# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_tp_yz_me_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2347205'
loop_
_audit_author_name
_audit_author_address
'Zhi Yang'
;Sichuan University
China
;
_audit_update_record             
;
2024-04-10 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C14 H14 N O3'
_chemical_formula_sum            'C14 H14 Br N O3'
_chemical_formula_weight         324.17
_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           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                   10.2580(8)
_cell_length_b                   12.5884(9)
_cell_length_c                   21.5327(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.556(3)
_cell_angle_gamma                90
_cell_volume                     2762.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5422
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.143
_cell_measurement_theta_min      2.571
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.7025.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31343
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         1.998
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3688
_reflns_number_total             6314
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.007
_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)+(0.0215P)²+0.7312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6A), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C)
2.d Idealised tetrahedral OH refined as rotating group:
 O6(H6), O4(H4)
;
_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
Br01 Br 0.26898(3) -0.14670(3) 0.07811(2) 0.05041(12) Uani 1 1 d . . . . .
Br02 Br 0.19665(3) 0.70104(3) 0.31567(2) 0.05642(13) Uani 1 1 d . . . . .
O1 O 0.0773(2) 0.35255(18) 0.24865(11) 0.0475(6) Uani 1 1 d . . . . .
O6 O 0.44388(19) 0.04303(18) 0.12702(12) 0.0495(6) Uani 1 1 d . . . . .
H6 H 0.3956 -0.0073 0.1128 0.074 Uiso 1 1 calc R U . . .
O3 O 0.2317(2) 0.3336(2) 0.32946(14) 0.0698(8) Uani 1 1 d . . . . .
O4 O 0.06736(19) 0.57358(16) 0.41410(12) 0.0440(6) Uani 1 1 d . . . . .
H4 H 0.1107 0.6163 0.3946 0.066 Uiso 1 1 calc R U . . .
O5 O 0.3369(3) 0.1969(2) 0.57137(14) 0.0617(7) Uani 1 1 d . . . . .
N1 N 0.3870(2) 0.25561(18) 0.22901(13) 0.0342(6) Uani 1 1 d . . . . .
O2 O 0.4692(2) 0.2202(2) 0.49756(14) 0.0733(9) Uani 1 1 d . . . . .
N3 N 0.1533(2) 0.32735(18) 0.48806(13) 0.0364(6) Uani 1 1 d . . . . .
C1 C -0.0062(3) 0.4096(3) 0.2874(2) 0.0638(12) Uani 1 1 d . . . . .
H1A H -0.0148 0.3685 0.3254 0.096 Uiso 1 1 calc R U . . .
H1B H -0.0931 0.4198 0.2641 0.096 Uiso 1 1 calc R U . . .
H1C H 0.0328 0.4789 0.2988 0.096 Uiso 1 1 calc R U . . .
C2 C 0.1907(3) 0.3185(3) 0.27621(19) 0.0420(8) Uani 1 1 d . . . . .
C29 C 0.2556(3) 0.2514(2) 0.23146(16) 0.0351(8) Uani 1 1 d . . . . .
C4 C 0.4720(3) 0.3418(2) 0.26120(18) 0.0457(9) Uani 1 1 d . . . . .
H4A H 0.4361 0.3632 0.3001 0.055 Uiso 1 1 calc R U . . .
H4B H 0.5618 0.3139 0.2728 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4781(3) 0.4372(2) 0.21949(17) 0.0392(8) Uani 1 1 d . . . . .
C6 C 0.3727(3) 0.5053(3) 0.2076(2) 0.0575(11) Uani 1 1 d . . . . .
H6A H 0.2943 0.4917 0.2258 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3797(3) 0.5924(3) 0.1698(2) 0.0627(12) Uani 1 1 d . . . . .
H7 H 0.3055 0.6375 0.1613 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4927(4) 0.6148(3) 0.1443(2) 0.0570(10) Uani 1 1 d . . . . .
