# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Please retain this information to preserve the provenance of 
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data_231031_zxh_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2390992'
loop_
_audit_author_name
_audit_author_address
GNNUc
;Gannan Normal University
China
;
_audit_update_record             
;
2024-10-15 deposited with the CCDC.	2025-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 Br N3 O3'
_chemical_formula_sum            'C30 H20 Br N3 O3'
_chemical_formula_weight         550.40
_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 0.0137 0.0067 '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 -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.7313(6)
_cell_length_b                   13.6060(5)
_cell_length_c                   24.1199(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.5050(10)
_cell_angle_gamma                90
_cell_volume                     4895.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.320
_cell_measurement_theta_min      3.288
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0725 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8780.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            62961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.639
_diffrn_reflns_theta_min         3.288
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9479
_reflns_number_total             11216
_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 V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+2.8678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C29A(H29C,H29D)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C1A(H1A),
  C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C11A(H11A), C14A(H14A), C15A(H15A),
 C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A),
 C24A(H24A)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.17142(2) 1.04044(2) 0.21041(2) 0.07052(11) Uani 1 1 d . . . . .
O1 O 0.47372(7) 0.65730(9) 0.47698(5) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.20646(9) 0.81841(10) 0.30721(6) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.40796(11) 0.70275(14) 0.28759(7) 0.0310(4) Uani 1 1 d . . . . .
H1 H 0.451972 0.654365 0.304797 0.037 Uiso 1 1 calc R U . . .
O2 O 0.54137(8) 0.55156(10) 0.58550(6) 0.0360(3) Uani 1 1 d . . . . .
N2 N 0.12351(8) 0.78477(10) 0.36762(6) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.40832(13) 0.74843(14) 0.23750(8) 0.0337(4) Uani 1 1 d . . . . .
H2 H 0.452518 0.731643 0.219918 0.040 Uiso 1 1 calc R U . . .
O3 O 0.23831(8) 0.53183(10) 0.53867(6) 0.0369(3) Uani 1 1 d . . . . .
N3 N 0.39141(9) 0.52523(10) 0.57193(6) 0.0261(3) Uani 1 1 d . . . . .
C3 C 0.34337(13) 0.82074(14) 0.21141(7) 0.0311(4) Uani 1 1 d . . . . .
H3 H 0.345009 0.852705 0.176751 0.037 Uiso 1 1 calc R U . . .
C4 C 0.27836(12) 0.84528(13) 0.23528(7) 0.0275(3) Uani 1 1 d . . . . .
H4 H 0.235155 0.893984 0.217265 0.033 Uiso 1 1 calc R U . . .
C5 C 0.27543(10) 0.79784(11) 0.28713(7) 0.0226(3) Uani 1 1 d . . . . .
C6 C 0.34192(10) 0.72700(12) 0.31446(7) 0.0235(3) Uani 1 1 d . . . . .
C7 C 0.33870(10) 0.68280(12) 0.36624(7) 0.0228(3) Uani 1 1 d . . . . .
H7 H 0.383391 0.636562 0.385833 0.027 Uiso 1 1 calc R U . . .
C8 C 0.27046(10) 0.70624(11) 0.38912(6) 0.0199(3) Uani 1 1 d . . . . .
C9 C 0.20306(10) 0.77164(11) 0.35443(7) 0.0205(3) Uani 1 1 d . . . . .
C10 C 0.10731(10) 0.73077(11) 0.41096(7) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.17259(10) 0.67067(12) 0.44619(7) 0.0232(3) Uani 1 1 d . . . . .
H11 H 0.158730 0.633759 0.475640 0.028 Uiso 1 1 calc R U . . .
C12 C 0.25914(10) 0.66084(11) 0.44098(6) 0.0199(3) Uani 1 1 d . . . . .
C13 C 0.05469(10) 0.84592(12) 0.32847(7) 0.0233(3) Uani 1 1 d . . . . .
C14 C -0.01685(12) 0.80177(13) 0.28742(8) 0.0300(4) Uani 1 1 d . . . . .
H14 H -0.019829 0.732215 0.283860 0.036 Uiso 1 1 calc R U . . .
C15 C -0.08453(13) 0.85989(15) 0.25131(8) 0.0388(4) Uani 1 1 d . . . . .
H15 H -0.134598 0.830964 0.222893 0.047 Uiso 1 1 calc R U . . .
