# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1S
_database_code_depnum_ccdc_archive 'CCDC 1995234'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_1R                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: This alert is caused by a low quality of the crystal and the 
presence of a highly absorbing heavy atoms in combination with copper radiation. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br4 Pb, 2(C9 H14 N)'
_chemical_formula_sum            'C18 H28 Br4 N2 Pb'
_chemical_formula_weight         799.25

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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.69220(10)
_cell_length_b                   36.9751(7)
_cell_length_c                   5.65330(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1189.85(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      26.75

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    13.811
_shelx_estimated_absorpt_T_min   0.231
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1395
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_process_details   
;SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1443 before and 0.0608 after correction. The Ratio of minimum 
to maximum transmission is 0.5370. The λ/2 correction factor is 0.00150.
;
__exptl_absorpt_special_details  ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focussed sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8.0
_diffrn_reflns_number            17450
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2405
_reflns_number_gt                2343
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.994

_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. 
;

_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0057P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00064(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 903 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Br2(0.5) Br3(0.25) Br3'(0.25)
3.a Ternary CH refined with riding coordinates:
 C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
3.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_refine_ls_abs_structure_Flack   0.004(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2405
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0146
_refine_ls_wR_factor_ref         0.0300
_refine_ls_wR_factor_gt          0.0298
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_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
Pb1 Pb 1.000000 0.500000 0.64349(3) 0.00970(7) Uani 1 2 d S T P . .
Br1 Br 1.04040(7) 0.41963(2) 0.64013(8) 0.02348(11) Uani 1 1 d . . . . .
Br2 Br 0.84523(13) 0.48890(2) 0.14290(14) 0.01310(16) Uani 0.5 1 d . . P . .
Br3 Br 0.500000 0.500000 0.79730(17) 0.0175(2) Uani 0.5 2 d S T P . .
Br3' Br 1.500000 0.500000 0.48345(17) 0.0173(2) Uani 0.5 2 d S T P . .
N1 N 0.3818(6) 0.42587(9) 0.1435(7) 0.0282(8) Uani 1 1 d . . . . .
H1A H 0.292212 0.423082 0.011429 0.034 Uiso 1 1 calc R U . . .
H1B H 0.464286 0.446892 0.133183 0.034 Uiso 1 1 calc R U . . .
H1C H 0.287384 0.426527 0.273276 0.034 Uiso 1 1 calc R U . . .
C1 C 0.5492(7) 0.39474(10) 0.1641(8) 0.0215(9) Uani 1 1 d . . . . .
H1D H 0.670338 0.400436 0.284094 0.026 Uiso 1 1 calc R U . . .
H1E H 0.629268 0.390964 0.010650 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4202(7) 0.36008(10) 0.2351(7) 0.0194(10) Uani 1 1 d . . . . .
H2 H 0.343358 0.364843 0.391104 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2256(7) 0.35049(11) 0.0606(9) 0.0267(11) Uani 1 1 d . . . . .
H3A H 0.288884 0.350609 -0.100582 0.040 Uiso 1 1 calc R U . . .
H3B H 0.098726 0.368311 0.072822 0.040 Uiso 1 1 calc R U . . .
H3C H 0.164070 0.326385 0.097505 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5975(7) 0.32976(10) 0.2735(7) 0.0167(9) Uani 1 1 d . . . . .
C5 C 0.7352(8) 0.32897(11) 0.4755(8) 0.0230(11) Uani 1 1 d . . . . .
H5 H 0.720841 0.347907 0.588157 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8939(8) 0.30109(12) 0.5170(8) 0.0246(10) Uani 1 1 d . . . . .
H6 H 0.986333 0.301136 0.656923 0.030 Uiso 1 1 calc R U . . .
C7 C 0.9172(7) 0.27339(11) 0.3555(8) 0.0211(9) Uani 1 1 d . . . . .
H7 H 1.023512 0.254080 0.384245 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7843(6) 0.27408(11) 0.1516(9) 0.0199(9) Uani 1 1 d . . . . .
H8 H 0.800806 0.255193 0.038845 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6274(7) 0.30188(10) 0.1089(8) 0.0174(9) Uani 1 1 d . . . . .
H9 H 0.538951 0.302047 -0.033603 0.021 Uiso 1 1 calc R 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 Br3 2.9760(3) 1_655 ?
Pb1 Br3 2.9760(3) . ?
Pb1 Br1 2.9808(4) . ?
Pb1 Br1 2.9809(4) 2_765 ?
Pb1 Br2 2.9859(8) 2_766 ?
Pb1 Br2 2.9859(8) 1_556 ?
Pb1 Br3' 2.9865(3) 1_455 ?
Pb1 Br3' 2.9865(3) . ?
Pb1 Br2 2.9922(8) 2_765 ?
Pb1 Br2 2.9923(8) . ?
Br2 Br2 1.9439(14) 2_765 ?
Br3 Br3' 1.7743(13) 1_455 ?
N1 C1 1.499(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C2 1.530(5) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 C4 1.524(6) . ?
C2 C3 1.525(6) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.385(6) . ?
C4 C9 1.399(5) . ?
C5 C6 1.391(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?

