# 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. 
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data_2P_Pb_Br_n1_2_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2424419'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2025-02-17 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br8 Pb2, 4(C14 H16 N)'
_chemical_formula_sum            'C56 H64 Br8 N4 Pb2'
_chemical_formula_weight         1846.77

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'

_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                   11.6289(6)
_cell_length_b                   11.6771(5)
_cell_length_c                   22.3900(14)
_cell_angle_alpha                97.483(2)
_cell_angle_beta                 90.784(2)
_cell_angle_gamma                90.022(2)
_cell_volume                     3014.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.7555
_cell_measurement_theta_max      28.2723

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    10.919
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0547
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            53839
_diffrn_reflns_av_unetI/netI     0.2075
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             53839
_reflns_number_gt                28364
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Crystals undergo an apparent phase transformation upon cooling 
resulting in formation of multiple domains, and deteriorating 
peak shapes. Attempts were made to process the data below the 
apparent transformation, but asymmetric peak shape and excessive 
overlap prevented meaningful analysis of the data. Crystal data 
were instead collected at -33 degree C, prior to onset of peak 
shape deterioration. 

The crystal under investigation was found to be non-merohedrally 
twinned. The orientation matrices for the two components were 
identified using the program Cell_Now, with the two components 
being related by a 180 degree rotation around the reciprocal 
c-axis. 

Integration proofed problematic due to excessive multiple overlap
of reflections, resulting in large numbers of rejected reflections.
Attempts were made to adjust integration parameters to avoid excessive
rejections (through adjustments to integration queue size, 
integration box slicing and twin overlap parameters, and omission of 
box size optimization), which led to less but still substantial numbers 
of rejected reflections. 

With no complete data set obtainable through simultaneous integration
of both twin domains, the data were instead handled as if not twinned,
with only the major domain integrated, and converted into an hklf 5
type format hkl file after integration using the "Make HKLF5 File"
routine as implemented in WinGX. The twin law matrix used was 

-1.000    0.000    0.000
 0.000   -1.000    0.000
 0.053    0.499    1.000

The Overlap R1 and R2 values used were 0.15, i.e. reflections with 
a discriminator function less or equal to overlap radius of 0.15 were 
counted overlapped, all others as single. The discriminator function 
used was the "delta function on index non-integrality". No reflections 
were omitted.

The structure was solved using direct methods with the original data 
before twin correction and was refined using the hklf 5 type file, 
resulting in a BASF value of 0.331(6).

A refinement using the incomplete data obtained through SAINT and
TWINABS gave similar refinement statistics, but with higher overall
R values (around 8-9% for R1) and with less well defined ADPs (two
atoms NPD or close to NPD).

No Rint value is obtainable for the hklf 5 type file using the WinGX
routine. The value prior to application of twinning is given instead. 

The structure is pseudo-C-centered, emulating a smaller triclinic cell 
with parameters a = 8.236, b = 8.241, c = 22.369, al = 85.24, be = 
84.18, ga = 89.74. C-centered symmetry (in C2/m) is obeyed by the lead 
and bromide atoms, but broken by the ligands. 

The structure also displays pseudo-translation along the b-axis. Exact 
translation is obeyed by the carbon atoms of the cations, by the 
lead atoms and the terminal bromide atoms, but is broken by the bridging 
bromide atoms and the ammonium ions. Ammonium ions are modulated and do 
not obey exact translation along b. Under omission of twinning apparent 
electron density is found in the positions created by translation by 0.5 
along b for the bridging bromides. This apparent electron density vanishes 
once correction for twinning is included. 

Systematic 1:1 disorder is observed for the cations, with two sets of 
each four cations (with suffixes A-D and E-H, respectively). The two sets 
are clearly distinct, with different angles with respect to the Pb-Br 
layer and thus different thicknesses of the anion-cation layer. Cations 
E-H are reaching out further and are incompatible with their counterparts 
in a neighboring layer (overlap of phenyl C atoms). For cations A-D no 
overlap would be observed, but a small gap between layers would result, 
thus indicating that cations of one type are matched with cations of the 
other type in the neighboring layer, thus enforcing an exact 1:1 ratio.

The data were investigated for presence of a possible superstructure, 
with unit cell doubling and ordering of cations, but no supercell 
reflections were found, indicating that information about cations is 
not transferred past the Pb-Br layers. 