H8 H 0.4971 0.6751 0.1181 0.068 Uiso 1 1 calc R U . . .
C9 C 0.1821(3) 0.1770(2) 0.19606(16) 0.0352(8) Uani 1 1 d . . . . .
H9 H 0.0895 0.1759 0.1960 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2416(3) 0.1042(2) 0.16064(16) 0.0371(8) Uani 1 1 d . . . . .
H10 H 0.1908 0.0521 0.1368 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3758(3) 0.1078(2) 0.16027(16) 0.0353(8) Uani 1 1 d . . . . .
C12 C 0.4464(3) 0.1868(2) 0.19409(16) 0.0371(8) Uani 1 1 d . . . . .
H12 H 0.5383 0.1921 0.1925 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5915(3) 0.4599(3) 0.19363(19) 0.0507(10) Uani 1 1 d . . . . .
H13 H 0.6649 0.4137 0.2010 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5994(4) 0.5498(3) 0.1568(2) 0.0603(11) Uani 1 1 d . . . . .
H14 H 0.6790 0.5661 0.1403 0.072 Uiso 1 1 calc R U . . .
C15 C 0.5655(4) 0.1484(4) 0.5301(3) 0.1044(19) Uani 1 1 d . . . . .
H15A H 0.6088 0.1836 0.5675 0.157 Uiso 1 1 calc R U . . .
H15B H 0.6310 0.1293 0.5023 0.157 Uiso 1 1 calc R U . . .
H15C H 0.5212 0.0840 0.5424 0.157 Uiso 1 1 calc R U . . .
C16 C 0.3640(3) 0.2388(3) 0.52488(19) 0.0465(9) Uani 1 1 d . . . . .
C17 C 0.2867(3) 0.3253(2) 0.49063(16) 0.0372(8) Uani 1 1 d . . . . .
C18 C 0.0762(3) 0.2336(2) 0.50823(18) 0.0442(9) Uani 1 1 d . . . . .
H18A H 0.1146 0.2099 0.5502 0.053 Uiso 1 1 calc R U . . .
H18B H -0.0155 0.2557 0.5112 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0771(3) 0.1430(2) 0.46295(18) 0.0422(8) Uani 1 1 d . . . . .
C20 C 0.1391(3) 0.0477(3) 0.4799(2) 0.0510(10) Uani 1 1 d . . . . .
H20 H 0.1876 0.0401 0.5200 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1299(3) -0.0362(3) 0.4383(2) 0.0574(11) Uani 1 1 d . . . . .
H21 H 0.1722 -0.1015 0.4501 0.069 Uiso 1 1 calc R U . . .
C22 C 0.0621(3) -0.0272(3) 0.3812(2) 0.0646(12) Uani 1 1 d . . . . .
H22 H 0.0570 -0.0859 0.3532 0.078 Uiso 1 1 calc R U . . .
C23 C 0.0075(3) 0.1514(3) 0.4040(2) 0.0552(10) Uani 1 1 d . . . . .
H23 H -0.0356 0.2162 0.3918 0.066 Uiso 1 1 calc R U . . .
C24 C 0.0000(4) 0.0670(3) 0.3630(2) 0.0658(12) Uani 1 1 d . . . . .
H24 H -0.0475 0.0736 0.3226 0.079 Uiso 1 1 calc R U . . .
C25 C 0.0848(3) 0.4093(2) 0.46173(16) 0.0367(8) Uani 1 1 d . . . . .
H25 H -0.0082 0.4086 0.4598 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1456(3) 0.4947(2) 0.43735(16) 0.0365(8) Uani 1 1 d . . . . .
C27 C 0.2812(3) 0.4934(2) 0.43801(16) 0.0388(8) Uani 1 1 d . . . . .
H27 H 0.3255 0.5505 0.4206 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3494(3) 0.4081(3) 0.46426(16) 0.0396(8) Uani 1 1 d . . . . .
