# 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).
# 
# 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_MZBSQP6_KBr
_database_code_depnum_ccdc_archive 'CCDC 2338837'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Department of Chemistry, University of Florida
United States of America
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H34 Br K0.89 N2 Na0.11 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         675.73

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2681(8)
_cell_length_b                   10.3927(10)
_cell_length_c                   19.5823(19)
_cell_angle_alpha                89.272(3)
_cell_angle_beta                 87.184(4)
_cell_angle_gamma                87.050(4)
_cell_volume                     1475.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9747
_cell_measurement_theta_min      2.8475
_cell_measurement_theta_max      25.5811
_cell_measurement_temperature    130.0(5)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.016
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             698

_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      130.0(5)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ο and φ scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            42472
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             5240
_reflns_number_gt                4661
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1078
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.239
_refine_ls_number_reflns         5240
_refine_ls_number_parameters     438
_refine_ls_number_restraints     52
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.7358P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
K K 0.2009 0.2494 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K K1 0.26806(19) 0.44167(9) 0.27129(5) 0.0372(3) Uani d U P . 0.8860(18) A 1
Br Br1 0.18303(14) 0.58918(9) 0.77595(5) 0.0321(2) Uani d . P . 0.8406(14) B 1
Na Na1B 0.378(3) 0.407(2) 0.2822(11) 0.0284(17) Uiso d U P . 0.0686(17) A 2
Na Na1C 0.102(4) 0.533(3) 0.2787(15) 0.023(4) Uiso d U P . 0.0454(14) A 2
Br Br1B 0.2548(9) 0.6038(7) 0.7792(4) 0.0302(16) Uani d U P . 0.1140(18) A 2
C C1 0.2276(5) 0.6199(3) 0.56205(18) 0.0251(8) Uani d . . . 1.0 . .
C C2 0.1930(5) 0.4930(3) 0.57659(18) 0.0284(8) Uani d . . . 1.0 . .
H H2 0.156611 0.467811 0.621861 0.034 Uiso calc U . R 1.0 . .
C C3 0.2115(5) 0.4018(3) 0.52506(18) 0.0278(8) Uani d . . . 1.0 . .
H H3 0.185376 0.314777 0.535114 0.033 Uiso calc U . R 1.0 . .
C C4 0.2675(5) 0.4369(3) 0.45937(18) 0.0262(8) Uani d . . . 1.0 . .
C C5 0.3012(5) 0.5658(3) 0.44477(17) 0.0272(8) Uani d . . . 1.0 . .
C C6 0.2816(5) 0.6574(3) 0.49544(18) 0.0276(8) Uani d . . . 1.0 . .
H H6 0.304474 0.74489 0.485207 0.033 Uiso calc U . R 1.0 . .
O O1 0.3541(4) 0.5939(2) 0.37789(12) 0.0309(6) Uani d . . . 1.0 . .
C C7 0.4043(6) 0.7245(3) 0.36445(18) 0.0312(9) Uani d . . . 1.0 . .
H H7A 0.498862 0.748311 0.396046 0.037 Uiso calc U . R 1.0 . .
H H7AB 0.294871 0.784465 0.371508 0.037 Uiso calc U . R 1.0 . .
C C8 0.4788(6) 0.7334(4) 0.29196(18) 0.0298(8) Uani d . . . 1.0 . .
H H8A 0.533126 0.817998 0.283664 0.036 Uiso calc U . R 1.0 A 1
H H8AB 0.576726 0.665031 0.283213 0.036 Uiso calc U . R 1.0 A 1
O O2 0.3322(4) 0.7189(2) 0.24734(12) 0.0316(6) Uani d . . . 1.0 . .
C C9 0.3788(6) 0.7521(4) 0.17751(18) 0.0311(9) Uani d . . . 1.0 . .
H H9A 0.463679 0.823659 0.176416 0.037 Uiso calc U . R 1.0 . .
H H9AB 0.265379 0.782742 0.155048 0.037 Uiso calc U . R 1.0 . .
C C10 0.4687(5) 0.6404(3) 0.13791(19) 0.0299(8) Uani d . . . 1.0 . .
H H10A 0.497174 0.66706 0.089991 0.036 Uiso calc U . R 1.0 . .
H H10B 0.585395 0.611022 0.158555 0.036 Uiso calc U . R 1.0 . .
O O3 0.3434(4) 0.5383(2) 0.13983(13) 0.0310(6) Uani d . . . 1.0 . .
C C11 0.3992(6) 0.4384(4) 0.09272(19) 0.0342(9) Uani d . . . 1.0 . .
