# 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 
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# 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_cxy1061_0m-copy
_database_code_depnum_ccdc_archive 'CCDC 2014612'
loop_
_audit_author_name
_audit_author_address
'Pengfei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C42 H39 Br N2 O3, C42 H38 Br N2 O3, C2 H6 O, H2 O, C6 H14'
_chemical_formula_sum            'C92 H99 Br2 N4 O8'
_chemical_formula_weight         1548.57
_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 0.0033 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'
N N 0.0061 0.0033 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.8175(4)
_cell_length_b                   22.6082(8)
_cell_length_c                   15.1003(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.6410(10)
_cell_angle_gamma                90
_cell_volume                     4021.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0813 before and 0.0589 after correction. The Ratio of minimum to maximum transmission is 0.8813. 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    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1626
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59272
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BrukerD8 venture microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                15350
_reflns_number_total             18547
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 6082 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         18547
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+1.5986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1185
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C79-C4AA = C79A-C4AB
 1.53 with sigma of 0.02
 O9-C79 = O9A-C79A
 1.42 with sigma of 0.02
 C83-C82 = C83A-C82A = C84-C83 = C84A-C83A = C85-C84 = C85A-C84A = C86-C85 =
 C86A-C85A = C87-C86 = C87A-C86A
 1.54 with sigma of 0.02
 C83A-C85A
 2.52 with sigma of 0.04
 C82-C84 = C83-C85 = C82A-C84A = C83A-C85A
 2.52 with sigma of 0.04
 C87A-C85A = C86A-C84A = C87-C85 = C86-C84
 2.52 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O9A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C4AA) = Uanis(C4AB)
Uanis(C79) = Uanis(C79A)
Uanis(O9) = Uanis(O9A)
Uanis(C83) = Uanis(C83A)
Uanis(C84) = Uanis(C84A)
Uanis(C85) = Uanis(C85A)
Uanis(C86) = Uanis(C86A)
Uanis(C82) = Uanis(C82A)
Uanis(C87) = Uanis(C87A)
4. Others
 Sof(C4AB)=Sof(H4AD)=Sof(H4AE)=Sof(H4AF)=Sof(C79A)=Sof(H79C)=Sof(H79D)=
 Sof(O9A)=Sof(H9A)=1-FVAR(1)
 Sof(O9)=Sof(H9)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=FVAR(1)
 Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C83A)=Sof(H83C)=Sof(H83D)=
 Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C86A)=
 Sof(H86C)=Sof(H86D)=Sof(C87A)=Sof(H87D)=Sof(H87E)=Sof(H87F)=1-FVAR(2)
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C84)=Sof(H84A)=
 Sof(H84B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C86)=Sof(H86A)=Sof(H86B)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(2)
5.a Free rotating group:
 O10(H10A,H10B)
5.b Ternary CH refined with riding coordinates:
 C2(H2A), C10(H10), C17(H17), C38(H38), C41(H41), C49(H49), C71(H71), C74(H74)
5.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2AA(H2AA,H2AB), C16(H16A,H16B), C18(H18A,H18B), C37(H37A,H37B),
 C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B), C72(H72A,H72B), C75(H75A,H75B),
  C76(H76A,H76B), C79(H79A,H79B), C79A(H79C,H79D), C83(H83A,H83B), C85(H85A,
 H85B), C84(H84A,H84B), C86(H86A,H86B), C83A(H83C,H83D), C84A(H84C,H84D),
 C85A(H85C,H85D), C86A(H86C,H86D)
5.d Me refined with everything fixed:
 C87(H87A,H87B,H87C), C82(H82A,H82B,H82C), C82A(H82D,H82E,H82F), C87A(H87D,
 H87E,H87F)
5.e Aromatic/amide H refined with riding coordinates:
 N1(H1), C0AA(H0AA), N2(H2), C4(H4), N5(H5), N7(H7A), C7(H7), C13(H13),
 C14(H14), C15(H15), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C46(H46),
 C47(H47), C52(H52), C53(H53), C54(H54), C58(H58), C59(H59), C60(H60), C61(H61),
  C62(H62), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C73(H73),
 C77(H77), C78(H78), C80(H80)
5.f Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C56(H56A,H56B,H56C), C4AA(H4AA,H4AB,H4AC), C4AB(H4AD,
 H4AE,H4AF)
5.g Idealised tetrahedral OH refined as rotating group:
 O9(H9), O9A(H9A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.29324(5) 0.29019(2) 0.79418(4) 0.04314(17) Uani 1 1 d . . . . .
Br2 Br 0.15540(4) 0.30315(2) 0.54024(3) 0.02854(13) Uani 1 1 d . . . . .
N1 N 0.9825(3) 0.51632(17) 0.5003(2) 0.0180(8) Uani 1 1 d . . . . .
H1 H 1.052308 0.516834 0.483860 0.022 Uiso 1 1 calc R . . . .
O2 O 1.0629(2) 0.51827(14) 0.9182(2) 0.0251(7) Uani 1 1 d . . . . .
O3 O 0.9853(3) 0.4299(2) 1.0556(2) 0.0465(11) Uani 1 1 d . . . . .
O4 O 0.8003(2) 0.54034(14) 0.46062(19) 0.0205(7) Uani 1 1 d . . . . .
O5 O 0.5203(3) 0.40591(16) 0.2799(2) 0.0290(8) Uani 1 1 d . . . . .
O6 O 0.6555(2) 0.52928(15) 0.8792(2) 0.0232(7) Uani 1 1 d . . . . .
O7 O 0.4067(2) 0.49804(14) 0.3961(2) 0.0215(7) Uani 1 1 d . . . . .
O9 O 1.2209(19) 0.5122(7) 0.4903(13) 0.028(3) Uani 0.616(9) 1 d D . P A 1
H9 H 1.276516 0.505441 0.460469 0.042 Uiso 0.616(9) 1 calc GR . P A 1
O10 O 1.2326(3) 0.5041(2) 0.8051(3) 0.0534(12) Uani 1 1 d . . . . .
H10A H 1.236919 0.542476 0.801602 0.080 Uiso 1 1 d G . . . .
H10B H 1.195365 0.490371 0.757447 0.080 Uiso 1 1 d G . . . .
C0AA C 0.8861(3) 0.51126(19) 0.6391(3) 0.0158(8) Uani 1 1 d . . . . .
H0AA H 0.836479 0.542610 0.620021 0.019 Uiso 1 1 calc R . . . .
N2 N 0.8890(3) 0.56142(16) 0.9233(2) 0.0171(7) Uani 1 1 d . . . . .
H2 H 0.816176 0.552972 0.922174 0.021 Uiso 1 1 calc R . . . .
C3 C 1.0556(4) 0.38998(18) 0.8786(3) 0.0153(8) Uani 1 1 d . . . . .
C4 C 1.0376(4) 0.4446(2) 0.6133(3) 0.0203(9) Uani 1 1 d . . . . .
H4 H 1.092016 0.429952 0.575811 0.024 Uiso 1 1 calc R . . . .
N5 N 0.4760(3) 0.50485(17) 0.8293(2) 0.0201(8) Uani 1 1 d . . . . .
H5 H 0.404561 0.505447 0.841644 0.024 Uiso 1 1 calc R . . . .
C6 C 0.5420(3) 0.40167(17) 0.4890(3) 0.0135(8) Uani 1 1 d . . . . .
N7 N 0.5687(3) 0.55296(15) 0.4067(2) 0.0156(7) Uani 1 1 d . . . . .
H7A H 0.643143 0.549630 0.413013 0.019 Uiso 1 1 calc R . . . .
C1 C 0.9477(5) 0.6625(3) 0.2294(4) 0.0409(14) Uani 1 1 d . . . . .
H1A H 0.905742 0.693215 0.260142 0.049 Uiso 1 1 calc R . . . .
H1B H 0.970754 0.679467 0.173188 0.049 Uiso 1 1 calc R . . . .
C2 C 0.8715(4) 0.6089(3) 0.2096(3) 0.0381(14) Uani 1 1 d . . . . .