C16 C -0.07737(14) 0.96056(15) 0.25766(8) 0.0384(4) Uani 1 1 d . . . . .
C17 C -0.00493(14) 1.00521(14) 0.29772(8) 0.0371(4) Uani 1 1 d . . . . .
H17 H -0.001220 1.074816 0.300568 0.045 Uiso 1 1 calc R U . . .
C18 C 0.06241(12) 0.94690(13) 0.33378(8) 0.0301(4) Uani 1 1 d . . . . .
H18 H 0.113017 0.975913 0.361680 0.036 Uiso 1 1 calc R U . . .
C19 C 0.01904(10) 0.73708(12) 0.42108(7) 0.0241(3) Uani 1 1 d . . . . .
C20 C -0.02356(12) 0.64939(14) 0.42641(8) 0.0309(4) Uani 1 1 d . . . . .
H20 H 0.002631 0.588357 0.421654 0.037 Uiso 1 1 calc R U . . .
C21 C -0.10417(12) 0.65078(16) 0.43866(8) 0.0372(4) Uani 1 1 d . . . . .
H21 H -0.133535 0.590868 0.441495 0.045 Uiso 1 1 calc R U . . .
C22 C -0.14150(12) 0.73938(16) 0.44670(8) 0.0371(4) Uani 1 1 d . . . . .
H22 H -0.196660 0.740323 0.454959 0.045 Uiso 1 1 calc R U . . .
C23 C -0.09890(11) 0.82650(15) 0.44278(8) 0.0332(4) Uani 1 1 d . . . . .
H23 H -0.124191 0.887103 0.449296 0.040 Uiso 1 1 calc R U . . .
C24 C -0.01929(11) 0.82626(13) 0.42938(7) 0.0280(3) Uani 1 1 d . . . . .
H24 H 0.009018 0.886556 0.425866 0.034 Uiso 1 1 calc R U . . .
C25 C 0.32726(10) 0.61026(11) 0.48425(7) 0.0209(3) Uani 1 1 d . . . . .
C26 C 0.42373(10) 0.61623(11) 0.49935(7) 0.0216(3) Uani 1 1 d . . . . .
C27 C 0.46275(11) 0.56089(12) 0.55764(7) 0.0250(3) Uani 1 1 d . . . . .
C28 C 0.30910(11) 0.55434(12) 0.53144(7) 0.0250(3) Uani 1 1 d . . . . .
C29 C 0.39639(13) 0.46389(13) 0.62222(7) 0.0312(4) Uani 1 1 d . . . . .
H29A H 0.349269 0.484318 0.638973 0.037 Uiso 1 1 calc R U . . .
H29B H 0.455292 0.473497 0.652533 0.037 Uiso 1 1 calc R U . . .
C30 C 0.38436(13) 0.35599(13) 0.60587(8) 0.0346(4) Uani 1 1 d . . . . .
H30A H 0.326505 0.346404 0.575425 0.052 Uiso 1 1 calc R U . . .
H30B H 0.386043 0.317154 0.640418 0.052 Uiso 1 1 calc R U . . .
H30C H 0.432770 0.334680 0.591190 0.052 Uiso 1 1 calc R U . . .
Br1A Br 1.02262(2) 0.62690(2) 0.61510(2) 0.05820(9) Uani 1 1 d . . . . .
O1A O 0.29547(8) 0.96743(8) 0.43498(5) 0.0271(2) Uani 1 1 d . . . . .
N1A N 0.65254(9) 0.86404(10) 0.46091(6) 0.0221(3) Uani 1 1 d . . . . .
C1A C 0.47475(12) 0.96363(13) 0.33214(7) 0.0275(3) Uani 1 1 d . . . . .
H1A H 0.412025 0.975693 0.318934 0.033 Uiso 1 1 calc R U . . .
O2A O 0.15153(8) 0.95414(9) 0.48242(6) 0.0333(3) Uani 1 1 d . . . . .
N2A N 0.65456(8) 0.81774(10) 0.55298(5) 0.0210(3) Uani 1 1 d . . . . .
C2A C 0.52504(12) 0.98625(14) 0.29717(7) 0.0313(4) Uani 1 1 d . . . . .
H2A H 0.497522 1.015378 0.259982 0.038 Uiso 1 1 calc R U . . .