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
Br3 Pb1 Br3 146.02(4) 1_655 . ?
Br3 Pb1 Br1 85.875(8) 1_655 . ?
Br3 Pb1 Br1 94.339(8) . . ?
Br3 Pb1 Br1 94.339(8) 1_655 2_765 ?
Br3 Pb1 Br1 85.875(8) . 2_765 ?
Br1 Pb1 Br1 179.270(19) . 2_765 ?
Br3 Pb1 Br2 56.05(2) 1_655 2_766 ?
Br3 Pb1 Br2 90.34(2) . 2_766 ?
Br1 Pb1 Br2 96.910(16) . 2_766 ?
Br1 Pb1 Br2 83.785(16) 2_765 2_766 ?
Br3 Pb1 Br2 90.34(2) 1_655 1_556 ?
Br3 Pb1 Br2 56.05(2) . 1_556 ?
Br1 Pb1 Br2 83.785(16) . 1_556 ?
Br1 Pb1 Br2 96.910(16) 2_765 1_556 ?
Br2 Pb1 Br2 37.99(3) 2_766 1_556 ?
Br3 Pb1 Br3' 179.35(3) 1_655 1_455 ?
Br3 Pb1 Br3' 34.62(2) . 1_455 ?
Br1 Pb1 Br3' 94.106(8) . 1_455 ?
Br1 Pb1 Br3' 85.672(8) 2_765 1_455 ?
Br2 Pb1 Br3' 124.59(2) 2_766 1_455 ?
Br2 Pb1 Br3' 90.30(2) 1_556 1_455 ?
Br3 Pb1 Br3' 34.62(2) 1_655 . ?
Br3 Pb1 Br3' 179.35(3) . . ?
Br1 Pb1 Br3' 85.672(8) . . ?
Br1 Pb1 Br3' 94.106(8) 2_765 . ?
Br2 Pb1 Br3' 90.30(2) 2_766 . ?
Br2 Pb1 Br3' 124.59(2) 1_556 . ?
Br3' Pb1 Br3' 144.73(4) 1_455 . ?
Br3 Pb1 Br2 89.70(2) 1_655 2_765 ?
Br3 Pb1 Br2 123.91(2) . 2_765 ?
Br1 Pb1 Br2 96.201(16) . 2_765 ?
Br1 Pb1 Br2 83.103(16) 2_765 2_765 ?
Br2 Pb1 Br2 142.05(3) 2_766 2_765 ?
Br2 Pb1 Br2 179.958(11) 1_556 2_765 ?
Br3' Pb1 Br2 89.66(2) 1_455 2_765 ?
Br3' Pb1 Br2 55.45(2) . 2_765 ?
Br3 Pb1 Br2 123.91(2) 1_655 . ?
Br3 Pb1 Br2 89.70(2) . . ?
Br1 Pb1 Br2 83.101(16) . . ?
Br1 Pb1 Br2 96.203(16) 2_765 . ?
Br2 Pb1 Br2 179.959(11) 2_766 . ?
Br2 Pb1 Br2 142.05(3) 1_556 . ?
Br3' Pb1 Br2 55.45(2) 1_455 . ?
Br3' Pb1 Br2 89.66(2) . . ?
Br2 Pb1 Br2 37.91(3) 2_765 . ?
Br2 Br2 Pb1 71.004(14) 2_765 1_554 ?
Br2 Br2 Pb1 71.045(14) 2_765 . ?
Pb1 Br2 Pb1 142.05(3) 1_554 . ?
Br3' Br3 Pb1 73.011(18) 1_455 1_455 ?
Br3' Br3 Pb1 73.011(18) 1_455 . ?
Pb1 Br3 Pb1 146.02(4) 1_455 . ?
Br3 Br3' Pb1 72.364(18) 1_655 . ?
Br3 Br3' Pb1 72.364(18) 1_655 1_655 ?
Pb1 Br3' Pb1 144.73(4) . 1_655 ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
N1 C1 C2 111.0(3) . . ?
N1 C1 H1D 109.4 . . ?
C2 C1 H1D 109.4 . . ?
N1 C1 H1E 109.4 . . ?
C2 C1 H1E 109.4 . . ?
H1D C1 H1E 108.0 . . ?
C4 C2 C3 113.7(3) . . ?
C4 C2 C1 109.6(3) . . ?
C3 C2 C1 111.9(3) . . ?
C4 C2 H2 107.1 . . ?
C3 C2 H2 107.1 . . ?
C1 C2 H2 107.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 117.6(4) . . ?
C5 C4 C2 120.5(4) . . ?
C9 C4 C2 121.9(4) . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br1 0.91 2.54 3.454(4) 176.4 1_454 yes
N1 H1B Br2 0.91 2.67 3.520(4) 156.2 . yes
N1 H1B Br2 0.91 2.96 3.406(3) 112.2 2_665 yes
N1 H1B Br3 0.91 2.74 3.435(3) 134.0 1_554 yes
N1 H1B Br3' 0.91 2.80 3.415(4) 126.3 1_455 yes
N1 H1C Br1 0.91 2.52 3.423(4) 172.4 1_455 yes