Equivalent bond distances and angles but not torsion angles were 
restrained to be similar for all cations. Pairs of carbon atoms related 
by pseudo-translation along b were constrained to have identical ADPs. 
Ammonium N atoms with similar orientation were constrained to have 
identical ADPs. Uij components of ADPs for disordered atoms closer to 
each other than 2.0 Angstrom were restrained to be similar.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+31.6029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         53839
_refine_ls_number_parameters     863
_refine_ls_number_restraints     2448
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.3350
_refine_ls_wR_factor_gt          0.2890
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_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 0.50238(14) 0.18783(18) 0.00020(9) 0.0382(5) Uani 1 1 d . . . . .
Pb1 Pb 0.75248(7) 0.25318(5) 0.00090(4) 0.0305(2) Uani 1 1 d . . . . .
Br2 Br 0.68858(16) 0.50280(15) 0.00159(9) 0.0366(4) Uani 1 1 d . . . . .
Pb2 Pb 0.25251(7) 0.24765(5) 0.00171(4) 0.0303(2) Uani 1 1 d . . . . .
Br3 Br 0.81137(16) 0.00180(15) -0.00140(9) 0.0373(4) Uani 1 1 d . . . . .
Br5 Br 1.00258(14) 0.31234(18) 0.00028(9) 0.0389(5) Uani 1 1 d . . . . .
Br9 Br 0.7561(3) 0.2804(4) 0.13687(11) 0.0650(8) Uani 1 1 d . . . . .
Br10 Br 0.7537(2) 0.2274(4) -0.13354(11) 0.0573(7) Uani 1 1 d . . . . .
Br11 Br 0.2540(3) 0.2056(3) -0.13479(11) 0.0573(7) Uani 1 1 d . . . . .
Br12 Br 0.2553(3) 0.2886(4) 0.13560(11) 0.0652(8) Uani 1 1 d . . . . .
N1A N 0.504(3) 0.608(2) 0.1205(11) 0.049(4) Uani 0.5 1 d D U P A 1
H1A1 H 0.438388 0.648566 0.121875 0.074 Uiso 0.5 1 calc R U P A 1
H1A2 H 0.528982 0.595715 0.082287 0.074 Uiso 0.5 1 calc R U P A 1
H1A3 H 0.558016 0.648276 0.143894 0.074 Uiso 0.5 1 calc R U P A 1
C1A C 0.485(3) 0.4988(18) 0.1421(9) 0.046(5) Uani 0.5 1 d D U P A 1
H1AA H 0.555140 0.452474 0.138969 0.056 Uiso 0.5 1 calc R U P A 1
H1AB H 0.424153 0.455694 0.117961 0.056 Uiso 0.5 1 calc R U P A 1
C2A C 0.4487(19) 0.5228(17) 0.2072(8) 0.043(6) Uani 0.5 1 d D U P A 1
H2AA H 0.368182 0.547495 0.208201 0.051 Uiso 0.5 1 calc R U P A 1
H2AB H 0.452889 0.450421 0.224934 0.051 Uiso 0.5 1 calc R U P A 1
C3A C 0.5179(16) 0.6115(15) 0.2456(9) 0.037(5) Uani 0.5 1 d D U P A 1
C4A C 0.4773(17) 0.7198(17) 0.2663(13) 0.041(5) Uani 0.5 1 d D U P A 1
H4A H 0.402189 0.737933 0.254753 0.050 Uiso 0.5 1 calc R U P A 1
C5A C 0.5381(17) 0.8038(17) 0.3026(13) 0.040(5) Uani 0.5 1 d D U P A 1
H5A H 0.506661 0.877539 0.313682 0.048 Uiso 0.5 1 calc R U P A 1
C6A C 0.6479(14) 0.7762(15) 0.3226(11) 0.036(5) Uani 0.5 1 d D U P A 1
C7A C 0.6896(19) 0.6661(16) 0.3047(14) 0.038(5) Uani 0.5 1 d D U P A 1
H7A H 0.762758 0.646790 0.318665 0.045 Uiso 0.5 1 calc R U P A 1
C8A C 0.6286(18) 0.5835(16) 0.2674(13) 0.040(5) Uani 0.5 1 d D U P A 1
H8A H 0.659740 0.509587 0.256481 0.048 Uiso 0.5 1 calc R U P A 1
C9A C 0.7188(12) 0.8615(15) 0.3616(8) 0.036(6) Uani 0.5 1 d D U P A 1
C10A C 0.8339(14) 0.877(2) 0.3495(11) 0.045(7) Uani 0.5 1 d D U P A 1
H10A H 0.869520 0.827229 0.319082 0.054 Uiso 0.5 1 calc R U P A 1
C11A C 0.8981(16) 0.967(2) 0.3817(12) 0.049(7) Uani 0.5 1 d D U P A 1
H11A H 0.974461 0.979445 0.371039 0.059 Uiso 0.5 1 calc R U P A 1
C12A C 0.8497(18) 1.035(3) 0.4285(13) 0.047(7) Uani 0.5 1 d D U P A 1
H12A H 0.894124 1.091982 0.451698 0.056 Uiso 0.5 1 calc R U P A 1
C13A C 0.7334(18) 1.020(3) 0.4424(13) 0.052(7) Uani 0.5 1 d D U P A 1
H13A H 0.700248 1.067302 0.474944 0.062 Uiso 0.5 1 calc R U P A 1
C14A C 0.6680(15) 0.937(2) 0.4079(11) 0.046(7) Uani 0.5 1 d D U P A 1
H14A H 0.589130 0.930171 0.415435 0.055 Uiso 0.5 1 calc R U P A 1
N1B N 0.5846(19) 0.033(3) 0.1166(11) 0.044(3) Uani 0.5 1 d D U P B 1
H1B1 H 0.625282 0.092780 0.135971 0.066 Uiso 0.5 1 calc R U P B 1
H1B2 H 0.587642 0.035336 0.076604 0.066 Uiso 0.5 1 calc R U P B 1
H1B3 H 0.614460 -0.033666 0.125394 0.066 Uiso 0.5 1 calc R U P B 1
C1B C 0.4665(18) 0.042(3) 0.1355(8) 0.053(5) Uani 0.5 1 d D U P B 1
H1BA H 0.419233 -0.015527 0.110646 0.063 Uiso 0.5 1 calc R U P B 1
H1BB H 0.436303 0.119019 0.131162 0.063 Uiso 0.5 1 calc R U P B 1
C2B C 0.4629(19) 0.0218(19) 0.2008(9) 0.051(6) Uani 0.5 1 d D U P B 1
H2BA H 0.382355 0.022145 0.213157 0.061 Uiso 0.5 1 calc R U P B 1
H2BB H 0.493641 -0.055415 0.203934 0.061 Uiso 0.5 1 calc R U P B 1
C3B C 0.5275(17) 0.1067(15) 0.2438(10) 0.037(5) Uani 0.5 1 d D U P B 1
C4B C 0.6358(18) 0.0869(16) 0.2655(13) 0.041(5) Uani 0.5 1 d D U P B 1
H4B H 0.667468 0.013162 0.254673 0.050 Uiso 0.5 1 calc R U P B 1
C5B C 0.7018(17) 0.1666(17) 0.3018(14) 0.040(5) Uani 0.5 1 d D U P B 1
H5B H 0.776977 0.148843 0.313379 0.048 Uiso 0.5 1 calc R U P B 1
C6B C 0.6535(14) 0.2747(14) 0.3209(10) 0.036(5) Uani 0.5 1 d D U P B 1
C7B C 0.5433(16) 0.2967(17) 0.3011(13) 0.038(5) Uani 0.5 1 d D U P B 1
H7B H 0.511145 0.369708 0.313219 0.045 Uiso 0.5 1 calc R U P B 1
C8B C 0.4785(16) 0.2162(17) 0.2644(13) 0.040(5) Uani 0.5 1 d D U P B 1
H8B H 0.402997 0.233578 0.253111 0.048 Uiso 0.5 1 calc R U P B 1
C9B C 0.7194(13) 0.3657(17) 0.3588(8) 0.036(6) Uani 0.5 1 d D U P B 1
C10B C 0.8350(14) 0.384(2) 0.3487(11) 0.045(7) Uani 0.5 1 d D U P B 1
H10B H 0.872534 0.335744 0.318139 0.054 Uiso 0.5 1 calc R U P B 1
C11B C 0.8965(16) 0.473(2) 0.3829(12) 0.049(7) Uani 0.5 1 d D U P B 1
H11B H 0.973669 0.486290 0.374048 0.059 Uiso 0.5 1 calc R U P B 1
C12B C 0.8444(19) 0.539(2) 0.4292(13) 0.047(7) Uani 0.5 1 d D U P B 1
H12B H 0.884663 0.600719 0.451219 0.056 Uiso 0.5 1 calc R U P B 1
C13B C 0.7306(19) 0.515(3) 0.4444(12) 0.052(7) Uani 0.5 1 d D U P B 1
H13B H 0.697130 0.556591 0.478620 0.062 Uiso 0.5 1 calc R U P B 1
C14B C 0.6681(16) 0.431(2) 0.4085(11) 0.046(7) Uani 0.5 1 d D U P B 1
H14B H 0.590874 0.417701 0.417430 0.055 Uiso 0.5 1 calc R U P B 1
N1C N 0.0828(19) 0.526(3) 0.1178(11) 0.044(3) Uani 0.5 1 d D U P C 1
H1C1 H 0.115698 0.596544 0.124733 0.066 Uiso 0.5 1 calc R U P C 1
H1C2 H 0.085689 0.499989 0.078257 0.066 Uiso 0.5 1 calc R U P C 1
H1C3 H 0.120785 0.477230 0.138905 0.066 Uiso 0.5 1 calc R U P C 1
C1C C -0.0355(18) 0.534(3) 0.1364(8) 0.048(5) Uani 0.5 1 d D U P C 1
H1CA H -0.071724 0.457523 0.129834 0.058 Uiso 0.5 1 calc R U P C 1