O3A O 0.36865(8) 0.75825(9) 0.59961(5) 0.0291(3) Uani 1 1 d . . . . .
N3A N 0.24632(9) 0.84982(10) 0.54921(6) 0.0253(3) Uani 1 1 d . . . . .
C3A C 0.61791(13) 0.96655(14) 0.31603(8) 0.0330(4) Uani 1 1 d . . . . .
H3A H 0.652255 0.982766 0.291260 0.040 Uiso 1 1 calc R U . . .
C4A C 0.65946(12) 0.92451(13) 0.36935(7) 0.0294(4) Uani 1 1 d . . . . .
H4A H 0.721800 0.910437 0.380922 0.035 Uiso 1 1 calc R U . . .
C5A C 0.60916(11) 0.90194(11) 0.40735(7) 0.0219(3) Uani 1 1 d . . . . .
C6A C 0.51600(11) 0.92196(11) 0.38842(6) 0.0216(3) Uani 1 1 d . . . . .
C7A C 0.46834(10) 0.90392(11) 0.42742(7) 0.0218(3) Uani 1 1 d . . . . .
H7A H 0.405322 0.913862 0.415108 0.026 Uiso 1 1 calc R U . . .
C8A C 0.51198(10) 0.87168(10) 0.48386(6) 0.0187(3) Uani 1 1 d . . . . .
C9A C 0.60598(10) 0.85180(11) 0.49737(6) 0.0195(3) Uani 1 1 d . . . . .
C10A C 0.61595(10) 0.81705(11) 0.59616(6) 0.0213(3) Uani 1 1 d . . . . .
C11A C 0.52571(10) 0.83259(12) 0.58389(7) 0.0220(3) Uani 1 1 d . . . . .
H11A H 0.500938 0.827497 0.614929 0.026 Uiso 1 1 calc R U . . .
C12A C 0.46796(10) 0.85565(11) 0.52774(6) 0.0191(3) Uani 1 1 d . . . . .
C13A C 0.74267(10) 0.77381(12) 0.56439(6) 0.0216(3) Uani 1 1 d . . . . .
C14A C 0.81781(11) 0.83131(12) 0.57090(7) 0.0248(3) Uani 1 1 d . . . . .
H14A H 0.812128 0.900332 0.564952 0.030 Uiso 1 1 calc R U . . .
C15A C 0.90132(11) 0.78711(13) 0.58619(7) 0.0282(3) Uani 1 1 d . . . . .
H15A H 0.953742 0.825464 0.591367 0.034 Uiso 1 1 calc R U . . .
C16A C 0.90735(11) 0.68620(13) 0.59382(8) 0.0315(4) Uani 1 1 d . . . . .
C17A C 0.83257(12) 0.62813(13) 0.58568(9) 0.0338(4) Uani 1 1 d . . . . .
H17A H 0.838129 0.558805 0.590016 0.041 Uiso 1 1 calc R U . . .
C18A C 0.74883(12) 0.67283(12) 0.57101(8) 0.0285(3) Uani 1 1 d . . . . .
H18A H 0.696399 0.634389 0.565596 0.034 Uiso 1 1 calc R U . . .
C19A C 0.67334(11) 0.81001(12) 0.65815(7) 0.0245(3) Uani 1 1 d . . . . .
C20A C 0.74076(11) 0.87963(13) 0.68040(7) 0.0280(3) Uani 1 1 d . . . . .
H20A H 0.754916 0.925178 0.654796 0.034 Uiso 1 1 calc R U . . .
C21A C 0.78713(13) 0.88243(15) 0.73983(8) 0.0365(4) Uani 1 1 d . . . . .
H21A H 0.832885 0.929988 0.754868 0.044 Uiso 1 1 calc R U . . .
C22A C 0.76695(15) 0.81644(19) 0.77703(8) 0.0482(5) Uani 1 1 d . . . . .
H22A H 0.799022 0.818233 0.817679 0.058 Uiso 1 1 calc R U . . .
C23A C 0.70031(16) 0.7478(2) 0.75541(9) 0.0531(6) Uani 1 1 d . . . . .
H23A H 0.686469 0.702688 0.781357 0.064 Uiso 1 1 calc R U . . .
C24A C 0.65297(13) 0.74384(16) 0.69585(8) 0.0382(4) Uani 1 1 d . . . . .