H H11A 0.529812 0.410532 0.098779 0.041 Uiso calc U . R 1.0 . .
H H11B 0.38793 0.470649 0.04526 0.041 Uiso calc U . R 1.0 . .
C C12 0.2790(6) 0.3267(4) 0.10538(18) 0.0340(9) Uani d . . . 1.0 . .
H H12A 0.147918 0.357674 0.110165 0.041 Uiso calc U . R 1.0 A 1
H H12B 0.293577 0.266554 0.066458 0.041 Uiso calc U . R 1.0 A 1
O O4 0.3325(4) 0.2623(2) 0.16682(12) 0.0300(6) Uani d . . . 1.0 . .
C C13 0.2250(6) 0.1532(3) 0.18128(19) 0.0309(9) Uani d . . . 1.0 . .
H H13A 0.244434 0.090077 0.143862 0.037 Uiso calc U . R 1.0 A 1
H H13B 0.092378 0.180419 0.185013 0.037 Uiso calc U . R 1.0 A 1
C C14 0.2828(6) 0.0930(3) 0.24723(18) 0.0283(8) Uani d . . . 1.0 . .
H H14A 0.221599 0.010834 0.255084 0.034 Uiso calc U . R 1.0 . .
H H14B 0.417908 0.074155 0.245003 0.034 Uiso calc U . R 1.0 . .
O O5 0.2332(4) 0.1789(2) 0.30208(12) 0.0270(6) Uani d . . . 1.0 . .
C C15 0.3236(6) 0.1380(3) 0.36241(18) 0.0306(9) Uani d . . . 1.0 . .
H H15A 0.458652 0.142826 0.354325 0.037 Uiso calc U . R 1.0 . .
H H15B 0.297253 0.04712 0.372859 0.037 Uiso calc U . R 1.0 . .
C C16 0.2607(6) 0.2198(3) 0.42198(18) 0.0291(9) Uani d . . . 1.0 . .
H H16A 0.127532 0.210089 0.432684 0.035 Uiso calc U . R 1.0 . .
H H16B 0.328977 0.192389 0.462629 0.035 Uiso calc U . R 1.0 . .
O O6 0.2931(4) 0.3520(2) 0.40553(12) 0.0297(6) Uani d . . . 1.0 . .
N N1 0.2084(5) 0.7102(3) 0.61578(15) 0.0268(7) Uani d . P D 0.9546(14) A 1
H H1N 0.203(6) 0.677(4) 0.657(2) 0.033(12) Uiso d . P . 0.9546(14) A 1
C C17 0.1988(5) 0.8390(3) 0.61184(18) 0.0246(8) Uani d . P D 0.9546(14) A 1
C C18 0.1851(6) 0.9295(3) 0.66501(18) 0.0258(8) Uani d . P D 0.9546(14) A 1
N N2 0.1937(4) 0.9075(3) 0.73323(14) 0.0258(7) Uani d . P D 0.9546(14) A 1
H H2N 0.208(5) 0.820(4) 0.7485(19) 0.019(10) Uiso d . P . 0.9546(14) A 1
C C19 0.1803(6) 1.0393(4) 0.6167(2) 0.0297(9) Uani d U P D 0.9546(14) A 1
O O8 0.1723(5) 1.1564(3) 0.61994(14) 0.0470(9) Uani d . P D 0.9546(14) A 1
C C20 0.2010(6) 0.9435(4) 0.5589(2) 0.0333(10) Uani d . P D 0.9546(14) A 1
O O7 0.2207(5) 0.9525(3) 0.49740(14) 0.0474(9) Uani d . P D 0.9546(14) A 1
Br Br1C 0.2225(13) 1.0152(11) 0.5828(6) 0.031(3) Uiso d . P . 0.0454(14) A 3
N N1B 0.2084(5) 0.7102(3) 0.61578(15) 0.0268(7) Uani d . P D 0.0454(14) A 3
H H1B 0.205313 0.791719 0.603012 0.032 Uiso calc U P R 0.0454(14) A 3
C C17B 0.1942(18) 0.688(3) 0.6840(9) 0.042(19) Uiso d U P D 0.0454(14) A 3
C C18B 0.189(5) 0.7776(17) 0.7379(13) 0.04(2) Uiso d U P D 0.0454(14) A 3
N N2B 0.1937(4) 0.9075(3) 0.73323(14) 0.0258(7) Uani d . P D 0.0454(14) A 3
H H2B 0.206493 0.939021 0.691442 0.031 Uiso calc U P R 0.0454(14) A 3
C C19B 0.176(5) 0.679(3) 0.7920(13) 0.024(12) Uiso d U P D 0.0454(14) A 3
O O8B 0.164(6) 0.671(5) 0.8543(14) 0.033(11) Uiso d U P D 0.0454(14) A 3
C C20B 0.180(6) 0.581(2) 0.7345(14) 0.028(13) Uiso d U P D 0.0454(14) A 3
O O7B 0.169(6) 0.465(3) 0.737(3) 0.037(12) Uiso d U P D 0.0454(14) A 3
C C21 0.1807(5) 0.9997(3) 0.78592(18) 0.0251(8) Uani d . . . 1.0 . .
