# Supplementary Information (SI) for Chemical Communications.
# 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).
# 
# 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_Ph3mVIm-Br
_database_code_depnum_ccdc_archive 'CCDC 2418964'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;University of Limerick
Ireland
;
_audit_update_record             
;
2025-01-22 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 N6, 3(Br), 2(H2 O)'
_chemical_formula_sum            'C24 H31 Br3 N6 O2'
_chemical_formula_weight         675.28

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'
Br Br -0.6763 1.2805 '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'

_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                   7.1766(3)
_cell_length_b                   11.8425(4)
_cell_length_c                   16.5364(6)
_cell_angle_alpha                84.628(2)
_cell_angle_beta                 87.323(2)
_cell_angle_gamma                81.602(2)
_cell_volume                     1383.46(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    159(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      3.79
_cell_measurement_theta_max      69.7

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.670
_shelx_estimated_absorpt_T_min   0.397
_shelx_estimated_absorpt_T_max   0.397
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      159(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55348
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_full        66.596
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4871
_reflns_number_gt                4218
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0458P)²+2.1560P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4871
_refine_ls_number_parameters     359
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.004
_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
Br1 Br 0.31979(6) 0.35351(3) 0.44632(2) 0.04003(12) Uani 1 1 d . . . . .
Br2 Br -0.05792(5) -0.04362(3) 0.85479(2) 0.03590(11) Uani 1 1 d . . . . .
Br3 Br 0.76409(5) 0.44982(3) 0.81495(2) 0.03931(12) Uani 1 1 d . . . . .
C1 C 0.5400(5) 0.1769(3) 0.7822(2) 0.0290(7) Uani 1 1 d . . . . .
H1 H 0.6222 0.1176 0.8104 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3607(5) 0.2090(3) 0.8145(2) 0.0297(7) Uani 1 1 d . . . . .
C3 C 0.2430(5) 0.2982(3) 0.7732(2) 0.0298(7) Uani 1 1 d . . . . .
H3 H 0.1200 0.3218 0.7949 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3035(5) 0.3524(3) 0.70109(19) 0.0288(7) Uani 1 1 d . . . . .
C5 C 0.4827(5) 0.3172(3) 0.66892(19) 0.0290(7) Uani 1 1 d . . . . .
H5 H 0.5238 0.3535 0.6189 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6022(5) 0.2293(3) 0.70959(19) 0.0292(7) Uani 1 1 d . . . . .
C7 C 0.2942(6) 0.1454(3) 0.8915(2) 0.0360(8) Uani 1 1 d . . . . .
H7A H 0.199(6) 0.100(4) 0.879(2) 0.044(11) Uiso 1 1 d . . . . .
H7B H 0.403(6) 0.096(3) 0.915(2) 0.038(10) Uiso 1 1 d . . . . .
