# Supplementary Information (SI) for Materials Advances.
# 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_Me3PbBr5H2O
_database_code_depnum_ccdc_archive 'CCDC 2466728'
loop_
_audit_author_name
_audit_author_address
'Alejandro Pedro Ayala'
;Universidade Federal do Ceara
Brazil
;
_audit_update_record             
;
2025-06-24 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_audit_creation_date             2025-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br5 Pb, 3(C8 H12 N), H2 O'
_chemical_formula_sum            'C24 H38 Br5 N3 O Pb'
_chemical_formula_weight         991.31
_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'
Pb Pb -3.3944 10.1111 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.333(4)
_cell_length_b                   8.1618(9)
_cell_length_c                   27.905(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.467(5)
_cell_angle_gamma                90
_cell_volume                     6674.7(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.052
_cell_measurement_theta_min      2.591
_shelx_estimated_absorpt_T_max   0.460
_shelx_estimated_absorpt_T_min   0.387
_exptl_absorpt_coefficient_mu    11.062
_exptl_absorpt_correction_T_max  0.5442
_exptl_absorpt_correction_T_min  0.3778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1261 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.6942.
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    1.973
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            102570
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.159
_diffrn_reflns_theta_min         2.590
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'Bruker PHOTON II CPAD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6623
_reflns_number_total             8992
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         8992
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+12.9310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
H6C \\sim C2C \\sim H2C \\sim C1C \\sim C6C \\sim H1C \\sim C3C \\sim N1C \\sim
H1CA \\sim H1CB \\sim H1CC \\sim C4C \\sim H3C \\sim C8C \\sim H8CA \\sim H8CB
\\sim H8CC \\sim C5C \\sim H5C \\sim C7C \\sim H7C: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3.a Free rotating group:
 O1(H1D,H1E)
3.b Ternary CH refined with riding coordinates:
 C7A(H7A), C7B(H7B), C7C(H7C)
3.c Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C3B(H3B), C5B(H5B), C3C(H3C), C6B(H6B), C2A(H2A), C3A(H3A),
 C6A(H6A), C1A(H1A), C5C(H5C), C2B(H2B), C2C(H2C), C1B(H1B), C1C(H1C), C6C(H6C)
3.d Idealised Me refined as rotating group:
 N1B(H1BA,H1BB,H1BC), N1A(H1AA,H1AB,H1AC), N1C(H1CA,H1CB,H1CC), C8A(H8AA,H8AB,
 H8AC), C8C(H8CA,H8CB,H8CC), C8B(H8BA,H8BB,H8BC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pb1 Pb 0.73767(2) 0.50099(2) 0.66634(2) 0.03412(4) Uani 1 1 d . . . . .
Br1 Br 0.72504(2) 0.79382(5) 0.61165(2) 0.05008(10) Uani 1 1 d . . . . .
Br5 Br 0.74888(2) 0.70481(5) 0.75911(2) 0.05029(10) Uani 1 1 d . . . . .
Br4 Br 0.63794(2) 0.47029(5) 0.68719(2) 0.05069(10) Uani 1 1 d . . . . .
Br2 Br 0.83849(2) 0.55629(5) 0.64821(2) 0.04920(10) Uani 1 1 d . . . . .
Br3 Br 0.71718(2) 0.27724(5) 0.58295(2) 0.05288(11) Uani 1 1 d . . . . .
N1B N 0.80963(10) 0.6805(4) 0.53385(11) 0.0494(8) Uani 1 1 d . . . . .
H1BA H 0.786993 0.614124 0.524176 0.059 Uiso 1 1 calc R U . . .
H1BB H 0.800236 0.784083 0.531708 0.059 Uiso 1 1 calc R U . . .
H1BC H 0.818011 0.657857 0.564151 0.059 Uiso 1 1 calc R U . . .
N1A N 0.82923(10) 0.9417(4) 0.69601(12) 0.0504(8) Uani 1 1 d . . . . .
H1AA H 0.833973 0.846334 0.681591 0.061 Uiso 1 1 calc R U . . .
H1AB H 0.799498 0.964011 0.694766 0.061 Uiso 1 1 calc R U . . .