H1CB H -0.078244 0.585404 0.112830 0.058 Uiso 0.5 1 calc R U P C 1
C2C C -0.0373(19) 0.581(2) 0.2026(8) 0.048(6) Uani 0.5 1 d D U P C 1
H2CA H -0.006206 0.659909 0.207449 0.058 Uiso 0.5 1 calc R U P C 1
H2CB H -0.117465 0.586047 0.215550 0.058 Uiso 0.5 1 calc R U P C 1
C3C C 0.0282(16) 0.5131(18) 0.2432(9) 0.044(5) Uani 0.5 1 d D U P C 1
C4C C 0.1376(17) 0.541(2) 0.2641(12) 0.047(5) Uani 0.5 1 d D U P C 1
H4C H 0.172950 0.605213 0.250602 0.056 Uiso 0.5 1 calc R U P C 1
C5C C 0.1997(17) 0.4823(19) 0.3033(12) 0.042(6) Uani 0.5 1 d D U P C 1
H5C H 0.273624 0.507133 0.316730 0.051 Uiso 0.5 1 calc R U P C 1
C6C C 0.1495(13) 0.3846(15) 0.3224(9) 0.037(5) Uani 0.5 1 d D U P C 1
C7C C 0.0370(15) 0.358(2) 0.3048(12) 0.041(5) Uani 0.5 1 d D U P C 1
H7C H 0.001779 0.294288 0.318974 0.049 Uiso 0.5 1 calc R U P C 1
C8C C -0.0258(15) 0.4202(19) 0.2674(11) 0.041(5) Uani 0.5 1 d D U P C 1
H8C H -0.103125 0.401537 0.258038 0.049 Uiso 0.5 1 calc R U P C 1
C9C C 0.2156(13) 0.3081(18) 0.3578(8) 0.040(6) Uani 0.5 1 d D U P C 1
C10C C 0.3317(15) 0.288(3) 0.3477(12) 0.048(7) Uani 0.5 1 d D U P C 1
H10C H 0.367868 0.320784 0.316623 0.058 Uiso 0.5 1 calc R U P C 1
C11C C 0.3960(15) 0.220(3) 0.3826(12) 0.050(7) Uani 0.5 1 d D U P C 1
H11C H 0.473893 0.205096 0.374195 0.061 Uiso 0.5 1 calc R U P C 1
C12C C 0.3455(18) 0.175(3) 0.4290(12) 0.051(7) Uani 0.5 1 d D U P C 1
H12C H 0.389431 0.132017 0.453486 0.061 Uiso 0.5 1 calc R U P C 1
C13C C 0.2279(18) 0.194(3) 0.4405(12) 0.054(7) Uani 0.5 1 d D U P C 1
H13C H 0.192590 0.160650 0.471580 0.065 Uiso 0.5 1 calc R U P C 1
C14C C 0.1644(16) 0.262(3) 0.4058(11) 0.049(7) Uani 0.5 1 d D U P C 1
H14C H 0.086583 0.276585 0.414390 0.058 Uiso 0.5 1 calc R U P C 1
N1D N 0.018(3) 0.109(3) 0.1111(10) 0.049(4) Uani 0.5 1 d D U P D 1
H1D1 H -0.024144 0.172520 0.108317 0.074 Uiso 0.5 1 calc R U P D 1
H1D2 H 0.036224 0.075464 0.073865 0.074 Uiso 0.5 1 calc R U P D 1
H1D3 H 0.082496 0.127826 0.132532 0.074 Uiso 0.5 1 calc R U P D 1
C1D C -0.048(3) 0.028(2) 0.1406(8) 0.056(6) Uani 0.5 1 d D U P D 1
H1DA H -0.010938 -0.047360 0.136102 0.067 Uiso 0.5 1 calc R U P D 1
H1DB H -0.125615 0.019388 0.122603 0.067 Uiso 0.5 1 calc R U P D 1
C2D C -0.0557(19) 0.076(2) 0.2066(8) 0.050(6) Uani 0.5 1 d D U P D 1
H2DA H -0.030070 0.156727 0.211594 0.060 Uiso 0.5 1 calc R U P D 1
H2DB H -0.136518 0.075479 0.218386 0.060 Uiso 0.5 1 calc R U P D 1
C3D C 0.0127(16) 0.0131(17) 0.2484(9) 0.044(5) Uani 0.5 1 d D U P D 1
C4D C 0.1237(17) 0.0420(19) 0.2661(12) 0.047(5) Uani 0.5 1 d D U P D 1
H4D H 0.156097 0.106896 0.251914 0.056 Uiso 0.5 1 calc R U P D 1
C5D C 0.1912(17) -0.017(2) 0.3031(13) 0.042(6) Uani 0.5 1 d D U P D 1
H5D H 0.265800 0.009273 0.314613 0.051 Uiso 0.5 1 calc R U P D 1
C6D C 0.1456(13) -0.1157(15) 0.3229(9) 0.037(5) Uani 0.5 1 d D U P D 1
C7D C 0.0349(15) -0.1490(19) 0.3047(12) 0.041(5) Uani 0.5 1 d D U P D 1
H7D H 0.003509 -0.214798 0.318482 0.049 Uiso 0.5 1 calc R U P D 1
C8D C -0.0314(17) -0.0900(19) 0.2672(12) 0.048(8) Uani 0.5 1 d D U P D 1
H8D H -0.104691 -0.117602 0.254281 0.058 Uiso 0.5 1 calc R U P D 1
C9D C 0.2156(13) -0.1883(19) 0.3588(8) 0.040(6) Uani 0.5 1 d D U P D 1
C10D C 0.3323(14) -0.204(3) 0.3486(12) 0.048(7) Uani 0.5 1 d D U P D 1
H10D H 0.367301 -0.167137 0.318563 0.058 Uiso 0.5 1 calc R U P D 1
C11D C 0.3986(15) -0.273(3) 0.3819(12) 0.050(7) Uani 0.5 1 d D U P D 1
H11D H 0.476878 -0.285181 0.373240 0.061 Uiso 0.5 1 calc R U P D 1
C12D C 0.3498(18) -0.323(3) 0.4270(13) 0.051(7) Uani 0.5 1 d D U P D 1
H12D H 0.394326 -0.369813 0.449347 0.061 Uiso 0.5 1 calc R U P D 1
C13D C 0.2329(18) -0.304(3) 0.4405(13) 0.054(7) Uani 0.5 1 d D U P D 1
H13D H 0.199997 -0.336865 0.472541 0.065 Uiso 0.5 1 calc R U P D 1
C14D C 0.1666(16) -0.238(3) 0.4063(11) 0.049(7) Uani 0.5 1 d D U P D 1
H14D H 0.088286 -0.226434 0.414951 0.058 Uiso 0.5 1 calc R U P D 1
N1E N 0.509(3) 0.457(2) 0.1198(12) 0.046(4) Uani 0.5 1 d D U P E -2
H1E1 H 0.569186 0.431919 0.139929 0.069 Uiso 0.5 1 calc R U P E -2
H1E2 H 0.525359 0.452500 0.080382 0.069 Uiso 0.5 1 calc R U P E -2
H1E3 H 0.446736 0.413552 0.124501 0.069 Uiso 0.5 1 calc R U P E -2
C1E C 0.485(3) 0.5759(18) 0.1431(8) 0.042(5) Uani 0.5 1 d D U P E -2
H1EA H 0.421105 0.605074 0.120620 0.050 Uiso 0.5 1 calc R U P E -2
H1EB H 0.552993 0.624014 0.138915 0.050 Uiso 0.5 1 calc R U P E -2
C2E C 0.4550(16) 0.580(2) 0.2088(8) 0.047(6) Uani 0.5 1 d D U P E -2
H2EA H 0.405211 0.647209 0.219817 0.056 Uiso 0.5 1 calc R U P E -2
H2EB H 0.410378 0.510966 0.213722 0.056 Uiso 0.5 1 calc R U P E -2
C3E C 0.5542(17) 0.5879(17) 0.2517(8) 0.044(5) Uani 0.5 1 d D U P E -2
C4E C 0.575(2) 0.5079(17) 0.2904(10) 0.047(6) Uani 0.5 1 d D U P E -2
H4E H 0.533645 0.438339 0.283951 0.056 Uiso 0.5 1 calc R U P E -2
C5E C 0.653(2) 0.5217(19) 0.3379(12) 0.052(7) Uani 0.5 1 d D U P E -2
H5E H 0.660803 0.464945 0.363876 0.062 Uiso 0.5 1 calc R U P E -2
C6E C 0.7195(19) 0.6224(16) 0.3464(9) 0.046(6) Uani 0.5 1 d D U P E -2
C7E C 0.703(2) 0.703(2) 0.3069(11) 0.044(5) Uani 0.5 1 d D U P E -2
H7E H 0.747595 0.771127 0.312606 0.053 Uiso 0.5 1 calc R U P E -2
C8E C 0.625(2) 0.6881(19) 0.2595(10) 0.044(5) Uani 0.5 1 d D U P E -2
H8E H 0.619166 0.743528 0.232667 0.053 Uiso 0.5 1 calc R U P E -2
C9E C 0.8039(17) 0.6442(14) 0.3966(8) 0.048(7) Uani 0.5 1 d D U P E -2
C10E C 0.805(2) 0.7485(17) 0.4341(11) 0.054(7) Uani 0.5 1 d D U P E -2
H10E H 0.760064 0.810008 0.424060 0.065 Uiso 0.5 1 calc R U P E -2
C11E C 0.873(2) 0.764(2) 0.4865(10) 0.057(8) Uani 0.5 1 d D U P E -2
H11E H 0.867188 0.832419 0.513571 0.068 Uiso 0.5 1 calc R U P E -2
C12E C 0.948(3) 0.680(2) 0.4983(12) 0.058(8) Uani 0.5 1 d D U P E -2
H12E H 0.998036 0.692783 0.531721 0.069 Uiso 0.5 1 calc R U P E -2
C13E C 0.950(3) 0.573(2) 0.4608(12) 0.058(7) Uani 0.5 1 d D U P E -2
H13E H 1.000378 0.514962 0.469355 0.070 Uiso 0.5 1 calc R U P E -2
C14E C 0.876(2) 0.5553(18) 0.4113(12) 0.056(7) Uani 0.5 1 d D U P E -2
H14E H 0.874654 0.482956 0.387262 0.067 Uiso 0.5 1 calc R U P E -2
N1F N 0.400(2) 0.027(3) 0.1083(9) 0.044(3) Uani 0.5 1 d D U P F -2
H1F1 H 0.336860 0.026497 0.131253 0.066 Uiso 0.5 1 calc R U P F -2
H1F2 H 0.407376 -0.042765 0.086073 0.066 Uiso 0.5 1 calc R U P F -2
