 N1 -0.7(8) . . . . ?
C7 C19 C20 C26 -179.5(5) . . . . ?
C7 C19 C29 C28 177.7(5) . . . . ?
C8 C7 C19 C20 -157.4(5) . . . . ?
C8 C7 C19 C29 25.8(8) . . . . ?
C8 C9 C10 O3 2.0(7) . . . . ?
C8 C9 C10 C11 -177.8(5) . . . . ?
C8 C9 C14 C13 177.3(6) . . . . ?
C8 C9 C14 C15 -4.6(10) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C9 C14 C15 C16 179.9(6) . . . . ?
C10 O3 C5 O1 -101.2(5) . . . . ?
C10 O3 C5 C4 139.9(5) . . . . ?
C10 O3 C5 C8 11.7(6) . . . . ?
C10 C9 C14 C13 -2.1(8) . . . . ?
C10 C9 C14 C15 176.0(6) . . . . ?
C10 C11 C12 C13 -1.1(9) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C11 C12 C13 C18 -179.2(6) . . . . ?
C12 C13 C14 C9 1.0(9) . . . . ?
C12 C13 C14 C15 -177.3(6) . . . . ?
C12 C13 C18 C17 178.4(6) . . . . ?
C13 C14 C15 C16 -2.1(10) . . . . ?
C14 C9 C10 O3 -178.5(5) . . . . ?
C14 C9 C10 C11 1.7(9) . . . . ?
C14 C13 C18 C17 -1.5(10) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C15 C16 C17 C18 0.9(11) . . . . ?
C16 C17 C18 C13 -0.2(10) . . . . ?
C18 C13 C14 C9 -179.1(6) . . . . ?
C18 C13 C14 C15 2.7(9) . . . . ?
C19 C7 C8 C5 -106.4(6) . . . . ?
C19 C7 C8 C9 146.1(5) . . . . ?
C19 C20 C26 C27 1.7(10) . . . . ?
C20 N1 C21 O4 -179.5(5) . . . . ?
C20 N1 C21 O5 -0.9(10) . . . . ?
C20 C19 C29 C28 0.9(9) . . . . ?
C20 C26 C27 C28 1.0(11) . . . . ?
C21 O4 C22 C23 -55.4(10) . . . . ?
C21 O4 C22 C24 -174.0(7) . . . . ?
C21 O4 C22 C25 70.5(9) . . . . ?
C21 N1 C20 C19 139.5(6) . . . . ?
C21 N1 C20 C26 -41.7(9) . . . . ?
C22 O4 C21 O5 0.0(11) . . . . ?
C22 O4 C21 N1 178.6(6) . . . . ?
C26 C27 C28 C29 -2.7(10) . . . . ?
C27 C28 C29 C19 1.8(9) . . . . ?
C29 C19 C20 N1 176.2(5) . . . . ?
C29 C19 C20 C26 -2.6(8) . . . . ?
C30 C4 C5 O1 -163.6(5) . . . . ?
C30 C4 C5 O3 -46.3(7) . . . . ?
C30 C4 C5 C8 76.8(7) . . . . ?
C31 C1 C2 C3 -1.0(12) . . . . ?
Br2 C32 C33 C34 -179.8(5) . . . . ?
Br2 C32 C62 C61 179.7(4) . . . . ?
O6 C36 C39 C38 -19.4(6) . . . . ?
O6 C36 C39 C40 97.0(5) . . . . ?
O6 C37 C38 C39 -14.9(6) . . . . ?
O6 C37 C38 C50 112.8(5) . . . . ?
O7 C37 C38 C39 166.1(6) . . . . ?
O7 C37 C38 C50 -66.2(8) . . . . ?
O8 C36 C39 C38 -132.7(5) . . . . ?
O8 C36 C39 C40 -16.4(6) . . . . ?
O8 C41 C42 C43 179.7(6) . . . . ?
N2 C51 C57 C58 179.6(6) . . . . ?
C32 C33 C34 C35 0.5(11) . . . . ?
C33 C32 C62 C61 -1.1(10) . . . . ?
C33 C34 C35 C36 178.1(6) . . . . ?
C33 C34 C35 C61 -1.9(10) . . . . ?
C34 C35 C36 O6 -5.1(8) . . . . ?
C34 C35 C36 O8 111.2(6) . . . . ?
C34 C35 C36 C39 -124.9(7) . . . . ?
C34 C35 C61 C62 1.7(9) . . . . ?
C35 C36 C39 C38 102.8(6) . . . . ?
C35 C36 C39 C40 -140.8(5) . . . . ?
C35 C61 C62 C32 -0.3(9) . . . . ?