N1A N 0.188(4) 0.217(2) 0.9611(18) 0.017(7) Uiso 0.199(14) 1 d D . P A 1
C8A C 0.319(4) 0.252(6) 1.009(4) 0.027(11) Uiso 0.199(14) 1 d D . P A 1
H8A H 0.4500 0.2247 1.0094 0.032 Uiso 0.199(14) 1 calc R U P A 1
C9A C 0.226(4) 0.332(3) 1.0551(19) 0.037(9) Uiso 0.199(14) 1 d D . P A 1
H9A H 0.2784 0.3718 1.0940 0.045 Uiso 0.199(14) 1 calc R U P A 1
N2A N 0.041(3) 0.3447(15) 1.0338(12) 0.017(4) Uiso 0.199(14) 1 d D . P A 1
C10A C 0.023(3) 0.281(2) 0.9741(17) 0.021(7) Uiso 0.199(14) 1 d D . P A 1
H10A H -0.0886 0.2802 0.9455 0.026 Uiso 0.199(14) 1 calc R U P A 1
C11A C -0.102(3) 0.4085(16) 1.0768(11) 0.032(6) Uiso 0.199(14) 1 d . . P A 1
H11A H -0.0727 0.4431 1.1232 0.038 Uiso 0.199(14) 1 calc R U P A 1
C12A C -0.282(4) 0.422(2) 1.0539(15) 0.047(7) Uiso 0.199(14) 1 d . . P A 1
H12A H -0.3135 0.3877 1.0076 0.057 Uiso 0.199(14) 1 calc R U P A 1
H12B H -0.3781 0.4658 1.0840 0.057 Uiso 0.199(14) 1 calc R U P A 1
N1B N 0.2163(10) 0.2234(6) 0.9497(5) 0.0290(17) Uani 0.801(14) 1 d D . P A 2
C8B C 0.3022(14) 0.2666(15) 1.0104(11) 0.040(3) Uani 0.801(14) 1 d D . P A 2
H8B H 0.4328 0.2535 1.0213 0.048 Uiso 0.801(14) 1 calc R U P A 2
C9B C 0.1655(14) 0.3315(5) 1.0517(4) 0.0364(16) Uani 0.801(14) 1 d D . P A 2
H9B H 0.1827 0.3728 1.0967 0.044 Uiso 0.801(14) 1 calc R U P A 2
N2B N -0.0029(8) 0.3266(5) 1.0165(4) 0.0331(12) Uani 0.801(14) 1 d D . P A 2
C10B C 0.0311(8) 0.2586(7) 0.9557(4) 0.0344(16) Uani 0.801(14) 1 d D . P A 2
H10B H -0.0612 0.2386 0.9223 0.041 Uiso 0.801(14) 1 calc R U P A 2
C11B C -0.1847(8) 0.3843(5) 1.0388(3) 0.0424(16) Uani 0.801(14) 1 d . . P A 2
H11B H -0.2894 0.3710 1.0097 0.051 Uiso 0.801(14) 1 calc R U P A 2
C12B C -0.2171(8) 0.4538(5) 1.0962(3) 0.0451(18) Uani 0.801(14) 1 d . . P A 2
H12C H -0.1158 0.4691 1.1266 0.054 Uiso 0.801(14) 1 calc R U P A 2
H12D H -0.3419 0.4891 1.1077 0.054 Uiso 0.801(14) 1 calc R U P A 2
C14 C 0.0730(5) 0.6553(3) 0.6973(2) 0.0345(8) Uani 1 1 d . . . . .
H14 H -0.0557 0.6609 0.6842 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1794(5) 0.4522(3) 0.6591(2) 0.0326(7) Uani 1 1 d . . . . .
H13A H 0.2073 0.4550 0.5998 0.039 Uiso 1 1 calc R U . . .
H13B H 0.0456 0.4415 0.6687 0.039 Uiso 1 1 calc R U . . .
N4 N 0.3439(4) 0.6928(2) 0.73667(16) 0.0292(6) Uani 1 1 d . . . . .
C15 C 0.1557(5) 0.7372(3) 0.7270(2) 0.0347(8) Uani 1 1 d . . . . .
H15 H 0.0964 0.8111 0.7390 0.042 Uiso 1 1 calc R U . . .
N3 N 0.2100(4) 0.5619(2) 0.68948(15) 0.0280(6) Uani 1 1 d . . . . .
C16 C 0.3715(5) 0.5865(3) 0.71315(19) 0.0289(7) Uani 1 1 d . . . . .
H16 H 0.4881 0.5368 0.7134 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4886(5) 0.7457(3) 0.7674(2) 0.0370(8) Uani 1 1 d . . . . .
H17 H 0.6126 0.7047 0.7682 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4614(6) 0.8468(3) 0.7944(2) 0.0412(9) Uani 1 1 d . . . . .
H18A H 0.3390 0.8900 0.7944 0.049 Uiso 1 1 calc R U . . .
