# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_RM200723_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2387347'
loop_
_audit_author_name
_audit_author_address
'Uttam Kumar Das'
;Mahatma Gandhi Central University
India
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H41 Br N4 O3'
_chemical_formula_weight         681.66

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'
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'
Br Br -0.2901 2.4595 '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                   11.899(4)
_cell_length_b                   12.929(4)
_cell_length_c                   13.569(5)
_cell_angle_alpha                63.285(10)
_cell_angle_beta                 70.822(11)
_cell_angle_gamma                70.907(10)
_cell_volume                     1720.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    499
_cell_measurement_theta_min      2.242
_cell_measurement_theta_max      30.207

_exptl_crystal_description       plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.236
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_detector_area_resol_mean 3
_diffrn_reflns_number            24043
_diffrn_reflns_av_unetI/netI     0.1419
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.242
_diffrn_reflns_theta_max         30.207
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             9990
_reflns_number_gt                5606
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²+0.6891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9990
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0922
_refine_ls_wR_factor_ref         0.2625
_refine_ls_wR_factor_gt          0.2307
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_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
Br1 Br 0.68914(5) 0.59361(5) -0.10112(4) 0.0704(2) Uani 1 1 d . . . . .
O1 O 0.1699(3) 0.7751(3) 0.1014(3) 0.0538(8) Uani 1 1 d . . . . .
H1 H 0.166765 0.782657 0.160661 0.081 Uiso 1 1 calc R U . . .
O15 O -0.0635(2) 0.8333(3) 0.5511(3) 0.0518(8) Uani 1 1 d . . . . .
O34 O 0.42493(19) 0.4569(2) 0.6419(2) 0.0351(6) Uani 1 1 d . . . . .
N41 N 0.6561(2) 0.7443(3) 0.5352(3) 0.0357(7) Uani 1 1 d . . . . .
N13 N 0.1186(2) 0.6991(2) 0.5757(2) 0.0278(6) Uani 1 1 d . . . . .
N27 N 0.2441(3) 0.1211(3) 0.8022(3) 0.0417(7) Uani 1 1 d . . . . .
C43 C 0.8186(4) 0.5762(4) 0.6199(4) 0.0444(9) Uani 1 1 d . . . . .
H43A H 0.840138 0.621206 0.650395 0.067 Uiso 1 1 calc R U . . .
H43B H 0.891103 0.519544 0.600557 0.067 Uiso 1 1 calc R U . . .
H43C H 0.756283 0.533224 0.676647 0.067 Uiso 1 1 calc R U . . .
C42 C 0.7697(3) 0.6599(3) 0.5156(3) 0.0356(8) Uani 1 1 d . . . . .
H42A H 0.832230 0.704972 0.460236 0.043 Uiso 1 1 calc R U . . .
H42B H 0.755940 0.612858 0.481483 0.043 Uiso 1 1 calc R U . . .
C39 C 0.5447(3) 0.7130(3) 0.5703(3) 0.0290(7) Uani 1 1 d . . . . .
C38 C 0.4344(3) 0.7968(3) 0.5830(3) 0.0332(7) Uani 1 1 d . . . . .
H38 H 0.437206 0.874811 0.569399 0.040 Uiso 1 1 calc R U . . .
C37 C 0.3230(3) 0.7665(3) 0.6149(3) 0.0331(7) Uani 1 1 d . . . . .
H37 H 0.251050 0.824494 0.623574 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3119(3) 0.6533(3) 0.6350(3) 0.0271(6) Uani 1 1 d . . . . .
C22 C 0.1883(3) 0.6235(3) 0.6668(3) 0.0257(6) Uani 1 1 d . . . . .
C12 C 0.1508(3) 0.6894(3) 0.4676(3) 0.0338(7) Uani 1 1 d . . . . .
H12A H 0.075205 0.709552 0.441198 0.041 Uiso 1 1 calc R U . . .
H12B H 0.189627 0.605811 0.477842 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2355(4) 0.7668(4) 0.3769(3) 0.0452(9) Uani 1 1 d . . . . .
H10 H 0.316959 0.736871 0.397208 0.054 Uiso 1 1 calc R U . . .
N9 N 0.2486(3) 0.7537(3) 0.2703(3) 0.0448(8) Uani 1 1 d . . . . .
C8 C 0.3548(4) 0.7166(3) 0.2215(3) 0.0407(8) Uani 1 1 d . . . . .
H8 H 0.421059 0.696921 0.255646 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3794(4) 0.7029(3) 0.1148(3) 0.0405(8) Uani 1 1 d . . . . .