H1F3 H 0.392230 0.081501 0.083648 0.066 Uiso 0.5 1 calc R U P F -2
C1F C 0.5001(19) 0.051(5) 0.1464(8) 0.053(5) Uani 0.5 1 d D U P F -2
H1FA H 0.538517 0.120923 0.136913 0.063 Uiso 0.5 1 calc R U P F -2
H1FB H 0.554474 -0.013467 0.139853 0.063 Uiso 0.5 1 calc R U P F -2
C2F C 0.4613(17) 0.067(3) 0.2111(7) 0.058(6) Uani 0.5 1 d D U P F -2
H2FA H 0.411091 0.135209 0.217042 0.070 Uiso 0.5 1 calc R U P F -2
H2FB H 0.415235 0.000190 0.217964 0.070 Uiso 0.5 1 calc R U P F -2
C3F C 0.5549(19) 0.0829(19) 0.2573(8) 0.044(5) Uani 0.5 1 d D U P F -2
C4F C 0.579(2) 0.0045(18) 0.2965(11) 0.047(6) Uani 0.5 1 d D U P F -2
H4F H 0.538076 -0.065809 0.290796 0.056 Uiso 0.5 1 calc R U P F -2
C5F C 0.657(2) 0.0206(18) 0.3434(12) 0.052(7) Uani 0.5 1 d D U P F -2
H5F H 0.667878 -0.035579 0.369438 0.062 Uiso 0.5 1 calc R U P F -2
C6F C 0.7214(18) 0.1231(16) 0.3511(9) 0.046(6) Uani 0.5 1 d D U P F -2
C7F C 0.701(2) 0.2035(18) 0.3119(11) 0.044(5) Uani 0.5 1 d D U P F -2
H7F H 0.741417 0.273749 0.317954 0.053 Uiso 0.5 1 calc R U P F -2
C8F C 0.623(2) 0.1850(19) 0.2643(10) 0.048(7) Uani 0.5 1 d D U P F -2
H8F H 0.615979 0.239139 0.236889 0.057 Uiso 0.5 1 calc R U P F -2
C9F C 0.8063(16) 0.1478(15) 0.4009(8) 0.048(7) Uani 0.5 1 d D U P F -2
C10F C 0.881(2) 0.0626(18) 0.4159(11) 0.054(7) Uani 0.5 1 d D U P F -2
H10F H 0.879575 -0.010371 0.392529 0.065 Uiso 0.5 1 calc R U P F -2
C11F C 0.957(2) 0.083(2) 0.4649(11) 0.057(8) Uani 0.5 1 d D U P F -2
H11F H 1.013183 0.028642 0.471225 0.068 Uiso 0.5 1 calc R U P F -2
C12F C 0.948(3) 0.183(2) 0.5034(11) 0.058(8) Uani 0.5 1 d D U P F -2
H12F H 0.994097 0.193951 0.538600 0.069 Uiso 0.5 1 calc R U P F -2
C13F C 0.871(3) 0.270(2) 0.4909(11) 0.058(7) Uani 0.5 1 d D U P F -2
H13F H 0.865051 0.338509 0.517651 0.070 Uiso 0.5 1 calc R U P F -2
C14F C 0.804(2) 0.2536(18) 0.4388(11) 0.056(7) Uani 0.5 1 d D U P F -2
H14F H 0.756804 0.313716 0.428803 0.067 Uiso 0.5 1 calc R U P F -2
N1G N -0.098(2) 0.532(3) 0.1107(9) 0.044(3) Uani 0.5 1 d D U P G -2
H1G1 H -0.081933 0.475645 0.080696 0.066 Uiso 0.5 1 calc R U P G -2
H1G2 H -0.115221 0.597429 0.095013 0.066 Uiso 0.5 1 calc R U P G -2
H1G3 H -0.157777 0.511225 0.131723 0.066 Uiso 0.5 1 calc R U P G -2
C1G C 0.0014(19) 0.553(4) 0.1501(8) 0.050(5) Uani 0.5 1 d D U P G -2
H1GA H 0.033806 0.629208 0.147266 0.059 Uiso 0.5 1 calc R U P G -2
H1GB H 0.060609 0.494597 0.138519 0.059 Uiso 0.5 1 calc R U P G -2
C2G C -0.0369(17) 0.545(3) 0.2138(7) 0.053(6) Uani 0.5 1 d D U P G -2
H2GA H -0.088583 0.610100 0.225986 0.063 Uiso 0.5 1 calc R U P G -2
H2GB H -0.081351 0.473942 0.213814 0.063 Uiso 0.5 1 calc R U P G -2
C3G C 0.0570(19) 0.5468(18) 0.2595(9) 0.047(5) Uani 0.5 1 d D U P G -2
C4G C 0.119(2) 0.4508(17) 0.2693(11) 0.047(5) Uani 0.5 1 d D U P G -2
H4G H 0.101498 0.381120 0.244811 0.056 Uiso 0.5 1 calc R U P G -2
C5G C 0.205(2) 0.4484(17) 0.3120(11) 0.042(6) Uani 0.5 1 d D U P G -2
H5G H 0.245709 0.379924 0.315723 0.051 Uiso 0.5 1 calc R U P G -2
C6G C 0.2307(17) 0.5507(14) 0.3496(8) 0.041(6) Uani 0.5 1 d D U P G -2
C7G C 0.171(2) 0.6498(15) 0.3402(11) 0.048(5) Uani 0.5 1 d D U P G -2
H7G H 0.192091 0.719886 0.363491 0.058 Uiso 0.5 1 calc R U P G -2
C8G C 0.083(2) 0.6503(17) 0.2983(11) 0.048(5) Uani 0.5 1 d D U P G -2
H8G H 0.041469 0.718181 0.295278 0.058 Uiso 0.5 1 calc R U P G -2
C9G C 0.3124(16) 0.5525(14) 0.4010(7) 0.036(6) Uani 0.5 1 d D U P G -2
C10G C 0.309(2) 0.4677(18) 0.4389(9) 0.040(6) Uani 0.5 1 d D U P G -2
H10G H 0.256210 0.406540 0.430778 0.048 Uiso 0.5 1 calc R U P G -2
C11G C 0.383(2) 0.471(2) 0.4890(10) 0.047(7) Uani 0.5 1 d D U P G -2
H11G H 0.383146 0.410246 0.512377 0.056 Uiso 0.5 1 calc R U P G -2
C12G C 0.453(3) 0.564(2) 0.5037(11) 0.051(8) Uani 0.5 1 d D U P G -2
H12G H 0.500966 0.567634 0.538101 0.062 Uiso 0.5 1 calc R U P G -2
C13G C 0.455(2) 0.654(2) 0.4677(11) 0.053(7) Uani 0.5 1 d D U P G -2
H13G H 0.502370 0.718931 0.478650 0.063 Uiso 0.5 1 calc R U P G -2
C14G C 0.387(2) 0.6468(19) 0.4162(11) 0.050(7) Uani 0.5 1 d D U P G -2
H14G H 0.390665 0.705359 0.391132 0.060 Uiso 0.5 1 calc R U P G -2
N1H N 0.007(3) -0.050(2) 0.1132(10) 0.046(4) Uani 0.5 1 d D U P H -2
H1H1 H 0.028424 -0.038034 0.075979 0.069 Uiso 0.5 1 calc R U P H -2
H1H2 H 0.062264 -0.090468 0.129778 0.069 Uiso 0.5 1 calc R U P H -2
H1H3 H -0.059280 -0.089534 0.110977 0.069 Uiso 0.5 1 calc R U P H -2
C1H C -0.008(3) 0.0599(19) 0.1500(8) 0.051(5) Uani 0.5 1 d D U P H -2
H1HA H -0.067203 0.105019 0.132229 0.062 Uiso 0.5 1 calc R U P H -2
H1HB H 0.064298 0.104008 0.152570 0.062 Uiso 0.5 1 calc R U P H -2
C2H C -0.0431(16) 0.037(3) 0.2120(8) 0.057(6) Uani 0.5 1 d D U P H -2
H2HA H -0.101416 0.093366 0.226936 0.068 Uiso 0.5 1 calc R U P H -2
H2HB H -0.079106 -0.039923 0.208384 0.068 Uiso 0.5 1 calc R U P H -2
C3H C 0.0514(19) 0.0406(18) 0.2576(9) 0.047(5) Uani 0.5 1 d D U P H -2
C4H C 0.121(2) -0.0516(17) 0.2644(11) 0.047(5) Uani 0.5 1 d D U P H -2
H4H H 0.109790 -0.119804 0.237770 0.056 Uiso 0.5 1 calc R U P H -2
C5H C 0.208(2) -0.0519(18) 0.3073(11) 0.042(6) Uani 0.5 1 d D U P H -2
H5H H 0.252321 -0.118231 0.309826 0.051 Uiso 0.5 1 calc R U P H -2
C6H C 0.2267(17) 0.0494(14) 0.3470(8) 0.041(6) Uani 0.5 1 d D U P H -2
C7H C 0.162(2) 0.1459(16) 0.3392(11) 0.048(5) Uani 0.5 1 d D U P H -2
H7H H 0.176089 0.214769 0.364993 0.058 Uiso 0.5 1 calc R U P H -2
C8H C 0.077(2) 0.1456(17) 0.2953(11) 0.053(8) Uani 0.5 1 d D U P H -2
H8H H 0.037385 0.213723 0.290322 0.063 Uiso 0.5 1 calc R U P H -2
C9H C 0.3091(15) 0.0527(14) 0.3982(7) 0.036(6) Uani 0.5 1 d D U P H -2
C10H C 0.306(2) -0.0306(18) 0.4370(9) 0.040(6) Uani 0.5 1 d D U P H -2
H10H H 0.252547 -0.091590 0.429619 0.048 Uiso 0.5 1 calc R U P H -2
C11H C 0.380(2) -0.026(2) 0.4868(10) 0.047(7) Uani 0.5 1 d D U P H -2
H11H H 0.381713 -0.086534 0.510408 0.056 Uiso 0.5 1 calc R U P H -2
C12H C 0.450(3) 0.068(2) 0.5010(11) 0.051(8) Uani 0.5 1 d D U P H -2
H12H H 0.499041 0.071698 0.534868 0.062 Uiso 0.5 1 calc R U P H -2
C13H C 0.449(2) 0.158(2) 0.4653(11) 0.053(7) Uani 0.5 1 d D U P H -2
H13H H 0.493111 0.224963 0.476662 0.063 Uiso 0.5 1 calc R U P H -2
C14H C 0.381(2) 0.1489(19) 0.4134(10) 0.050(7) Uani 0.5 1 d D U P H -2
H14H H 0.383848 0.207183 0.388200 0.060 Uiso 0.5 1 calc R U P H -2