C C22 0.2319(5) 0.9563(3) 0.85087(18) 0.0269(8) Uani d . . . 1.0 . .
H H22 0.277071 0.869823 0.857273 0.032 Uiso calc U . R 1.0 . .
C C23 0.2162(5) 1.0399(3) 0.90538(18) 0.0272(8) Uani d . . . 1.0 . .
C C24 0.1548(5) 1.1690(3) 0.89544(18) 0.0266(8) Uani d . . . 1.0 . .
C C25 0.1067(5) 1.2102(3) 0.83123(18) 0.0279(8) Uani d . . . 1.0 . .
H H25 0.065843 1.297508 0.824275 0.033 Uiso calc U . R 1.0 . .
C C26 0.1173(5) 1.1256(3) 0.77638(18) 0.0260(8) Uani d . . . 1.0 . .
H H26 0.080845 1.154524 0.732613 0.031 Uiso calc U . R 1.0 . .
O O9 0.2612(4) 1.0092(2) 0.97094(13) 0.0386(7) Uani d . . . 1.0 . .
C C27 0.3015(8) 0.8765(4) 0.9854(2) 0.0544(14) Uani d . . . 1.0 . .
H H27A 0.200019 0.825894 0.971347 0.082 Uiso calc U . R 1.0 . .
H H27B 0.316514 0.864521 1.034563 0.082 Uiso calc U . R 1.0 . .
H H27C 0.415824 0.847751 0.960218 0.082 Uiso calc U . R 1.0 . .
O O10 0.1478(4) 1.2446(2) 0.95246(13) 0.0342(7) Uani d . . . 1.0 . .
C C28 0.0548(7) 1.3684(4) 0.9470(2) 0.0397(10) Uani d . . . 1.0 . .
H H28A 0.127615 1.423615 0.916381 0.06 Uiso calc U . R 1.0 . .
H H28B 0.039641 1.407513 0.992348 0.06 Uiso calc U . R 1.0 . .
H H28C -0.066671 1.359081 0.92857 0.06 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O1 . 2.751(3) ?
K1 O6 . 2.789(2) ?
K1 O3 . 2.791(3) ?
K1 O4 . 2.792(3) ?
K1 O5 . 2.810(3) ?
K1 O2 . 2.970(3) ?
K1 C12 . 3.472(4) ?
K1 Br1 2_566 3.4816(17) ?
K1 C8 . 3.504(4) ?
K1 C13 . 3.532(4) ?
Na1B O6 . 2.53(2) ?
Na1B O5 . 2.66(2) ?
Na1B O1 . 2.71(2) ?
Na1B O4 . 2.77(2) ?
Na1B Br1B 2_666 2.87(3) ?
Na1C O2 . 2.67(3) ?
Na1C O1 . 2.84(3) ?
Na1C Br1B 2_566 3.27(3) ?
C1 C2 . 1.379(5) ?
C1 C6 . 1.400(5) ?
C1 N1B . 1.416(4) ?
C1 N1 . 1.416(4) ?
C2 C3 . 1.390(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.380(5) ?
C3 H3 . 0.95 ?
C4 O6 . 1.383(4) ?
C4 C5 . 1.398(5) ?
C5 O1 . 1.379(4) ?
C5 C6 . 1.381(5) ?
C6 H6 . 0.95 ?
O1 C7 . 1.441(4) ?
C7 C8 . 1.498(5) ?
C7 H7A . 0.99 ?
C7 H7AB . 0.99 ?
C8 O2 . 1.426(4) ?
C8 H8A . 0.99 ?
C8 H8AB . 0.99 ?
O2 C9 . 1.435(4) ?
C9 C10 . 1.506(5) ?
C9 H9A . 0.99 ?
C9 H9AB . 0.99 ?
C10 O3 . 1.433(5) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
O3 C11 . 1.428(4) ?
C11 C12 . 1.500(6) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 O4 . 1.430(4) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
O4 C13 . 1.427(4) ?
C13 C14 . 1.497(5) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 O5 . 1.426(4) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
O5 C15 . 1.429(4) ?