H1AC H 0.839319 0.935878 0.726500 0.061 Uiso 1 1 calc R U . . .
C7A C 0.85425(12) 1.0744(5) 0.67109(14) 0.0461(9) Uani 1 1 d . . . . .
H7A H 0.846259 1.179059 0.685740 0.055 Uiso 1 1 calc R U . . .
C4A C 0.90544(13) 1.0530(5) 0.67735(14) 0.0471(9) Uani 1 1 d . . . . .
N1C N 0.83850(11) 0.4339(4) 0.33038(12) 0.0555(9) Uani 1 1 d . U . . .
H1CA H 0.816794 0.446416 0.307398 0.067 Uiso 1 1 calc R U . . .
H1CB H 0.826933 0.453276 0.358800 0.067 Uiso 1 1 calc R U . . .
H1CC H 0.849166 0.331864 0.329700 0.067 Uiso 1 1 calc R U . . .
C7B C 0.84963(14) 0.6562(5) 0.50254(14) 0.0498(10) Uani 1 1 d . . . . .
H7B H 0.837633 0.655026 0.469220 0.060 Uiso 1 1 calc R U . . .
C5A C 0.92637(15) 0.9021(6) 0.68354(16) 0.0640(12) Uani 1 1 d . . . . .
H5A H 0.908922 0.807233 0.684946 0.077 Uiso 1 1 calc R U . . .
C4C C 0.91333(14) 0.5346(5) 0.36134(15) 0.0506(9) Uani 1 1 d . U . . .
C8A C 0.83775(15) 1.0790(6) 0.61937(15) 0.0618(12) Uani 1 1 d . . . . .
H8AA H 0.845239 0.977594 0.604141 0.093 Uiso 1 1 calc R U . . .
H8AB H 0.852190 1.168008 0.603439 0.093 Uiso 1 1 calc R U . . .
H8AC H 0.805269 1.094229 0.617507 0.093 Uiso 1 1 calc R U . . .
C4B C 0.88096(13) 0.8018(5) 0.50793(14) 0.0463(9) Uani 1 1 d . . . . .
C3B C 0.87657(15) 0.9269(5) 0.47457(16) 0.0572(11) Uani 1 1 d . . . . .
H3B H 0.854582 0.918761 0.449658 0.069 Uiso 1 1 calc R U . . .
C5B C 0.91338(14) 0.8181(5) 0.54519(16) 0.0567(11) Uani 1 1 d . . . . .
H5B H 0.916692 0.735920 0.568163 0.068 Uiso 1 1 calc R U . . .
C3C C 0.92456(15) 0.6699(6) 0.38798(16) 0.0607(11) Uani 1 1 d . U . . .
H3C H 0.908364 0.766659 0.382656 0.073 Uiso 1 1 calc R U . . .
C8C C 0.8932(2) 0.5331(8) 0.27369(18) 0.107(2) Uani 1 1 d . U . . .
H8CA H 0.906297 0.426226 0.270203 0.160 Uiso 1 1 calc R U . . .
H8CB H 0.915976 0.615015 0.268719 0.160 Uiso 1 1 calc R U . . .
H8CC H 0.868375 0.546855 0.250457 0.160 Uiso 1 1 calc R U . . .
C8B C 0.87032(17) 0.4903(5) 0.5127(2) 0.0729(14) Uani 1 1 d . . . . .
H8BA H 0.881044 0.484904 0.545604 0.109 Uiso 1 1 calc R U . . .
H8BB H 0.895414 0.473113 0.492250 0.109 Uiso 1 1 calc R U . . .
H8BC H 0.847695 0.407004 0.506541 0.109 Uiso 1 1 calc R U . . .
C6B C 0.94089(16) 0.9558(6) 0.54849(19) 0.0703(14) Uani 1 1 d . . . . .
H6B H 0.962370 0.966712 0.573785 0.084 Uiso 1 1 calc R U . . .
C2A C 0.97905(18) 1.1787(9) 0.6784(2) 0.0907(18) Uani 1 1 d . . . . .
H2A H 0.996724 1.272824 0.676242 0.109 Uiso 1 1 calc R U . . .
