# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2161644'
loop_
_audit_author_name
_audit_author_address
AMPPbBr
;Institute of Crystalline Materials, Shanxi University, Taiyuan
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H32 Br8 N4 Pb2'
_chemical_formula_weight         1286.08

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   17.7922(9)
_cell_length_b                   16.4220(7)
_cell_length_c                   19.1417(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5592.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5749
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.93

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4608
_exptl_absorpt_coefficient_mu    23.464
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0407
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58231
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         24.50
_reflns_number_total             4653
_reflns_number_gt                3218
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1075P)²+59.2186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4653
_refine_ls_number_parameters     198
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1924
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb01 Pb 0.73874(2) 0.204381(19) 0.27131(2) 0.02819(10) Uani 1 1 d . . .
Pb02 Pb 0.5000 0.46313(3) 0.2500 0.03361(15) Uani 1 2 d S . .
Pb03 Pb 0.5000 1.05737(3) 0.7500 0.03273(14) Uani 1 2 d S . .
Br04 Br 0.72418(6) 0.19710(6) 0.43273(6) 0.0437(3) Uani 1 1 d . . .
Br05 Br 0.60484(6) 0.32898(6) 0.27920(7) 0.0471(3) Uani 1 1 d . . .
Br06 Br 0.85631(6) 0.33163(6) 0.25908(6) 0.0455(3) Uani 1 1 d . . .
Br07 Br 0.35612(6) 0.57965(6) 0.24537(7) 0.0480(3) Uani 1 1 d . . .
Br08 Br 0.71521(6) 0.21848(7) 0.12163(6) 0.0505(3) Uani 1 1 d . . .
Br09 Br 0.60845(6) 0.92051(6) 0.76365(7) 0.0539(4) Uani 1 1 d . . .
Br0A Br 0.51790(7) 1.04705(7) 0.59673(7) 0.0560(4) Uani 1 1 d . . .
Br0B Br 0.54113(7) 0.44815(8) 0.09933(7) 0.0612(4) Uani 1 1 d . . .
N00D N 0.5262(5) 0.7947(5) 0.6392(5) 0.046(2) Uani 1 1 d U . .
H00A H 0.5742 0.7835 0.6302 0.055 Uiso 1 1 calc R . .
H00B H 0.5041 0.7511 0.6575 0.055 Uiso 1 1 calc R . .
H00C H 0.5236 0.8359 0.6693 0.055 Uiso 1 1 calc R . .
N00F N 0.4273(4) 0.7741(5) 0.4671(5) 0.0429(16) Uani 1 1 d U . .
H00D H 0.3825 0.7787 0.4885 0.052 Uiso 1 1 calc R . .
H00E H 0.4387 0.8228 0.4483 0.052 Uiso 1 1 calc R . .
C00J C 0.4867(5) 0.7518(6) 0.5205(6) 0.0414(16) Uani 1 1 d U . .
H00J H 0.4720 0.7005 0.5428 0.050 Uiso 1 1 calc R . .
C00K C 0.5544(6) 0.6789(6) 0.4231(6) 0.0483(18) Uani 1 1 d U . .
H00F H 0.6019 0.6768 0.3983 0.058 Uiso 1 1 calc R . .
H00G H 0.5444 0.6249 0.4415 0.058 Uiso 1 1 calc R . .
C1 C 0.5610(5) 0.7393(6) 0.4841(6) 0.0424(18) Uani 1 1 d U . .
H1A H 0.5975 0.7190 0.5175 0.051 Uiso 1 1 calc R . .
H1B H 0.5790 0.7912 0.4666 0.051 Uiso 1 1 calc R . .
C2 C 0.4949(6) 0.7010(6) 0.3741(6) 0.0515(19) Uani 1 1 d U . .
H2A H 0.4906 0.6590 0.3387 0.062 Uiso 1 1 calc R . .
H2B H 0.5083 0.7514 0.3509 0.062 Uiso 1 1 calc R . .
C6 C 0.4214(6) 0.7113(6) 0.4093(6) 0.0472(19) Uani 1 1 d U . .
H6A H 0.4054 0.6596 0.4288 0.057 Uiso 1 1 calc R . .