C15 C16 . 1.492(5) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 O6 . 1.436(4) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
N1 C17 . 1.338(5) ?
N1 H1N . 0.88(5) ?
C17 C18 . 1.409(5) ?
C17 C20 . 1.492(5) ?
C18 N2 . 1.356(5) ?
C18 C19 . 1.473(5) ?
N2 C21 . 1.414(4) ?
N2 H2N . 0.95(4) ?
C19 O8 . 1.218(5) ?
C19 C20 . 1.513(6) ?
C20 O7 . 1.209(5) ?
N1B C17B . 1.353(18) ?
N1B H1B . 0.88 ?
C17B C18B . 1.410(19) ?
C17B C20B . 1.484(18) ?
C18B N2B . 1.354(18) ?
C18B C19B . 1.467(18) ?
N2B C21 . 1.414(4) ?
N2B H2B . 0.88 ?
C19B O8B . 1.221(18) ?
C19B C20B . 1.525(19) ?
C20B O7B . 1.213(18) ?
C21 C26 . 1.378(5) ?
C21 C22 . 1.405(5) ?
C22 C23 . 1.381(5) ?
C22 H22 . 0.95 ?
C23 O9 . 1.370(4) ?
C23 C24 . 1.407(5) ?
C24 O10 . 1.371(4) ?
C24 C25 . 1.379(5) ?
C25 C26 . 1.394(5) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
O9 C27 . 1.423(5) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
O10 C28 . 1.427(4) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 K1 O6 . . 56.46(7) ?
O1 K1 O3 . . 116.41(8) ?
O6 K1 O3 . . 164.72(10) ?
O1 K1 O4 . . 156.74(10) ?
O6 K1 O4 . . 117.46(8) ?
O3 K1 O4 . . 62.94(7) ?
O1 K1 O5 . . 116.07(7) ?
O6 K1 O5 . . 59.79(7) ?
O3 K1 O5 . . 123.93(8) ?
O4 K1 O5 . . 61.09(7) ?
O1 K1 O2 . . 59.86(7) ?
O6 K1 O2 . . 116.30(7) ?
O3 K1 O2 . . 58.83(7) ?
O4 K1 O2 . . 121.16(8) ?
O5 K1 O2 . . 174.85(8) ?
O1 K1 C12 . . 157.84(9) ?
O6 K1 C12 . . 140.28(9) ?
O3 K1 C12 . . 43.07(8) ?
O4 K1 C12 . . 23.32(8) ?
O5 K1 C12 . . 81.54(8) ?
O2 K1 C12 . . 101.68(8) ?
O1 K1 Br1 . 2_566 122.58(7) ?
O6 K1 Br1 . 2_566 108.05(7) ?
O3 K1 Br1 . 2_566 87.20(6) ?
O4 K1 Br1 . 2_566 80.53(6) ?
O5 K1 Br1 . 2_566 80.85(6) ?
O2 K1 Br1 . 2_566 103.94(6) ?
C12 K1 Br1 . 2_566 71.30(8) ?
O1 K1 C8 . . 42.71(8) ?
O6 K1 C8 . . 97.23(8) ?
O3 K1 C8 . . 73.79(8) ?
O4 K1 C8 . . 128.36(9) ?
O5 K1 C8 . . 151.20(9) ?
O2 K1 C8 . . 23.65(8) ?
C12 K1 C8 . . 115.69(9) ?
Br1 K1 C8 2_566 . 125.47(7) ?
O1 K1 C13 . . 156.97(9) ?
O6 K1 C13 . . 101.98(8) ?
O3 K1 C13 . . 82.28(8) ?
O4 K1 C13 . . 22.40(8) ?
O5 K1 C13 . . 42.35(8) ?
O2 K1 C13 . . 141.01(8) ?
C12 K1 C13 . . 39.33(9) ?
Br1 K1 C13 2_566 . 68.69(7) ?
C8 K1 C13 . . 150.68(10) ?
O6 Na1B O5 . . 65.1(5) ?
O6 Na1B O1 . . 59.9(5) ?
O5 Na1B O1 . . 123.0(8) ?
O6 Na1B O4 . . 128.3(9) ?
O5 Na1B O4 . . 63.2(5) ?
O1 Na1B O4 . . 164.0(11) ?
O6 Na1B Br1B . 2_666 125.3(10) ?
O5 Na1B Br1B . 2_666 114.7(9) ?
O1 Na1B Br1B . 2_666 108.2(8) ?
O4 Na1B Br1B . 2_666 78.8(6) ?
O2 Na1C O1 . . 62.5(6) ?
O2 Na1C Br1B . 2_566 141.0(11) ?