C3A C 0.93213(15) 1.1902(6) 0.67451(16) 0.0676(13) Uani 1 1 d . . . . .
H3A H 0.918457 1.292122 0.669920 0.081 Uiso 1 1 calc R U . . .
C6A C 0.97364(18) 0.8935(8) 0.68762(19) 0.0855(17) Uani 1 1 d . . . . .
H6A H 0.987733 0.792237 0.691998 0.103 Uiso 1 1 calc R U . . .
C1A C 0.99966(18) 1.0310(10) 0.6853(2) 0.095(2) Uani 1 1 d . . . . .
H1A H 1.031291 1.023914 0.688452 0.114 Uiso 1 1 calc R U . . .
C5C C 0.93651(17) 0.3914(6) 0.37079(19) 0.0754(13) Uani 1 1 d . U . . .
H5C H 0.928871 0.297153 0.353536 0.090 Uiso 1 1 calc R U . . .
C7C C 0.87605(16) 0.5503(6) 0.32250(17) 0.0646(11) Uani 1 1 d . U . . .
H7C H 0.863363 0.660954 0.324867 0.078 Uiso 1 1 calc R U . . .
C2B C 0.90432(18) 1.0635(6) 0.4777(2) 0.0747(14) Uani 1 1 d . . . . .
H2B H 0.901162 1.146469 0.454900 0.090 Uiso 1 1 calc R U . . .
C2C C 0.95954(17) 0.6661(7) 0.42272(18) 0.0752(13) Uani 1 1 d . U . . .
H2C H 0.967054 0.760010 0.440212 0.090 Uiso 1 1 calc R U . . .
C1B C 0.93634(19) 1.0759(7) 0.5143(2) 0.0813(15) Uani 1 1 d . . . . .
H1B H 0.955355 1.167065 0.516143 0.098 Uiso 1 1 calc R U . . .
C1C C 0.98284(18) 0.5253(7) 0.43121(19) 0.0793(13) Uani 1 1 d . U . . .
H1C H 1.006713 0.522863 0.454235 0.095 Uiso 1 1 calc R U . . .
C6C C 0.97138(19) 0.3870(7) 0.4061(2) 0.0885(14) Uani 1 1 d . U . . .
H6C H 0.986908 0.289604 0.412597 0.106 Uiso 1 1 calc R U . . .
O1 O 0.73427(11) 0.5074(3) 0.48861(10) 0.0533(7) Uani 1 1 d G . . . .
H1D H 0.742844 0.440332 0.467500 0.080 Uiso 1 1 d G U . . .
H1E H 0.725048 0.447119 0.511040 0.080 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
Pb1 Br1 2.8512(5) . ?
Pb1 Br5 3.2027(5) 4_646 ?
Pb1 Br5 3.0830(5) . ?
Pb1 Br4 3.0175(5) . ?
Pb1 Br2 3.0552(6) . ?
Pb1 Br3 2.9984(5) . ?
N1B H1BA 0.8900 . ?
N1B H1BB 0.8900 . ?
N1B H1BC 0.8900 . ?
N1B C7B 1.506(5) . ?
N1A H1AA 0.8900 . ?
N1A H1AB 0.8900 . ?
N1A H1AC 0.8900 . ?
N1A C7A 1.496(5) . ?
C7A H7A 0.9800 . ?
C7A C4A 1.514(5) . ?
C7A C8A 1.503(5) . ?
C4A C5A 1.384(6) . ?
C4A C3A 1.370(6) . ?
N1C H1CA 0.8900 . ?
N1C H1CB 0.8900 . ?
N1C H1CC 0.8900 . ?
N1C C7C 1.478(5) . ?
C7B H7B 0.9800 . ?
C7B C4B 1.506(5) . ?
C7B C8B 1.505(5) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.388(6) . ?
C4C C3C 1.364(6) . ?
C4C C5C 1.372(6) . ?
C4C C7C 1.512(6) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C4B C3B 1.384(6) . ?
C4B C5B 1.385(5) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.381(6) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.384(6) . ?
C3C H3C 0.9300 . ?
C3C C2C 1.381(6) . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?
C8C C7C 1.479(6) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C6B H6B 0.9300 . ?