H28 H 0.4420 0.4059 0.4644 0.048 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
O1 C1 1.452(4) . ?
O1 C2 1.315(4) . ?
O6 H6 0.8400 . ?
O6 C11 1.334(4) . ?
O3 C2 1.191(4) . ?
O4 H4 0.8400 . ?
O4 C26 1.338(3) . ?
O5 C16 1.192(4) . ?
N1 C29 1.357(3) . ?
N1 C4 1.510(4) . ?
N1 C12 1.338(4) . ?
O2 C15 1.457(4) . ?
O2 C16 1.308(4) . ?
N3 C17 1.363(4) . ?
N3 C18 1.511(4) . ?
N3 C25 1.337(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C29 1.493(5) . ?
C29 C9 1.377(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.506(5) . ?
C5 C6 1.381(4) . ?
C5 C13 1.376(4) . ?
C6 H6A 0.9500 . ?
C6 C7 1.372(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(5) . ?
C8 H8 0.9500 . ?
C8 C14 1.369(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.390(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.491(5) . ?
C17 C28 1.381(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.502(5) . ?
C19 C20 1.387(4) . ?
C19 C23 1.387(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.346(6) . ?
C22 H22 0.9500 . ?
C22 C24 1.382(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.376(4) . ?
C26 C27 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(4) . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 116.8(3) . . ?
C11 O6 H6 109.5 . . ?
C26 O4 H4 109.5 . . ?
C29 N1 C4 122.3(3) . . ?
C12 N1 C29 121.0(3) . . ?
C12 N1 C4 116.6(2) . . ?
C16 O2 C15 116.4(4) . . ?
C17 N3 C18 122.0(2) . . ?
C25 N3 C17 120.5(3) . . ?
C25 N3 C18 117.2(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C29 109.2(3) . . ?
O3 C2 O1 125.4(3) . . ?
O3 C2 C29 125.2(3) . . ?
N1 C29 C2 121.4(3) . . ?
N1 C29 C9 119.2(3) . . ?
C9 C29 C2 119.0(3) . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 N1 111.1(3) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C6 C5 C4 121.4(3) . . ?
C13 C5 C4 120.1(3) . . ?
C13 C5 C6 118.5(3) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C14 119.6(4) . . ?
C14 C8 H8 120.2 . . ?
C29 C9 H9 119.7 . . ?
C29 C9 C10 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
O6 C11 C10 124.6(3) . . ?
O6 C11 C12 116.5(3) . . ?
C10 C11 C12 118.9(3) . . ?
N1 C12 C11 121.0(3) . . ?
N1 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C5 C13 H13 119.8 . . ?
C5 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C8 C14 C13 120.1(3) . . ?
C8 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 O2 125.6(3) . . ?
O5 C16 C17 125.2(3) . . ?
O2 C16 C17 109.2(3) . . ?
N3 C17 C16 120.6(3) . . ?
N3 C17 C28 118.8(3) . . ?
C28 C17 C16 120.5(3) . . ?
N3 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 N3 111.4(3) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 C23 118.7(3) . . ?
C23 C19 C18 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C24 120.3(4) . . ?
C24 C22 H22 119.9 . . ?
C19 C23 H23 119.6 . . ?
C24 C23 C19 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C24 H24 120.3 . . ?
C23 C24 C22 119.3(4) . . ?
C23 C24 H24 120.3 . . ?
N3 C25 H25 119.2 . . ?
N3 C25 C26 121.7(3) . . ?
C26 C25 H25 119.2 . . ?
O4 C26 C25 116.4(3) . . ?
O4 C26 C27 124.7(3) . . ?
C25 C26 C27 118.9(3) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.5(3) . . ?
C28 C27 H27 120.8 . . ?
C17 C28 H28 119.2 . . ?
C27 C28 C17 121.5(3) . . ?
C27 C28 H28 119.2 . . ?