H24A H 0.607133 0.696243 0.681189 0.046 Uiso 1 1 calc R U . . .
C25A C 0.37466(10) 0.86582(11) 0.51989(6) 0.0204(3) Uani 1 1 d . . . . .
C26A C 0.30357(10) 0.91972(11) 0.47985(7) 0.0213(3) Uani 1 1 d . . . . .
C27A C 0.22270(11) 0.91248(12) 0.50268(7) 0.0245(3) Uani 1 1 d . . . . .
C28A C 0.33598(10) 0.81860(12) 0.56150(7) 0.0224(3) Uani 1 1 d . . . . .
C29A C 0.18458(11) 0.80973(14) 0.57796(8) 0.0295(4) Uani 1 1 d . . . . .
H29C H 0.203202 0.741857 0.591103 0.035 Uiso 1 1 calc R U . . .
H29D H 0.123613 0.806515 0.549229 0.035 Uiso 1 1 calc R U . . .
C30A C 0.18154(15) 0.87004(16) 0.62984(10) 0.0431(5) Uani 1 1 d . . . . .
H30D H 0.158759 0.935924 0.616682 0.065 Uiso 1 1 calc R U . . .
H30E H 0.242010 0.875207 0.657955 0.065 Uiso 1 1 calc R U . . .
H30F H 0.141859 0.838144 0.648547 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C16 1.8971(18) . ?
O1 C26 1.2211(19) . ?
N1 C5 1.351(2) . ?
N1 C9 1.320(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.360(3) . ?
C1 C6 1.427(2) . ?
O2 C27 1.212(2) . ?
N2 C9 1.3972(19) . ?
N2 C10 1.366(2) . ?
N2 C13 1.4516(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(3) . ?
O3 C28 1.220(2) . ?
N3 C27 1.364(2) . ?
N3 C28 1.409(2) . ?
N3 C29 1.454(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.421(2) . ?
C5 C6 1.421(2) . ?
C6 C7 1.402(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(2) . ?
C8 C9 1.433(2) . ?
C8 C12 1.456(2) . ?
C10 C11 1.375(2) . ?
C10 C19 1.487(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.413(2) . ?
C12 C25 1.415(2) . ?
C13 C14 1.379(2) . ?
C13 C18 1.382(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(3) . ?
C16 C17 1.379(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(2) . ?
C19 C24 1.397(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.446(2) . ?
C25 C28 1.470(2) . ?
C26 C27 1.540(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.516(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Br1A C16A 1.9004(17) . ?
O1A C26A 1.2335(19) . ?
N1A C5A 1.357(2) . ?
N1A C9A 1.322(2) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.362(2) . ?
C1A C6A 1.423(2) . ?
O2A C27A 1.211(2) . ?
N2A C9A 1.3954(19) . ?
N2A C10A 1.3620(19) . ?
N2A C13A 1.4534(19) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.411(3) . ?
O3A C28A 1.218(2) . ?
N3A C27A 1.364(2) . ?
N3A C28A 1.412(2) . ?
N3A C29A 1.466(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.369(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.422(2) . ?
C5A C6A 1.416(2) . ?
C6A C7A 1.398(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.387(2) . ?
C8A C9A 1.435(2) . ?
C8A C12A 1.453(2) . ?
C10A C11A 1.371(2) . ?
C10A C19A 1.484(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.406(2) . ?
C12A C25A 1.426(2) . ?
C13A C14A 1.384(2) . ?
C13A C18A 1.383(2) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.384(2) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.385(3) . ?
C16A C17A 1.378(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.391(2) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.396(2) . ?
C19A C24A 1.387(2) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.387(2) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.376(3) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.377(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.394(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.427(2) . ?
C25A C28A 1.476(2) . ?
C26A C27A 1.541(2) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.510(3) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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
C9 N1 C5 117.80(14) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.44(16) . . ?
C6 C1 H1 119.8 . . ?
C9 N2 C13 117.53(12) . . ?
C10 N2 C9 120.24(13) . . ?
C10 N2 C13 121.62(13) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.46(16) . . ?
C3 C2 H2 119.8 . . ?
C27 N3 C28 111.95(13) . . ?
C27 N3 C29 125.76(14) . . ?
C28 N3 C29 122.28(14) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.99(16) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.87(16) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 118.40(15) . . ?
N1 C5 C6 122.08(14) . . ?