H6B H 0.3841 0.7285 0.3755 0.057 Uiso 1 1 calc R . .
C8 C 0.4885(6) 0.8170(6) 0.5751(6) 0.045(2) Uani 1 1 d U . .
H8A H 0.5133 0.8645 0.5556 0.054 Uiso 1 1 calc R . .
H8B H 0.4372 0.8324 0.5861 0.054 Uiso 1 1 calc R . .
C4 C 0.2496(6) 0.0056(7) 0.4543(7) 0.054(2) Uiso 1 1 d U . .
H4 H 0.2303 0.0554 0.4326 0.065 Uiso 1 1 calc R . .
N0AA N 0.1915(6) -0.0283(6) 0.5021(6) 0.063(2) Uiso 1 1 d U . .
H0AA H 0.1492 -0.0376 0.4776 0.076 Uiso 1 1 calc R . .
H0AB H 0.2078 -0.0764 0.5188 0.076 Uiso 1 1 calc R . .
N7 N 0.2313(6) -0.0608(8) 0.3343(6) 0.109(4) Uiso 1 1 d DU . .
H7A H 0.2611 -0.0480 0.2986 0.131 Uiso 1 1 calc R . .
H7B H 0.1917 -0.0277 0.3346 0.131 Uiso 1 1 calc R . .
H7C H 0.2158 -0.1120 0.3298 0.131 Uiso 1 1 calc R . .
C9 C 0.1735(7) 0.0256(7) 0.5615(7) 0.067(3) Uiso 1 1 d U . .
H9A H 0.1507 0.0751 0.5439 0.081 Uiso 1 1 calc R . .
H9B H 0.1370 -0.0013 0.5913 0.081 Uiso 1 1 calc R . .
C10 C 0.2723(7) -0.0519(8) 0.3991(6) 0.078(3) Uiso 1 1 d DU . .
H10A H 0.3236 -0.0383 0.3866 0.093 Uiso 1 1 calc R . .
H10B H 0.2740 -0.1055 0.4205 0.093 Uiso 1 1 calc R . .
C11 C 0.3171(7) 0.0259(7) 0.4973(7) 0.064(3) Uiso 1 1 d U . .
H11A H 0.3378 -0.0240 0.5165 0.077 Uiso 1 1 calc R . .
H11B H 0.3550 0.0501 0.4674 0.077 Uiso 1 1 calc R . .
C1AA C 0.2397(6) 0.0470(7) 0.6033(7) 0.056(3) Uiso 1 1 d U . .
H1AA H 0.2590 -0.0012 0.6266 0.067 Uiso 1 1 calc R . .
H1AB H 0.2259 0.0865 0.6388 0.067 Uiso 1 1 calc R . .
C5 C 0.3000(7) 0.0828(7) 0.5554(7) 0.061(3) Uiso 1 1 d U . .
H5A H 0.2825 0.1342 0.5364 0.073 Uiso 1 1 calc R . .
H5B H 0.3453 0.0932 0.5821 0.073 Uiso 1 1 calc R . .


_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
Pb01 Br08 2.9047(13) . ?
Pb01 Br07 2.9426(11) 8_656 ?
Pb01 Br06 2.9659(11) . ?
Pb01 Br09 3.0986(11) 7_565 ?
Pb01 Br04 3.1030(12) . ?
Pb01 Br05 3.1440(11) . ?
Pb02 Br05 2.9403(11) 3_655 ?
Pb02 Br05 2.9403(11) . ?
Pb02 Br0B 2.9856(13) 3_655 ?
Pb02 Br0B 2.9856(13) . ?
Pb02 Br07 3.1973(11) 3_655 ?
Pb02 Br07 3.1973(11) . ?
Pb03 Br0A 2.9559(13) 3_656 ?
Pb03 Br0A 2.9559(13) . ?
Pb03 Br09 2.9738(11) 3_656 ?
Pb03 Br09 2.9738(11) . ?
Pb03 Br06 3.1448(11) 4_665 ?
Pb03 Br06 3.1448(11) 2_466 ?
Br06 Pb03 3.1448(11) 2_566 ?
Br07 Pb01 2.9426(11) 8_566 ?
Br09 Pb01 3.0986(11) 7_566 ?