H2A H 0.802585 0.621475 0.171372 0.046 Uiso 1 1 calc R . . . .
C2AA C 0.8351(4) 0.5846(2) 0.2969(3) 0.0272(11) Uani 1 1 d . . . . .
H2AA H 0.783048 0.550713 0.284852 0.033 Uiso 1 1 calc R . . . .
H2AB H 0.793757 0.615553 0.327660 0.033 Uiso 1 1 calc R . . . .
C1AA C 0.9395(3) 0.5644(2) 0.3571(3) 0.0176(9) Uani 1 1 d . . . . .
C5 C 0.9004(3) 0.53986(18) 0.4433(3) 0.0148(8) Uani 1 1 d . . . . .
C3AA C 0.9660(3) 0.49087(19) 0.5842(3) 0.0159(8) Uani 1 1 d . . . . .
C7 C 0.8787(3) 0.48601(18) 0.7218(3) 0.0135(8) Uani 1 1 d . . . . .
H7 H 0.822622 0.499976 0.758384 0.016 Uiso 1 1 calc R . . . .
C8 C 0.9508(3) 0.44083(18) 0.7530(3) 0.0147(8) Uani 1 1 d . . . . .
C9 C 0.9426(3) 0.41107(18) 0.8442(3) 0.0143(8) Uani 1 1 d . . . . .
C10 C 0.8964(4) 0.45544(18) 0.9126(3) 0.0156(8) Uani 1 1 d . . . . .
H10 H 0.814998 0.463674 0.893402 0.019 Uiso 1 1 calc R . . . .
C11 C 0.9597(3) 0.51475(19) 0.9177(3) 0.0163(8) Uani 1 1 d . . . . .
C12 C 0.9173(4) 0.6219(2) 0.9307(3) 0.0207(9) Uani 1 1 d . . . . .
C13 C 1.0256(5) 0.6439(3) 0.9344(6) 0.057(2) Uani 1 1 d . . . . .
H13 H 1.088645 0.618074 0.932029 0.069 Uiso 1 1 calc R . . . .
C14 C 1.0415(6) 0.7045(3) 0.9417(6) 0.069(2) Uani 1 1 d . . . . .
H14 H 1.116865 0.719514 0.945338 0.082 Uiso 1 1 calc R . . . .
C15 C 0.9551(6) 0.7430(2) 0.9440(4) 0.0506(17) Uani 1 1 d . . . . .
H15 H 0.968419 0.784392 0.946897 0.061 Uiso 1 1 calc R . . . .
C16 C 1.1156(4) 0.5963(3) 0.2403(3) 0.0347(13) Uani 1 1 d . . . . .
H16A H 1.184205 0.583905 0.277771 0.042 Uiso 1 1 calc R . . . .
H16B H 1.140248 0.612615 0.184196 0.042 Uiso 1 1 calc R . . . .
C17 C 1.0531(4) 0.6435(3) 0.2883(4) 0.0335(12) Uani 1 1 d . . . . .
H17 H 1.103973 0.678405 0.300429 0.040 Uiso 1 1 calc R . . . .
C18 C 1.0168(4) 0.6187(2) 0.3767(3) 0.0246(10) Uani 1 1 d . . . . .
H18A H 0.975396 0.649359 0.407944 0.029 Uiso 1 1 calc R . . . .
H18B H 1.084738 0.607000 0.415466 0.029 Uiso 1 1 calc R . . . .
C19 C 0.8479(6) 0.7208(3) 0.9419(5) 0.0519(17) Uani 1 1 d . . . . .
H19 H 0.785349 0.746885 0.945246 0.062 Uiso 1 1 calc R . . . .
C20 C 0.8295(5) 0.6612(2) 0.9351(4) 0.0447(15) Uani 1 1 d . . . . .
H20 H 0.753949 0.646587 0.933432 0.054 Uiso 1 1 calc R . . . .
C21 C 0.9014(4) 0.4277(2) 1.0062(3) 0.0232(10) Uani 1 1 d . . . . .
C22 C 0.7962(5) 0.3971(2) 1.0317(3) 0.0363(13) Uani 1 1 d . . . . .
H22A H 0.782745 0.361627 0.995129 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.731170 0.423906 1.022172 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.806003 0.385820 1.094533 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.8570(4) 0.35927(19) 0.8339(3) 0.0155(8) Uani 1 1 d . . . . .
C24 C 0.8882(4) 0.3021(2) 0.8573(3) 0.0236(9) Uani 1 1 d . . . . .
H24 H 0.965025 0.293475 0.876412 0.028 Uiso 1 1 calc R . . . .
C25 C 0.8076(4) 0.2570(2) 0.8530(4) 0.0308(11) Uani 1 1 d . . . . .
H25 H 0.829981 0.217852 0.869057 0.037 Uiso 1 1 calc R . . . .
C26 C 0.6955(4) 0.2686(2) 0.8255(3) 0.0256(10) Uani 1 1 d . . . . .
H26 H 0.640456 0.237925 0.823890 0.031 Uiso 1 1 calc R . . . .
C27 C 0.6648(4) 0.3255(2) 0.8005(3) 0.0241(10) Uani 1 1 d . . . . .
H27 H 0.587964 0.333890 0.781138 0.029 Uiso 1 1 calc R . . . .
C28 C 0.7444(4) 0.3702(2) 0.8033(3) 0.0212(9) Uani 1 1 d . . . . .
H28 H 0.722263 0.408867 0.784223 0.025 Uiso 1 1 calc R . . . .
C29 C 1.1449(4) 0.37264(19) 0.9079(3) 0.0185(9) Uani 1 1 d . . . . .
C30 C 1.2540(4) 0.35622(18) 0.9511(3) 0.0184(9) Uani 1 1 d . . . . .
C31 C 1.2848(4) 0.3762(2) 1.0367(3) 0.0284(11) Uani 1 1 d . . . . .
H31 H 1.233772 0.400226 1.066429 0.034 Uiso 1 1 calc R . . . .
C32 C 1.3893(5) 0.3615(3) 1.0790(4) 0.0450(15) Uani 1 1 d . . . . .
H32 H 1.410193 0.375195 1.137526 0.054 Uiso 1 1 calc R . . . .
C33 C 1.4630(5) 0.3264(3) 1.0351(5) 0.0545(19) Uani 1 1 d . . . . .
H33 H 1.534827 0.316280 1.063986 0.065 Uiso 1 1 calc R . . . .
C34 C 1.4348(4) 0.3062(3) 0.9518(4) 0.0440(15) Uani 1 1 d . . . . .
H34 H 1.486472 0.282359 0.922445 0.053 Uiso 1 1 calc R . . . .
C35 C 1.3310(4) 0.3205(2) 0.9101(3) 0.0275(11) Uani 1 1 d . . . . .
C36 C 1.0298(4) 0.4199(2) 0.6966(3) 0.0200(9) Uani 1 1 d . . . . .
H36 H 1.078976 0.388320 0.715555 0.024 Uiso 1 1 calc R . . . .
C37 C 1.0040(4) 0.5172(2) 0.3080(3) 0.0239(10) Uani 1 1 d . . . . .
H37A H 1.072243 0.504499 0.345508 0.029 Uiso 1 1 calc R . . . .
H37B H 0.954878 0.482212 0.295763 0.029 Uiso 1 1 calc R . . . .
C38 C 1.0394(4) 0.5429(3) 0.2201(3) 0.0350(12) Uani 1 1 d . . . . .
H38 H 1.081947 0.512232 0.188459 0.042 Uiso 1 1 calc R . . . .
C39 C 0.9343(4) 0.5618(3) 0.1614(3) 0.0387(14) Uani 1 1 d . . . . .
H39A H 0.957060 0.577738 0.104433 0.046 Uiso 1 1 calc R . . . .
H39B H 0.884084 0.527333 0.148395 0.046 Uiso 1 1 calc R . . . .
C40 C 0.4464(8) 0.5384(3) 1.1585(4) 0.073(3) Uani 1 1 d . . . . .