_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
Br1 Pb2 2.9884(19) . ?
Br1 Pb1 3.0058(19) . ?
Pb1 Br10 2.986(2) . ?
Pb1 Br5 2.9897(19) . ?
Pb1 Br2 3.0064(18) . ?
Pb1 Br3 3.0086(18) . ?
Pb1 Br9 3.019(2) . ?
Br2 Pb2 3.0037(18) 2_665 ?
Pb2 Br12 2.973(3) . ?
Pb2 Br5 3.0041(19) 1_455 ?
Pb2 Br3 3.0049(18) 2_655 ?
Pb2 Br11 3.032(2) . ?
N1A C1A 1.442(15) . ?
N1A H1A1 0.9000 . ?
N1A H1A2 0.9000 . ?
N1A H1A3 0.9000 . ?
C1A C2A 1.512(16) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C2A C3A 1.486(16) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C3A C4A 1.374(17) . ?
C3A C8A 1.424(16) . ?
C4A C5A 1.379(17) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.399(15) . ?
C5A H5A 0.9400 . ?
C6A C7A 1.385(15) . ?
C6A C9A 1.479(14) . ?
C7A C8A 1.381(16) . ?
C7A H7A 0.9400 . ?
C8A H8A 0.9400 . ?
C9A C10A 1.387(14) . ?
C9A C14A 1.405(14) . ?
C10A C11A 1.396(16) . ?
C10A H10A 0.9400 . ?
C11A C12A 1.360(17) . ?
C11A H11A 0.9400 . ?
C12A C13A 1.407(16) . ?
C12A H12A 0.9400 . ?
C13A C14A 1.385(16) . ?
C13A H13A 0.9400 . ?
C14A H14A 0.9400 . ?
N1B C1B 1.442(15) . ?
N1B H1B1 0.9000 . ?
N1B H1B2 0.9000 . ?
N1B H1B3 0.9000 . ?
C1B C2B 1.513(16) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C2B C3B 1.485(16) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C3B C4B 1.374(17) . ?
C3B C8B 1.424(16) . ?
C4B C5B 1.379(17) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.399(15) . ?
C5B H5B 0.9400 . ?
C6B C7B 1.385(15) . ?
C6B C9B 1.479(14) . ?
C7B C8B 1.381(16) . ?
C7B H7B 0.9400 . ?
C8B H8B 0.9400 . ?
C9B C10B 1.387(14) . ?
C9B C14B 1.405(15) . ?
C10B C11B 1.396(16) . ?
C10B H10B 0.9400 . ?
C11B C12B 1.360(17) . ?
C11B H11B 0.9400 . ?
C12B C13B 1.407(16) . ?
C12B H12B 0.9400 . ?
C13B C14B 1.385(16) . ?
C13B H13B 0.9400 . ?
C14B H14B 0.9400 . ?
N1C C1C 1.442(15) . ?
N1C H1C1 0.9000 . ?
N1C H1C2 0.9000 . ?
N1C H1C3 0.9000 . ?
C1C C2C 1.513(16) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C2C C3C 1.486(16) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C3C C4C 1.374(17) . ?
C3C C8C 1.424(16) . ?
C4C C5C 1.379(17) . ?
C4C H4C 0.9400 . ?
C5C C6C 1.399(15) . ?
C5C H5C 0.9400 . ?
C6C C7C 1.385(15) . ?
C6C C9C 1.479(14) . ?
C7C C8C 1.381(16) . ?
C7C H7C 0.9400 . ?
C8C H8C 0.9400 . ?
C9C C10C 1.387(14) . ?
C9C C14C 1.405(15) . ?
C10C C11C 1.396(16) . ?
C10C H10C 0.9400 . ?
C11C C12C 1.360(17) . ?
C11C H11C 0.9400 . ?
C12C C13C 1.406(16) . ?
C12C H12C 0.9400 . ?
C13C C14C 1.385(16) . ?
C13C H13C 0.9400 . ?
C14C H14C 0.9400 . ?
N1D C1D 1.442(15) . ?
N1D H1D1 0.9000 . ?
N1D H1D2 0.9000 . ?
N1D H1D3 0.9000 . ?
C1D C2D 1.513(16) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C2D C3D 1.486(16) . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C3D C4D 1.374(17) . ?
C3D C8D 1.424(16) . ?
C4D C5D 1.379(17) . ?
C4D H4D 0.9400 . ?
C5D C6D 1.399(15) . ?
C5D H5D 0.9400 . ?
C6D C7D 1.385(15) . ?
C6D C9D 1.479(14) . ?
C7D C8D 1.381(16) . ?
C7D H7D 0.9400 . ?
C8D H8D 0.9400 . ?
C9D C10D 1.387(14) . ?
C9D C14D 1.405(15) . ?
C10D C11D 1.396(16) . ?
C10D H10D 0.9400 . ?
C11D C12D 1.360(17) . ?
C11D H11D 0.9400 . ?
C12D C13D 1.406(16) . ?
C12D H12D 0.9400 . ?
C13D C14D 1.385(16) . ?
C13D H13D 0.9400 . ?
C14D H14D 0.9400 . ?
N1E C1E 1.442(15) . ?
N1E H1E1 0.9000 . ?
N1E H1E2 0.9000 . ?
N1E H1E3 0.9000 . ?
C1E C2E 1.512(16) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C2E C3E 1.486(16) . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C3E C4E 1.374(17) . ?
C3E C8E 1.424(16) . ?
C4E C5E 1.378(17) . ?
C4E H4E 0.9400 . ?
C5E C6E 1.399(15) . ?
C5E H5E 0.9400 . ?
C6E C7E 1.385(15) . ?
C6E C9E 1.479(14) . ?
C7E C8E 1.381(16) . ?
C7E H7E 0.9400 . ?
C8E H8E 0.9400 . ?
C9E C10E 1.387(14) . ?
C9E C14E 1.405(15) . ?
C10E C11E 1.396(16) . ?
C10E H10E 0.9400 . ?
C11E C12E 1.360(17) . ?
C11E H11E 0.9400 . ?
C12E C13E 1.407(16) . ?
C12E H12E 0.9400 . ?
C13E C14E 1.385(16) . ?
C13E H13E 0.9400 . ?
C14E H14E 0.9400 . ?
N1F C1F 1.442(15) . ?
N1F H1F1 0.9000 . ?
N1F H1F2 0.9000 . ?
N1F H1F3 0.9000 . ?
C1F C2F 1.513(16) . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C2F C3F 1.485(16) . ?
C2F H2FA 0.9800 . ?
C2F H2FB 0.9800 . ?
C3F C4F 1.374(17) . ?
C3F C8F 1.424(16) . ?
C4F C5F 1.379(17) . ?
C4F H4F 0.9400 . ?
C5F C6F 1.399(15) . ?
C5F H5F 0.9400 . ?
C6F C7F 1.385(15) . ?
C6F C9F 1.479(14) . ?
C7F C8F 1.381(16) . ?
C7F H7F 0.9400 . ?
C8F H8F 0.9400 . ?
C9F C10F 1.387(14) . ?
C9F C14F 1.405(15) . ?
C10F C11F 1.396(16) . ?
C10F H10F 0.9400 . ?
C11F C12F 1.360(17) . ?
C11F H11F 0.9400 . ?
C12F C13F 1.407(16) . ?
C12F H12F 0.9400 . ?
C13F C14F 1.385(16) . ?
C13F H13F 0.9400 . ?
C14F H14F 0.9400 . ?
N1G C1G 1.442(15) . ?
N1G H1G1 0.9000 . ?
N1G H1G2 0.9000 . ?
N1G H1G3 0.9000 . ?
C1G C2G 1.513(16) . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C2G C3G 1.485(16) . ?
C2G H2GA 0.9800 . ?
C2G H2GB 0.9800 . ?
C3G C4G 1.374(17) . ?
C3G C8G 1.424(16) . ?
C4G C5G 1.379(17) . ?
C4G H4G 0.9400 . ?
C5G C6G 1.399(15) . ?
C5G H5G 0.9400 . ?
C6G C7G 1.385(15) . ?
C6G C9G 1.479(14) . ?
C7G C8G 1.381(16) . ?
C7G H7G 0.9400 . ?
C8G H8G 0.9400 . ?
C9G C10G 1.387(14) . ?
C9G C14G 1.405(15) . ?
C10G C11G 1.396(16) . ?
C10G H10G 0.9400 . ?
C11G C12G 1.360(17) . ?
C11G H11G 0.9400 . ?
C12G C13G 1.406(16) . ?
C12G H12G 0.9400 . ?
C13G C14G 1.385(16) . ?
C13G H13G 0.9400 . ?
C14G H14G 0.9400 . ?
N1H C1H 1.442(15) . ?
N1H H1H1 0.9000 . ?
N1H H1H2 0.9000 . ?
N1H H1H3 0.9000 . ?
C1H C2H 1.513(16) . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C2H C3H 1.485(16) . ?
C2H H2HA 0.9800 . ?
C2H H2HB 0.9800 . ?
C3H C4H 1.374(17) . ?
C3H C8H 1.424(16) . ?
C4H C5H 1.379(17) . ?
C4H H4H 0.9400 . ?
C5H C6H 1.399(15) . ?
C5H H5H 0.9400 . ?
C6H C7H 1.385(15) . ?
C6H C9H 1.479(14) . ?
C7H C8H 1.381(16) . ?
C7H H7H 0.9400 . ?
C8H H8H 0.9400 . ?
C9H C10H 1.387(14) . ?
C9H C14H 1.405(15) . ?
C10H C11H 1.396(16) . ?
C10H H10H 0.9400 . ?
C11H C12H 1.360(17) . ?
C11H H11H 0.9400 . ?
C12H C13H 1.407(16) . ?
C12H H12H 0.9400 . ?
C13H C14H 1.385(16) . ?
C13H H13H 0.9400 . ?
C14H H14H 0.9400 . ?