H18B H 0.5640 0.8774 0.8142 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7959(5) 0.1920(3) 0.6749(2) 0.0316(7) Uani 1 1 d . . . . .
H19A H 0.8471 0.2592 0.6470 0.038 Uiso 1 1 calc R U . . .
H19B H 0.8806 0.1590 0.7193 0.038 Uiso 1 1 calc R U . . .
N5 N 0.7886(4) 0.1056(2) 0.61654(17) 0.0307(6) Uani 1 1 d . . . . .
C20 C 0.8003(5) -0.0113(3) 0.6356(2) 0.0338(8) Uani 1 1 d . . . . .
H20 H 0.8218 -0.0505 0.6879 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7761(5) -0.0598(3) 0.5675(2) 0.0341(8) Uani 1 1 d . . . . .
H21 H 0.7787 -0.1393 0.5623 0.041 Uiso 1 1 calc R U . . .
N6 N 0.7464(4) 0.0285(2) 0.50608(17) 0.0311(6) Uani 1 1 d . . . . .
C22 C 0.7536(5) 0.1285(3) 0.5381(2) 0.0311(7) Uani 1 1 d . . . . .
H22 H 0.7366 0.2025 0.5094 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7113(5) 0.0192(3) 0.4232(2) 0.0392(8) Uani 1 1 d . . . . .
H23 H 0.6829 0.0878 0.3886 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7160(5) -0.0789(4) 0.3919(2) 0.0441(9) Uani 1 1 d . . . . .
H24A H 0.7440 -0.1488 0.4250 0.053 Uiso 1 1 calc R U . . .
H24B H 0.6914 -0.0802 0.3360 0.053 Uiso 1 1 calc R U . . .
O1W O -0.1281(4) 0.3666(2) 0.51879(18) 0.0498(7) Uani 1 1 d G . . . .
H1WA H -0.0137 0.3666 0.4989 0.060 Uiso 1 1 d G U . . .
H1WB H -0.1668 0.4377 0.5273 0.060 Uiso 1 1 d G U . . .
O2W O 0.7182(4) 0.1078(3) 1.00199(17) 0.0470(7) Uani 1 1 d G . . . .
H2WA H 0.7724 0.0681 0.9635 0.056 Uiso 1 1 d G U . . .
H2WB H 0.7960 0.0930 1.0416 0.056 Uiso 1 1 d G 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
C1 C6 1.384(5) . ?
C1 C2 1.384(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(5) . ?
C2 C7 1.511(5) . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(5) . ?
C4 C13 1.506(4) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C19 1.500(5) . ?
C7 N1B 1.435(7) . ?
C7 N1A 1.59(2) . ?
C7 H7A 0.97(4) . ?
C7 H7B 0.98(4) . ?
N1A C10A 1.331(17) . ?
N1A C8A 1.387(16) . ?
C8A C9A 1.351(18) . ?
C8A H8A 0.9500 . ?
C9A N2A 1.375(17) . ?
C9A H9A 0.9500 . ?
N2A C10A 1.322(17) . ?
N2A C11A 1.39(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.35(4) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C12A H12B 0.9500 . ?
N1B C10B 1.335(7) . ?
N1B C8B 1.377(6) . ?
C8B C9B 1.354(10) . ?
C8B H8B 0.9500 . ?
C9B N2B 1.377(9) . ?
C9B H9B 0.9500 . ?
N2B C10B 1.338(8) . ?
N2B C11B 1.431(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.305(9) . ?
C11B H11B 0.9500 . ?
C12B H12C 0.9500 . ?
C12B H12D 0.9500 . ?
C14 C15 1.348(5) . ?
C14 N3 1.380(4) . ?
C14 H14 0.9500 . ?
C13 N3 1.485(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N4 C16 1.337(4) . ?
N4 C15 1.387(4) . ?
N4 C17 1.424(4) . ?
C15 H15 0.9500 . ?
N3 C16 1.321(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.302(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C19 N5 1.479(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N5 C22 1.328(4) . ?