C2 C 0.2865(4) 0.7341(4) 0.0574(3) 0.0428(9) Uani 1 1 d . . . . .
C3 C 0.3149(4) 0.7240(4) -0.0463(4) 0.0486(10) Uani 1 1 d . . . . .
H3 H 0.252152 0.745802 -0.085153 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4344(5) 0.6822(4) -0.0936(4) 0.0526(11) Uani 1 1 d . . . . .
H4 H 0.453635 0.675541 -0.164538 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1943(5) 0.8946(4) 0.3588(4) 0.0660(14) Uani 1 1 d . . . . .
H11A H 0.254999 0.938119 0.299690 0.099 Uiso 1 1 calc R U . . .
H11B H 0.184699 0.903674 0.429212 0.099 Uiso 1 1 calc R U . . .
H11C H 0.116148 0.926216 0.335472 0.099 Uiso 1 1 calc R U . . .
C21 C 0.1039(3) 0.6599(3) 0.7632(3) 0.0308(7) Uani 1 1 d . . . . .
C20 C 0.1198(4) 0.6176(4) 0.8736(4) 0.0431(9) Uani 1 1 d . . . . .
H20 H 0.189609 0.559756 0.896800 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0291(4) 0.6635(5) 0.9479(4) 0.0577(12) Uani 1 1 d . . . . .
H19 H 0.037580 0.637276 1.023210 0.069 Uiso 1 1 calc R U . . .
C18 C -0.0744(4) 0.7479(5) 0.9135(5) 0.0642(14) Uani 1 1 d . . . . .
H18 H -0.135150 0.777898 0.965714 0.077 Uiso 1 1 calc R U . . .
C17 C -0.0889(4) 0.7869(4) 0.8071(4) 0.0509(11) Uani 1 1 d . . . . .
H17 H -0.159868 0.843239 0.784876 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0021(3) 0.7436(3) 0.7288(4) 0.0378(8) Uani 1 1 d . . . . .
C14 C 0.0098(3) 0.7678(3) 0.6101(3) 0.0350(8) Uani 1 1 d . . . . .
C40 C 0.5349(3) 0.5989(3) 0.5925(3) 0.0312(7) Uani 1 1 d . . . . .
H40 H 0.606437 0.539679 0.586211 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4208(3) 0.5721(3) 0.6236(3) 0.0272(6) Uani 1 1 d . . . . .
C33 C 0.3169(3) 0.4166(3) 0.6865(3) 0.0274(6) Uani 1 1 d . . . . .
C32 C 0.3321(3) 0.2955(3) 0.7197(3) 0.0317(7) Uani 1 1 d . . . . .
H32 H 0.411773 0.247834 0.711151 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2309(3) 0.2430(3) 0.7657(3) 0.0310(7) Uani 1 1 d . . . . .
C28 C 0.1419(4) 0.0624(3) 0.8647(4) 0.0443(9) Uani 1 1 d . . . . .
H28A H 0.078114 0.110859 0.904223 0.053 Uiso 1 1 calc R U . . .
H28B H 0.169711 -0.015266 0.922675 0.053 Uiso 1 1 calc R U . . .
C29 C 0.0870(5) 0.0431(5) 0.7895(5) 0.0663(14) Uani 1 1 d . . . . .
H29A H 0.058349 0.119673 0.732335 0.099 Uiso 1 1 calc R U . . .
H29B H 0.018298 0.004277 0.835458 0.099 Uiso 1 1 calc R U . . .
H29C H 0.148844 -0.007204 0.752045 0.099 Uiso 1 1 calc R U . . .
C30 C 0.3654(4) 0.0457(3) 0.7874(4) 0.0522(11) Uani 1 1 d . . . . .
H30A H 0.415839 0.088628 0.714581 0.063 Uiso 1 1 calc R U . . .
H30B H 0.358037 -0.026432 0.783635 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4296(5) 0.0093(5) 0.8809(5) 0.0774(17) Uani 1 1 d . . . . .
H31A H 0.453212 0.078060 0.874955 0.116 Uiso 1 1 calc R U . . .
H31B H 0.502583 -0.052585 0.874181 0.116 Uiso 1 1 calc R U . . .
H31C H 0.374826 -0.021358 0.954203 0.116 Uiso 1 1 calc R U . . .
C25 C 0.1148(3) 0.3177(3) 0.7749(3) 0.0326(7) Uani 1 1 d . . . . .
H25 H 0.043976 0.285343 0.805064 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1034(3) 0.4392(3) 0.7400(3) 0.0304(7) Uani 1 1 d . . . . .