C36 O6 C37 O7 -178.3(5) . . . . ?
C36 O6 C37 C38 2.6(7) . . . . ?
C36 O8 C41 C40 -11.8(7) . . . . ?
C36 O8 C41 C42 166.5(6) . . . . ?
C36 C35 C61 C62 -178.3(5) . . . . ?
C36 C39 C40 C41 9.4(6) . . . . ?
C36 C39 C40 C45 -171.2(6) . . . . ?
C37 O6 C36 O8 125.3(5) . . . . ?
C37 O6 C36 C35 -116.7(5) . . . . ?
C37 O6 C36 C39 10.8(6) . . . . ?
C37 C38 C39 C36 20.4(6) . . . . ?
C37 C38 C39 C40 -87.1(6) . . . . ?
C37 C38 C50 C51 83.2(7) . . . . ?
C37 C38 C50 C60 -95.6(6) . . . . ?
C38 C39 C40 C41 120.1(6) . . . . ?
C38 C39 C40 C45 -60.6(8) . . . . ?
C38 C50 C51 N2 0.3(8) . . . . ?
C38 C50 C51 C57 179.1(6) . . . . ?
C38 C50 C60 C59 -179.1(6) . . . . ?
C39 C38 C50 C51 -157.7(5) . . . . ?
C39 C38 C50 C60 23.5(8) . . . . ?
C39 C40 C41 O8 0.8(7) . . . . ?
C39 C40 C41 C42 -177.5(6) . . . . ?
C39 C40 C45 C44 179.1(6) . . . . ?
C39 C40 C45 C46 -0.6(11) . . . . ?
C40 C41 C42 C43 -2.2(10) . . . . ?
C40 C45 C46 C47 179.0(7) . . . . ?
C41 O8 C36 O6 -94.6(5) . . . . ?
C41 O8 C36 C35 147.2(5) . . . . ?
C41 O8 C36 C39 17.6(6) . . . . ?
C41 C40 C45 C44 -1.6(9) . . . . ?
C41 C40 C45 C46 178.7(6) . . . . ?
C41 C42 C43 C44 0.0(11) . . . . ?
C42 C43 C44 C45 1.3(11) . . . . ?
C42 C43 C44 C49 -179.1(8) . . . . ?
C43 C44 C45 C40 -0.5(10) . . . . ?
C43 C44 C45 C46 179.3(6) . . . . ?
C43 C44 C49 C48 -177.9(8) . . . . ?
C44 C45 C46 C47 -0.7(10) . . . . ?
C45 C40 C41 O8 -178.7(5) . . . . ?
C45 C40 C41 C42 3.1(10) . . . . ?
C45 C44 C49 C48 1.8(12) . . . . ?
C45 C46 C47 C48 0.4(11) . . . . ?
C46 C47 C48 C49 1.0(13) . . . . ?
C47 C48 C49 C44 -2.1(13) . . . . ?
C49 C44 C45 C40 179.9(7) . . . . ?
C49 C44 C45 C46 -0.4(10) . . . . ?
C50 C38 C39 C36 -102.8(6) . . . . ?
C50 C38 C39 C40 149.6(5) . . . . ?
C50 C51 C57 C58 0.8(10) . . . . ?
C51 N2 C52 O9 176.8(6) . . . . ?
C51 N2 C52 O10 -5.3(11) . . . . ?
C51 C50 C60 C59 2.1(9) . . . . ?
C51 C57 C58 C59 0.5(11) . . . . ?
C52 O9 C53 C54 -63.8(8) . . . . ?
C52 O9 C53 C55 -179.8(7) . . . . ?
C52 O9 C53 C56 60.8(10) . . . . ?
C52 N2 C51 C50 123.5(7) . . . . ?
C52 N2 C51 C57 -55.3(9) . . . . ?
C53 O9 C52 O10 -3.8(11) . . . . ?
C53 O9 C52 N2 173.9(6) . . . . ?
C57 C58 C59 C60 -0.5(10) . . . . ?
C58 C59 C60 C50 -0.9(9) . . . . ?
C60 C50 C51 N2 179.1(5) . . . . ?
C60 C50 C51 C57 -2.1(9) . . . . ?
C61 C35 C36 O6 174.9(5) . . . . ?
C61 C35 C36 O8 -68.8(7) . . . . ?
C61 C35 C36 C39 55.1(8) . . . . ?
C62 C32 C33 C34 0.9(11) . . . . ?
C63 C64 C65 C66 173.7(18) . . . . ?
C64 C63 C67 C68 -169.3(19) . . . . ?
C67 C63 C64 C65 163.8(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