N5 C20 1.383(4) . ?
C20 C21 1.340(5) . ?
C20 H20 0.9500 . ?
C21 N6 1.389(4) . ?
C21 H21 0.9500 . ?
N6 C22 1.351(4) . ?
N6 C23 1.423(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.312(5) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
O1W H1WA 0.8703 . ?
O1W H1WB 0.8702 . ?
O2W H2WA 0.8701 . ?
O2W H2WB 0.8698 . ?

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
C6 C1 C2 121.5(3) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 C7 119.9(3) . . ?
C3 C2 C7 121.5(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 C13 120.4(3) . . ?
C5 C4 C13 119.9(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 C19 120.7(3) . . ?
C5 C6 C19 120.1(3) . . ?
N1B C7 C2 111.1(4) . . ?
C2 C7 N1A 119.0(12) . . ?
N1B C7 H7A 109(2) . . ?
C2 C7 H7A 110(2) . . ?
N1A C7 H7A 101(3) . . ?
N1B C7 H7B 108(2) . . ?
C2 C7 H7B 108(2) . . ?
N1A C7 H7B 108(3) . . ?
H7A C7 H7B 111(3) . . ?
C10A N1A C8A 107.8(16) . . ?
C10A N1A C7 138(2) . . ?
C8A N1A C7 110(2) . . ?
C9A C8A N1A 107.9(17) . . ?
C9A C8A H8A 126.0 . . ?
N1A C8A H8A 126.0 . . ?
C8A C9A N2A 105.6(16) . . ?
C8A C9A H9A 127.2 . . ?
N2A C9A H9A 127.2 . . ?
C10A N2A C9A 110.2(15) . . ?
C10A N2A C11A 127(2) . . ?
C9A N2A C11A 122(2) . . ?
N2A C10A N1A 108.0(15) . . ?
N2A C10A H10A 126.0 . . ?
N1A C10A H10A 126.0 . . ?
C12A C11A N2A 121(2) . . ?
C12A C11A H11A 119.4 . . ?
N2A C11A H11A 119.4 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A H12B 120.0 . . ?
H12A C12A H12B 120.0 . . ?
C10B N1B C8B 108.5(6) . . ?
C10B N1B C7 121.2(7) . . ?
C8B N1B C7 130.0(7) . . ?
C9B C8B N1B 107.1(7) . . ?
C9B C8B H8B 126.5 . . ?
N1B C8B H8B 126.5 . . ?
C8B C9B N2B 107.5(5) . . ?
C8B C9B H9B 126.3 . . ?
N2B C9B H9B 126.3 . . ?
C10B N2B C9B 108.2(4) . . ?
C10B N2B C11B 124.7(6) . . ?
C9B N2B C11B 127.1(6) . . ?
N1B C10B N2B 108.6(5) . . ?
N1B C10B H10B 125.7 . . ?
N2B C10B H10B 125.7 . . ?
C12B C11B N2B 124.7(6) . . ?
C12B C11B H11B 117.6 . . ?
N2B C11B H11B 117.6 . . ?
C11B C12B H12C 120.0 . . ?
C11B C12B H12D 120.0 . . ?
H12C C12B H12D 120.0 . . ?
C15 C14 N3 107.3(3) . . ?
C15 C14 H14 126.3 . . ?
N3 C14 H14 126.3 . . ?
N3 C13 C4 111.0(2) . . ?
N3 C13 H13A 109.4 . . ?
C4 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
C4 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C16 N4 C15 108.3(3) . . ?
C16 N4 C17 123.5(3) . . ?
C15 N4 C17 128.2(3) . . ?
C14 C15 N4 106.8(3) . . ?
C14 C15 H15 126.6 . . ?
N4 C15 H15 126.6 . . ?
C16 N3 C14 108.8(3) . . ?
C16 N3 C13 126.0(3) . . ?
C14 N3 C13 125.2(3) . . ?