H24 H 0.024025 0.487984 0.745781 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2035(3) 0.4921(3) 0.6969(3) 0.0268(6) Uani 1 1 d . . . . .
C44 C 0.6631(3) 0.8617(3) 0.5203(3) 0.0360(8) Uani 1 1 d . . . . .
H44A H 0.602941 0.922081 0.475836 0.043 Uiso 1 1 calc R U . . .
H44B H 0.744996 0.875975 0.475693 0.043 Uiso 1 1 calc R U . . .
C45 C 0.6398(3) 0.8785(4) 0.6295(3) 0.0410(8) Uani 1 1 d . . . . .
H45A H 0.556692 0.870369 0.671946 0.062 Uiso 1 1 calc R U . . .
H45B H 0.649810 0.957562 0.612260 0.062 Uiso 1 1 calc R U . . .
H45C H 0.697986 0.818333 0.674938 0.062 Uiso 1 1 calc R U . . .
C6 C 0.4990(4) 0.6600(4) 0.0669(3) 0.0446(9) Uani 1 1 d . . . . .
H6 H 0.562267 0.637409 0.105400 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5256(4) 0.6502(4) -0.0357(4) 0.0472(10) Uani 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
Br1 C5 1.905(4) . ?
O1 C2 1.349(5) . ?
O1 H1 0.8400 . ?
O15 C14 1.219(4) . ?
O34 C35 1.382(4) . ?
O34 C33 1.391(4) . ?
N41 C39 1.381(4) . ?
N41 C44 1.465(4) . ?
N41 C42 1.466(4) . ?
N13 C14 1.381(4) . ?
N13 C12 1.443(5) . ?
N13 C22 1.492(4) . ?
N27 C26 1.393(4) . ?
N27 C28 1.457(5) . ?
N27 C30 1.463(5) . ?
C43 C42 1.505(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C39 C40 1.404(4) . ?
C39 C38 1.420(5) . ?
C38 C37 1.381(4) . ?
C38 H38 0.9500 . ?
C37 C36 1.406(4) . ?
C37 H37 0.9500 . ?
C36 C35 1.389(4) . ?
C36 C22 1.517(4) . ?
C22 C23 1.519(4) . ?
C22 C21 1.525(5) . ?
C12 C10 1.506(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 N9 1.483(5) . ?
C10 C11 1.488(6) . ?
C10 H10 1.0000 . ?
N9 C8 1.267(5) . ?
C8 C7 1.461(6) . ?
C8 H8 0.9500 . ?
C7 C6 1.398(6) . ?
C7 C2 1.408(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.392(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(7) . ?
C4 H4 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C16 1.384(5) . ?
C21 C20 1.399(6) . ?
C20 C19 1.393(6) . ?
C20 H20 0.9500 . ?
C19 C18 1.403(8) . ?
C19 H19 0.9500 . ?
C18 C17 1.349(7) . ?
C18 H18 0.9500 . ?
C17 C16 1.412(5) . ?
C17 H17 0.9500 . ?
C16 C14 1.473(6) . ?
C40 C35 1.394(4) . ?
C40 H40 0.9500 . ?
C33 C32 1.386(4) . ?
C33 C23 1.390(4) . ?
C32 C26 1.400(4) . ?
C32 H32 0.9500 . ?
C26 C25 1.407(5) . ?
C28 C29 1.518(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.509(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C25 C24 1.393(5) . ?
C25 H25 0.9500 . ?
C24 C23 1.394(4) . ?
C24 H24 0.9500 . ?
C44 C45 1.518(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C6 C5 1.378(6) . ?
C6 H6 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 H1 109.5 . . ?
C35 O34 C33 118.7(2) . . ?
C39 N41 C44 120.5(3) . . ?
C39 N41 C42 121.0(3) . . ?
C44 N41 C42 118.5(3) . . ?
C14 N13 C12 122.1(3) . . ?
C14 N13 C22 113.4(3) . . ?
C12 N13 C22 123.8(3) . . ?
C26 N27 C28 122.5(3) . . ?
C26 N27 C30 120.0(3) . . ?
C28 N27 C30 117.3(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N41 C42 C43 114.6(3) . . ?
N41 C42 H42A 108.6 . . ?
C43 C42 H42A 108.6 . . ?
N41 C42 H42B 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
N41 C39 C40 122.0(3) . . ?
N41 C39 C38 121.0(3) . . ?
C40 C39 C38 117.0(3) . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C37 C36 122.7(3) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C35 C36 C37 115.6(3) . . ?
C35 C36 C22 122.9(3) . . ?
C37 C36 C22 121.6(3) . . ?