C4 C5 C6 119.44(14) . . ?
C5 C6 C1 118.75(15) . . ?
C7 C6 C1 122.89(15) . . ?
C7 C6 C5 118.35(14) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.39(14) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 115.59(14) . . ?
C7 C8 C12 124.33(14) . . ?
C9 C8 C12 119.71(13) . . ?
N1 C9 N2 114.78(13) . . ?
N1 C9 C8 125.31(14) . . ?
N2 C9 C8 119.78(13) . . ?
N2 C10 C11 120.56(14) . . ?
N2 C10 C19 120.35(13) . . ?
C11 C10 C19 119.08(14) . . ?
C10 C11 H11 118.2 . . ?
C10 C11 C12 123.57(14) . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C8 114.86(13) . . ?
C11 C12 C25 120.41(14) . . ?
C25 C12 C8 124.72(14) . . ?
C14 C13 N2 119.19(14) . . ?
C14 C13 C18 121.84(15) . . ?
C18 C13 N2 118.96(15) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.39(17) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.47(18) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 Br1 118.80(15) . . ?
C15 C16 C17 122.38(17) . . ?
C17 C16 Br1 118.81(14) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.96(17) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 118.92(17) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C10 117.84(15) . . ?
C20 C19 C24 119.21(15) . . ?
C24 C19 C10 122.80(15) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.36(17) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.91(18) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.19(16) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.48(18) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.82(17) . . ?
C23 C24 H24 120.1 . . ?
C12 C25 C26 130.33(14) . . ?
C12 C25 C28 122.34(14) . . ?
C26 C25 C28 106.27(13) . . ?
O1 C26 C25 133.30(15) . . ?
O1 C26 C27 120.07(14) . . ?
C25 C26 C27 106.54(13) . . ?
O2 C27 N3 126.82(16) . . ?
O2 C27 C26 126.73(16) . . ?
N3 C27 C26 106.45(13) . . ?
O3 C28 N3 120.68(15) . . ?
O3 C28 C25 130.62(15) . . ?
N3 C28 C25 108.69(13) . . ?
N3 C29 H29A 109.3 . . ?
N3 C29 H29B 109.3 . . ?
N3 C29 C30 111.68(14) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9A N1A C5A 117.64(13) . . ?
C2A C1A H1A 119.9 . . ?
C2A C1A C6A 120.12(16) . . ?
C6A C1A H1A 119.9 . . ?
C9A N2A C13A 121.13(12) . . ?
C10A N2A C9A 119.75(13) . . ?
C10A N2A C13A 118.84(12) . . ?
C1A C2A H2A 119.9 . . ?
C1A C2A C3A 120.19(16) . . ?
C3A C2A H2A 119.9 . . ?
C27A N3A C28A 110.73(13) . . ?
C27A N3A C29A 125.00(14) . . ?
C28A N3A C29A 123.82(14) . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A C2A 121.27(16) . . ?
C4A C3A H3A 119.4 . . ?
C3A C4A H4A 120.1 . . ?
C3A C4A C5A 119.89(16) . . ?
C5A C4A H4A 120.1 . . ?
N1A C5A C4A 118.77(15) . . ?
N1A C5A C6A 122.43(14) . . ?
C6A C5A C4A 118.78(14) . . ?
C5A C6A C1A 119.73(14) . . ?
C7A C6A C1A 122.14(15) . . ?
C7A C6A C5A 118.06(14) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A C6A 120.79(14) . . ?
C8A C7A H7A 119.6 . . ?
C7A C8A C9A 115.83(13) . . ?
C7A C8A C12A 124.08(14) . . ?
C9A C8A C12A 120.08(13) . . ?
N1A C9A N2A 115.55(13) . . ?
N1A C9A C8A 125.02(14) . . ?
N2A C9A C8A 119.42(13) . . ?
N2A C10A C11A 121.08(14) . . ?
N2A C10A C19A 119.63(14) . . ?
C11A C10A C19A 118.97(14) . . ?
C10A C11A H11A 118.3 . . ?
C10A C11A C12A 123.39(14) . . ?
C12A C11A H11A 118.3 . . ?
C11A C12A C8A 115.04(13) . . ?
C11A C12A C25A 118.21(13) . . ?
C25A C12A C8A 126.66(13) . . ?
C14A C13A N2A 121.19(14) . . ?