N3 C16 N4 108.8(3) . . ?
N3 C16 H16 125.6 . . ?
N4 C16 H16 125.6 . . ?
C18 C17 N4 124.1(3) . . ?
C18 C17 H17 118.0 . . ?
N4 C17 H17 118.0 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
N5 C19 C6 110.1(3) . . ?
N5 C19 H19A 109.6 . . ?
C6 C19 H19A 109.6 . . ?
N5 C19 H19B 109.6 . . ?
C6 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
C22 N5 C20 108.5(3) . . ?
C22 N5 C19 125.4(3) . . ?
C20 N5 C19 125.9(3) . . ?
C21 C20 N5 108.1(3) . . ?
C21 C20 H20 125.9 . . ?
N5 C20 H20 125.9 . . ?
C20 C21 N6 106.7(3) . . ?
C20 C21 H21 126.6 . . ?
N6 C21 H21 126.6 . . ?
C22 N6 C21 108.4(3) . . ?
C22 N6 C23 124.2(3) . . ?
C21 N6 C23 127.4(3) . . ?
N5 C22 N6 108.2(3) . . ?
N5 C22 H22 125.9 . . ?
N6 C22 H22 125.9 . . ?
C24 C23 N6 123.5(4) . . ?
C24 C23 H23 118.3 . . ?
N6 C23 H23 118.3 . . ?
C23 C24 H24A 120.0 . . ?
C23 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?

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
C6 C1 C2 C3 -1.5(4) . . . . ?
C6 C1 C2 C7 176.6(3) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C7 C2 C3 C4 -177.4(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 C13 -177.0(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C13 C4 C5 C6 176.5(3) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C1 C6 C19 -179.1(3) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C19 -179.6(3) . . . . ?
C1 C2 C7 N1B 130.0(4) . . . . ?
C3 C2 C7 N1B -52.0(5) . . . . ?
C1 C2 C7 N1A 134.7(12) . . . . ?
C3 C2 C7 N1A -47.2(12) . . . . ?
C2 C7 N1A C10A 71(4) . . . . ?
C2 C7 N1A C8A -83(4) . . . . ?
C10A N1A C8A C9A 4(7) . . . . ?
C7 N1A C8A C9A 167(4) . . . . ?
N1A C8A C9A N2A 0(7) . . . . ?
C8A C9A N2A C10A -4(5) . . . . ?
C8A C9A N2A C11A 171(4) . . . . ?
C9A N2A C10A N1A 6(4) . . . . ?
C11A N2A C10A N1A -168(2) . . . . ?
C8A N1A C10A N2A -7(5) . . . . ?
C7 N1A C10A N2A -161(3) . . . . ?
C10A N2A C11A C12A -8(3) . . . . ?
C9A N2A C11A C12A 178(3) . . . . ?
C2 C7 N1B C10B 95.3(8) . . . . ?
C2 C7 N1B C8B -90.6(15) . . . . ?
C10B N1B C8B C9B -1.8(18) . . . . ?
C7 N1B C8B C9B -176.4(9) . . . . ?
N1B C8B C9B N2B 0.6(17) . . . . ?
C8B C9B N2B C10B 0.9(12) . . . . ?
C8B C9B N2B C11B -178.4(11) . . . . ?
C8B N1B C10B N2B 2.4(13) . . . . ?
C7 N1B C10B N2B 177.6(6) . . . . ?
C9B N2B C10B N1B -2.0(8) . . . . ?
C11B N2B C10B N1B 177.2(6) . . . . ?
C10B N2B C11B C12B -177.5(6) . . . . ?
C9B N2B C11B C12B 1.6(8) . . . . ?
C3 C4 C13 N3 88.1(4) . . . . ?
C5 C4 C13 N3 -89.5(4) . . . . ?
N3 C14 C15 N4 0.3(4) . . . . ?
C16 N4 C15 C14 -0.1(4) . . . . ?