C6B C1B 1.371(7) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.379(7) . ?
C2A C1A 1.359(8) . ?
C3A H3A 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C1A 1.360(8) . ?
C1A H1A 0.9300 . ?
C5C H5C 0.9300 . ?
C5C C6C 1.390(7) . ?
C7C H7C 0.9800 . ?
C2B H2B 0.9300 . ?
C2B C1B 1.362(7) . ?
C2C H2C 0.9300 . ?
C2C C1C 1.353(7) . ?
C1B H1B 0.9300 . ?
C1C H1C 0.9300 . ?
C1C C6C 1.363(7) . ?
C6C H6C 0.9300 . ?
O1 H1D 0.8504 . ?
O1 H1E 0.8497 . ?

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
Br1 Pb1 Br5 171.857(12) . 4_646 ?
Br1 Pb1 Br5 90.220(14) . . ?
Br1 Pb1 Br4 93.906(12) . . ?
Br1 Pb1 Br2 83.797(12) . . ?
Br1 Pb1 Br3 94.482(15) . . ?
Br5 Pb1 Br5 81.724(10) . 4_646 ?
Br4 Pb1 Br5 87.258(12) . . ?
Br4 Pb1 Br5 84.569(12) . 4_646 ?
Br4 Pb1 Br2 175.975(12) . . ?
Br2 Pb1 Br5 97.242(12) . 4_646 ?
Br2 Pb1 Br5 89.443(12) . . ?
Br3 Pb1 Br5 93.402(14) . 4_646 ?
Br3 Pb1 Br5 172.267(12) . . ?
Br3 Pb1 Br4 86.301(13) . . ?
Br3 Pb1 Br2 97.156(13) . . ?
Pb1 Br5 Pb1 163.433(16) . 4_656 ?
H1BA N1B H1BB 109.5 . . ?
H1BA N1B H1BC 109.5 . . ?
H1BB N1B H1BC 109.5 . . ?
C7B N1B H1BA 109.5 . . ?
C7B N1B H1BB 109.5 . . ?
C7B N1B H1BC 109.5 . . ?
H1AA N1A H1AB 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
C7A N1A H1AA 109.5 . . ?
C7A N1A H1AB 109.5 . . ?
C7A N1A H1AC 109.5 . . ?
N1A C7A H7A 107.8 . . ?
N1A C7A C4A 111.5(3) . . ?
N1A C7A C8A 108.7(3) . . ?
C4A C7A H7A 107.8 . . ?
C8A C7A H7A 107.8 . . ?
C8A C7A C4A 113.0(3) . . ?
C5A C4A C7A 123.3(4) . . ?
C3A C4A C7A 117.8(4) . . ?
C3A C4A C5A 118.9(4) . . ?
H1CA N1C H1CB 109.5 . . ?
H1CA N1C H1CC 109.5 . . ?
H1CB N1C H1CC 109.5 . . ?
C7C N1C H1CA 109.5 . . ?
C7C N1C H1CB 109.5 . . ?
C7C N1C H1CC 109.5 . . ?
N1B C7B H7B 107.1 . . ?
N1B C7B C4B 109.0(3) . . ?
C4B C7B H7B 107.1 . . ?
C8B C7B N1B 109.2(3) . . ?
C8B C7B H7B 107.1 . . ?
C8B C7B C4B 116.9(4) . . ?
C4A C5A H5A 120.3 . . ?
C4A C5A C6A 119.4(5) . . ?
C6A C5A H5A 120.3 . . ?
C3C C4C C5C 118.6(4) . . ?
C3C C4C C7C 118.2(4) . . ?
C5C C4C C7C 123.2(4) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C3B C4B C7B 118.4(4) . . ?
C3B C4B C5B 118.4(4) . . ?
C5B C4B C7B 123.2(4) . . ?
C4B C3B H3B 119.5 . . ?
C2B C3B C4B 121.1(4) . . ?
C2B C3B H3B 119.5 . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B C4B 120.5(4) . . ?
C6B C5B H5B 119.8 . . ?
C4C C3C H3C 119.4 . . ?
C4C C3C C2C 121.3(5) . . ?