C18A C13A N2A 117.26(14) . . ?
C18A C13A C14A 121.49(15) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A C13A 119.27(15) . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A H15A 120.5 . . ?
C14A C15A C16A 119.03(16) . . ?
C16A C15A H15A 120.5 . . ?
C15A C16A Br1A 118.43(13) . . ?
C17A C16A Br1A 119.55(13) . . ?
C17A C16A C15A 122.02(16) . . ?
C16A C17A H17A 120.6 . . ?
C16A C17A C18A 118.83(16) . . ?
C18A C17A H17A 120.6 . . ?
C13A C18A C17A 119.32(16) . . ?
C13A C18A H18A 120.3 . . ?
C17A C18A H18A 120.3 . . ?
C20A C19A C10A 119.24(14) . . ?
C24A C19A C10A 120.59(15) . . ?
C24A C19A C20A 119.58(15) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A C19A 120.14(17) . . ?
C21A C20A H20A 119.9 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.09(19) . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.08(18) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 119.7 . . ?
C22A C23A C24A 120.68(19) . . ?
C24A C23A H23A 119.7 . . ?
C19A C24A C23A 119.43(19) . . ?
C19A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C12A C25A C26A 133.82(14) . . ?
C12A C25A C28A 119.79(13) . . ?
C26A C25A C28A 106.28(13) . . ?
O1A C26A C25A 134.82(15) . . ?
O1A C26A C27A 118.68(14) . . ?
C25A C26A C27A 106.49(13) . . ?
O2A C27A N3A 126.88(15) . . ?
O2A C27A C26A 126.03(15) . . ?
N3A C27A C26A 107.08(13) . . ?
O3A C28A N3A 121.03(14) . . ?
O3A C28A C25A 129.82(15) . . ?
N3A C28A C25A 109.06(13) . . ?
N3A C29A H29C 109.0 . . ?
N3A C29A H29D 109.0 . . ?
N3A C29A C30A 112.94(15) . . ?
H29C C29A H29D 107.8 . . ?
C30A C29A H29C 109.0 . . ?
C30A C29A H29D 109.0 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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 C16 C17 C18 177.72(14) . . . . ?
O1 C26 C27 O2 -0.8(3) . . . . ?
O1 C26 C27 N3 178.70(14) . . . . ?
N1 C5 C6 C1 174.26(15) . . . . ?
N1 C5 C6 C7 -4.7(2) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C6 C7 C8 -177.20(15) . . . . ?
N2 C10 C11 C12 0.6(2) . . . . ?
N2 C10 C19 C20 131.61(16) . . . . ?
N2 C10 C19 C24 -52.9(2) . . . . ?
N2 C13 C14 C15 177.64(16) . . . . ?
N2 C13 C18 C17 -177.79(15) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C2 C1 C6 C7 -179.57(17) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 N1 -175.14(16) . . . . ?
C3 C4 C5 C6 1.7(2) . . . . ?
C4 C5 C6 C1 -2.4(2) . . . . ?
C4 C5 C6 C7 178.64(15) . . . . ?
C5 N1 C9 N2 -170.62(13) . . . . ?
C5 N1 C9 C8 5.3(2) . . . . ?
C5 C6 C7 C8 1.7(2) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C7 C8 C9 4.0(2) . . . . ?
C6 C7 C8 C12 176.96(14) . . . . ?
C7 C8 C9 N1 -7.9(2) . . . . ?
C7 C8 C9 N2 167.77(14) . . . . ?
C7 C8 C12 C11 -160.62(15) . . . . ?
C7 C8 C12 C25 19.6(2) . . . . ?
C8 C12 C25 C26 22.0(3) . . . . ?
C8 C12 C25 C28 -171.44(14) . . . . ?
C9 N1 C5 C4 178.00(14) . . . . ?
C9 N1 C5 C6 1.3(2) . . . . ?
C9 N2 C10 C11 6.9(2) . . . . ?
C9 N2 C10 C19 -173.75(14) . . . . ?
C9 N2 C13 C14 100.51(18) . . . . ?
C9 N2 C13 C18 -80.04(19) . . . . ?
C9 C8 C12 C11 12.1(2) . . . . ?
C9 C8 C12 C25 -167.72(14) . . . . ?
C10 N2 C9 N1 171.84(14) . . . . ?
