# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_Compound_LB162
_database_code_depnum_ccdc_archive 'CCDC 2165903'
loop_
_audit_author_name
_audit_author_address
'Cristina Faggi'
;University of Florence Department of Chemistry
Italy
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2x(C30 H28 Br N3 O2)'
_chemical_formula_sum            'C60 H56 Br2 N6 O4'
_chemical_formula_weight         1084.92

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'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6503(2)
_cell_length_b                   12.2687(2)
_cell_length_c                   22.1064(4)
_cell_angle_alpha                81.6580(10)
_cell_angle_beta                 84.8990(10)
_cell_angle_gamma                77.1320(10)
_cell_volume                     2520.25(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      4.05
_cell_measurement_theta_max      68.46

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   0.7610
_exptl_transmission_factor_max   0.9054
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   X-Ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43937
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.023
_diffrn_reflns_theta_max         68.556
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9157
_reflns_number_gt                7688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR2019
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+1.5035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00110(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9157
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.25288(16) 0.13007(12) 0.87603(7) 0.0132(3) Uani 1 1 d . . . . .
N2A N 0.23633(17) 0.21321(13) 0.66078(7) 0.0152(3) Uani 1 1 d . . . . .
N3A N 0.17045(18) 0.12441(14) 0.56790(8) 0.0205(3) Uani 1 1 d . . . . .
O1A O 0.39695(15) -0.04802(12) 0.88060(6) 0.0234(3) Uani 1 1 d . . . . .
O2A O 0.27483(15) 0.33615(11) 0.72174(6) 0.0183(3) Uani 1 1 d . . . . .
Br1A Br 0.94009(2) 0.04802(2) 0.67262(2) 0.02226(10) Uani 1 1 d . . . . .
C1A C 0.17431(19) 0.21618(14) 0.83074(8) 0.0117(3) Uani 1 1 d . . . . .
H1A H 0.212003 0.286654 0.826780 0.014 Uiso 1 1 calc R U . . .
C2A C 0.20591(18) 0.16382(14) 0.76986(8) 0.0114(3) Uani 1 1 d . . . . .
H2A H 0.118197 0.140107 0.760654 0.014 Uiso 1 1 calc R U . . .
C3A C 0.32454(19) 0.05563(14) 0.78230(8) 0.0128(3) Uani 1 1 d . . . . .
H3A H 0.293350 -0.009178 0.768969 0.015 Uiso 1 1 calc R U . . .
C4A C 0.32913(19) 0.03752(15) 0.85209(8) 0.0144(4) Uani 1 1 d . . . . .
C5A C 0.47308(19) 0.05899(14) 0.75441(8) 0.0126(3) Uani 1 1 d . . . . .
C6A C 0.5444(2) 0.14258(15) 0.76306(8) 0.0151(4) Uani 1 1 d . . . . .
H6A H 0.497701 0.201380 0.786042 0.018 Uiso 1 1 calc R U . . .
C7A C 0.6824(2) 0.14103(15) 0.73859(8) 0.0158(4) Uani 1 1 d . . . . .
H7A H 0.729735 0.198524 0.744319 0.019 Uiso 1 1 calc R U . . .
C8A C 0.74981(19) 0.05404(16) 0.70562(8) 0.0154(4) Uani 1 1 d . . . . .
C9A C 0.6822(2) -0.03034(16) 0.69631(9) 0.0181(4) Uani 1 1 d . . . . .
H9A H 0.729612 -0.089313 0.673580 0.022 Uiso 1 1 calc R U . . .
C10A C 0.5440(2) -0.02699(15) 0.72085(8) 0.0158(4) Uani 1 1 d . . . . .
H10A H 0.496855 -0.084337 0.714663 0.019 Uiso 1 1 calc R U . . .
C11A C 0.2657(2) 0.14768(16) 0.94108(8) 0.0164(4) Uani 1 1 d . . . . .
C12A C 0.2086(2) 0.05771(17) 0.98532(9) 0.0221(4) Uani 1 1 d . . . . .
H12A H 0.217248 0.069690 1.027581 0.033 Uiso 1 1 calc R U . . .