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
Pb2 Br1 Pb1 151.89(8) . . ?
Br10 Pb1 Br5 88.30(7) . . ?
Br10 Pb1 Br1 91.17(7) . . ?
Br5 Pb1 Br1 178.61(7) . . ?
Br10 Pb1 Br2 88.87(9) . . ?
Br5 Pb1 Br2 90.94(6) . . ?
Br1 Pb1 Br2 90.33(6) . . ?
Br10 Pb1 Br3 90.49(9) . . ?
Br5 Pb1 Br3 90.19(6) . . ?
Br1 Pb1 Br3 88.52(6) . . ?
Br2 Pb1 Br3 178.68(6) . . ?
Br10 Pb1 Br9 178.89(8) . . ?
Br5 Pb1 Br9 90.60(8) . . ?
Br1 Pb1 Br9 89.93(7) . . ?
Br2 Pb1 Br9 91.15(10) . . ?
Br3 Pb1 Br9 89.52(10) . . ?
Pb2 Br2 Pb1 152.43(8) 2_665 . ?
Br12 Pb2 Br1 91.20(8) . . ?
Br12 Pb2 Br2 89.79(10) . 2_665 ?
Br1 Pb2 Br2 90.23(6) . 2_665 ?
Br12 Pb2 Br5 90.02(8) . 1_455 ?
Br1 Pb2 Br5 178.25(6) . 1_455 ?
Br2 Pb2 Br5 88.52(6) 2_665 1_455 ?
Br12 Pb2 Br3 91.73(10) . 2_655 ?
Br1 Pb2 Br3 90.86(6) . 2_655 ?
Br2 Pb2 Br3 178.11(6) 2_665 2_655 ?
Br5 Pb2 Br3 90.36(6) 1_455 2_655 ?
Br12 Pb2 Br11 179.04(9) . . ?
Br1 Pb2 Br11 87.85(7) . . ?
Br2 Pb2 Br11 90.05(9) 2_665 . ?
Br5 Pb2 Br11 90.93(7) 1_455 . ?
Br3 Pb2 Br11 88.44(9) 2_655 . ?
Pb2 Br3 Pb1 152.50(8) 2_655 . ?
Pb1 Br5 Pb2 151.95(8) . 1_655 ?
C1A N1A H1A1 109.5 . . ?
C1A N1A H1A2 109.5 . . ?
H1A1 N1A H1A2 109.5 . . ?
C1A N1A H1A3 109.5 . . ?
H1A1 N1A H1A3 109.5 . . ?
H1A2 N1A H1A3 109.5 . . ?
N1A C1A C2A 108.0(10) . . ?
N1A C1A H1AA 110.1 . . ?
C2A C1A H1AA 110.1 . . ?
N1A C1A H1AB 110.1 . . ?
C2A C1A H1AB 110.1 . . ?
H1AA C1A H1AB 108.4 . . ?
C3A C2A C1A 115.5(10) . . ?
C3A C2A H2AA 108.4 . . ?
C1A C2A H2AA 108.4 . . ?
C3A C2A H2AB 108.4 . . ?
C1A C2A H2AB 108.4 . . ?
H2AA C2A H2AB 107.5 . . ?
C4A C3A C8A 116.1(11) . . ?
C4A C3A C2A 123.4(12) . . ?
C8A C3A C2A 120.2(12) . . ?
C3A C4A C5A 125.2(12) . . ?
C3A C4A H4A 117.4 . . ?
C5A C4A H4A 117.4 . . ?
C4A C5A C6A 118.1(12) . . ?
C4A C5A H5A 121.0 . . ?
C6A C5A H5A 121.0 . . ?
C7A C6A C5A 118.3(10) . . ?
C7A C6A C9A 120.3(9) . . ?
C5A C6A C9A 121.4(9) . . ?
C8A C7A C6A 123.0(11) . . ?
C8A C7A H7A 118.5 . . ?
C6A C7A H7A 118.5 . . ?
C7A C8A C3A 119.2(11) . . ?
C7A C8A H8A 120.4 . . ?
C3A C8A H8A 120.4 . . ?
C10A C9A C14A 118.3(10) . . ?
C10A C9A C6A 120.9(9) . . ?
C14A C9A C6A 120.5(8) . . ?
C9A C10A C11A 121.3(11) . . ?
C9A C10A H10A 119.3 . . ?
C11A C10A H10A 119.3 . . ?
C12A C11A C10A 119.8(11) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C11A C12A C13A 120.3(12) . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A H12A 119.9 . . ?
C14A C13A C12A 119.7(12) . . ?
C14A C13A H13A 120.2 . . ?
C12A C13A H13A 120.2 . . ?
C13A C14A C9A 120.4(11) . . ?
C13A C14A H14A 119.8 . . ?
C9A C14A H14A 119.8 . . ?
C1B N1B H1B1 109.5 . . ?
C1B N1B H1B2 109.5 . . ?
H1B1 N1B H1B2 109.5 . . ?
C1B N1B H1B3 109.5 . . ?
H1B1 N1B H1B3 109.5 . . ?
H1B2 N1B H1B3 109.5 . . ?
N1B C1B C2B 108.0(10) . . ?
N1B C1B H1BA 110.1 . . ?
C2B C1B H1BA 110.1 . . ?
N1B C1B H1BB 110.1 . . ?
C2B C1B H1BB 110.1 . . ?
H1BA C1B H1BB 108.4 . . ?
C3B C2B C1B 115.5(10) . . ?
C3B C2B H2BA 108.4 . . ?
C1B C2B H2BA 108.4 . . ?
C3B C2B H2BB 108.4 . . ?
C1B C2B H2BB 108.4 . . ?
H2BA C2B H2BB 107.5 . . ?
C4B C3B C8B 116.1(11) . . ?
C4B C3B C2B 123.5(12) . . ?
C8B C3B C2B 120.3(12) . . ?
C3B C4B C5B 125.2(12) . . ?
C3B C4B H4B 117.4 . . ?
C5B C4B H4B 117.4 . . ?
C4B C5B C6B 118.1(12) . . ?
C4B C5B H5B 121.0 . . ?
C6B C5B H5B 121.0 . . ?
C7B C6B C5B 118.2(10) . . ?
C7B C6B C9B 120.3(9) . . ?
C5B C6B C9B 121.4(9) . . ?
C8B C7B C6B 123.0(11) . . ?
C8B C7B H7B 118.5 . . ?
C6B C7B H7B 118.5 . . ?
C7B C8B C3B 119.2(11) . . ?
C7B C8B H8B 120.4 . . ?
C3B C8B H8B 120.4 . . ?
C10B C9B C14B 118.3(10) . . ?
C10B C9B C6B 121.0(8) . . ?
C14B C9B C6B 120.6(8) . . ?
C9B C10B C11B 121.2(11) . . ?
C9B C10B H10B 119.4 . . ?
C11B C10B H10B 119.4 . . ?
C12B C11B C10B 119.7(11) . . ?
C12B C11B H11B 120.1 . . ?
C10B C11B H11B 120.1 . . ?
C11B C12B C13B 120.3(12) . . ?
C11B C12B H12B 119.9 . . ?
C13B C12B H12B 119.9 . . ?
C14B C13B C12B 119.6(12) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C13B C14B C9B 120.4(11) . . ?
C13B C14B H14B 119.8 . . ?
C9B C14B H14B 119.8 . . ?
C1C N1C H1C1 109.5 . . ?
C1C N1C H1C2 109.5 . . ?
H1C1 N1C H1C2 109.5 . . ?
C1C N1C H1C3 109.5 . . ?
H1C1 N1C H1C3 109.5 . . ?
H1C2 N1C H1C3 109.5 . . ?
N1C C1C C2C 108.0(10) . . ?
N1C C1C H1CA 110.1 . . ?
C2C C1C H1CA 110.1 . . ?
N1C C1C H1CB 110.1 . . ?
C2C C1C H1CB 110.1 . . ?
H1CA C1C H1CB 108.4 . . ?
C3C C2C C1C 115.5(10) . . ?
C3C C2C H2CA 108.4 . . ?
C1C C2C H2CA 108.4 . . ?
C3C C2C H2CB 108.4 . . ?
C1C C2C H2CB 108.4 . . ?
H2CA C2C H2CB 107.5 . . ?
C4C C3C C8C 116.1(11) . . ?
C4C C3C C2C 123.4(12) . . ?
C8C C3C C2C 120.2(12) . . ?
C3C C4C C5C 125.2(12) . . ?
C3C C4C H4C 117.4 . . ?
C5C C4C H4C 117.4 . . ?
C4C C5C C6C 118.1(12) . . ?
C4C C5C H5C 121.0 . . ?
C6C C5C H5C 121.0 . . ?
C7C C6C C5C 118.2(10) . . ?
C7C C6C C9C 120.3(9) . . ?
C5C C6C C9C 121.4(9) . . ?
C8C C7C C6C 123.0(11) . . ?
C8C C7C H7C 118.5 . . ?
C6C C7C H7C 118.5 . . ?
C7C C8C C3C 119.2(12) . . ?
C7C C8C H8C 120.4 . . ?
C3C C8C H8C 120.4 . . ?
C10C C9C C14C 118.3(10) . . ?
C10C C9C C6C 121.0(8) . . ?
C14C C9C C6C 120.5(8) . . ?
C9C C10C C11C 121.3(11) . . ?
C9C C10C H10C 119.3 . . ?
C11C C10C H10C 119.3 . . ?
C12C C11C C10C 119.8(11) . . ?
C12C C11C H11C 120.1 . . ?
C10C C11C H11C 120.1 . . ?
C11C C12C C13C 120.3(12) . . ?
C11C C12C H12C 119.8 . . ?
C13C C12C H12C 119.8 . . ?
C14C C13C C12C 119.7(12) . . ?
C14C C13C H13C 120.2 . . ?
C12C C13C H13C 120.2 . . ?
C13C C14C C9C 120.4(11) . . ?
C13C C14C H14C 119.8 . . ?
C9C C14C H14C 119.8 . . ?
C1D N1D H1D1 109.5 . . ?
C1D N1D H1D2 109.5 . . ?
H1D1 N1D H1D2 109.5 . . ?
C1D N1D H1D3 109.5 . . ?
H1D1 N1D H1D3 109.5 . . ?
H1D2 N1D H1D3 109.5 . . ?
N1D C1D C2D 107.9(10) . . ?
N1D C1D H1DA 110.1 . . ?
C2D C1D H1DA 110.1 . . ?
N1D C1D H1DB 110.1 . . ?
C2D C1D H1DB 110.1 . . ?
H1DA C1D H1DB 108.4 . . ?
C3D C2D C1D 115.4(10) . . ?
C3D C2D H2DA 108.4 . . ?
C1D C2D H2DA 108.4 . . ?
C3D C2D H2DB 108.4 . . ?
C1D C2D H2DB 108.4 . . ?
H2DA C2D H2DB 107.5 . . ?
C4D C3D C8D 116.1(10) . . ?
C4D C3D C2D 123.5(12) . . ?
C8D C3D C2D 120.1(12) . . ?
C3D C4D C5D 125.2(12) . . ?
C3D C4D H4D 117.4 . . ?
C5D C4D H4D 117.4 . . ?
C4D C5D C6D 118.1(12) . . ?
C4D C5D H5D 120.9 . . ?
C6D C5D H5D 120.9 . . ?
C7D C6D C5D 118.2(10) . . ?
C7D C6D C9D 120.2(9) . . ?
C5D C6D C9D 121.4(9) . . ?
C8D C7D C6D 123.0(11) . . ?
C8D C7D H7D 118.5 . . ?
C6D C7D H7D 118.5 . . ?
C7D C8D C3D 119.2(12) . . ?
C7D C8D H8D 120.4 . . ?