O1 Na1C Br1B . 2_566 155.8(11) ?
C2 C1 C6 . . 120.2(3) ?
C2 C1 N1B . . 118.6(3) ?
C6 C1 N1B . . 121.2(3) ?
C2 C1 N1 . . 118.6(3) ?
C6 C1 N1 . . 121.2(3) ?
C1 C2 C3 . . 120.0(3) ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C4 C3 C2 . . 120.5(3) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C3 C4 O6 . . 124.2(3) ?
C3 C4 C5 . . 119.3(3) ?
O6 C4 C5 . . 116.5(3) ?
O1 C5 C6 . . 123.2(3) ?
O1 C5 C4 . . 116.1(3) ?
C6 C5 C4 . . 120.7(3) ?
C5 C6 C1 . . 119.3(3) ?
C5 C6 H6 . . 120.4 ?
C1 C6 H6 . . 120.4 ?
C5 O1 C7 . . 115.7(3) ?
C5 O1 Na1B . . 120.5(5) ?
C7 O1 Na1B . . 123.7(5) ?
C5 O1 K1 . . 122.0(2) ?
C7 O1 K1 . . 119.62(19) ?
C5 O1 Na1C . . 115.7(6) ?
C7 O1 Na1C . . 107.2(6) ?
Na1B O1 Na1C . . 49.8(8) ?
O1 C7 C8 . . 108.4(3) ?
O1 C7 H7A . . 110.0 ?
C8 C7 H7A . . 110.0 ?
O1 C7 H7AB . . 110.0 ?
C8 C7 H7AB . . 110.0 ?
H7A C7 H7AB . . 108.4 ?
O2 C8 C7 . . 108.9(3) ?
O2 C8 K1 . . 56.68(16) ?
C7 C8 K1 . . 84.8(2) ?
O2 C8 H8A . . 109.9 ?
C7 C8 H8A . . 109.9 ?
K1 C8 H8A . . 163.6 ?
O2 C8 H8AB . . 109.9 ?
C7 C8 H8AB . . 109.9 ?
K1 C8 H8AB . . 71.7 ?
H8A C8 H8AB . . 108.3 ?
C8 O2 C9 . . 113.5(3) ?
C8 O2 Na1C . . 116.8(6) ?
C9 O2 Na1C . . 121.1(7) ?
C8 O2 K1 . . 99.67(19) ?
C9 O2 K1 . . 114.4(2) ?
O2 C9 C10 . . 112.7(3) ?
O2 C9 H9A . . 109.1 ?
C10 C9 H9A . . 109.1 ?
O2 C9 H9AB . . 109.1 ?
C10 C9 H9AB . . 109.1 ?
H9A C9 H9AB . . 107.8 ?
O3 C10 C9 . . 108.1(3) ?
O3 C10 H10A . . 110.1 ?
C9 C10 H10A . . 110.1 ?
O3 C10 H10B . . 110.1 ?
C9 C10 H10B . . 110.1 ?
H10A C10 H10B . . 108.4 ?
C11 O3 C10 . . 112.4(3) ?
C11 O3 K1 . . 112.0(2) ?
C10 O3 K1 . . 113.4(2) ?
O3 C11 C12 . . 109.1(3) ?
O3 C11 H11A . . 109.9 ?
C12 C11 H11A . . 109.9 ?
O3 C11 H11B . . 109.9 ?
C12 C11 H11B . . 109.9 ?
H11A C11 H11B . . 108.3 ?
O4 C12 C11 . . 108.3(3) ?
O4 C12 K1 . . 50.59(16) ?
C11 C12 K1 . . 81.8(2) ?
O4 C12 H12A . . 110.0 ?
C11 C12 H12A . . 110.0 ?
K1 C12 H12A . . 80.5 ?
O4 C12 H12B . . 110.0 ?
C11 C12 H12B . . 110.0 ?
K1 C12 H12B . . 160.5 ?
H12A C12 H12B . . 108.4 ?
C13 O4 C12 . . 111.2(3) ?
C13 O4 Na1B . . 112.4(5) ?
C12 O4 Na1B . . 119.1(6) ?
C13 O4 K1 . . 109.4(2) ?
C12 O4 K1 . . 106.1(2) ?
O4 C13 C14 . . 108.6(3) ?
O4 C13 K1 . . 48.21(16) ?
C14 C13 K1 . . 82.6(2) ?
O4 C13 H13A . . 110.0 ?
C14 C13 H13A . . 110.0 ?
K1 C13 H13A . . 158.1 ?
O4 C13 H13B . . 110.0 ?
C14 C13 H13B . . 110.0 ?
K1 C13 H13B . . 82.5 ?