H12B H 0.108266 0.062981 0.978432 0.033 Uiso 1 1 calc R U . . .
H12C H 0.263734 -0.017184 0.978301 0.033 Uiso 1 1 calc R U . . .
C13A C 0.4230(2) 0.1420(2) 0.95036(10) 0.0280(5) Uani 1 1 d . . . . .
H13A H 0.433362 0.153302 0.992567 0.042 Uiso 1 1 calc R U . . .
H13B H 0.479499 0.067983 0.942478 0.042 Uiso 1 1 calc R U . . .
H13C H 0.456569 0.201021 0.921948 0.042 Uiso 1 1 calc R U . . .
C14A C 0.1814(2) 0.26448(17) 0.95315(9) 0.0223(4) Uani 1 1 d . . . . .
H14A H 0.190616 0.274813 0.995630 0.033 Uiso 1 1 calc R U . . .
H14B H 0.218745 0.322370 0.925340 0.033 Uiso 1 1 calc R U . . .
H14C H 0.080783 0.271082 0.946211 0.033 Uiso 1 1 calc R U . . .
C15A C 0.01413(19) 0.24312(14) 0.84545(8) 0.0123(3) Uani 1 1 d . . . . .
C16A C -0.05864(19) 0.15880(14) 0.86896(8) 0.0139(4) Uani 1 1 d . . . . .
H16A H -0.007290 0.083199 0.877474 0.017 Uiso 1 1 calc R U . . .
C17A C -0.2057(2) 0.18390(16) 0.88016(8) 0.0177(4) Uani 1 1 d . . . . .
H17A H -0.254116 0.125694 0.896556 0.021 Uiso 1 1 calc R U . . .
C18A C -0.2820(2) 0.29417(17) 0.86736(9) 0.0199(4) Uani 1 1 d . . . . .
H18A H -0.382344 0.311689 0.875172 0.024 Uiso 1 1 calc R U . . .
C19A C -0.2105(2) 0.37824(16) 0.84314(9) 0.0211(4) Uani 1 1 d . . . . .
H19A H -0.262347 0.453509 0.833880 0.025 Uiso 1 1 calc R U . . .
C20A C -0.0628(2) 0.35324(15) 0.83221(8) 0.0173(4) Uani 1 1 d . . . . .
H20A H -0.014674 0.411520 0.815704 0.021 Uiso 1 1 calc R U . . .
C21A C 0.24247(18) 0.24759(14) 0.71589(8) 0.0114(3) Uani 1 1 d . . . . .
C22A C 0.2681(2) 0.26612(15) 0.60213(8) 0.0157(4) Uani 1 1 d . . . . .
C23A C 0.3275(2) 0.35907(17) 0.58922(10) 0.0243(4) Uani 1 1 d . . . . .
H23A H 0.351650 0.393348 0.621557 0.029 Uiso 1 1 calc R U . . .
C24A C 0.3529(2) 0.40395(18) 0.52732(10) 0.0300(5) Uani 1 1 d . . . . .
H24A H 0.393689 0.468603 0.518896 0.036 Uiso 1 1 calc R U . . .
C25A C 0.3204(3) 0.35712(17) 0.47985(10) 0.0294(5) Uani 1 1 d . . . . .
H25A H 0.339736 0.388325 0.438884 0.035 Uiso 1 1 calc R U . . .
C26A C 0.2580(2) 0.26210(16) 0.49148(9) 0.0199(4) Uani 1 1 d . . . . .
C27A C 0.2175(2) 0.20957(18) 0.44499(9) 0.0261(5) Uani 1 1 d . . . . .
H27A H 0.233507 0.237288 0.403127 0.031 Uiso 1 1 calc R U . . .
C28A C 0.1554(2) 0.1187(2) 0.46052(10) 0.0300(5) Uani 1 1 d . . . . .
H28A H 0.125984 0.083543 0.429748 0.036 Uiso 1 1 calc R U . . .
C29A C 0.1356(2) 0.07797(19) 0.52314(10) 0.0281(5) Uani 1 1 d . . . . .
H29A H 0.094904 0.013472 0.533427 0.034 Uiso 1 1 calc R U . . .