H40A H 0.420929 0.552524 1.215641 0.087 Uiso 1 1 calc R . . . .
H40B H 0.460309 0.495298 1.163278 0.087 Uiso 1 1 calc R . . . .
C41 C 0.3518(5) 0.5513(3) 1.0811(4) 0.0474(17) Uani 1 1 d . . . . .
H41 H 0.278055 0.532978 1.094486 0.057 Uiso 1 1 calc R . . . .
C42 C 0.3946(5) 0.5238(3) 0.9958(3) 0.0425(15) Uani 1 1 d . . . . .
H42A H 0.403477 0.480513 1.003725 0.051 Uiso 1 1 calc R . . . .
H42B H 0.337824 0.530749 0.944974 0.051 Uiso 1 1 calc R . . . .
C43 C 0.5076(4) 0.55063(19) 0.9757(3) 0.0186(9) Uani 1 1 d . . . . .
C44 C 0.5536(4) 0.52747(18) 0.8908(3) 0.0170(9) Uani 1 1 d . . . . .
C45 C 0.5001(4) 0.4802(2) 0.7461(3) 0.0189(9) Uani 1 1 d . . . . .
C46 C 0.5752(3) 0.5052(2) 0.6920(3) 0.0176(9) Uani 1 1 d . . . . .
H46 H 0.617376 0.539335 0.710917 0.021 Uiso 1 1 calc R . . . .
C47 C 0.5889(4) 0.48029(19) 0.6093(3) 0.0160(9) Uani 1 1 d . . . . .
H47 H 0.641228 0.497565 0.572348 0.019 Uiso 1 1 calc R . . . .
C48 C 0.5277(3) 0.43070(18) 0.5796(3) 0.0153(8) Uani 1 1 d . . . . .
C49 C 0.5862(3) 0.44714(17) 0.4213(3) 0.0135(8) Uani 1 1 d . . . . .
H49 H 0.662697 0.460992 0.446081 0.016 Uiso 1 1 calc R . . . .
C50 C 0.5102(3) 0.50178(18) 0.4076(3) 0.0146(8) Uani 1 1 d . . . . .
C51 C 0.5262(3) 0.61132(18) 0.3969(3) 0.0151(8) Uani 1 1 d . . . . .
C52 C 0.6006(4) 0.6573(2) 0.4182(3) 0.0218(9) Uani 1 1 d . . . . .
H52 H 0.676257 0.648983 0.440797 0.026 Uiso 1 1 calc R . . . .
C53 C 0.5653(4) 0.7156(2) 0.4066(3) 0.0275(11) Uani 1 1 d . . . . .
H53 H 0.616782 0.747011 0.421633 0.033 Uiso 1 1 calc R . . . .
C54 C 0.4559(4) 0.7279(2) 0.3735(3) 0.0254(10) Uani 1 1 d . . . . .
H54 H 0.432010 0.767756 0.364545 0.030 Uiso 1 1 calc R . . . .
C55 C 0.6010(4) 0.41825(19) 0.3315(3) 0.0182(9) Uani 1 1 d . . . . .
C56 C 0.7203(4) 0.4073(2) 0.3094(3) 0.0301(11) Uani 1 1 d . . . . .
H56A H 0.719552 0.385456 0.253269 0.045 Uiso 1 1 calc GR . . . .
H56B H 0.760328 0.384027 0.356923 0.045 Uiso 1 1 calc GR . . . .
H56C H 0.759259 0.445182 0.303492 0.045 Uiso 1 1 calc GR . . . .
C57 C 0.6316(4) 0.35182(19) 0.4986(3) 0.0168(9) Uani 1 1 d . . . . .
C58 C 0.6195(4) 0.3011(2) 0.4471(3) 0.0234(9) Uani 1 1 d . . . . .
H58 H 0.553195 0.295704 0.408028 0.028 Uiso 1 1 calc R . . . .
C59 C 0.7033(4) 0.2582(2) 0.4521(3) 0.0297(11) Uani 1 1 d . . . . .
H59 H 0.695304 0.224128 0.415339 0.036 Uiso 1 1 calc R . . . .
C60 C 0.7991(4) 0.2649(2) 0.5109(3) 0.0287(11) Uani 1 1 d . . . . .
H60 H 0.855752 0.235002 0.515344 0.034 Uiso 1 1 calc R . . . .
C61 C 0.8119(4) 0.3147(2) 0.5624(3) 0.0262(10) Uani 1 1 d . . . . .
H61 H 0.877553 0.319211 0.602426 0.031 Uiso 1 1 calc R . . . .
C62 C 0.7294(4) 0.35876(19) 0.5565(3) 0.0192(9) Uani 1 1 d . . . . .
H62 H 0.739424 0.393491 0.591630 0.023 Uiso 1 1 calc R . . . .
C63 C 0.3366(4) 0.36426(19) 0.4264(3) 0.0182(9) Uani 1 1 d . . . . .
C64 C 0.2259(4) 0.3561(2) 0.3822(3) 0.0199(9) Uani 1 1 d . . . . .
C65 C 0.1349(4) 0.3314(2) 0.4219(3) 0.0204(9) Uani 1 1 d . . . . .
C66 C 0.0289(4) 0.3258(2) 0.3765(3) 0.0291(11) Uani 1 1 d . . . . .
H66 H -0.032532 0.309181 0.404877 0.035 Uiso 1 1 calc R . . . .
C67 C 0.0135(4) 0.3448(3) 0.2892(4) 0.0370(13) Uani 1 1 d . . . . .
H67 H -0.058764 0.340756 0.257333 0.044 Uiso 1 1 calc R . . . .
C68 C 0.1023(4) 0.3695(3) 0.2481(3) 0.0342(12) Uani 1 1 d . . . . .
H68 H 0.091384 0.382202 0.188066 0.041 Uiso 1 1 calc R . . . .
C69 C 0.2069(4) 0.3758(2) 0.2945(3) 0.0273(11) Uani 1 1 d . . . . .
H69 H 0.267233 0.393710 0.266310 0.033 Uiso 1 1 calc R . . . .
C70 C 0.4529(4) 0.4058(2) 0.6354(3) 0.0198(9) Uani 1 1 d . . . . .
H70 H 0.410346 0.371851 0.616335 0.024 Uiso 1 1 calc R . . . .
C71 C 0.5546(6) 0.5700(3) 1.1388(4) 0.0552(19) Uani 1 1 d . . . . .
H71 H 0.613561 0.564076 1.189397 0.066 Uiso 1 1 calc R . . . .
C72 C 0.5954(5) 0.5418(3) 1.0539(3) 0.0510(18) Uani 1 1 d . . . . .
H72A H 0.668199 0.560049 1.040299 0.061 Uiso 1 1 calc R . . . .
H72B H 0.608615 0.498951 1.063705 0.061 Uiso 1 1 calc R . . . .
C73 C 0.5351(5) 0.6351(3) 1.1236(4) 0.0470(15) Uani 1 1 d . . . . .
H73 H 0.573171 0.665805 1.157157 0.056 Uiso 1 1 calc R . . . .
C74 C 0.4481(5) 0.6444(2) 1.0489(4) 0.0380(13) Uani 1 1 d . . . . .
H74 H 0.435270 0.687812 1.040363 0.046 Uiso 1 1 calc R . . . .
C75 C 0.3393(5) 0.6159(3) 1.0701(4) 0.0405(14) Uani 1 1 d . . . . .
H75A H 0.314311 0.633232 1.125491 0.049 Uiso 1 1 calc R . . . .
H75B H 0.279908 0.624260 1.021603 0.049 Uiso 1 1 calc R . . . .
C76 C 0.4897(5) 0.6183(2) 0.9643(4) 0.0370(13) Uani 1 1 d . . . . .
H76A H 0.562124 0.637312 0.951556 0.044 Uiso 1 1 calc R . . . .
H76B H 0.433247 0.626065 0.913530 0.044 Uiso 1 1 calc R . . . .