C2C C3C H3C 119.4 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C5B C6B H6B 120.2 . . ?
C1B C6B C5B 119.7(5) . . ?
C1B C6B H6B 120.2 . . ?
C3A C2A H2A 119.7 . . ?
C1A C2A H2A 119.7 . . ?
C1A C2A C3A 120.5(6) . . ?
C4A C3A C2A 120.7(5) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C5A C6A H6A 119.5 . . ?
C1A C6A C5A 121.0(5) . . ?
C1A C6A H6A 119.5 . . ?
C2A C1A C6A 119.4(5) . . ?
C2A C1A H1A 120.3 . . ?
C6A C1A H1A 120.3 . . ?
C4C C5C H5C 119.9 . . ?
C4C C5C C6C 120.1(5) . . ?
C6C C5C H5C 119.9 . . ?
N1C C7C C4C 111.1(3) . . ?
N1C C7C C8C 111.2(4) . . ?
N1C C7C H7C 107.1 . . ?
C4C C7C H7C 107.1 . . ?
C8C C7C C4C 112.9(4) . . ?
C8C C7C H7C 107.1 . . ?
C3B C2B H2B 120.3 . . ?
C1B C2B C3B 119.5(5) . . ?
C1B C2B H2B 120.3 . . ?
C3C C2C H2C 120.1 . . ?
C1C C2C C3C 119.8(5) . . ?
C1C C2C H2C 120.1 . . ?
C6B C1B H1B 119.6 . . ?
C2B C1B C6B 120.9(5) . . ?
C2B C1B H1B 119.6 . . ?
C2C C1C H1C 119.9 . . ?
C2C C1C C6C 120.1(5) . . ?
C6C C1C H1C 119.9 . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C C5C 120.0(5) . . ?
C1C C6C H6C 120.0 . . ?
H1D O1 H1E 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
N1B C7B C4B C3B -95.9(4) . . . . ?
N1B C7B C4B C5B 82.8(4) . . . . ?
N1A C7A C4A C5A 29.0(5) . . . . ?
N1A C7A C4A C3A -154.0(4) . . . . ?
C7A C4A C5A C6A 178.1(4) . . . . ?
C7A C4A C3A C2A -178.0(4) . . . . ?
C4A C5A C6A C1A -0.4(8) . . . . ?
C7B C4B C3B C2B 180.0(4) . . . . ?
C7B C4B C5B C6B -179.3(4) . . . . ?
C5A C4A C3A C2A -0.9(7) . . . . ?
C5A C6A C1A C2A -0.7(9) . . . . ?
C4C C3C C2C C1C -1.0(7) . . . . ?
C4C C5C C6C C1C -0.4(8) . . . . ?
C8A C7A C4A C5A -93.8(5) . . . . ?
C8A C7A C4A C3A 83.2(5) . . . . ?
C4B C3B C2B C1B -0.4(7) . . . . ?
C4B C5B C6B C1B -0.8(7) . . . . ?
C3B C4B C5B C6B -0.6(6) . . . . ?
C3B C2B C1B C6B -1.0(8) . . . . ?
C5B C4B C3B C2B 1.2(6) . . . . ?
C5B C6B C1B C2B 1.6(8) . . . . ?
C3C C4C C5C C6C -1.5(7) . . . . ?
C3C C4C C7C N1C -121.8(4) . . . . ?
C3C C4C C7C C8C 112.6(5) . . . . ?
C3C C2C C1C C6C -1.0(8) . . . . ?
C8B C7B C4B C3B 139.8(4) . . . . ?
C8B C7B C4B C5B -41.5(5) . . . . ?
C3A C4A C5A C6A 1.2(7) . . . . ?
C3A C2A C1A C6A 1.1(9) . . . . ?
C1A C2A C3A C4A -0.3(8) . . . . ?
C5C C4C C3C C2C 2.2(7) . . . . ?
C5C C4C C7C N1C 58.6(6) . . . . ?
C5C C4C C7C C8C -67.0(6) . . . . ?
C7C C4C C3C C2C -177.3(4) . . . . ?
C7C C4C C5C C6C 178.0(5) . . . . ?
C2C C1C C6C C5C 1.7(9) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'