N00D C8 1.447(14) . ?
N00D H00A 0.8900 . ?
N00D H00B 0.8900 . ?
N00D H00C 0.8900 . ?
N00F C6 1.516(13) . ?
N00F C00J 1.515(13) . ?
N00F H00D 0.9000 . ?
N00F H00E 0.9000 . ?
C00J C8 1.497(14) . ?
C00J C1 1.508(14) . ?
C00J H00J 0.9800 . ?
C00K C2 1.460(15) . ?
C00K C1 1.537(15) . ?
C00K H00F 0.9700 . ?
C00K H00G 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C6 1.480(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 C10 1.473(17) . ?
C4 N0AA 1.488(15) . ?
C4 C11 1.494(17) . ?
C4 H4 0.9800 . ?
N0AA C9 1.476(16) . ?
N0AA H0AA 0.9000 . ?
N0AA H0AB 0.9000 . ?
N7 C10 1.447(13) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
C9 C1AA 1.467(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C5 1.485(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C1AA C5 1.530(17) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
Br08 Pb01 Br07 92.91(4) . 8_656 ?
Br08 Pb01 Br06 88.15(3) . . ?
Br07 Pb01 Br06 88.93(3) 8_656 . ?
Br08 Pb01 Br09 84.16(3) . 7_565 ?
Br07 Pb01 Br09 93.73(3) 8_656 7_565 ?
Br06 Pb01 Br09 171.97(4) . 7_565 ?
Br08 Pb01 Br04 166.71(3) . . ?
Br07 Pb01 Br04 98.07(3) 8_656 . ?
Br06 Pb01 Br04 99.47(3) . . ?
Br09 Pb01 Br04 87.66(3) 7_565 . ?
Br08 Pb01 Br05 83.47(3) . . ?
Br07 Pb01 Br05 174.87(3) 8_656 . ?
Br06 Pb01 Br05 94.57(3) . . ?
Br09 Pb01 Br05 82.31(3) 7_565 . ?
Br04 Pb01 Br05 85.07(3) . . ?
Br05 Pb02 Br05 82.95(4) 3_655 . ?
Br05 Pb02 Br0B 88.07(4) 3_655 3_655 ?
Br05 Pb02 Br0B 84.85(3) . 3_655 ?
Br05 Pb02 Br0B 84.85(3) 3_655 . ?
Br05 Pb02 Br0B 88.07(4) . . ?
Br0B Pb02 Br0B 170.55(5) 3_655 . ?
Br05 Pb02 Br07 164.08(3) 3_655 3_655 ?
Br05 Pb02 Br07 86.28(3) . 3_655 ?
Br0B Pb02 Br07 102.64(3) 3_655 3_655 ?
Br0B Pb02 Br07 83.10(3) . 3_655 ?
Br05 Pb02 Br07 86.28(3) 3_655 . ?
Br05 Pb02 Br07 164.08(3) . . ?
Br0B Pb02 Br07 83.10(3) 3_655 . ?
Br0B Pb02 Br07 102.64(3) . . ?
Br07 Pb02 Br07 106.48(4) 3_655 . ?
Br0A Pb03 Br0A 173.43(5) 3_656 . ?
Br0A Pb03 Br09 88.51(4) 3_656 3_656 ?
Br0A Pb03 Br09 86.52(4) . 3_656 ?
Br0A Pb03 Br09 86.52(4) 3_656 . ?
Br0A Pb03 Br09 88.51(4) . . ?
Br09 Pb03 Br09 81.81(5) 3_656 . ?
Br0A Pb03 Br06 93.78(3) 3_656 4_665 ?
Br0A Pb03 Br06 90.03(3) . 4_665 ?
Br09 Pb03 Br06 166.05(3) 3_656 4_665 ?
Br09 Pb03 Br06 84.59(3) . 4_665 ?
Br0A Pb03 Br06 90.03(3) 3_656 2_466 ?
Br0A Pb03 Br06 93.78(3) . 2_466 ?
Br09 Pb03 Br06 84.59(3) 3_656 2_466 ?
Br09 Pb03 Br06 166.05(3) . 2_466 ?
Br06 Pb03 Br06 109.15(4) 4_665 2_466 ?