H13A C13 H13B . . 108.3 ?
O5 C14 C13 . . 109.5(3) ?
O5 C14 H14A . . 109.8 ?
C13 C14 H14A . . 109.8 ?
O5 C14 H14B . . 109.8 ?
C13 C14 H14B . . 109.8 ?
H14A C14 H14B . . 108.2 ?
C14 O5 C15 . . 110.4(3) ?
C14 O5 Na1B . . 111.9(5) ?
C15 O5 Na1B . . 99.6(6) ?
C14 O5 K1 . . 115.33(19) ?
C15 O5 K1 . . 113.2(2) ?
O5 C15 C16 . . 111.2(3) ?
O5 C15 H15A . . 109.4 ?
C16 C15 H15A . . 109.4 ?
O5 C15 H15B . . 109.4 ?
C16 C15 H15B . . 109.4 ?
H15A C15 H15B . . 108.0 ?
O6 C16 C15 . . 109.1(3) ?
O6 C16 H16A . . 109.9 ?
C15 C16 H16A . . 109.9 ?
O6 C16 H16B . . 109.9 ?
C15 C16 H16B . . 109.9 ?
H16A C16 H16B . . 108.3 ?
C4 O6 C16 . . 115.5(3) ?
C4 O6 Na1B . . 127.0(5) ?
C16 O6 Na1B . . 117.5(5) ?
C4 O6 K1 . . 120.12(19) ?
C16 O6 K1 . . 120.04(19) ?
C17 N1 C1 . . 128.7(3) ?
C17 N1 H1N . . 116.(3) ?
C1 N1 H1N . . 115.(3) ?
N1 C17 C18 . . 129.1(3) ?
N1 C17 C20 . . 139.3(3) ?
C18 C17 C20 . . 91.6(3) ?
N2 C18 C17 . . 128.3(3) ?
N2 C18 C19 . . 138.9(4) ?
C17 C18 C19 . . 92.5(3) ?
C18 N2 C21 . . 127.5(3) ?
C18 N2 H2N . . 118.(2) ?
C21 N2 H2N . . 115.(2) ?
O8 C19 C18 . . 137.0(4) ?
O8 C19 C20 . . 134.7(4) ?
C18 C19 C20 . . 88.2(3) ?
O7 C20 C17 . . 137.8(4) ?
O7 C20 C19 . . 134.4(4) ?
C17 C20 C19 . . 87.7(3) ?
C17B N1B C1 . . 128.9(12) ?
C17B N1B H1B . . 115.5 ?
C1 N1B H1B . . 115.5 ?
N1B C17B C18B . . 129.(2) ?
N1B C17B C20B . . 141.(2) ?
C18B C17B C20B . . 90.0(15) ?
N2B C18B C17B . . 128.(2) ?
N2B C18B C19B . . 138.(2) ?
C17B C18B C19B . . 94.4(15) ?
C18B N2B C21 . . 129.3(11) ?
C18B N2B H2B . . 115.4 ?
C21 N2B H2B . . 115.4 ?
O8B C19B C18B . . 140.(3) ?
O8B C19B C20B . . 134.(3) ?
C18B C19B C20B . . 86.4(14) ?
O7B C20B C17B . . 141.(3) ?
O7B C20B C19B . . 130.(3) ?
C17B C20B C19B . . 89.1(14) ?
C26 C21 C22 . . 120.2(3) ?
C26 C21 N2 . . 123.2(3) ?
C22 C21 N2 . . 116.6(3) ?
C26 C21 N2B . . 123.2(3) ?
C22 C21 N2B . . 116.6(3) ?
C23 C22 C21 . . 119.8(3) ?
C23 C22 H22 . . 120.1 ?
C21 C22 H22 . . 120.1 ?
O9 C23 C22 . . 125.3(3) ?
O9 C23 C24 . . 114.6(3) ?
C22 C23 C24 . . 120.1(3) ?
O10 C24 C25 . . 125.1(3) ?
O10 C24 C23 . . 115.5(3) ?
C25 C24 C23 . . 119.3(3) ?
C24 C25 C26 . . 120.9(3) ?
C24 C25 H25 . . 119.6 ?
C26 C25 H25 . . 119.6 ?
C21 C26 C25 . . 119.7(3) ?
C21 C26 H26 . . 120.2 ?
C25 C26 H26 . . 120.2 ?
C23 O9 C27 . . 116.5(3) ?
O9 C27 H27A . . 109.5 ?
O9 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O9 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 O10 C28 . . 116.6(3) ?
O10 C28 H28A . . 109.5 ?
O10 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
O10 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -0.1(6) ?