C30A C 0.23144(19) 0.21586(15) 0.55299(8) 0.0147(4) Uani 1 1 d . . . . .
N1B N 0.25119(16) 0.62988(12) 0.87664(7) 0.0130(3) Uani 1 1 d . . . . .
N2B N 0.23478(18) 0.71417(13) 0.66145(7) 0.0155(3) Uani 1 1 d . . . . .
N3B N 0.14596(18) 0.64929(15) 0.56504(8) 0.0212(3) Uani 1 1 d . . . . .
O1B O 0.39598(15) 0.45220(12) 0.88126(6) 0.0229(3) Uani 1 1 d . . . . .
O2B O 0.28575(15) 0.83047(10) 0.72331(6) 0.0180(3) Uani 1 1 d . . . . .
Br1B Br 0.93541(2) 0.54604(2) 0.67044(2) 0.02445(10) Uani 1 1 d . . . . .
C1B C 0.17181(19) 0.71586(14) 0.83129(8) 0.0115(3) Uani 1 1 d . . . . .
H1B H 0.209307 0.786427 0.827301 0.014 Uiso 1 1 calc R U . . .
C2B C 0.20425(18) 0.66350(14) 0.77039(8) 0.0113(3) Uani 1 1 d . . . . .
H2B H 0.116431 0.640758 0.760489 0.014 Uiso 1 1 calc R U . . .
C3B C 0.32188(19) 0.55475(14) 0.78305(8) 0.0128(3) Uani 1 1 d . . . . .
H3B H 0.289729 0.490018 0.770126 0.015 Uiso 1 1 calc R U . . .
C4B C 0.32757(19) 0.53745(15) 0.85280(8) 0.0147(4) Uani 1 1 d . . . . .
C5B C 0.47019(19) 0.55734(14) 0.75458(8) 0.0124(3) Uani 1 1 d . . . . .
C6B C 0.5443(2) 0.63820(15) 0.76467(8) 0.0148(4) Uani 1 1 d . . . . .
H6B H 0.500000 0.695135 0.789276 0.018 Uiso 1 1 calc R U . . .
C7B C 0.6817(2) 0.63677(15) 0.73934(8) 0.0160(4) Uani 1 1 d . . . . .
H7B H 0.730913 0.692566 0.746044 0.019 Uiso 1 1 calc R U . . .
C8B C 0.7455(2) 0.55256(16) 0.70418(8) 0.0162(4) Uani 1 1 d . . . . .
C9B C 0.6750(2) 0.47109(16) 0.69308(9) 0.0185(4) Uani 1 1 d . . . . .
H9B H 0.720033 0.414114 0.668622 0.022 Uiso 1 1 calc R U . . .
C10B C 0.5374(2) 0.47439(15) 0.71838(8) 0.0156(4) Uani 1 1 d . . . . .
H10B H 0.488140 0.419152 0.710910 0.019 Uiso 1 1 calc R U . . .
C11B C 0.26401(19) 0.64812(16) 0.94153(8) 0.0159(4) Uani 1 1 d . . . . .
C12B C 0.2069(2) 0.55828(17) 0.98590(9) 0.0214(4) Uani 1 1 d . . . . .
H12D H 0.215483 0.570477 1.028124 0.032 Uiso 1 1 calc R U . . .
H12E H 0.106614 0.563468 0.978993 0.032 Uiso 1 1 calc R U . . .
H12F H 0.262108 0.483341 0.978986 0.032 Uiso 1 1 calc R U . . .
C13B C 0.4213(2) 0.6421(2) 0.95076(10) 0.0284(5) Uani 1 1 d . . . . .
H13D H 0.431753 0.653867 0.992890 0.043 Uiso 1 1 calc R U . . .
H13E H 0.477533 0.567920 0.943105 0.043 Uiso 1 1 calc R U . . .
H13F H 0.455181 0.700810 0.922165 0.043 Uiso 1 1 calc R U . . .
C14B C 0.1798(2) 0.76488(17) 0.95348(9) 0.0224(4) Uani 1 1 d . . . . .