C77 C 0.4145(4) 0.6237(2) 0.3653(3) 0.0191(9) Uani 1 1 d . . . . .
H77 H 0.361875 0.592553 0.352035 0.023 Uiso 1 1 calc R . . . .
C78 C 0.3814(4) 0.6823(2) 0.3535(3) 0.0245(10) Uani 1 1 d . . . . .
H78 H 0.305774 0.690947 0.331125 0.029 Uiso 1 1 calc R . . . .
C79 C 1.2609(10) 0.5315(5) 0.5771(9) 0.036(2) Uani 0.616(9) 1 d D . P A 1
H79A H 1.307954 0.499703 0.606174 0.043 Uiso 0.616(9) 1 calc R . P A 1
H79B H 1.194683 0.537517 0.612258 0.043 Uiso 0.616(9) 1 calc R . P A 1
C80 C 0.4392(4) 0.4298(2) 0.7184(3) 0.0214(9) Uani 1 1 d . . . . .
H80 H 0.388545 0.411916 0.756136 0.026 Uiso 1 1 calc R . . . .
C81 C 0.4304(4) 0.37847(18) 0.4537(3) 0.0160(8) Uani 1 1 d . . . . .
C4AA C 1.3294(10) 0.5875(5) 0.5796(8) 0.057(2) Uani 0.616(9) 1 d D . P A 1
H4AA H 1.398482 0.581230 0.549060 0.086 Uiso 0.616(9) 1 calc GR . P A 1
H4AB H 1.350170 0.598618 0.641573 0.086 Uiso 0.616(9) 1 calc GR . P A 1
H4AC H 1.284360 0.619254 0.549986 0.086 Uiso 0.616(9) 1 calc GR . P A 1
C4AB C 1.2182(16) 0.5945(8) 0.6157(13) 0.057(2) Uani 0.384(9) 1 d D . P A 2
H4AD H 1.202773 0.628696 0.576719 0.086 Uiso 0.384(9) 1 calc GR . P A 2
H4AE H 1.259613 0.607418 0.671154 0.086 Uiso 0.384(9) 1 calc GR . P A 2
H4AF H 1.146235 0.576216 0.628933 0.086 Uiso 0.384(9) 1 calc GR . P A 2
C79A C 1.2905(17) 0.5489(9) 0.5688(15) 0.036(2) Uani 0.384(9) 1 d D . P A 2
H79C H 1.359480 0.567818 0.548609 0.043 Uiso 0.384(9) 1 calc R . P A 2
H79D H 1.313770 0.515979 0.609494 0.043 Uiso 0.384(9) 1 calc R . P A 2
O9A O 1.220(3) 0.5281(13) 0.495(2) 0.028(3) Uani 0.384(9) 1 d D U P A 2
H9A H 1.259355 0.519846 0.453385 0.042 Uiso 0.384(9) 1 calc GR . P A 2
C83 C 0.0578(15) 0.1674(8) 0.3745(11) 0.085(4) Uani 0.580(9) 1 d D U P B 1
H83A H 0.080895 0.133621 0.413536 0.101 Uiso 0.580(9) 1 calc R . P B 1
H83B H 0.057085 0.203046 0.412505 0.101 Uiso 0.580(9) 1 calc R . P B 1
C85 C 0.2733(17) 0.1644(13) 0.3182(16) 0.131(5) Uani 0.580(9) 1 d D U P B 1
H85A H 0.295299 0.172247 0.381800 0.157 Uiso 0.580(9) 1 calc R . P B 1
H85B H 0.279408 0.121055 0.310962 0.157 Uiso 0.580(9) 1 calc R . P B 1
C84 C 0.1500(15) 0.1762(9) 0.3081(11) 0.100(4) Uani 0.580(9) 1 d D U P B 1
H84A H 0.121981 0.153516 0.254722 0.120 Uiso 0.580(9) 1 calc R . P B 1
H84B H 0.143763 0.218389 0.290772 0.120 Uiso 0.580(9) 1 calc R . P B 1
C87 C 0.480(2) 0.1812(10) 0.2688(12) 0.134(6) Uani 0.580(9) 1 d D U P B 1
H87A H 0.497746 0.178057 0.206603 0.200 Uiso 0.5798 1 calc . . P B 1
H87B H 0.505358 0.145153 0.300731 0.200 Uiso 0.5798 1 calc . . P B 1
H87C H 0.519933 0.215440 0.296324 0.200 Uiso 0.5798 1 calc . . P B 1
C86 C 0.366(2) 0.1880(12) 0.2726(17) 0.132(6) Uani 0.580(9) 1 d D U P B 1
H86A H 0.337990 0.183068 0.209481 0.159 Uiso 0.580(9) 1 calc R . P B 1
H86B H 0.360074 0.230900 0.284071 0.159 Uiso 0.580(9) 1 calc R . P B 1
C82 C -0.0601(17) 0.1565(9) 0.3359(15) 0.124(6) Uani 0.580(9) 1 d D U P B 1
H82A H -0.060506 0.123213 0.294342 0.186 Uiso 0.5798 1 calc . . P B 1
H82B H -0.088969 0.191982 0.304269 0.186 Uiso 0.5798 1 calc . . P B 1
H82C H -0.108675 0.147203 0.383649 0.186 Uiso 0.5798 1 calc . . P B 1
C82A C 0.048(2) 0.1646(13) 0.312(2) 0.124(6) Uani 0.420(9) 1 d D . P B 2
H82D H -0.017976 0.187086 0.329338 0.186 Uiso 0.4202 1 calc . . P B 2
H82E H 0.028950 0.122369 0.309875 0.186 Uiso 0.4202 1 calc . . P B 2
H82F H 0.068010 0.177804 0.253912 0.186 Uiso 0.4202 1 calc . . P B 2
C83A C 0.146(2) 0.1745(10) 0.3795(15) 0.085(4) Uani 0.420(9) 1 d D . P B 2
H83C H 0.130628 0.211540 0.411297 0.101 Uiso 0.420(9) 1 calc R . P B 2
H83D H 0.144981 0.142017 0.423433 0.101 Uiso 0.420(9) 1 calc R . P B 2
C84A C 0.258(2) 0.1783(14) 0.3527(17) 0.100(4) Uani 0.420(9) 1 d D . P B 2
H84C H 0.272487 0.136633 0.336940 0.120 Uiso 0.420(9) 1 calc R . P B 2
H84D H 0.302082 0.183963 0.410837 0.120 Uiso 0.420(9) 1 calc R . P B 2
C85A C 0.330(2) 0.2091(15) 0.294(2) 0.131(5) Uani 0.420(9) 1 d D . P B 2
H85C H 0.326210 0.251911 0.307308 0.157 Uiso 0.420(9) 1 calc R . P B 2
H85D H 0.296725 0.203478 0.232292 0.157 Uiso 0.420(9) 1 calc R . P B 2
C86A C 0.451(2) 0.1919(16) 0.297(2) 0.132(6) Uani 0.420(9) 1 d D . P B 2
H86C H 0.456362 0.149366 0.282796 0.159 Uiso 0.420(9) 1 calc R . P B 2
H86D H 0.485696 0.197387 0.358897 0.159 Uiso 0.420(9) 1 calc R . P B 2
C87A C 0.526(3) 0.2302(12) 0.2288(15) 0.134(6) Uani 0.420(9) 1 d D . P B 2
H87D H 0.474558 0.250370 0.184614 0.200 Uiso 0.4202 1 calc . . P B 2
H87E H 0.575379 0.203186 0.198498 0.200 Uiso 0.4202 1 calc . . P B 2
H87F H 0.573033 0.259474 0.262583 0.200 Uiso 0.4202 1 calc . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C35 1.899(5) . ?
Br2 C65 1.895(4) . ?
N1 H1 0.8800 . ?
N1 C5 1.352(5) . ?
N1 C3AA 1.420(5) . ?
O2 C11 1.222(5) . ?
O3 C21 1.193(6) . ?
O4 C5 1.233(5) . ?
O5 C55 1.214(5) . ?