C10 N2 C9 C8 -4.3(2) . . . . ?
C10 N2 C13 C14 -70.5(2) . . . . ?
C10 N2 C13 C18 108.98(18) . . . . ?
C10 C11 C12 C8 -9.9(2) . . . . ?
C10 C11 C12 C25 169.90(15) . . . . ?
C10 C19 C20 C21 176.95(16) . . . . ?
C10 C19 C24 C23 -175.40(15) . . . . ?
C11 C10 C19 C20 -49.1(2) . . . . ?
C11 C10 C19 C24 126.41(17) . . . . ?
C11 C12 C25 C26 -157.76(16) . . . . ?
C11 C12 C25 C28 8.8(2) . . . . ?
C12 C8 C9 N1 178.77(14) . . . . ?
C12 C8 C9 N2 -5.5(2) . . . . ?
C12 C25 C26 O1 -8.2(3) . . . . ?
C12 C25 C26 C27 168.45(15) . . . . ?
C12 C25 C28 O3 9.3(3) . . . . ?
C12 C25 C28 N3 -171.32(14) . . . . ?
C13 N2 C9 N1 0.7(2) . . . . ?
C13 N2 C9 C8 -175.40(14) . . . . ?
C13 N2 C10 C11 177.68(15) . . . . ?
C13 N2 C10 C19 -3.0(2) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
C14 C15 C16 Br1 -177.87(15) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C18 C13 C14 C15 -1.8(3) . . . . ?
C19 C10 C11 C12 -178.76(15) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C19 C24 C23 0.0(2) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C22 C23 C24 C19 -1.4(3) . . . . ?
C24 C19 C20 C21 1.3(3) . . . . ?
C25 C26 C27 O2 -177.94(16) . . . . ?
C25 C26 C27 N3 1.55(17) . . . . ?
C26 C25 C28 O3 178.62(18) . . . . ?
C26 C25 C28 N3 -1.98(17) . . . . ?
C27 N3 C28 O3 -177.37(16) . . . . ?
C27 N3 C28 C25 3.15(19) . . . . ?
C27 N3 C29 C30 -98.2(2) . . . . ?
C28 N3 C27 O2 176.60(16) . . . . ?
C28 N3 C27 C26 -2.88(18) . . . . ?
C28 N3 C29 C30 81.5(2) . . . . ?
C28 C25 C26 O1 -176.34(17) . . . . ?
C28 C25 C26 C27 0.28(16) . . . . ?
C29 N3 C27 O2 -3.7(3) . . . . ?
C29 N3 C27 C26 176.80(14) . . . . ?
C29 N3 C28 O3 2.9(3) . . . . ?
C29 N3 C28 C25 -176.54(14) . . . . ?
Br1A C16A C17A C18A 179.01(14) . . . . ?
O1A C26A C27A O2A -4.3(2) . . . . ?
O1A C26A C27A N3A 175.01(14) . . . . ?
N1A C5A C6A C1A 178.71(15) . . . . ?
N1A C5A C6A C7A 1.6(2) . . . . ?
C1A C2A C3A C4A 0.1(3) . . . . ?
C1A C6A C7A C8A -174.07(15) . . . . ?
N2A C10A C11A C12A -3.8(2) . . . . ?
N2A C10A C19A C20A 56.3(2) . . . . ?
N2A C10A C19A C24A -132.53(18) . . . . ?
N2A C13A C14A C15A 175.04(14) . . . . ?
N2A C13A C18A C17A -175.92(15) . . . . ?
C2A C1A C6A C5A -1.5(2) . . . . ?
C2A C1A C6A C7A 175.44(16) . . . . ?
C2A C3A C4A C5A -1.4(3) . . . . ?
C3A C4A C5A N1A -177.33(16) . . . . ?
C3A C4A C5A C6A 1.2(2) . . . . ?
C4A C5A C6A C1A 0.2(2) . . . . ?
C4A C5A C6A C7A -176.87(15) . . . . ?
C5A N1A C9A N2A -176.61(13) . . . . ?
C5A N1A C9A C8A 2.8(2) . . . . ?
C5A C6A C7A C8A 2.9(2) . . . . ?
C6A C1A C2A C3A 1.4(3) . . . . ?
C6A C7A C8A C9A -4.4(2) . . . . ?
C6A C7A C8A C12A 177.05(14) . . . . ?
