# Supplementary Information (SI) for ChemComm.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2413297'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Iguchi'
;Nagoya University
Japan
;
_audit_update_record             
;
2025-05-17 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_ALERT_3_B           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.36 Report 
RESPONSE: This problem arises from poor crystal quality. Multiple attempts were made and finally, the best data collection of the single crystal was conducted using the synchrotron X-ray source (KEK BL17A). 
;
# end Validation Reply Form 

_audit_creation_date             2025-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H20.88 Br0.56 Cd N6 O8.44, 2[C4H9NO], 2[H2O], 1[C5H9N]'
_chemical_formula_sum            'C49 H51.88 Br0.56 Cd N9 O12.44'
_chemical_formula_weight         1123.06
_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 0.0058 0.0028 '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 -3.2107 3.7336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.3698 1.8392 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0108 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0182 0.0102 '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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   9.679(5)
_cell_length_b                   36.891(6)
_cell_length_c                   54.555(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19480(11)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    15655
_cell_measurement_temperature    120
_cell_measurement_theta_max      33.871
_cell_measurement_theta_min      1.688
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3908
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             9216
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.009
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            53196
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        32.684
_diffrn_reflns_theta_max         33.871
_diffrn_reflns_theta_min         2.795
_diffrn_ambient_temperature      120
_diffrn_detector                 'Hybrid-photon-counting detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Dectris Eiger X16M'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'single-axis diffractometer'
_diffrn_measurement_device_type  KEK_PF_BL17A
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.900
_diffrn_source                   synchrotron
_diffrn_source_type              'KEK PF beamline BL-17A'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4081
_reflns_number_total             4749
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.595
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4749
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.1112
_refine_ls_restrained_S_all      1.604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3577
_refine_ls_wR_factor_ref         0.3635
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H,H) groups
2. Restrained distances
 Cd1-O4 \\sim Cd1-O6 \\sim Cd1-O4A
 with sigma of 0.01
 Cd1-O4 \\sim Cd1-O4A
 with sigma of 0.01
 Cd1-O4 \\sim Cd1-O4A \\sim Cd1-O5 \\sim Cd1-O6
 with sigma of 0.01
3. Rigid bond restraints
 C9, C10, Cd1, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O4A) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) = Uanis(O4A)
Uanis(O5) = Uanis(Br1)
Uanis(Br1) = Uanis(O5) = Uanis(O6)
5. Others
 Fixed Sof: Br1(0.28) O4(0.28) O5(0.44) H5A(0.44) O4A(0.22) O6(0.28) H6A(0.28)
 H5B(0.44) H6B(0.28)
6.a Riding coordinates:
 O5(H5A), O6(H6A,H5B,H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C7(H7), C2(H2), C1(H1), C9(H9), C11(H11), C12(H12), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.625000 0.625000 0.44149(2) 0.1012(5) Uani 1 2 d DS TU P . .
Br1 Br 0.8940(4) 0.63938(10) 0.43409(9) 0.1068(11) Uani 0.28 1 d . . P A -1
O2 O 0.6940(5) 0.48805(10) 0.36801(9) 0.0940(11) Uani 1 1 d . . . . .
O3 O 0.7158(4) 0.43056(10) 0.44233(8) 0.0927(11) Uani 1 1 d . . . . .
O1 O 0.6093(4) 0.68680(11) 0.56045(9) 0.0953(12) Uani 1 1 d . . . . .
N4 N 0.7044(5) 0.45898(10) 0.40461(9) 0.0891(12) Uani 1 1 d . . . . .
N2 N 0.625000 0.625000 0.56102(16) 0.0941(19) Uani 1 2 d S T P . .
N3 N 0.6672(6) 0.56337(13) 0.43515(11) 0.0969(14) Uani 1 1 d . . . . .
N1 N 0.625000 0.625000 0.48413(15) 0.099(2) Uani 1 2 d S T P A .
C18 C 0.7084(6) 0.32623(13) 0.38311(11) 0.0836(13) Uani 1 1 d . . . . .
C10 C 0.6938(6) 0.49380(14) 0.41698(12) 0.0889(14) Uani 1 1 d . U . . .
C5 C 0.6234(5) 0.65836(17) 0.59918(13) 0.0890(15) Uani 1 1 d . . . . .
C3 C 0.625000 0.625000 0.53522(19) 0.096(2) Uani 1 2 d S T P . .
C19 C 0.7104(6) 0.35829(16) 0.36917(12) 0.0862(14) Uani 1 1 d . . . . .
C17 C 0.7097(6) 0.32738(15) 0.40850(12) 0.0940(16) Uani 1 1 d . . . . .
H17 H 0.711489 0.305548 0.417731 0.113 Uiso 1 1 calc R U . . .
C14 C 0.7106(7) 0.42785(14) 0.41974(12) 0.0932(15) Uani 1 1 d . . . . .