O6 C44 1.232(5) . ?
O7 C50 1.225(5) . ?
O9 H9 0.8400 . ?
O9 C79 1.425(16) . ?
O10 H10A 0.8710 . ?
O10 H10B 0.8701 . ?
C0AA H0AA 0.9500 . ?
C0AA C3AA 1.385(6) . ?
C0AA C7 1.382(6) . ?
N2 H2 0.8800 . ?
N2 C11 1.353(5) . ?
N2 C12 1.410(6) . ?
C3 C9 1.472(6) . ?
C3 C29 1.178(6) . ?
C4 H4 0.9500 . ?
C4 C3AA 1.394(6) . ?
C4 C36 1.386(6) . ?
N5 H5 0.8800 . ?
N5 C44 1.352(5) . ?
N5 C45 1.423(5) . ?
C6 C48 1.539(5) . ?
C6 C49 1.568(5) . ?
C6 C57 1.545(6) . ?
C6 C81 1.479(6) . ?
N7 H7A 0.8800 . ?
N7 C50 1.349(5) . ?
N7 C51 1.415(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.524(8) . ?
C1 C17 1.532(7) . ?
C2 H2A 1.0000 . ?
C2 C2AA 1.522(6) . ?
C2 C39 1.517(9) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C1AA 1.541(6) . ?
C1AA C5 1.521(6) . ?
C1AA C18 1.545(6) . ?
C1AA C37 1.537(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C8 C9 1.543(6) . ?
C8 C36 1.396(6) . ?
C9 C10 1.569(6) . ?
C9 C23 1.547(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.534(6) . ?
C10 C21 1.543(6) . ?
C12 C13 1.369(7) . ?
C12 C20 1.372(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.344(10) . ?
C15 H15 0.9500 . ?
C15 C19 1.361(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(8) . ?
C16 C38 1.522(8) . ?
C17 H17 1.0000 . ?
C17 C18 1.541(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.368(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.499(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.383(6) . ?
C23 C28 1.396(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.445(6) . ?
C30 C31 1.390(7) . ?
C30 C35 1.399(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.354(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(7) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.536(6) . ?
C38 H38 1.0000 . ?
C38 C39 1.528(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.577(10) . ?
C40 C71 1.515(11) . ?
C41 H41 1.0000 . ?
C41 C42 1.552(7) . ?
C41 C75 1.477(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.519(7) . ?
C43 C44 1.525(6) . ?
C43 C72 1.521(6) . ?
C43 C76 1.552(7) . ?
C45 C46 1.376(6) . ?
C45 C80 1.394(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(6) . ?
C48 C70 1.388(6) . ?
C49 H49 1.0000 . ?
C49 C50 1.532(6) . ?
C49 C55 1.529(6) . ?
C51 C52 1.382(6) . ?
C51 C77 1.396(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.377(7) . ?
C54 H54 0.9500 . ?
C54 C78 1.375(7) . ?
C55 C56 1.495(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.387(6) . ?
C57 C62 1.400(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.383(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.369(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.431(6) . ?
C63 C81 1.195(6) . ?
C64 C65 1.390(6) . ?
C64 C69 1.397(6) . ?
C65 C66 1.385(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.384(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.377(7) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C70 C80 1.387(6) . ?
C71 H71 1.0000 . ?
C71 C72 1.544(8) . ?
C71 C73 1.506(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73 0.9500 . ?
C73 C74 1.479(9) . ?
C74 H74 1.0000 . ?
C74 C75 1.495(8) . ?
C74 C76 1.525(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77 0.9500 . ?
C77 C78 1.387(6) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C4AA 1.502(13) . ?
C80 H80 0.9500 . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
C4AB H4AD 0.9800 . ?
C4AB H4AE 0.9800 . ?
C4AB H4AF 0.9800 . ?
C4AB C79A 1.55(2) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A O9A 1.42(2) . ?
O9A H9A 0.8400 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.551(18) . ?
C83 C82 1.49(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C84 1.48(2) . ?
C85 C86 1.45(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C86 1.36(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C82A C83A 1.49(2) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C83A C84A 1.42(2) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A C85A 1.45(2) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C86A 1.48(2) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C86A C87A 1.66(2) . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 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
C5 N1 H1 117.2 . . ?
C5 N1 C3AA 125.7(3) . . ?
C3AA N1 H1 117.2 . . ?
C79 O9 H9 109.5 . . ?
H10A O10 H10B 109.4 . . ?
C3AA C0AA H0AA 120.0 . . ?
C7 C0AA H0AA 120.0 . . ?
C7 C0AA C3AA 120.0(4) . . ?
C11 N2 H2 115.9 . . ?
C11 N2 C12 128.1(4) . . ?
C12 N2 H2 115.9 . . ?
C29 C3 C9 178.4(4) . . ?
C3AA C4 H4 119.8 . . ?
C36 C4 H4 119.8 . . ?
C36 C4 C3AA 120.4(4) . . ?
C44 N5 H5 117.2 . . ?
C44 N5 C45 125.6(4) . . ?
C45 N5 H5 117.2 . . ?
C48 C6 C49 111.5(3) . . ?
C48 C6 C57 110.6(3) . . ?
C57 C6 C49 106.1(3) . . ?
C81 C6 C48 108.2(3) . . ?
C81 C6 C49 109.4(3) . . ?
C81 C6 C57 111.1(3) . . ?
C50 N7 H7A 115.7 . . ?
C50 N7 C51 128.5(3) . . ?
C51 N7 H7A 115.7 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C2 C1 C17 109.3(5) . . ?
C17 C1 H1A 109.8 . . ?
C17 C1 H1B 109.8 . . ?
C1 C2 H2A 109.2 . . ?
C2AA C2 C1 108.7(5) . . ?
C2AA C2 H2A 109.2 . . ?
C39 C2 C1 110.3(4) . . ?
C39 C2 H2A 109.2 . . ?
C39 C2 C2AA 110.2(5) . . ?
C2 C2AA H2AA 109.6 . . ?
C2 C2AA H2AB 109.6 . . ?
C2 C2AA C1AA 110.4(4) . . ?
H2AA C2AA H2AB 108.1 . . ?
C1AA C2AA H2AA 109.6 . . ?
C1AA C2AA H2AB 109.6 . . ?
C2AA C1AA C18 108.1(4) . . ?
C5 C1AA C2AA 109.2(3) . . ?
C5 C1AA C18 109.9(4) . . ?
C5 C1AA C37 110.9(3) . . ?
C37 C1AA C2AA 109.0(4) . . ?
C37 C1AA C18 109.6(4) . . ?
N1 C5 C1AA 115.8(3) . . ?
O4 C5 N1 121.4(4) . . ?
O4 C5 C1AA 122.8(4) . . ?
C0AA C3AA N1 123.4(4) . . ?
C0AA C3AA C4 119.1(4) . . ?
C4 C3AA N1 117.5(4) . . ?
C0AA C7 H7 119.1 . . ?
C0AA C7 C8 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 122.8(4) . . ?
C7 C8 C36 117.7(4) . . ?
C36 C8 C9 119.4(4) . . ?
C3 C9 C8 109.6(3) . . ?
C3 C9 C10 109.2(3) . . ?
C3 C9 C23 110.9(3) . . ?
C8 C9 C10 111.1(3) . . ?
C8 C9 C23 109.2(3) . . ?
C23 C9 C10 106.9(3) . . ?
C9 C10 H10 107.8 . . ?
C11 C10 C9 113.4(3) . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C21 109.1(3) . . ?
C21 C10 C9 110.8(3) . . ?
C21 C10 H10 107.8 . . ?
O2 C11 N2 124.8(4) . . ?
O2 C11 C10 122.7(4) . . ?
N2 C11 C10 112.6(3) . . ?
C13 C12 N2 124.8(4) . . ?
C13 C12 C20 118.1(5) . . ?
C20 C12 N2 117.1(4) . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(6) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 118.6 . . ?
C15 C14 C13 122.8(6) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C19 118.0(5) . . ?