Pb02 Br05 Pb01 163.58(5) . . ?
Pb01 Br06 Pb03 170.44(4) . 2_566 ?
Pb01 Br07 Pb02 171.06(4) 8_566 . ?
Pb03 Br09 Pb01 171.83(4) . 7_566 ?
C8 N00D H00A 109.5 . . ?
C8 N00D H00B 109.5 . . ?
H00A N00D H00B 109.5 . . ?
C8 N00D H00C 109.5 . . ?
H00A N00D H00C 109.5 . . ?
H00B N00D H00C 109.5 . . ?
C6 N00F C00J 112.0(8) . . ?
C6 N00F H00D 109.2 . . ?
C00J N00F H00D 109.2 . . ?
C6 N00F H00E 109.2 . . ?
C00J N00F H00E 109.2 . . ?
H00D N00F H00E 107.9 . . ?
C8 C00J C1 113.6(8) . . ?
C8 C00J N00F 108.2(8) . . ?
C1 C00J N00F 109.4(9) . . ?
C8 C00J H00J 108.5 . . ?
C1 C00J H00J 108.5 . . ?
N00F C00J H00J 108.5 . . ?
C2 C00K C1 112.5(9) . . ?
C2 C00K H00F 109.1 . . ?
C1 C00K H00F 109.1 . . ?
C2 C00K H00G 109.1 . . ?
C1 C00K H00G 109.1 . . ?
H00F C00K H00G 107.8 . . ?
C00J C1 C00K 111.8(8) . . ?
C00J C1 H1A 109.3 . . ?
C00K C1 H1A 109.3 . . ?
C00J C1 H1B 109.3 . . ?
C00K C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C00K C2 C6 112.1(10) . . ?
C00K C2 H2A 109.2 . . ?
C6 C2 H2A 109.2 . . ?
C00K C2 H2B 109.2 . . ?
C6 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C6 N00F 110.4(9) . . ?
C2 C6 H6A 109.6 . . ?
N00F C6 H6A 109.6 . . ?
C2 C6 H6B 109.6 . . ?
N00F C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N00D C8 C00J 114.9(8) . . ?
N00D C8 H8A 108.5 . . ?
C00J C8 H8A 108.5 . . ?
N00D C8 H8B 108.5 . . ?
C00J C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C4 N0AA 113.1(10) . . ?
C10 C4 C11 108.5(10) . . ?
N0AA C4 C11 107.6(10) . . ?
C10 C4 H4 109.2 . . ?
N0AA C4 H4 109.2 . . ?
C11 C4 H4 109.2 . . ?
C9 N0AA C4 113.7(9) . . ?
C9 N0AA H0AA 108.8 . . ?
C4 N0AA H0AA 108.8 . . ?
C9 N0AA H0AB 108.8 . . ?
C4 N0AA H0AB 108.8 . . ?
H0AA N0AA H0AB 107.7 . . ?
C10 N7 H7A 109.5 . . ?
C10 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
C10 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C1AA C9 N0AA 112.9(10) . . ?
C1AA C9 H9A 109.0 . . ?
N0AA C9 H9A 109.0 . . ?
C1AA C9 H9B 109.0 . . ?
N0AA C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N7 C10 C4 122.7(11) . . ?
N7 C10 H10A 106.7 . . ?
C4 C10 H10A 106.7 . . ?
N7 C10 H10B 106.7 . . ?
C4 C10 H10B 106.7 . . ?
H10A C10 H10B 106.6 . . ?
C5 C11 C4 112.8(10) . . ?
C5 C11 H11A 109.0 . . ?
C4 C11 H11A 109.0 . . ?
C5 C11 H11B 109.0 . . ?
C4 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C9 C1AA C5 109.1(11) . . ?
C9 C1AA H1AA 109.9 . . ?
C5 C1AA H1AA 109.9 . . ?
C9 C1AA H1AB 109.9 . . ?
C5 C1AA H1AB 109.9 . . ?
H1AA C1AA H1AB 108.3 . . ?
C11 C5 C1AA 110.5(10) . . ?
C11 C5 H5A 109.5 . . ?
C1AA C5 H5A 109.5 . . ?
C11 C5 H5B 109.5 . . ?
C1AA C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.50
_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.369