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
O1 C2 C29 N1 141.4(3) . . . . ?
O1 C2 C29 C9 -44.6(4) . . . . ?
O6 C11 C12 N1 -179.9(3) . . . . ?
O3 C2 C29 N1 -42.6(5) . . . . ?
O3 C2 C29 C9 131.5(4) . . . . ?
O4 C26 C27 C28 178.9(3) . . . . ?
O5 C16 C17 N3 -34.5(5) . . . . ?
O5 C16 C17 C28 141.5(4) . . . . ?
N1 C29 C9 C10 3.0(5) . . . . ?
N1 C4 C5 C6 73.5(4) . . . . ?
N1 C4 C5 C13 -108.3(3) . . . . ?
O2 C16 C17 N3 148.6(3) . . . . ?
O2 C16 C17 C28 -35.5(4) . . . . ?
N3 C17 C28 C27 2.5(5) . . . . ?
N3 C18 C19 C20 113.9(3) . . . . ?
N3 C18 C19 C23 -70.4(4) . . . . ?
N3 C25 C26 O4 -177.8(3) . . . . ?
N3 C25 C26 C27 2.6(5) . . . . ?
C1 O1 C2 O3 -2.6(5) . . . . ?
C1 O1 C2 C29 173.4(3) . . . . ?
C2 C29 C9 C10 -171.2(3) . . . . ?
C29 N1 C4 C5 -87.8(4) . . . . ?
C29 N1 C12 C11 -1.2(5) . . . . ?
C29 C9 C10 C11 -1.1(5) . . . . ?
C4 N1 C29 C2 -12.4(4) . . . . ?
C4 N1 C29 C9 173.6(3) . . . . ?
C4 N1 C12 C11 -176.9(3) . . . . ?
C4 C5 C6 C7 179.6(4) . . . . ?
C4 C5 C13 C14 -177.8(3) . . . . ?
C5 C6 C7 C8 -1.5(6) . . . . ?
C5 C13 C14 C8 -2.1(6) . . . . ?
C6 C5 C13 C14 0.5(5) . . . . ?
C6 C7 C8 C14 -0.1(6) . . . . ?
C7 C8 C14 C13 1.9(6) . . . . ?
C9 C10 C11 O6 -178.7(3) . . . . ?
C9 C10 C11 C12 -1.9(5) . . . . ?
C10 C11 C12 N1 3.1(5) . . . . ?
C12 N1 C29 C2 172.2(3) . . . . ?
C12 N1 C29 C9 -1.8(4) . . . . ?
C12 N1 C4 C5 87.8(3) . . . . ?
C13 C5 C6 C7 1.3(6) . . . . ?
C15 O2 C16 O5 -5.3(6) . . . . ?
C15 O2 C16 C17 171.6(3) . . . . ?
C16 C17 C28 C27 -173.5(3) . . . . ?
C17 N3 C18 C19 -70.6(4) . . . . ?
C17 N3 C25 C26 -1.1(5) . . . . ?
C18 N3 C17 C16 -12.0(4) . . . . ?
C18 N3 C17 C28 172.0(3) . . . . ?
C18 N3 C25 C26 -174.8(3) . . . . ?
C18 C19 C20 C21 175.5(3) . . . . ?
C18 C19 C23 C24 -175.9(3) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C19 C23 C24 C22 0.4(6) . . . . ?
C20 C19 C23 C24 -0.1(5) . . . . ?
C20 C21 C22 C24 0.0(6) . . . . ?
C21 C22 C24 C23 -0.4(6) . . . . ?
C23 C19 C20 C21 -0.2(5) . . . . ?
C25 N3 C17 C16 174.6(3) . . . . ?
C25 N3 C17 C28 -1.5(4) . . . . ?
C25 N3 C18 C19 103.0(3) . . . . ?
C25 C26 C27 C28 -1.5(5) . . . . ?
C26 C27 C28 C17 -1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