C7A C8A C9A N1A 1.6(2) . . . . ?
C7A C8A C9A N2A -179.10(13) . . . . ?
C7A C8A C12A C11A -173.80(14) . . . . ?
C7A C8A C12A C25A 2.9(2) . . . . ?
C8A C12A C25A C26A -23.4(3) . . . . ?
C8A C12A C25A C28A 161.06(14) . . . . ?
C9A N1A C5A C4A 174.14(15) . . . . ?
C9A N1A C5A C6A -4.4(2) . . . . ?
C9A N2A C10A C11A 11.6(2) . . . . ?
C9A N2A C10A C19A -161.79(14) . . . . ?
C9A N2A C13A C14A 77.47(19) . . . . ?
C9A N2A C13A C18A -105.32(17) . . . . ?
C9A C8A C12A C11A 7.7(2) . . . . ?
C9A C8A C12A C25A -175.66(14) . . . . ?
C10A N2A C9A N1A 170.05(14) . . . . ?
C10A N2A C9A C8A -9.3(2) . . . . ?
C10A N2A C13A C14A -108.62(17) . . . . ?
C10A N2A C13A C18A 68.59(19) . . . . ?
C10A C11A C12A C8A -5.8(2) . . . . ?
C10A C11A C12A C25A 177.23(15) . . . . ?
C10A C19A C20A C21A 171.38(16) . . . . ?
C10A C19A C24A C23A -171.28(19) . . . . ?
C11A C10A C19A C20A -117.28(18) . . . . ?
C11A C10A C19A C24A 53.9(2) . . . . ?
C11A C12A C25A C26A 153.18(17) . . . . ?
C11A C12A C25A C28A -22.4(2) . . . . ?
C12A C8A C9A N1A -179.80(14) . . . . ?
C12A C8A C9A N2A -0.5(2) . . . . ?
C12A C25A C26A O1A 9.1(3) . . . . ?
C12A C25A C26A C27A -170.04(16) . . . . ?
C12A C25A C28A O3A -11.2(3) . . . . ?
C12A C25A C28A N3A 172.26(13) . . . . ?
C13A N2A C9A N1A -16.1(2) . . . . ?
C13A N2A C9A C8A 164.50(13) . . . . ?
C13A N2A C10A C11A -162.36(15) . . . . ?
C13A N2A C10A C19A 24.2(2) . . . . ?
C13A C14A C15A C16A 0.8(2) . . . . ?
C14A C13A C18A C17A 1.3(3) . . . . ?
C14A C15A C16A Br1A -179.76(13) . . . . ?
C14A C15A C16A C17A 1.1(3) . . . . ?
C15A C16A C17A C18A -1.9(3) . . . . ?
C16A C17A C18A C13A 0.7(3) . . . . ?
C18A C13A C14A C15A -2.0(2) . . . . ?
C19A C10A C11A C12A 169.67(15) . . . . ?
C19A C20A C21A C22A 0.1(3) . . . . ?
C20A C19A C24A C23A -0.1(3) . . . . ?
C20A C21A C22A C23A -0.4(3) . . . . ?
C21A C22A C23A C24A 0.4(4) . . . . ?
C22A C23A C24A C19A -0.1(4) . . . . ?
C24A C19A C20A C21A 0.1(3) . . . . ?
C25A C26A C27A O2A 174.99(16) . . . . ?
C25A C26A C27A N3A -5.68(17) . . . . ?
C26A C25A C28A O3A 172.09(16) . . . . ?
C26A C25A C28A N3A -4.40(17) . . . . ?
C27A N3A C28A O3A -176.11(15) . . . . ?
C27A N3A C28A C25A 0.74(18) . . . . ?
C27A N3A C29A C30A -93.6(2) . . . . ?
C28A N3A C27A O2A -177.71(16) . . . . ?
C28A N3A C27A C26A 2.97(17) . . . . ?
C28A N3A C29A C30A 94.9(2) . . . . ?
C28A C25A C26A O1A -174.92(17) . . . . ?
C28A C25A C26A C27A 5.94(16) . . . . ?
C29A N3A C27A O2A 9.8(3) . . . . ?
C29A N3A C27A C26A -169.54(14) . . . . ?
C29A N3A C28A O3A -3.5(2) . . . . ?
C29A N3A C28A C25A 173.36(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