H14D H 0.189272 0.775437 0.995911 0.034 Uiso 1 1 calc R U . . .
H14E H 0.217062 0.822691 0.925546 0.034 Uiso 1 1 calc R U . . .
H14F H 0.079196 0.771405 0.946658 0.034 Uiso 1 1 calc R U . . .
C15B C 0.01248(19) 0.74278(14) 0.84601(8) 0.0127(3) Uani 1 1 d . . . . .
C16B C -0.06079(19) 0.65831(14) 0.86933(8) 0.0140(4) Uani 1 1 d . . . . .
H16B H -0.009631 0.582613 0.877651 0.017 Uiso 1 1 calc R U . . .
C17B C -0.2077(2) 0.68353(16) 0.88055(8) 0.0174(4) Uani 1 1 d . . . . .
H17B H -0.256226 0.625321 0.896726 0.021 Uiso 1 1 calc R U . . .
C18B C -0.2837(2) 0.79402(17) 0.86809(9) 0.0194(4) Uani 1 1 d . . . . .
H18B H -0.384018 0.811605 0.875928 0.023 Uiso 1 1 calc R U . . .
C19B C -0.2120(2) 0.87819(16) 0.84419(9) 0.0205(4) Uani 1 1 d . . . . .
H19B H -0.263665 0.953589 0.835186 0.025 Uiso 1 1 calc R U . . .
C20B C -0.0646(2) 0.85291(15) 0.83328(8) 0.0167(4) Uani 1 1 d . . . . .
H20B H -0.016365 0.911276 0.817035 0.020 Uiso 1 1 calc R U . . .
C21B C 0.24476(18) 0.74603(14) 0.71681(8) 0.0119(3) Uani 1 1 d . . . . .
C22B C 0.2804(2) 0.76198(15) 0.60360(8) 0.0160(4) Uani 1 1 d . . . . .
C23B C 0.3696(2) 0.83637(17) 0.59384(10) 0.0274(5) Uani 1 1 d . . . . .
H23B H 0.400845 0.862251 0.627655 0.033 Uiso 1 1 calc R U . . .
C24B C 0.4149(3) 0.87454(18) 0.53353(11) 0.0332(5) Uani 1 1 d . . . . .
H24B H 0.478391 0.924747 0.527471 0.040 Uiso 1 1 calc R U . . .
C25B C 0.3697(3) 0.84106(17) 0.48349(10) 0.0296(5) Uani 1 1 d . . . . .
H25B H 0.400379 0.868815 0.443333 0.036 Uiso 1 1 calc R U . . .
C26B C 0.2767(2) 0.76473(16) 0.49213(9) 0.0206(4) Uani 1 1 d . . . . .
C27B C 0.2240(2) 0.72551(18) 0.44373(9) 0.0261(5) Uani 1 1 d . . . . .
H27B H 0.252229 0.748878 0.402477 0.031 Uiso 1 1 calc R U . . .
C28B C 0.1331(2) 0.6544(2) 0.45627(10) 0.0306(5) Uani 1 1 d . . . . .
H28B H 0.094348 0.629205 0.424127 0.037 Uiso 1 1 calc R U . . .
C29B C 0.0972(2) 0.6187(2) 0.51790(10) 0.0302(5) Uani 1 1 d . . . . .
H29B H 0.033227 0.568896 0.526028 0.036 Uiso 1 1 calc R U . . .
C30B C 0.23333(19) 0.72362(15) 0.55274(8) 0.0148(4) Uani 1 1 d . . . . .
HN1B H 0.196(3) 0.663(2) 0.6611(11) 0.017(6) Uiso 1 1 d . . . . .
HN1A H 0.209(2) 0.155(2) 0.6610(11) 0.014(5) Uiso 1 1 d . . . . .


_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
N1A C4A 1.358(2) . ?
N1A C1A 1.471(2) . ?
N1A C11A 1.505(2) . ?
N2A C21A 1.356(2) . ?
N2A C22A 1.403(2) . ?
N2A HN1A 0.81(3) . ?
N3A C29A 1.313(3) . ?
N3A C30A 1.366(3) . ?