C3D C8D H8D 120.4 . . ?
C10D C9D C14D 118.3(10) . . ?
C10D C9D C6D 121.0(8) . . ?
C14D C9D C6D 120.6(8) . . ?
C9D C10D C11D 121.3(11) . . ?
C9D C10D H10D 119.4 . . ?
C11D C10D H10D 119.4 . . ?
C12D C11D C10D 119.8(11) . . ?
C12D C11D H11D 120.1 . . ?
C10D C11D H11D 120.1 . . ?
C11D C12D C13D 120.4(12) . . ?
C11D C12D H12D 119.8 . . ?
C13D C12D H12D 119.8 . . ?
C14D C13D C12D 119.7(12) . . ?
C14D C13D H13D 120.2 . . ?
C12D C13D H13D 120.2 . . ?
C13D C14D C9D 120.4(11) . . ?
C13D C14D H14D 119.8 . . ?
C9D C14D H14D 119.8 . . ?
C1E N1E H1E1 109.5 . . ?
C1E N1E H1E2 109.5 . . ?
H1E1 N1E H1E2 109.5 . . ?
C1E N1E H1E3 109.5 . . ?
H1E1 N1E H1E3 109.5 . . ?
H1E2 N1E H1E3 109.5 . . ?
N1E C1E C2E 108.0(10) . . ?
N1E C1E H1EA 110.1 . . ?
C2E C1E H1EA 110.1 . . ?
N1E C1E H1EB 110.1 . . ?
C2E C1E H1EB 110.1 . . ?
H1EA C1E H1EB 108.4 . . ?
C3E C2E C1E 115.5(10) . . ?
C3E C2E H2EA 108.4 . . ?
C1E C2E H2EA 108.4 . . ?
C3E C2E H2EB 108.4 . . ?
C1E C2E H2EB 108.4 . . ?
H2EA C2E H2EB 107.5 . . ?
C4E C3E C8E 116.1(10) . . ?
C4E C3E C2E 123.4(12) . . ?
C8E C3E C2E 120.2(12) . . ?
C3E C4E C5E 125.2(12) . . ?
C3E C4E H4E 117.4 . . ?
C5E C4E H4E 117.4 . . ?
C4E C5E C6E 118.1(12) . . ?
C4E C5E H5E 121.0 . . ?
C6E C5E H5E 121.0 . . ?
C7E C6E C5E 118.3(10) . . ?
C7E C6E C9E 120.3(9) . . ?
C5E C6E C9E 121.4(9) . . ?
C8E C7E C6E 123.0(11) . . ?
C8E C7E H7E 118.5 . . ?
C6E C7E H7E 118.5 . . ?
C7E C8E C3E 119.2(11) . . ?
C7E C8E H8E 120.4 . . ?
C3E C8E H8E 120.4 . . ?
C10E C9E C14E 118.3(10) . . ?
C10E C9E C6E 120.9(9) . . ?
C14E C9E C6E 120.5(8) . . ?
C9E C10E C11E 121.3(11) . . ?
C9E C10E H10E 119.4 . . ?
C11E C10E H10E 119.4 . . ?
C12E C11E C10E 119.7(11) . . ?
C12E C11E H11E 120.1 . . ?
C10E C11E H11E 120.1 . . ?
C11E C12E C13E 120.3(12) . . ?
C11E C12E H12E 119.9 . . ?
C13E C12E H12E 119.9 . . ?
C14E C13E C12E 119.7(12) . . ?
C14E C13E H13E 120.2 . . ?
C12E C13E H13E 120.2 . . ?
C13E C14E C9E 120.4(11) . . ?
C13E C14E H14E 119.8 . . ?
C9E C14E H14E 119.8 . . ?
C1F N1F H1F1 109.5 . . ?
C1F N1F H1F2 109.5 . . ?
H1F1 N1F H1F2 109.5 . . ?
C1F N1F H1F3 109.5 . . ?
H1F1 N1F H1F3 109.5 . . ?
H1F2 N1F H1F3 109.5 . . ?
N1F C1F C2F 108.0(10) . . ?
N1F C1F H1FA 110.1 . . ?
C2F C1F H1FA 110.1 . . ?
N1F C1F H1FB 110.1 . . ?
C2F C1F H1FB 110.1 . . ?
H1FA C1F H1FB 108.4 . . ?
C3F C2F C1F 115.5(10) . . ?
C3F C2F H2FA 108.4 . . ?
C1F C2F H2FA 108.4 . . ?
C3F C2F H2FB 108.4 . . ?
C1F C2F H2FB 108.4 . . ?
H2FA C2F H2FB 107.5 . . ?
C4F C3F C8F 116.1(11) . . ?
C4F C3F C2F 123.5(12) . . ?
C8F C3F C2F 120.3(12) . . ?
C3F C4F C5F 125.2(12) . . ?
C3F C4F H4F 117.4 . . ?
C5F C4F H4F 117.4 . . ?
C4F C5F C6F 118.1(12) . . ?
C4F C5F H5F 121.0 . . ?
C6F C5F H5F 121.0 . . ?
C7F C6F C5F 118.3(10) . . ?
C7F C6F C9F 120.3(9) . . ?
C5F C6F C9F 121.4(9) . . ?
C8F C7F C6F 123.0(11) . . ?
C8F C7F H7F 118.5 . . ?
C6F C7F H7F 118.5 . . ?
C7F C8F C3F 119.2(12) . . ?
C7F C8F H8F 120.4 . . ?
C3F C8F H8F 120.4 . . ?
C10F C9F C14F 118.2(10) . . ?
C10F C9F C6F 120.9(8) . . ?
C14F C9F C6F 120.5(8) . . ?
C9F C10F C11F 121.2(11) . . ?
C9F C10F H10F 119.4 . . ?
C11F C10F H10F 119.4 . . ?
C12F C11F C10F 119.7(11) . . ?
C12F C11F H11F 120.2 . . ?
C10F C11F H11F 120.2 . . ?
C11F C12F C13F 120.2(12) . . ?
C11F C12F H12F 119.9 . . ?
C13F C12F H12F 119.9 . . ?
C14F C13F C12F 119.7(12) . . ?
C14F C13F H13F 120.2 . . ?
C12F C13F H13F 120.2 . . ?
C13F C14F C9F 120.4(11) . . ?
C13F C14F H14F 119.8 . . ?
C9F C14F H14F 119.8 . . ?
C1G N1G H1G1 109.5 . . ?
C1G N1G H1G2 109.5 . . ?
H1G1 N1G H1G2 109.5 . . ?
C1G N1G H1G3 109.5 . . ?
H1G1 N1G H1G3 109.5 . . ?
H1G2 N1G H1G3 109.5 . . ?
N1G C1G C2G 108.0(10) . . ?
N1G C1G H1GA 110.1 . . ?
C2G C1G H1GA 110.1 . . ?
N1G C1G H1GB 110.1 . . ?
C2G C1G H1GB 110.1 . . ?
H1GA C1G H1GB 108.4 . . ?
C3G C2G C1G 115.5(10) . . ?
C3G C2G H2GA 108.4 . . ?
C1G C2G H2GA 108.4 . . ?
C3G C2G H2GB 108.4 . . ?
C1G C2G H2GB 108.4 . . ?
H2GA C2G H2GB 107.5 . . ?
C4G C3G C8G 116.2(10) . . ?
C4G C3G C2G 123.5(12) . . ?
C8G C3G C2G 120.2(12) . . ?
C3G C4G C5G 125.2(12) . . ?
C3G C4G H4G 117.4 . . ?
C5G C4G H4G 117.4 . . ?
C4G C5G C6G 118.1(12) . . ?
C4G C5G H5G 121.0 . . ?
C6G C5G H5G 121.0 . . ?
C7G C6G C5G 118.2(10) . . ?
C7G C6G C9G 120.2(9) . . ?
C5G C6G C9G 121.4(9) . . ?
C8G C7G C6G 123.0(12) . . ?
C8G C7G H7G 118.5 . . ?
C6G C7G H7G 118.5 . . ?
C7G C8G C3G 119.2(12) . . ?
C7G C8G H8G 120.4 . . ?
C3G C8G H8G 120.4 . . ?
C10G C9G C14G 118.3(10) . . ?
C10G C9G C6G 120.9(9) . . ?
C14G C9G C6G 120.5(8) . . ?
C9G C10G C11G 121.3(11) . . ?
C9G C10G H10G 119.4 . . ?
C11G C10G H10G 119.4 . . ?
C12G C11G C10G 119.8(11) . . ?
C12G C11G H11G 120.1 . . ?
C10G C11G H11G 120.1 . . ?
C11G C12G C13G 120.3(12) . . ?
C11G C12G H12G 119.8 . . ?
C13G C12G H12G 119.8 . . ?
C14G C13G C12G 119.7(12) . . ?
C14G C13G H13G 120.2 . . ?
C12G C13G H13G 120.2 . . ?
C13G C14G C9G 120.4(11) . . ?
C13G C14G H14G 119.8 . . ?
C9G C14G H14G 119.8 . . ?
C1H N1H H1H1 109.5 . . ?
C1H N1H H1H2 109.5 . . ?
H1H1 N1H H1H2 109.5 . . ?
C1H N1H H1H3 109.5 . . ?
H1H1 N1H H1H3 109.5 . . ?
H1H2 N1H H1H3 109.5 . . ?
N1H C1H C2H 107.9(10) . . ?
N1H C1H H1HA 110.1 . . ?
C2H C1H H1HA 110.1 . . ?
N1H C1H H1HB 110.1 . . ?
C2H C1H H1HB 110.1 . . ?
H1HA C1H H1HB 108.4 . . ?
C3H C2H C1H 115.5(10) . . ?
C3H C2H H2HA 108.4 . . ?
C1H C2H H2HA 108.4 . . ?
C3H C2H H2HB 108.4 . . ?
C1H C2H H2HB 108.4 . . ?
H2HA C2H H2HB 107.5 . . ?
C4H C3H C8H 116.1(11) . . ?
C4H C3H C2H 123.6(12) . . ?
C8H C3H C2H 120.2(12) . . ?
C3H C4H C5H 125.1(12) . . ?
C3H C4H H4H 117.4 . . ?
C5H C4H H4H 117.4 . . ?
C4H C5H C6H 118.1(12) . . ?
C4H C5H H5H 121.0 . . ?
C6H C5H H5H 121.0 . . ?
C7H C6H C5H 118.2(10) . . ?
C7H C6H C9H 120.2(9) . . ?
C5H C6H C9H 121.4(9) . . ?
C8H C7H C6H 123.0(11) . . ?
C8H C7H H7H 118.5 . . ?
C6H C7H H7H 118.5 . . ?
C7H C8H C3H 119.2(12) . . ?
C7H C8H H8H 120.4 . . ?
C3H C8H H8H 120.4 . . ?
C10H C9H C14H 118.2(10) . . ?
C10H C9H C6H 120.8(9) . . ?
C14H C9H C6H 120.4(8) . . ?
C9H C10H C11H 121.3(11) . . ?
C9H C10H H10H 119.4 . . ?
C11H C10H H10H 119.4 . . ?
C12H C11H C10H 119.7(11) . . ?
C12H C11H H11H 120.1 . . ?
C10H C11H H11H 120.1 . . ?
C11H C12H C13H 120.3(12) . . ?
C11H C12H H12H 119.9 . . ?
C13H C12H H12H 119.9 . . ?
C14H C13H C12H 119.7(12) . . ?
C14H C13H H13H 120.2 . . ?
C12H C13H H13H 120.2 . . ?
C13H C14H C9H 120.4(11) . . ?
C13H C14H H14H 119.8 . . ?
C9H C14H H14H 119.8 . . ?