C19 C15 H15 121.0 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 C38 110.6(4) . . ?
C38 C16 H16A 109.5 . . ?
C38 C16 H16B 109.5 . . ?
C1 C17 H17 109.5 . . ?
C1 C17 C18 109.6(4) . . ?
C16 C17 C1 109.0(5) . . ?
C16 C17 H17 109.5 . . ?
C16 C17 C18 109.7(4) . . ?
C18 C17 H17 109.5 . . ?
C1AA C18 H18A 109.9 . . ?
C1AA C18 H18B 109.9 . . ?
C17 C18 C1AA 108.9(4) . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C15 C19 H19 119.8 . . ?
C15 C19 C20 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C12 C20 H20 119.2 . . ?
C19 C20 C12 121.7(6) . . ?
C19 C20 H20 119.2 . . ?
O3 C21 C10 121.6(4) . . ?
O3 C21 C22 121.5(4) . . ?
C22 C21 C10 116.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C9 121.6(4) . . ?
C24 C23 C28 118.6(4) . . ?
C28 C23 C9 119.8(4) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 118.9(4) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
C3 C29 C30 173.9(5) . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 C35 118.0(4) . . ?
C35 C30 C29 122.5(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.3(6) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C30 C35 Br1 120.3(4) . . ?
C34 C35 Br1 118.2(4) . . ?
C34 C35 C30 121.5(5) . . ?
C4 C36 C8 120.9(4) . . ?
C4 C36 H36 119.5 . . ?
C8 C36 H36 119.5 . . ?
C1AA C37 H37A 109.8 . . ?
C1AA C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 C1AA 109.6(4) . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C16 C38 C37 108.9(4) . . ?
C16 C38 H38 109.5 . . ?
C16 C38 C39 109.5(5) . . ?
C37 C38 H38 109.5 . . ?
C39 C38 C37 109.9(4) . . ?
C39 C38 H38 109.5 . . ?
C2 C39 C38 109.0(4) . . ?
C2 C39 H39A 109.9 . . ?
C2 C39 H39B 109.9 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C71 C40 H40A 109.9 . . ?
C71 C40 H40B 109.9 . . ?
C71 C40 C41 109.1(5) . . ?
C40 C41 H41 110.5 . . ?
C42 C41 C40 106.4(5) . . ?
C42 C41 H41 110.5 . . ?
C75 C41 C40 108.9(5) . . ?
C75 C41 H41 110.5 . . ?
C75 C41 C42 109.8(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 C41 110.9(4) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C42 C43 C44 114.2(4) . . ?
C42 C43 C72 110.4(5) . . ?
C42 C43 C76 107.6(4) . . ?
C44 C43 C76 107.5(4) . . ?
C72 C43 C44 109.8(4) . . ?
C72 C43 C76 107.1(4) . . ?
O6 C44 N5 122.1(4) . . ?
O6 C44 C43 121.9(4) . . ?
N5 C44 C43 116.1(4) . . ?
C46 C45 N5 123.2(4) . . ?
C46 C45 C80 120.0(4) . . ?
C80 C45 N5 116.8(4) . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C6 122.6(4) . . ?
C70 C48 C6 119.2(4) . . ?
C70 C48 C47 118.1(4) . . ?
C6 C49 H49 107.5 . . ?
C50 C49 C6 113.2(3) . . ?
C50 C49 H49 107.5 . . ?
C55 C49 C6 111.5(3) . . ?
C55 C49 H49 107.5 . . ?
C55 C49 C50 109.4(3) . . ?
O7 C50 N7 124.4(4) . . ?
O7 C50 C49 122.1(4) . . ?
N7 C50 C49 113.4(3) . . ?
C52 C51 N7 117.6(4) . . ?
C52 C51 C77 119.6(4) . . ?
C77 C51 N7 122.7(4) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.2 . . ?
C78 C54 C53 119.6(4) . . ?
C78 C54 H54 120.2 . . ?
O5 C55 C49 121.8(4) . . ?
O5 C55 C56 121.7(4) . . ?
C56 C55 C49 116.5(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C6 120.8(4) . . ?
C58 C57 C62 119.0(4) . . ?
C62 C57 C6 120.1(4) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.5(4) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.1(4) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 119.9(4) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.5(4) . . ?
C62 C61 H61 119.7 . . ?
C57 C62 H62 120.0 . . ?
C61 C62 C57 119.9(4) . . ?
C61 C62 H62 120.0 . . ?
C81 C63 C64 169.2(5) . . ?
C65 C64 C63 124.0(4) . . ?
C65 C64 C69 117.8(4) . . ?
C69 C64 C63 118.2(4) . . ?
C64 C65 Br2 119.9(3) . . ?
C66 C65 Br2 118.5(4) . . ?
C66 C65 C64 121.6(4) . . ?
C65 C66 H66 120.4 . . ?
C67 C66 C65 119.2(5) . . ?
C67 C66 H66 120.4 . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.5(5) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.8(5) . . ?
C69 C68 H68 120.1 . . ?
C64 C69 H69 119.4 . . ?
C68 C69 C64 121.2(5) . . ?
C68 C69 H69 119.4 . . ?
C48 C70 H70 119.4 . . ?
C80 C70 C48 121.1(4) . . ?
C80 C70 H70 119.4 . . ?
C40 C71 H71 109.6 . . ?
C40 C71 C72 107.1(6) . . ?
C72 C71 H71 109.6 . . ?
C73 C71 C40 111.7(5) . . ?
C73 C71 H71 109.6 . . ?
C73 C71 C72 109.4(6) . . ?
C43 C72 C71 110.5(4) . . ?
C43 C72 H72A 109.5 . . ?
C43 C72 H72B 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C71 C73 H73 125.0 . . ?
C74 C73 C71 110.1(5) . . ?
C74 C73 H73 125.0 . . ?
C73 C74 H74 109.1 . . ?
C73 C74 C75 109.5(5) . . ?
C73 C74 C76 109.5(5) . . ?
C75 C74 H74 109.1 . . ?
C75 C74 C76 110.7(5) . . ?
C76 C74 H74 109.1 . . ?
C41 C75 C74 111.7(5) . . ?
C41 C75 H75A 109.3 . . ?
C41 C75 H75B 109.3 . . ?
C74 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
H75A C75 H75B 107.9 . . ?
C43 C76 H76A 109.7 . . ?
C43 C76 H76B 109.7 . . ?
C74 C76 C43 109.8(4) . . ?
C74 C76 H76A 109.7 . . ?
C74 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C51 C77 H77 120.5 . . ?
C78 C77 C51 119.0(4) . . ?
C78 C77 H77 120.5 . . ?
C54 C78 C77 121.3(4) . . ?
C54 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
O9 C79 H79A 108.6 . . ?
O9 C79 H79B 108.6 . . ?
O9 C79 C4AA 114.8(13) . . ?
H79A C79 H79B 107.5 . . ?
C4AA C79 H79A 108.6 . . ?
C4AA C79 H79B 108.6 . . ?
C45 C80 H80 120.1 . . ?
C70 C80 C45 119.7(4) . . ?
C70 C80 H80 120.1 . . ?
C63 C81 C6 174.6(4) . . ?
C79 C4AA H4AA 109.5 . . ?
C79 C4AA H4AB 109.5 . . ?
C79 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
H4AD C4AB H4AE 109.5 . . ?
H4AD C4AB H4AF 109.5 . . ?
H4AE C4AB H4AF 109.5 . . ?
C79A C4AB H4AD 109.5 . . ?
C79A C4AB H4AE 109.5 . . ?
C79A C4AB H4AF 109.5 . . ?
C4AB C79A H79C 110.7 . . ?
C4AB C79A H79D 110.7 . . ?
H79C C79A H79D 108.8 . . ?
O9A C79A C4AB 105(2) . . ?
O9A C79A H79C 110.7 . . ?
O9A C79A H79D 110.7 . . ?
C79A O9A H9A 109.5 . . ?
H83A C83 H83B 107.3 . . ?
C84 C83 H83A 108.1 . . ?