C13 C 0.7052(7) 0.45986(15) 0.37911(11) 0.0868(14) Uani 1 1 d . . . . .
C4 C 0.6195(6) 0.65857(18) 0.57301(13) 0.0927(16) Uani 1 1 d . . . . .
C15 C 0.7098(6) 0.39328(14) 0.40717(10) 0.0818(13) Uani 1 1 d . . . . .
C16 C 0.7085(6) 0.36093(15) 0.42043(12) 0.0902(15) Uani 1 1 d . . . . .
H16 H 0.706764 0.361712 0.437832 0.108 Uiso 1 1 calc R U . . .
C6 C 0.625000 0.625000 0.61213(19) 0.086(2) Uani 1 2 d S T P . .
C7 C 0.6232(5) 0.69121(17) 0.61228(13) 0.0904(15) Uani 1 1 d . . . . .
H7 H 0.620608 0.713568 0.603649 0.108 Uiso 1 1 calc R U . . .
C2 C 0.7280(6) 0.64386(16) 0.52226(12) 0.0955(16) Uani 1 1 d . . . . .
H2 H 0.799022 0.656673 0.530595 0.115 Uiso 1 1 calc R U . . .
C1 C 0.7219(6) 0.64302(17) 0.49623(12) 0.0943(16) Uani 1 1 d . . . . .
H1 H 0.789886 0.655875 0.487164 0.113 Uiso 1 1 calc R U . A .
C9 C 0.5791(9) 0.50237(16) 0.43051(14) 0.1074(19) Uani 1 1 d . U . . .
H9 H 0.509258 0.485008 0.433953 0.129 Uiso 1 1 calc R U . . .
C11 C 0.8020(8) 0.51831(17) 0.41381(14) 0.1073(19) Uani 1 1 d . . . . .
H11 H 0.885021 0.511386 0.405802 0.129 Uiso 1 1 calc R U . . .
C12 C 0.7843(8) 0.5526(2) 0.42263(16) 0.114(2) Uani 1 1 d . . . . .
H12 H 0.855681 0.569842 0.420051 0.137 Uiso 1 1 calc R U . . .
C8 C 0.5704(8) 0.53819(16) 0.43902(11) 0.0940(15) Uani 1 1 d . . . . .
H8 H 0.490755 0.544958 0.448099 0.113 Uiso 1 1 calc R U . . .
O4 O 0.480(2) 0.6167(5) 0.4043(3) 0.122(5) Uani 0.28 1 d D U P A -1
O5 O 0.8795(12) 0.6346(5) 0.4429(4) 0.1068(11) Uani 0.44 1 d D U P A 2
H5A H 0.934401 0.636947 0.430370 0.160 Uiso 0.44 1 d R U P A 2
O4A O 0.710(4) 0.6285(7) 0.3985(3) 0.122(5) Uani 0.22 1 d D U P A -1
O6 O 0.3750(13) 0.6301(5) 0.4537(5) 0.1068(11) Uani 0.28 1 d D . P A -1
H6A H 0.339804 0.630416 0.468327 0.160 Uiso 0.28 1 d R U P A -1
H5B H 0.930218 0.640983 0.455147 0.160 Uiso 0.44 1 d R U P A 2
H6B H 0.303764 0.630757 0.443933 0.160 Uiso 0.28 1 d R U P A -1


_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
Cd1 Br1 2.687(3) . ?
Cd1 N3 2.336(5) 14 ?
Cd1 N3 2.336(5) . ?
Cd1 N1 2.326(8) . ?
Cd1 O4 2.484(12) . ?
Cd1 O5 2.490(12) 14 ?
Cd1 O5 2.490(12) . ?
Cd1 O4A 2.490(12) . ?
Cd1 O6 2.516(11) . ?
O2 C13 1.208(7) . ?
O3 C14 1.238(7) . ?
O1 C4 1.250(8) . ?
N4 C10 1.455(6) . ?
N4 C14 1.415(8) . ?
N4 C13 1.391(8) . ?
N2 C3 1.407(14) . ?
N2 C4 1.402(8) 14 ?
N2 C4 1.402(8) . ?
N3 C12 1.382(9) . ?
N3 C8 1.336(9) . ?
N1 C1 1.326(8) . ?
N1 C1 1.326(8) 14 ?
C18 C19 1.406(9) . ?
C18 C17 1.386(9) . ?
C18 C13 1.489(7) 4 ?
C10 C9 1.370(10) . ?
C10 C11 1.394(10) . ?
C5 C4 1.428(10) . ?
C5 C6 1.419(8) . ?
C5 C7 1.407(9) . ?
C3 C2 1.406(8) . ?
C3 C2 1.406(8) 14 ?
C19 C19 1.387(11) 4 ?
C19 C15 1.438(9) 4 ?