O1A C4A 1.226(2) . ?
O2A C21A 1.222(2) . ?
Br1A C8A 1.9043(18) . ?
C1A C15A 1.523(2) . ?
C1A C2A 1.552(2) . ?
C1A H1A 1.0000 . ?
C2A C21A 1.528(2) . ?
C2A C3A 1.556(2) . ?
C2A H2A 1.0000 . ?
C3A C5A 1.516(3) . ?
C3A C4A 1.530(2) . ?
C3A H3A 1.0000 . ?
C5A C10A 1.395(3) . ?
C5A C6A 1.399(3) . ?
C6A C7A 1.389(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.388(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.388(3) . ?
C9A C10A 1.388(3) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C14A 1.529(3) . ?
C11A C12A 1.530(3) . ?
C11A C13A 1.535(3) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.392(3) . ?
C15A C20A 1.393(2) . ?
C16A C17A 1.391(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.391(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.385(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.396(3) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C22A C23A 1.371(3) . ?
C22A C30A 1.430(3) . ?
C23A C24A 1.420(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.358(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.409(3) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.414(3) . ?
C26A C30A 1.420(3) . ?
C27A C28A 1.368(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.413(3) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
N1B C4B 1.356(2) . ?
N1B C1B 1.475(2) . ?
N1B C11B 1.504(2) . ?
N2B C21B 1.355(2) . ?
N2B C22B 1.404(2) . ?
N2B HN1B 0.80(3) . ?
N3B C29B 1.315(3) . ?
N3B C30B 1.359(3) . ?
O1B C4B 1.225(2) . ?
O2B C21B 1.219(2) . ?
Br1B C8B 1.9050(19) . ?
C1B C15B 1.515(3) . ?
C1B C2B 1.552(2) . ?
C1B H1B 1.0000 . ?
C2B C21B 1.526(2) . ?
C2B C3B 1.556(2) . ?
C2B H2B 1.0000 . ?
C3B C5B 1.517(3) . ?
C3B C4B 1.530(2) . ?
C3B H3B 1.0000 . ?
C5B C10B 1.395(2) . ?
C5B C6B 1.398(3) . ?
C6B C7B 1.390(3) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.384(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.388(3) . ?
C9B C10B 1.389(3) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C11B C14B 1.528(3) . ?
C11B C12B 1.530(3) . ?
C11B C13B 1.534(3) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C20B 1.392(2) . ?
C15B C16B 1.395(3) . ?
C16B C17B 1.390(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.391(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.385(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.394(3) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C22B C23B 1.371(3) . ?
C22B C30B 1.425(3) . ?
C23B C24B 1.412(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.371(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.418(3) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.411(3) . ?
C26B C30B 1.422(3) . ?
C27B C28B 1.355(4) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.407(3) . ?
C28B H28B 0.9500 . ?
C29B H29B 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
C4A N1A C1A 113.88(14) . . ?
C4A N1A C11A 121.80(14) . . ?
C1A N1A C11A 123.80(14) . . ?
C21A N2A C22A 128.65(16) . . ?
C21A N2A HN1A 117.0(17) . . ?
C22A N2A HN1A 114.4(17) . . ?
C29A N3A C30A 118.11(18) . . ?
N1A C1A C15A 113.51(14) . . ?
N1A C1A C2A 104.41(13) . . ?
C15A C1A C2A 109.25(14) . . ?
N1A C1A H1A 109.8 . . ?
C15A C1A H1A 109.8 . . ?
C2A C1A H1A 109.8 . . ?
C21A C2A C1A 112.52(14) . . ?
C21A C2A C3A 114.15(14) . . ?
C1A C2A C3A 106.40(13) . . ?
C21A C2A H2A 107.8 . . ?
C1A C2A H2A 107.8 . . ?
C3A C2A H2A 107.8 . . ?
C5A C3A C4A 108.71(14) . . ?
C5A C3A C2A 117.69(14) . . ?
C4A C3A C2A 103.42(14) . . ?
C5A C3A H3A 108.9 . . ?
C4A C3A H3A 108.9 . . ?
C2A C3A H3A 108.9 . . ?