C84 C83 H83B 108.1 . . ?
C82 C83 H83A 108.1 . . ?
C82 C83 H83B 108.1 . . ?
C82 C83 C84 117.0(15) . . ?
H85A C85 H85B 105.6 . . ?
C84 C85 H85A 104.3 . . ?
C84 C85 H85B 104.3 . . ?
C86 C85 H85A 104.3 . . ?
C86 C85 H85B 104.3 . . ?
C86 C85 C84 132(2) . . ?
C83 C84 H84A 104.7 . . ?
C83 C84 H84B 104.7 . . ?
C85 C84 C83 130.4(17) . . ?
C85 C84 H84A 104.7 . . ?
C85 C84 H84B 104.7 . . ?
H84A C84 H84B 105.7 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
C85 C86 H86A 101.9 . . ?
C85 C86 H86B 101.9 . . ?
C87 C86 C85 140(3) . . ?
C87 C86 H86A 101.9 . . ?
C87 C86 H86B 101.9 . . ?
H86A C86 H86B 104.7 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C83A C82A H82D 109.5 . . ?
C83A C82A H82E 109.5 . . ?
C83A C82A H82F 109.5 . . ?
C82A C83A H83C 107.2 . . ?
C82A C83A H83D 107.2 . . ?
H83C C83A H83D 106.8 . . ?
C84A C83A C82A 121(2) . . ?
C84A C83A H83C 107.2 . . ?
C84A C83A H83D 107.2 . . ?
C83A C84A H84C 101.0 . . ?
C83A C84A H84D 101.0 . . ?
C83A C84A C85A 144(3) . . ?
H84C C84A H84D 104.4 . . ?
C85A C84A H84C 101.0 . . ?
C85A C84A H84D 101.0 . . ?
C84A C85A H85C 107.9 . . ?
C84A C85A H85D 107.9 . . ?
C84A C85A C86A 118(3) . . ?
H85C C85A H85D 107.2 . . ?
C86A C85A H85C 107.9 . . ?
C86A C85A H85D 107.9 . . ?
C85A C86A H86C 108.8 . . ?
C85A C86A H86D 108.8 . . ?
C85A C86A C87A 114(3) . . ?
H86C C86A H86D 107.7 . . ?
C87A C86A H86C 108.8 . . ?
C87A C86A H86D 108.8 . . ?
C86A C87A H87D 109.5 . . ?
C86A C87A H87E 109.5 . . ?
C86A C87A H87F 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 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
Br2 C65 C66 C67 -178.2(4) . . . . ?
C0AA C7 C8 C9 -178.7(4) . . . . ?
C0AA C7 C8 C36 -2.1(6) . . . . ?
N2 C12 C13 C14 180.0(6) . . . . ?
N2 C12 C20 C19 -179.6(6) . . . . ?
C3 C9 C10 C11 70.5(4) . . . . ?
C3 C9 C10 C21 -52.6(4) . . . . ?
C3 C9 C23 C24 1.4(5) . . . . ?
C3 C9 C23 C28 179.1(4) . . . . ?
N5 C45 C46 C47 -176.2(4) . . . . ?
N5 C45 C80 C70 175.6(4) . . . . ?
C6 C48 C70 C80 178.6(4) . . . . ?
C6 C49 C50 O7 -45.7(5) . . . . ?
C6 C49 C50 N7 136.4(4) . . . . ?
C6 C49 C55 O5 74.5(5) . . . . ?
C6 C49 C55 C56 -106.9(4) . . . . ?
C6 C57 C58 C59 176.1(4) . . . . ?
C6 C57 C62 C61 -177.5(4) . . . . ?
N7 C51 C52 C53 177.4(4) . . . . ?
N7 C51 C77 C78 -176.8(4) . . . . ?
C1 C2 C2AA C1AA -61.4(6) . . . . ?
C1 C2 C39 C38 60.0(5) . . . . ?
C1 C17 C18 C1AA 60.5(6) . . . . ?
C2 C1 C17 C16 59.1(5) . . . . ?
C2 C1 C17 C18 -61.0(6) . . . . ?
C2 C2AA C1AA C5 -179.5(4) . . . . ?
C2 C2AA C1AA C18 60.9(5) . . . . ?
C2 C2AA C1AA C37 -58.2(5) . . . . ?
C2AA C2 C39 C38 -60.1(6) . . . . ?
C2AA C1AA C5 N1 175.3(4) . . . . ?
C2AA C1AA C5 O4 -3.7(6) . . . . ?
C2AA C1AA C18 C17 -59.7(5) . . . . ?
C2AA C1AA C37 C38 58.2(5) . . . . ?
C1AA C37 C38 C16 59.9(5) . . . . ?
C1AA C37 C38 C39 -60.1(6) . . . . ?
C5 N1 C3AA C0AA -34.5(7) . . . . ?
C5 N1 C3AA C4 148.2(4) . . . . ?
C5 C1AA C18 C17 -178.8(4) . . . . ?
C5 C1AA C37 C38 178.5(4) . . . . ?
C3AA N1 C5 O4 -0.8(7) . . . . ?
C3AA N1 C5 C1AA -179.9(4) . . . . ?
C3AA C0AA C7 C8 1.1(6) . . . . ?
C3AA C4 C36 C8 -0.2(7) . . . . ?
C7 C0AA C3AA N1 -176.9(4) . . . . ?
C7 C0AA C3AA C4 0.3(6) . . . . ?
C7 C8 C9 C3 -150.8(4) . . . . ?
C7 C8 C9 C10 -30.1(5) . . . . ?
C7 C8 C9 C23 87.6(5) . . . . ?
C7 C8 C36 C4 1.6(6) . . . . ?
C8 C9 C10 C11 -50.4(4) . . . . ?
C8 C9 C10 C21 -173.5(3) . . . . ?
C8 C9 C23 C24 122.2(4) . . . . ?
C8 C9 C23 C28 -60.1(5) . . . . ?
C9 C8 C36 C4 178.3(4) . . . . ?
C9 C10 C11 O2 -42.7(5) . . . . ?
C9 C10 C11 N2 138.7(4) . . . . ?
C9 C10 C21 O3 85.5(5) . . . . ?
C9 C10 C21 C22 -93.6(5) . . . . ?
C9 C23 C24 C25 175.7(4) . . . . ?
C9 C23 C28 C27 -174.7(4) . . . . ?
C10 C9 C23 C24 -117.5(4) . . . . ?
C10 C9 C23 C28 60.2(5) . . . . ?
C11 N2 C12 C13 -0.7(8) . . . . ?
C11 N2 C12 C20 179.8(5) . . . . ?
C11 C10 C21 O3 -40.1(6) . . . . ?
C11 C10 C21 C22 140.8(4) . . . . ?
C12 N2 C11 O2 0.0(7) . . . . ?
C12 N2 C11 C10 178.6(4) . . . . ?
C12 C13 C14 C15 -1.1(13) . . . . ?
C13 C12 C20 C19 0.8(9) . . . . ?
C13 C14 C15 C19 2.3(13) . . . . ?
C14 C15 C19 C20 -1.9(11) . . . . ?
C15 C19 C20 C12 0.4(11) . . . . ?
C16 C17 C18 C1AA -59.1(5) . . . . ?
C16 C38 C39 C2 -59.1(5) . . . . ?
C17 C1 C2 C2AA 60.7(6) . . . . ?
C17 C1 C2 C39 -60.2(6) . . . . ?
C17 C16 C38 C37 -60.4(5) . . . . ?
C17 C16 C38 C39 59.9(5) . . . . ?
C18 C1AA C5 N1 -66.2(5) . . . . ?
C18 C1AA C5 O4 114.8(4) . . . . ?
C18 C1AA C37 C38 -59.9(5) . . . . ?
C20 C12 C13 C14 -0.5(10) . . . . ?
C21 C10 C11 O2 81.3(5) . . . . ?
C21 C10 C11 N2 -97.3(4) . . . . ?
C23 C9 C10 C11 -169.5(3) . . . . ?