C17 H17 0.9500 . ?
C17 C16 1.398(8) . ?
C14 C15 1.448(7) . ?
C15 C16 1.396(9) . ?
C16 H16 0.9500 . ?
C6 C6 1.40(2) 11 ?
C7 C7 1.388(15) 11 ?
C7 H7 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.422(9) . ?
C1 H1 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.403(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(9) . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
O5 H5A 0.8700 . ?
O5 H5B 0.8624 . ?
O6 H6A 0.8700 . ?
O6 H6B 0.8700 . ?

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
N3 Cd1 Br1 90.04(18) . . ?
N3 Cd1 Br1 87.41(18) 14 . ?
N3 Cd1 N3 163.0(3) 14 . ?
N3 Cd1 O4 84.3(5) 14 . ?
N3 Cd1 O4 81.8(5) . . ?
N3 Cd1 O5 92.3(5) 14 . ?
N3 Cd1 O5 92.3(5) . 14 ?
N3 Cd1 O5 88.3(5) 14 14 ?
N3 Cd1 O5 88.3(5) . . ?
N3 Cd1 O4A 81.6(6) . . ?
N3 Cd1 O4A 82.4(7) 14 . ?
N3 Cd1 O6 106.2(4) . . ?
N3 Cd1 O6 78.4(4) 14 . ?
N1 Cd1 Br1 98.64(11) . . ?
N1 Cd1 N3 98.51(15) . . ?
N1 Cd1 N3 98.51(15) . 14 ?
N1 Cd1 O4 144.7(6) . . ?
N1 Cd1 O5 88.2(5) . 14 ?
N1 Cd1 O5 88.2(5) . . ?
N1 Cd1 O4A 160.5(9) . . ?
N1 Cd1 O6 74.7(6) . . ?
O4 Cd1 Br1 116.7(6) . . ?
O4 Cd1 O5 56.6(8) . 14 ?
O4 Cd1 O4A 54.8(12) . . ?
O4 Cd1 O6 71.4(9) . . ?
O5 Cd1 O5 176.5(9) . 14 ?
O4A Cd1 Br1 61.9(9) . . ?
O4A Cd1 O5 111.3(10) . 14 ?
O4A Cd1 O6 124.2(11) . . ?
O6 Cd1 Br1 163.0(5) . . ?
C14 N4 C10 116.7(5) . . ?
C13 N4 C10 116.3(5) . . ?
C13 N4 C14 127.0(5) . . ?
C4 N2 C3 117.8(4) . . ?
C4 N2 C3 117.8(4) 14 . ?
C4 N2 C4 124.3(9) . 14 ?
C12 N3 Cd1 119.8(5) . . ?
C8 N3 Cd1 122.1(4) . . ?
C8 N3 C12 116.9(5) . . ?
C1 N1 Cd1 119.9(4) 14 . ?
C1 N1 Cd1 119.9(4) . . ?
C1 N1 C1 120.3(8) 14 . ?
C19 C18 C13 120.7(6) . 4 ?
C17 C18 C19 121.0(5) . . ?
C17 C18 C13 118.4(5) . 4 ?
C9 C10 N4 120.7(6) . . ?
C9 C10 C11 121.7(5) . . ?
C11 C10 N4 117.5(5) . . ?
C6 C5 C4 120.2(6) . . ?
C7 C5 C4 120.2(6) . . ?
C7 C5 C6 119.6(7) . . ?
C2 C3 N2 120.2(5) 14 . ?
C2 C3 N2 120.2(5) . . ?
C2 C3 C2 119.6(9) . 14 ?
C18 C19 C15 120.4(5) . 4 ?
C19 C19 C18 120.0(8) 4 . ?
C19 C19 C15 119.6(7) 4 4 ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.5(6) . . ?
C16 C17 H17 120.3 . . ?
O3 C14 N4 121.1(5) . . ?
O3 C14 C15 122.9(5) . . ?
N4 C14 C15 116.0(5) . . ?
O2 C13 N4 121.4(5) . . ?
O2 C13 C18 123.1(6) . 4 ?
N4 C13 C18 115.3(5) . 4 ?
O1 C4 N2 118.9(7) . . ?
O1 C4 C5 123.7(6) . . ?
N2 C4 C5 117.4(7) . . ?
C19 C15 C14 120.6(5) 4 . ?
C16 C15 C19 118.9(5) . 4 ?
C16 C15 C14 120.5(6) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.0(6) . . ?
C15 C16 H16 119.5 . . ?
C5 C6 C5 120.3(9) 14 . ?
C6 C6 C5 119.9(5) 11 14 ?
C6 C6 C5 119.9(5) 11 . ?
C5 C7 H7 119.7 . . ?
C7 C7 C5 120.5(4) 11 . ?
C7 C7 H7 119.7 11 . ?
C3 C2 H2 121.2 . . ?