N1B C1 C2 C3 . . . . -179.7(3) ?
N1 C1 C2 C3 . . . . -179.7(3) ?
C1 C2 C3 C4 . . . . 1.2(6) ?
C2 C3 C4 O6 . . . . 178.6(4) ?
C2 C3 C4 C5 . . . . -1.5(6) ?
C3 C4 C5 O1 . . . . -179.1(3) ?
O6 C4 C5 O1 . . . . 0.8(5) ?
C3 C4 C5 C6 . . . . 0.9(6) ?
O6 C4 C5 C6 . . . . -179.2(3) ?
O1 C5 C6 C1 . . . . -179.9(3) ?
C4 C5 C6 C1 . . . . 0.1(6) ?
C2 C1 C6 C5 . . . . -0.5(6) ?
N1B C1 C6 C5 . . . . 179.0(3) ?
N1 C1 C6 C5 . . . . 179.0(3) ?
C6 C5 O1 C7 . . . . 5.3(5) ?
C4 C5 O1 C7 . . . . -174.7(3) ?
C6 C5 O1 Na1B . . . . -178.1(7) ?
C4 C5 O1 Na1B . . . . 1.8(8) ?
C6 C5 O1 K1 . . . . -156.2(3) ?
C4 C5 O1 K1 . . . . 23.8(4) ?
C6 C5 O1 Na1C . . . . -121.3(7) ?
C4 C5 O1 Na1C . . . . 58.7(7) ?
C5 O1 C7 C8 . . . . 173.3(3) ?
Na1B O1 C7 C8 . . . . -3.2(8) ?
K1 O1 C7 C8 . . . . -24.8(4) ?
Na1C O1 C7 C8 . . . . -55.9(7) ?
O1 C7 C8 O2 . . . . 68.8(4) ?
O1 C7 C8 K1 . . . . 16.7(3) ?
C7 C8 O2 C9 . . . . 167.8(3) ?
K1 C8 O2 C9 . . . . -122.1(3) ?
C7 C8 O2 Na1C . . . . -43.8(8) ?
C7 C8 O2 K1 . . . . -70.1(3) ?
C8 O2 C9 C10 . . . . 87.2(4) ?
Na1C O2 C9 C10 . . . . -59.6(8) ?
K1 O2 C9 C10 . . . . -26.3(4) ?
O2 C9 C10 O3 . . . . 59.0(4) ?
C9 C10 O3 C11 . . . . 168.2(3) ?
C9 C10 O3 K1 . . . . -63.5(3) ?
C10 O3 C11 C12 . . . . 171.3(3) ?
K1 O3 C11 C12 . . . . 42.3(4) ?
O3 C11 C12 O4 . . . . -74.1(4) ?
O3 C11 C12 K1 . . . . -30.4(3) ?
C11 C12 O4 C13 . . . . -179.0(3) ?
K1 C12 O4 C13 . . . . 118.9(3) ?
C11 C12 O4 Na1B . . . . 47.8(7) ?
C11 C12 O4 K1 . . . . 62.1(3) ?
C12 O4 C13 C14 . . . . -178.0(3) ?
Na1B O4 C13 C14 . . . . -41.6(7) ?
K1 O4 C13 C14 . . . . -61.1(3) ?
C12 O4 C13 K1 . . . . -116.9(3) ?
O4 C13 C14 O5 . . . . 66.8(4) ?
K1 C13 C14 O5 . . . . 25.6(3) ?
C13 C14 O5 C15 . . . . -166.5(3) ?
C13 C14 O5 Na1B . . . . -56.5(7) ?
C13 C14 O5 K1 . . . . -36.6(4) ?
C14 O5 C15 C16 . . . . -174.9(3) ?
Na1B O5 C15 C16 . . . . 67.2(6) ?
K1 O5 C15 C16 . . . . 54.0(4) ?
O5 C15 C16 O6 . . . . -57.0(4) ?
C3 C4 O6 C16 . . . . -1.1(5) ?
C5 C4 O6 C16 . . . . 179.0(3) ?
C3 C4 O6 Na1B . . . . 176.3(8) ?
C5 C4 O6 Na1B . . . . -3.6(9) ?
C3 C4 O6 K1 . . . . 155.6(3) ?
C5 C4 O6 K1 . . . . -24.3(4) ?
C15 C16 O6 C4 . . . . -170.6(3) ?
C15 C16 O6 Na1B . . . . 11.7(8) ?
C15 C16 O6 K1 . . . . 32.6(4) ?
C2 C1 N1 C17 . . . . -165.5(4) ?
C6 C1 N1 C17 . . . . 14.9(6) ?