C17 N4 C15 C14 -178.9(3) . . . . ?
C15 C14 N3 C16 -0.5(4) . . . . ?
C15 C14 N3 C13 179.7(3) . . . . ?
C4 C13 N3 C16 33.9(4) . . . . ?
C4 C13 N3 C14 -146.3(3) . . . . ?
C14 N3 C16 N4 0.4(4) . . . . ?
C13 N3 C16 N4 -179.8(3) . . . . ?
C15 N4 C16 N3 -0.2(4) . . . . ?
C17 N4 C16 N3 178.7(3) . . . . ?
C16 N4 C17 C18 -176.3(4) . . . . ?
C15 N4 C17 C18 2.4(6) . . . . ?
C1 C6 C19 N5 93.9(3) . . . . ?
C5 C6 C19 N5 -86.1(4) . . . . ?
C6 C19 N5 C22 86.7(4) . . . . ?
C6 C19 N5 C20 -87.2(4) . . . . ?
C22 N5 C20 C21 1.3(4) . . . . ?
C19 N5 C20 C21 176.1(3) . . . . ?
N5 C20 C21 N6 -0.8(4) . . . . ?
C20 C21 N6 C22 0.1(4) . . . . ?
C20 C21 N6 C23 -179.1(3) . . . . ?
C20 N5 C22 N6 -1.2(4) . . . . ?
C19 N5 C22 N6 -176.0(3) . . . . ?
C21 N6 C22 N5 0.7(4) . . . . ?
C23 N6 C22 N5 179.9(3) . . . . ?
C22 N6 C23 C24 175.7(4) . . . . ?
C21 N6 C23 C24 -5.2(6) . . . . ?

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
C7 H7A Br2 0.97(4) 2.75(4) 3.716(4) 175(3) .
C8A H8A O2W 0.95 2.21 3.12(3) 160.6 .
C9A H9A Br3 0.95 2.68 3.52(3) 147.5 2_667
C10A H10A Br3 0.95 2.93 3.57(3) 126.1 1_455
C11A H11A Br3 0.95 2.97 3.75(2) 140.2 2_667
C8B H8B O2W 0.95 2.51 3.292(10) 140.1 .
C9B H9B Br3 0.95 2.75 3.658(7) 160.5 2_667
C10B H10B Br3 0.95 3.07 3.519(6) 110.4 1_455
C10B H10B O2W 0.95 2.60 3.093(7) 112.4 1_455
C12B H12C Br3 0.95 3.06 3.984(6) 165.9 2_667
C14 H14 Br1 0.95 2.97 3.789(3) 145.1 2_566
C13 H13A Br1 0.99 2.94 3.854(3) 154.2 .
C13 H13B Br3 0.99 3.08 3.849(4) 135.8 1_455
C15 H15 Br2 0.95 2.78 3.622(3) 148.5 1_565
C16 H16 Br3 0.95 2.68 3.463(3) 139.9 .
C17 H17 Br3 0.95 3.09 3.796(4) 132.1 .
C18 H18A Br2 0.95 2.99 3.880(4) 156.0 1_565
C18 H18B Br2 0.95 3.12 4.056(4) 170.0 1_665
C19 H19A O1W 0.99 2.38 3.230(5) 143.3 1_655
C19 H19B Br2 0.99 3.12 3.952(4) 142.3 1_655
C20 H20 Br2 0.95 2.94 3.780(4) 147.8 1_655
C22 H22 O1W 0.95 2.32 3.045(4) 133.1 1_655
C21 H21 Br1 0.95 2.75 3.672(4) 164.1 2_656
O1W H1WA Br1 0.87 2.50 3.365(3) 176.2 .
O1W H1WB Br1 0.87 2.62 3.488(3) 173.9 2_566
O2W H2WA Br2 0.87 2.50 3.366(3) 177.3 1_655
O2W H2WB Br2 0.87 2.57 3.434(3) 172.9 2_657

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.078