O1A C4A N1A 126.47(17) . . ?
O1A C4A C3A 123.28(16) . . ?
N1A C4A C3A 110.21(14) . . ?
C10A C5A C6A 118.50(17) . . ?
C10A C5A C3A 118.91(16) . . ?
C6A C5A C3A 122.54(16) . . ?
C7A C6A C5A 121.08(17) . . ?
C7A C6A H6A 119.5 . . ?
C5A C6A H6A 119.5 . . ?
C8A C7A C6A 118.85(17) . . ?
C8A C7A H7A 120.6 . . ?
C6A C7A H7A 120.6 . . ?
C7A C8A C9A 121.52(17) . . ?
C7A C8A Br1A 119.92(14) . . ?
C9A C8A Br1A 118.56(14) . . ?
C8A C9A C10A 118.77(17) . . ?
C8A C9A H9A 120.6 . . ?
C10A C9A H9A 120.6 . . ?
C9A C10A C5A 121.27(17) . . ?
C9A C10A H10A 119.4 . . ?
C5A C10A H10A 119.4 . . ?
N1A C11A C14A 110.33(14) . . ?
N1A C11A C12A 109.91(15) . . ?
C14A C11A C12A 109.27(16) . . ?
N1A C11A C13A 108.33(16) . . ?
C14A C11A C13A 107.91(17) . . ?
C12A C11A C13A 111.06(16) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16A C15A C20A 118.97(17) . . ?
C16A C15A C1A 121.33(15) . . ?
C20A C15A C1A 119.62(16) . . ?
C17A C16A C15A 120.79(16) . . ?
C17A C16A H16A 119.6 . . ?
C15A C16A H16A 119.6 . . ?
C18A C17A C16A 120.02(18) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C19A C18A C17A 119.51(18) . . ?
C19A C18A H18A 120.2 . . ?
C17A C18A H18A 120.2 . . ?
C18A C19A C20A 120.50(17) . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A H19A 119.7 . . ?
C15A C20A C19A 120.20(18) . . ?
C15A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
O2A C21A N2A 123.40(16) . . ?
O2A C21A C2A 123.52(16) . . ?
N2A C21A C2A 113.07(15) . . ?
C23A C22A N2A 126.02(18) . . ?
C23A C22A C30A 119.49(18) . . ?
N2A C22A C30A 114.48(17) . . ?
C22A C23A C24A 119.75(19) . . ?
C22A C23A H23A 120.1 . . ?
C24A C23A H23A 120.1 . . ?
C25A C24A C23A 121.9(2) . . ?
C25A C24A H24A 119.0 . . ?
C23A C24A H24A 119.0 . . ?
C24A C25A C26A 119.8(2) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
C25A C26A C27A 123.70(19) . . ?
C25A C26A C30A 119.26(18) . . ?
C27A C26A C30A 117.03(19) . . ?
C28A C27A C26A 119.76(19) . . ?
C28A C27A H27A 120.1 . . ?
C26A C27A H27A 120.1 . . ?
C27A C28A C29A 118.81(19) . . ?
C27A C28A H28A 120.6 . . ?
C29A C28A H28A 120.6 . . ?
N3A C29A C28A 123.6(2) . . ?
N3A C29A H29A 118.2 . . ?
C28A C29A H29A 118.2 . . ?
N3A C30A C26A 122.66(17) . . ?
N3A C30A C22A 117.59(17) . . ?
C26A C30A C22A 119.75(18) . . ?
C4B N1B C1B 113.94(14) . . ?
C4B N1B C11B 121.92(14) . . ?
C1B N1B C11B 123.63(14) . . ?
C21B N2B C22B 128.10(16) . . ?
C21B N2B HN1B 116.8(18) . . ?
C22B N2B HN1B 115.0(18) . . ?
C29B N3B C30B 117.03(19) . . ?
N1B C1B C15B 113.73(14) . . ?
N1B C1B C2B 104.33(13) . . ?
C15B C1B C2B 109.64(14) . . ?
N1B C1B H1B 109.7 . . ?
C15B C1B H1B 109.7 . . ?
C2B C1B H1B 109.7 . . ?