C1 N1 C17 C18 . . . . -178.0(4) ?
C1 N1 C17 C20 . . . . 0.4(8) ?
N1 C17 C18 N2 . . . . 6.0(7) ?
C20 C17 C18 N2 . . . . -173.0(4) ?
N1 C17 C18 C19 . . . . -179.4(4) ?
C20 C17 C18 C19 . . . . 1.7(4) ?
C17 C18 N2 C21 . . . . 179.6(4) ?
C19 C18 N2 C21 . . . . 7.8(8) ?
N2 C18 C19 O8 . . . . -5.0(10) ?
C17 C18 C19 O8 . . . . -178.6(6) ?
N2 C18 C19 C20 . . . . 171.9(5) ?
C17 C18 C19 C20 . . . . -1.7(3) ?
N1 C17 C20 O7 . . . . -4.2(10) ?
C18 C17 C20 O7 . . . . 174.6(6) ?
N1 C17 C20 C19 . . . . 179.6(5) ?
C18 C17 C20 C19 . . . . -1.6(3) ?
O8 C19 C20 O7 . . . . 2.2(10) ?
C18 C19 C20 O7 . . . . -174.9(6) ?
O8 C19 C20 C17 . . . . 178.6(6) ?
C18 C19 C20 C17 . . . . 1.6(3) ?
C2 C1 N1B C17B . . . . 14.1(9) ?
C6 C1 N1B C17B . . . . -165.5(8) ?
C1 N1B C17B C18B . . . . 174.7(17) ?
C1 N1B C17B C20B . . . . -4.9(19) ?
N1B C17B C18B N2B . . . . 1.(4) ?
C20B C17B C18B N2B . . . . -179.(3) ?
N1B C17B C18B C19B . . . . -179.2(12) ?
C20B C17B C18B C19B . . . . 1.(2) ?
C17B C18B N2B C21 . . . . 176.9(16) ?
C19B C18B N2B C21 . . . . -2.(5) ?
N2B C18B C19B O8B . . . . 0.(7) ?
C17B C18B C19B O8B . . . . -179.(4) ?
N2B C18B C19B C20B . . . . 179.(4) ?
C17B C18B C19B C20B . . . . -1.(2) ?
N1B C17B C20B O7B . . . . -3.(6) ?
C18B C17B C20B O7B . . . . 178.(4) ?
N1B C17B C20B C19B . . . . 179.1(12) ?
C18B C17B C20B C19B . . . . -1.(2) ?
O8B C19B C20B O7B . . . . 1.(6) ?
C18B C19B C20B O7B . . . . -178.(4) ?
O8B C19B C20B C17B . . . . 179.(4) ?
C18B C19B C20B C17B . . . . 0.(2) ?
C18 N2 C21 C26 . . . . 14.6(6) ?
C18 N2 C21 C22 . . . . -167.0(4) ?
C18B N2B C21 C26 . . . . -154.2(18) ?
C18B N2B C21 C22 . . . . 24.1(19) ?
C26 C21 C22 C23 . . . . 0.8(6) ?
N2 C21 C22 C23 . . . . -177.6(3) ?
N2B C21 C22 C23 . . . . -177.6(3) ?
C21 C22 C23 O9 . . . . 179.9(4) ?
C21 C22 C23 C24 . . . . -2.0(6) ?
O9 C23 C24 O10 . . . . -0.4(5) ?
C22 C23 C24 O10 . . . . -178.7(3) ?
O9 C23 C24 C25 . . . . 179.7(4) ?
C22 C23 C24 C25 . . . . 1.4(6) ?
O10 C24 C25 C26 . . . . -179.5(4) ?
C23 C24 C25 C26 . . . . 0.4(6) ?
C22 C21 C26 C25 . . . . 1.0(6) ?
N2 C21 C26 C25 . . . . 179.3(4) ?
N2B C21 C26 C25 . . . . 179.3(4) ?
C24 C25 C26 C21 . . . . -1.6(6) ?
C22 C23 O9 C27 . . . . -9.5(6) ?
C24 C23 O9 C27 . . . . 172.3(4) ?
C25 C24 O10 C28 . . . . 11.0(6) ?
C23 C24 O10 C28 . . . . -168.8(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1^a H1N^a Br1^a . 0.88(5) 2.49(5) 3.364(3) 178.(4) ?
N2^a H2N^a Br1^a . 0.95(4) 2.47(4) 3.406(3) 168.(3) ?
N1B^c H1B^c Br1C^c . 0.88 2.36 3.233(11) 171.6 ?
N2B^c H2B^c Br1C^c . 0.88 2.26 3.140(11) 176.5 ?