C23 C9 C10 C21 67.5(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C24 C23 C28 C27 3.0(6) . . . . ?
C24 C25 C26 C27 1.4(8) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C26 C27 C28 C23 -1.8(7) . . . . ?
C28 C23 C24 C25 -2.1(6) . . . . ?
C29 C30 C31 C32 -179.4(4) . . . . ?
C29 C30 C35 Br1 -1.2(6) . . . . ?
C29 C30 C35 C34 179.0(4) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C31 C30 C35 Br1 178.7(3) . . . . ?
C31 C30 C35 C34 -1.2(7) . . . . ?
C31 C32 C33 C34 -0.2(9) . . . . ?
C32 C33 C34 C35 -0.3(9) . . . . ?
C33 C34 C35 Br1 -178.8(5) . . . . ?
C33 C34 C35 C30 1.0(8) . . . . ?
C35 C30 C31 C32 0.7(7) . . . . ?
C36 C4 C3AA N1 176.6(4) . . . . ?
C36 C4 C3AA C0AA -0.8(7) . . . . ?
C36 C8 C9 C3 32.7(5) . . . . ?
C36 C8 C9 C10 153.4(4) . . . . ?
C36 C8 C9 C23 -89.0(4) . . . . ?
C37 C1AA C5 N1 55.1(5) . . . . ?
C37 C1AA C5 O4 -123.9(4) . . . . ?
C37 C1AA C18 C17 59.1(5) . . . . ?
C37 C38 C39 C2 60.5(6) . . . . ?
C38 C16 C17 C1 -59.6(5) . . . . ?
C38 C16 C17 C18 60.4(5) . . . . ?
C39 C2 C2AA C1AA 59.6(6) . . . . ?
C40 C41 C42 C43 -59.1(6) . . . . ?
C40 C41 C75 C74 59.0(6) . . . . ?
C40 C71 C72 C43 61.8(7) . . . . ?
C40 C71 C73 C74 -58.4(6) . . . . ?
C41 C40 C71 C72 -64.7(6) . . . . ?
C41 C40 C71 C73 54.9(6) . . . . ?
C41 C42 C43 C44 -178.0(5) . . . . ?
C41 C42 C43 C72 57.7(7) . . . . ?
C41 C42 C43 C76 -58.8(6) . . . . ?
C42 C41 C75 C74 -57.1(7) . . . . ?
C42 C43 C44 O6 -156.5(5) . . . . ?
C42 C43 C44 N5 23.5(6) . . . . ?
C42 C43 C72 C71 -58.3(7) . . . . ?
C42 C43 C76 C74 58.9(6) . . . . ?
C44 N5 C45 C46 -42.8(7) . . . . ?
C44 N5 C45 C80 140.3(5) . . . . ?
C44 C43 C72 C71 175.0(5) . . . . ?
C44 C43 C76 C74 -177.7(4) . . . . ?
C45 N5 C44 O6 0.9(7) . . . . ?
C45 N5 C44 C43 -179.1(4) . . . . ?
C45 C46 C47 C48 0.5(7) . . . . ?
C46 C45 C80 C70 -1.3(7) . . . . ?
C46 C47 C48 C6 -179.2(4) . . . . ?
C46 C47 C48 C70 -0.9(6) . . . . ?
C47 C48 C70 C80 0.1(6) . . . . ?
C48 C6 C49 C50 -56.4(4) . . . . ?
C48 C6 C49 C55 179.7(3) . . . . ?
C48 C6 C57 C58 144.9(4) . . . . ?
C48 C6 C57 C62 -38.5(5) . . . . ?
C48 C70 C80 C45 1.0(7) . . . . ?
C49 C6 C48 C47 -25.3(5) . . . . ?
C49 C6 C48 C70 156.3(4) . . . . ?
C49 C6 C57 C58 -94.1(4) . . . . ?
C49 C6 C57 C62 82.5(4) . . . . ?
C50 N7 C51 C52 165.5(4) . . . . ?
C50 N7 C51 C77 -15.8(6) . . . . ?
C50 C49 C55 O5 -51.6(5) . . . . ?
C50 C49 C55 C56 127.0(4) . . . . ?
C51 N7 C50 O7 3.1(7) . . . . ?
C51 N7 C50 C49 -179.0(4) . . . . ?
C51 C52 C53 C54 -0.3(7) . . . . ?
C51 C77 C78 C54 -1.0(7) . . . . ?
C52 C51 C77 C78 1.8(6) . . . . ?
C52 C53 C54 C78 1.2(7) . . . . ?
C53 C54 C78 C77 -0.5(7) . . . . ?
C55 C49 C50 O7 79.4(5) . . . . ?
C55 C49 C50 N7 -98.6(4) . . . . ?
C57 C6 C48 C47 92.5(5) . . . . ?
C57 C6 C48 C70 -85.9(4) . . . . ?
C57 C6 C49 C50 -176.8(3) . . . . ?
C57 C6 C49 C55 59.3(4) . . . . ?
C57 C58 C59 C60 1.8(7) . . . . ?
C58 C57 C62 C61 -0.8(6) . . . . ?
C58 C59 C60 C61 -1.5(7) . . . . ?
C59 C60 C61 C62 0.1(7) . . . . ?
C60 C61 C62 C57 1.1(7) . . . . ?
C62 C57 C58 C59 -0.6(6) . . . . ?
C63 C64 C65 Br2 -2.7(6) . . . . ?
C63 C64 C65 C66 178.5(4) . . . . ?
C63 C64 C69 C68 -179.7(5) . . . . ?
C64 C65 C66 C67 0.6(7) . . . . ?
C65 C64 C69 C68 -1.6(7) . . . . ?
C65 C66 C67 C68 -0.6(8) . . . . ?
C66 C67 C68 C69 -0.4(9) . . . . ?
C67 C68 C69 C64 1.6(8) . . . . ?
C69 C64 C65 Br2 179.3(4) . . . . ?
C69 C64 C65 C66 0.5(7) . . . . ?
C71 C40 C41 C42 63.6(6) . . . . ?
C71 C40 C41 C75 -54.8(6) . . . . ?
C71 C73 C74 C75 59.9(6) . . . . ?
C71 C73 C74 C76 -61.6(6) . . . . ?
C72 C43 C44 O6 -31.9(6) . . . . ?
C72 C43 C44 N5 148.1(5) . . . . ?
C72 C43 C76 C74 -59.8(6) . . . . ?
C72 C71 C73 C74 59.9(7) . . . . ?
C73 C71 C72 C43 -59.4(7) . . . . ?
C73 C74 C75 C41 -62.4(6) . . . . ?
C73 C74 C76 C43 62.0(6) . . . . ?
C75 C41 C42 C43 58.7(7) . . . . ?
C75 C74 C76 C43 -58.8(6) . . . . ?
C76 C43 C44 O6 84.2(5) . . . . ?
C76 C43 C44 N5 -95.8(5) . . . . ?
C76 C43 C72 C71 58.6(7) . . . . ?
C76 C74 C75 C41 58.4(6) . . . . ?
C77 C51 C52 C53 -1.2(7) . . . . ?
C80 C45 C46 C47 0.6(7) . . . . ?
C81 C6 C48 C47 -145.6(4) . . . . ?
C81 C6 C48 C70 36.0(5) . . . . ?
C81 C6 C49 C50 63.3(4) . . . . ?
C81 C6 C49 C55 -60.6(4) . . . . ?
C81 C6 C57 C58 24.7(5) . . . . ?
C81 C6 C57 C62 -158.7(4) . . . . ?
C81 C63 C64 C65 -153(2) . . . . ?
C81 C63 C64 C69 25(3) . . . . ?
C84 C85 C86 C87 -176(3) . . . . ?
C86 C85 C84 C83 -157(2) . . . . ?
C82 C83 C84 C85 -153(2) . . . . ?
C82A C83A C84A C85A 55(6) . . . . ?
C83A C84A C85A C86A 180(4) . . . . ?
C84A C85A C86A C87A -179(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