C21B C2B C1B 112.71(14) . . ?
C21B C2B C3B 113.28(14) . . ?
C1B C2B C3B 106.52(13) . . ?
C21B C2B H2B 108.0 . . ?
C1B C2B H2B 108.0 . . ?
C3B C2B H2B 108.0 . . ?
C5B C3B C4B 108.77(14) . . ?
C5B C3B C2B 117.35(14) . . ?
C4B C3B C2B 103.53(14) . . ?
C5B C3B H3B 109.0 . . ?
C4B C3B H3B 109.0 . . ?
C2B C3B H3B 109.0 . . ?
O1B C4B N1B 126.55(17) . . ?
O1B C4B C3B 123.14(16) . . ?
N1B C4B C3B 110.28(14) . . ?
C10B C5B C6B 118.45(17) . . ?
C10B C5B C3B 119.16(16) . . ?
C6B C5B C3B 122.37(16) . . ?
C7B C6B C5B 121.17(17) . . ?
C7B C6B H6B 119.4 . . ?
C5B C6B H6B 119.4 . . ?
C8B C7B C6B 118.77(17) . . ?
C8B C7B H7B 120.6 . . ?
C6B C7B H7B 120.6 . . ?
C7B C8B C9B 121.61(18) . . ?
C7B C8B Br1B 119.83(14) . . ?
C9B C8B Br1B 118.56(14) . . ?
C8B C9B C10B 118.79(17) . . ?
C8B C9B H9B 120.6 . . ?
C10B C9B H9B 120.6 . . ?
C9B C10B C5B 121.20(17) . . ?
C9B C10B H10B 119.4 . . ?
C5B C10B H10B 119.4 . . ?
N1B C11B C14B 110.48(14) . . ?
N1B C11B C12B 109.74(15) . . ?
C14B C11B C12B 109.25(16) . . ?
N1B C11B C13B 108.32(15) . . ?
C14B C11B C13B 108.05(17) . . ?
C12B C11B C13B 110.97(16) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11B C14B H14D 109.5 . . ?
C11B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C20B C15B C16B 118.73(17) . . ?
C20B C15B C1B 119.81(16) . . ?
C16B C15B C1B 121.38(15) . . ?
C17B C16B C15B 120.82(16) . . ?
C17B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C16B C17B C18B 120.01(18) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 119.57(18) . . ?
C19B C18B H18B 120.2 . . ?
C17B C18B H18B 120.2 . . ?
C18B C19B C20B 120.37(17) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
C15B C20B C19B 120.49(18) . . ?
C15B C20B H20B 119.8 . . ?
C19B C20B H20B 119.8 . . ?
O2B C21B N2B 123.51(17) . . ?
O2B C21B C2B 123.22(16) . . ?
N2B C21B C2B 113.23(15) . . ?
C23B C22B N2B 124.79(18) . . ?
C23B C22B C30B 119.83(18) . . ?
N2B C22B C30B 115.31(17) . . ?
C22B C23B C24B 120.0(2) . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 121.7(2) . . ?
C25B C24B H24B 119.1 . . ?
C23B C24B H24B 119.1 . . ?
C24B C25B C26B 119.5(2) . . ?
C24B C25B H25B 120.2 . . ?
C26B C25B H25B 120.2 . . ?
C27B C26B C25B 123.82(19) . . ?
C27B C26B C30B 117.0(2) . . ?
C25B C26B C30B 119.14(19) . . ?
C28B C27B C26B 119.77(19) . . ?
C28B C27B H27B 120.1 . . ?
C26B C27B H27B 120.1 . . ?
C27B C28B C29B 118.6(2) . . ?
C27B C28B H28B 120.7 . . ?
C29B C28B H28B 120.7 . . ?
N3B C29B C28B 124.6(2) . . ?
N3B C29B H29B 117.7 . . ?
C28B C29B H29B 117.7 . . ?
N3B C30B C26B 122.89(18) . . ?
N3B C30B C22B 117.38(17) . . ?
C26B C30B C22B 119.72(18) . . ?

_refine_diff_density_max         0.802
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.072