N13 C22 C36 111.4(3) . . ?
N13 C22 C23 112.2(2) . . ?
C36 C22 C23 110.0(2) . . ?
N13 C22 C21 100.3(2) . . ?
C36 C22 C21 111.5(2) . . ?
C23 C22 C21 111.0(3) . . ?
N13 C12 C10 115.0(3) . . ?
N13 C12 H12A 108.5 . . ?
C10 C12 H12A 108.5 . . ?
N13 C12 H12B 108.5 . . ?
C10 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
N9 C10 C11 109.2(4) . . ?
N9 C10 C12 107.3(3) . . ?
C11 C10 C12 114.8(4) . . ?
N9 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C12 C10 H10 108.5 . . ?
C8 N9 C10 117.6(3) . . ?
N9 C8 C7 122.5(4) . . ?
N9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C6 C7 C2 119.0(4) . . ?
C6 C7 C8 119.1(4) . . ?
C2 C7 C8 121.9(4) . . ?
O1 C2 C3 119.5(4) . . ?
O1 C2 C7 120.6(4) . . ?
C3 C2 C7 119.9(4) . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C21 C20 121.7(3) . . ?
C16 C21 C22 110.6(3) . . ?
C20 C21 C22 127.6(3) . . ?
C19 C20 C21 117.3(4) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C21 C16 C17 119.4(4) . . ?
C21 C16 C14 109.1(3) . . ?
C17 C16 C14 131.5(4) . . ?
O15 C14 N13 124.8(4) . . ?
O15 C14 C16 128.7(3) . . ?
N13 C14 C16 106.5(3) . . ?
C35 C40 C39 120.3(3) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
O34 C35 C36 122.5(3) . . ?
O34 C35 C40 114.0(3) . . ?
C36 C35 C40 123.5(3) . . ?
C32 C33 C23 123.2(3) . . ?
C32 C33 O34 114.4(3) . . ?
C23 C33 O34 122.4(3) . . ?
C33 C32 C26 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C26 C32 H32 119.7 . . ?
N27 C26 C32 121.5(3) . . ?
N27 C26 C25 120.9(3) . . ?
C32 C26 C25 117.6(3) . . ?
N27 C28 C29 112.9(4) . . ?
N27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N27 C30 C31 113.5(4) . . ?
N27 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N27 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C24 C23 122.9(3) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C33 C23 C24 115.7(3) . . ?
C33 C23 C22 122.6(3) . . ?
C24 C23 C22 121.6(3) . . ?
N41 C44 C45 114.6(3) . . ?
N41 C44 H44A 108.6 . . ?
C45 C44 H44A 108.6 . . ?
N41 C44 H44B 108.6 . . ?
C45 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 Br1 120.0(3) . . ?
C4 C5 Br1 119.0(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C45 H45C Br1 0.98 3.12 3.893(4) 136.8 1_556 yes
C44 H44B O15 0.99 2.60 3.297(4) 127.7 1_655 yes
C25 H25 O1 0.95 2.64 3.584(4) 170.7 2_566 yes
C8 H8 O34 0.95 2.46 3.307(5) 148.6 2_666 yes
O1 H1 N9 0.84 1.88 2.622(5) 147.4 . yes
C45 H45C Br1 0.98 3.12 3.893(4) 136.8 1_556 yes
C44 H44B O15 0.99 2.60 3.297(4) 127.7 1_655 yes
C25 H25 O1 0.95 2.64 3.584(4) 170.7 2_566 yes
C8 H8 O34 0.95 2.46 3.307(5) 148.6 2_666 yes
O1 H1 N9 0.84 1.88 2.622(5) 147.4 . yes
C45 H45C Br1 0.98 3.12 3.893(4) 136.8 1_556 yes
C44 H44B O15 0.99 2.60 3.297(4) 127.7 1_655 yes
C25 H25 O1 0.95 2.64 3.584(4) 170.7 2_566 yes
C8 H8 O34 0.95 2.46 3.307(5) 148.6 2_666 yes
O1 H1 N9 0.84 1.88 2.622(5) 147.4 . yes
C45 H45C Br1 0.98 3.12 3.893(4) 136.8 1_556 yes
C44 H44B O15 0.99 2.60 3.297(4) 127.7 1_655 yes
C25 H25 O1 0.95 2.64 3.584(4) 170.7 2_566 yes
C8 H8 O34 0.95 2.46 3.307(5) 148.6 2_666 yes
O1 H1 N9 0.84 1.88 2.622(5) 147.4 . yes

_refine_diff_density_max         0.844
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.111