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
N1A C1A C2A C3A -45(3) . . . . ?
C1A C2A C3A C4A 108(3) . . . . ?
C1A C2A C3A C8A -77(3) . . . . ?
C8A C3A C4A C5A 4(4) . . . . ?
C2A C3A C4A C5A 179(3) . . . . ?
C3A C4A C5A C6A -3(5) . . . . ?
C4A C5A C6A C7A 0(5) . . . . ?
C4A C5A C6A C9A 180(3) . . . . ?
C5A C6A C7A C8A 1(5) . . . . ?
C9A C6A C7A C8A -179(3) . . . . ?
C6A C7A C8A C3A 0(5) . . . . ?
C4A C3A C8A C7A -3(4) . . . . ?
C2A C3A C8A C7A -178(3) . . . . ?
C7A C6A C9A C10A 46(3) . . . . ?
C5A C6A C9A C10A -134(3) . . . . ?
C7A C6A C9A C14A -141(3) . . . . ?
C5A C6A C9A C14A 39(3) . . . . ?
C14A C9A C10A C11A -1(4) . . . . ?
C6A C9A C10A C11A 173(3) . . . . ?
C9A C10A C11A C12A 4(5) . . . . ?
C10A C11A C12A C13A -4(5) . . . . ?
C11A C12A C13A C14A 0(6) . . . . ?
C12A C13A C14A C9A 4(5) . . . . ?
C10A C9A C14A C13A -3(4) . . . . ?
C6A C9A C14A C13A -177(3) . . . . ?
N1B C1B C2B C3B 62(3) . . . . ?
C1B C2B C3B C4B -99(3) . . . . ?
C1B C2B C3B C8B 80(3) . . . . ?
C8B C3B C4B C5B -4(4) . . . . ?
C2B C3B C4B C5B 175(3) . . . . ?
C3B C4B C5B C6B 3(5) . . . . ?
C4B C5B C6B C7B -2(5) . . . . ?
C4B C5B C6B C9B -179(2) . . . . ?
C5B C6B C7B C8B 1(5) . . . . ?
C9B C6B C7B C8B 178(3) . . . . ?
C6B C7B C8B C3B -2(5) . . . . ?
C4B C3B C8B C7B 4(4) . . . . ?
C2B C3B C8B C7B -176(3) . . . . ?
C7B C6B C9B C10B -137(3) . . . . ?
C5B C6B C9B C10B 40(3) . . . . ?
C7B C6B C9B C14B 47(3) . . . . ?
C5B C6B C9B C14B -136(3) . . . . ?
C14B C9B C10B C11B -6(4) . . . . ?
C6B C9B C10B C11B 178(3) . . . . ?
C9B C10B C11B C12B 3(5) . . . . ?
C10B C11B C12B C13B 3(5) . . . . ?
C11B C12B C13B C14B -6(5) . . . . ?
C12B C13B C14B C9B 3(5) . . . . ?
C10B C9B C14B C13B 3(4) . . . . ?
C6B C9B C14B C13B 179(3) . . . . ?
N1C C1C C2C C3C -58(3) . . . . ?
C1C C2C C3C C4C 99(2) . . . . ?
C1C C2C C3C C8C -88(3) . . . . ?
C8C C3C C4C C5C 4(4) . . . . ?
C2C C3C C4C C5C 178(3) . . . . ?
C3C C4C C5C C6C 2(4) . . . . ?
C4C C5C C6C C7C -5(4) . . . . ?
C4C C5C C6C C9C 172(2) . . . . ?
C5C C6C C7C C8C 3(4) . . . . ?
C9C C6C C7C C8C -174(2) . . . . ?
C6C C7C C8C C3C 3(4) . . . . ?
C4C C3C C8C C7C -6(3) . . . . ?
C2C C3C C8C C7C 180(2) . . . . ?
C7C C6C C9C C10C 142(3) . . . . ?
C5C C6C C9C C10C -35(3) . . . . ?
C7C C6C C9C C14C -43(3) . . . . ?
C5C C6C C9C C14C 140(3) . . . . ?
C14C C9C C10C C11C 2(4) . . . . ?
C6C C9C C10C C11C 177(3) . . . . ?
C9C C10C C11C C12C -2(5) . . . . ?
C10C C11C C12C C13C 2(5) . . . . ?
C11C C12C C13C C14C -2(6) . . . . ?
C12C C13C C14C C9C 2(5) . . . . ?
C10C C9C C14C C13C -2(4) . . . . ?
C6C C9C C14C C13C -177(3) . . . . ?
N1D C1D C2D C3D -109(2) . . . . ?
C1D C2D C3D C4D 92(3) . . . . ?
C1D C2D C3D C8D -81(2) . . . . ?
C8D C3D C4D C5D -4(4) . . . . ?
C2D C3D C4D C5D -178(3) . . . . ?
C3D C4D C5D C6D 2(5) . . . . ?
C4D C5D C6D C7D 0(4) . . . . ?
C4D C5D C6D C9D 175(2) . . . . ?
C5D C6D C7D C8D 1(4) . . . . ?
C9D C6D C7D C8D -175(2) . . . . ?
C6D C7D C8D C3D -3(4) . . . . ?
C4D C3D C8D C7D 4(4) . . . . ?
C2D C3D C8D C7D 178(2) . . . . ?
C7D C6D C9D C10D 141(3) . . . . ?
C5D C6D C9D C10D -35(3) . . . . ?
C7D C6D C9D C14D -43(3) . . . . ?
C5D C6D C9D C14D 142(3) . . . . ?
C14D C9D C10D C11D 4(4) . . . . ?
C6D C9D C10D C11D -179(3) . . . . ?
C9D C10D C11D C12D -3(5) . . . . ?
C10D C11D C12D C13D 0(5) . . . . ?
C11D C12D C13D C14D 2(6) . . . . ?
C12D C13D C14D C9D -1(5) . . . . ?
C10D C9D C14D C13D -2(4) . . . . ?
C6D C9D C14D C13D -179(3) . . . . ?
N1E C1E C2E C3E 85(3) . . . . ?
C1E C2E C3E C4E -122(2) . . . . ?
C1E C2E C3E C8E 66(2) . . . . ?
C8E C3E C4E C5E 5(3) . . . . ?
C2E C3E C4E C5E -168(3) . . . . ?
C3E C4E C5E C6E -3(5) . . . . ?
C4E C5E C6E C7E 0(5) . . . . ?
C4E C5E C6E C9E 179(2) . . . . ?
C5E C6E C7E C8E 0(5) . . . . ?
C9E C6E C7E C8E -179(3) . . . . ?
C6E C7E C8E C3E 3(5) . . . . ?
C4E C3E C8E C7E -5(3) . . . . ?
C2E C3E C8E C7E 168(3) . . . . ?
C7E C6E C9E C10E 49(3) . . . . ?
C5E C6E C9E C10E -130(3) . . . . ?
C7E C6E C9E C14E -138(3) . . . . ?
C5E C6E C9E C14E 43(3) . . . . ?
C14E C9E C10E C11E -3(4) . . . . ?
C6E C9E C10E C11E 171(3) . . . . ?
C9E C10E C11E C12E 7(4) . . . . ?
C10E C11E C12E C13E -6(5) . . . . ?
C11E C12E C13E C14E 1(5) . . . . ?
C12E C13E C14E C9E 3(5) . . . . ?
C10E C9E C14E C13E -2(4) . . . . ?
C6E C9E C14E C13E -176(3) . . . . ?
N1F C1F C2F C3F 175(3) . . . . ?
C1F C2F C3F C4F -114(3) . . . . ?
C1F C2F C3F C8F 69(4) . . . . ?
C8F C3F C4F C5F 4(4) . . . . ?
C2F C3F C4F C5F -174(3) . . . . ?
C3F C4F C5F C6F -2(5) . . . . ?
C4F C5F C6F C7F 1(5) . . . . ?
C4F C5F C6F C9F 179(2) . . . . ?
C5F C6F C7F C8F -3(5) . . . . ?
C9F C6F C7F C8F 179(2) . . . . ?
C6F C7F C8F C3F 5(5) . . . . ?
C4F C3F C8F C7F -5(4) . . . . ?
C2F C3F C8F C7F 173(2) . . . . ?
C7F C6F C9F C10F -139(3) . . . . ?
C5F C6F C9F C10F 43(3) . . . . ?
C7F C6F C9F C14F 49(3) . . . . ?
C5F C6F C9F C14F -129(3) . . . . ?
C14F C9F C10F C11F -4(4) . . . . ?
C6F C9F C10F C11F -176(2) . . . . ?
C9F C10F C11F C12F 9(4) . . . . ?
C10F C11F C12F C13F -6(5) . . . . ?
C11F C12F C13F C14F 0(5) . . . . ?
C12F C13F C14F C9F 5(5) . . . . ?
C10F C9F C14F C13F -3(4) . . . . ?
C6F C9F C14F C13F 170(3) . . . . ?
N1G C1G C2G C3G 171(3) . . . . ?
C1G C2G C3G C4G -82(4) . . . . ?
C1G C2G C3G C8G 101(3) . . . . ?
C8G C3G C4G C5G -2(5) . . . . ?
C2G C3G C4G C5G -179(3) . . . . ?
C3G C4G C5G C6G 1(5) . . . . ?
C4G C5G C6G C7G -3(4) . . . . ?
C4G C5G C6G C9G 173(2) . . . . ?
C5G C6G C7G C8G 4(4) . . . . ?
C9G C6G C7G C8G -171(3) . . . . ?
C6G C7G C8G C3G -5(4) . . . . ?
C4G C3G C8G C7G 3(4) . . . . ?
C2G C3G C8G C7G -180(2) . . . . ?
C7G C6G C9G C10G 132(3) . . . . ?
C5G C6G C9G C10G -44(3) . . . . ?
C7G C6G C9G C14G -41(3) . . . . ?
C5G C6G C9G C14G 143(3) . . . . ?
C14G C9G C10G C11G -4(4) . . . . ?
C6G C9G C10G C11G -177(2) . . . . ?
C9G C10G C11G C12G 5(4) . . . . ?
C10G C11G C12G C13G -2(5) . . . . ?
C11G C12G C13G C14G -2(5) . . . . ?
C12G C13G C14G C9G 3(5) . . . . ?
C10G C9G C14G C13G 0(4) . . . . ?
C6G C9G C14G C13G 173(3) . . . . ?
N1H C1H C2H C3H 97(3) . . . . ?
C1H C2H C3H C4H -85(3) . . . . ?
C1H C2H C3H C8H 92(3) . . . . ?
C8H C3H C4H C5H 5(4) . . . . ?
C2H C3H C4H C5H -178(3) . . . . ?
C3H C4H C5H C6H -1(5) . . . . ?
C4H C5H C6H C7H -3(4) . . . . ?
C4H C5H C6H C9H 174(2) . . . . ?
C5H C6H C7H C8H 2(4) . . . . ?
C9H C6H C7H C8H -175(3) . . . . ?
C6H C7H C8H C3H 3(5) . . . . ?
C4H C3H C8H C7H -6(4) . . . . ?
C2H C3H C8H C7H 177(3) . . . . ?
C7H C6H C9H C10H 127(3) . . . . ?
C5H C6H C9H C10H -49(3) . . . . ?
C7H C6H C9H C14H -44(3) . . . . ?
C5H C6H C9H C14H 140(3) . . . . ?
C14H C9H C10H C11H -6(3) . . . . ?
C6H C9H C10H C11H -177(2) . . . . ?
C9H C10H C11H C12H 6(4) . . . . ?
C10H C11H C12H C13H -1(5) . . . . ?
C11H C12H C13H C14H -4(5) . . . . ?
C12H C13H C14H C9H 4(4) . . . . ?
C10H C9H C14H C13H 1(4) . . . . ?
C6H C9H C14H C13H 172(2) . . . . ?

_refine_diff_density_max         3.455
_refine_diff_density_min         -3.695
_refine_diff_density_rms         0.301