C3 C2 C1 117.5(6) . . ?
C1 C2 H2 121.2 . . ?
N1 C1 C2 122.5(6) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C10 C9 H9 121.8 . . ?
C10 C9 C8 116.4(6) . . ?
C8 C9 H9 121.8 . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.6(7) . . ?
C12 C11 H11 121.2 . . ?
N3 C12 H12 118.5 . . ?
C11 C12 N3 123.0(7) . . ?
C11 C12 H12 118.5 . . ?
N3 C8 C9 124.1(7) . . ?
N3 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
Cd1 O5 H5A 126.5 . . ?
Cd1 O5 H5B 128.8 . . ?
H5A O5 H5B 103.5 . . ?
Cd1 O6 H6A 128.3 . . ?
Cd1 O6 H6B 127.1 . . ?
H6A O6 H6B 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
Cd1 N3 C12 C11 -166.0(7) . . . . ?
Cd1 N3 C8 C9 165.2(6) . . . . ?
Cd1 N1 C1 C2 -179.6(5) . . . . ?
O3 C14 C15 C19 -177.0(6) . . . 4 ?
O3 C14 C15 C16 2.9(9) . . . . ?
N4 C10 C9 C8 -171.9(6) . . . . ?
N4 C10 C11 C12 171.5(7) . . . . ?
N4 C14 C15 C19 3.3(8) . . . 4 ?
N4 C14 C15 C16 -176.7(6) . . . . ?
N2 C3 C2 C1 -179.6(4) . . . . ?
C18 C17 C16 C15 -1.8(9) . . . . ?
C10 N4 C14 O3 -4.6(9) . . . . ?
C10 N4 C14 C15 175.1(5) . . . . ?
C10 N4 C13 O2 -1.9(9) . . . . ?
C10 N4 C13 C18 -176.8(5) . . . 4 ?
C10 C9 C8 N3 -1.5(12) . . . . ?
C10 C11 C12 N3 2.4(13) . . . . ?
C3 N2 C4 O1 2.9(6) . . . . ?
C3 N2 C4 C5 -178.3(3) . . . . ?
C3 C2 C1 N1 -0.8(9) . . . . ?
C19 C18 C17 C16 2.1(9) . . . . ?
C19 C15 C16 C17 0.9(9) 4 . . . ?
C17 C18 C19 C19 -1.5(7) . . . 4 ?
C17 C18 C19 C15 179.6(5) . . . 4 ?
C14 N4 C10 C9 -65.2(9) . . . . ?
C14 N4 C10 C11 117.0(7) . . . . ?
C14 N4 C13 O2 177.0(6) . . . . ?
C14 N4 C13 C18 2.1(9) . . . 4 ?
C14 C15 C16 C17 -179.0(6) . . . . ?
C13 N4 C10 C9 113.8(7) . . . . ?
C13 N4 C10 C11 -64.0(8) . . . . ?
C13 N4 C14 O3 176.5(6) . . . . ?
C13 N4 C14 C15 -3.8(9) . . . . ?
C13 C18 C19 C19 178.6(4) 4 . . 4 ?
C13 C18 C19 C15 -0.2(9) 4 . . 4 ?
C13 C18 C17 C16 -178.1(6) 4 . . . ?
C4 N2 C3 C2 -122.5(4) . . . 14 ?
C4 N2 C3 C2 -122.5(4) 14 . . . ?
C4 N2 C3 C2 57.5(4) . . . . ?
C4 N2 C3 C2 57.5(4) 14 . . 14 ?
C4 N2 C4 O1 -177.1(6) 14 . . . ?
C4 N2 C4 C5 1.7(4) 14 . . . ?
C4 C5 C6 C5 1.7(4) . . . 14 ?
C4 C5 C6 C6 -178.3(4) . . . 11 ?
C4 C5 C7 C7 179.9(6) . . . 11 ?
C6 C5 C4 O1 175.4(5) . . . . ?
C6 C5 C4 N2 -3.3(7) . . . . ?
C6 C5 C7 C7 1.0(9) . . . 11 ?
C7 C5 C4 O1 -3.5(9) . . . . ?
C7 C5 C4 N2 177.7(4) . . . . ?
C7 C5 C6 C5 -179.4(6) . . . 14 ?
C7 C5 C6 C6 0.6(6) . . . 11 ?
C2 C3 C2 C1 0.4(4) 14 . . . ?
C1 N1 C1 C2 0.4(5) 14 . . . ?
C9 C10 C11 C12 -6.3(12) . . . . ?
C11 C10 C9 C8 5.9(11) . . . . ?
C12 N3 C8 C9 -2.2(11) . . . . ?
C8 N3 C12 C11 1.7(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.565 -0.851 -0.614 8483.3 2919.9 '32 C4H9NO,32 H2O,16 C5H9N'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