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_1R
_database_code_depnum_ccdc_archive 'CCDC 1995235'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-06-04 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         'Br4 Pb, 2(C9 H14 N)'
_chemical_formula_sum            'C18 H28 Br4 N2 Pb'
_chemical_formula_weight         799.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.6828(2)
_cell_length_b                   36.9869(16)
_cell_length_c                   5.6490(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1187.36(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      4.78
_cell_measurement_theta_max      71.90

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    21.726
_shelx_estimated_absorpt_T_min   0.115
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0074
_exptl_absorpt_correction_T_max  0.1040
_exptl_absorpt_process_details   'SADABS-2016/2, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec IuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            17048
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.194
_diffrn_reflns_theta_max         72.799
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2298
_reflns_number_gt                2294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.633
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.993

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5  (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+22.3076P] 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_abs_structure_details 
; 
 Flack x determined using 878 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.022(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         2298
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.001
_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
Pb1 Pb 0.500000 0.500000 0.85759(16) 0.0346(3) Uani 1 2 d S T P . .
Br1 Br 0.4595(3) 0.58034(5) 0.8605(4) 0.0477(5) Uani 1 1 d . . . . .
Br2 Br 0.6539(6) 0.51120(9) 1.3587(7) 0.0379(8) Uani 0.5 1 d . . P A .
Br3 Br 1.000000 0.500000 0.7018(8) 0.0414(11) Uani 0.5 2 d S T P A 1
Br3A Br 1.000000 0.500000 1.0175(9) 0.0427(11) Uani 0.5 2 d S T P A 2
N1 N 0.117(3) 0.5742(4) 0.358(4) 0.052(4) Uani 1 1 d . . . . .
H1A H 0.217727 0.574053 0.232781 0.077 Uiso 1 1 calc R U . . .
H1B H 0.033839 0.553192 0.360545 0.077 Uiso 1 1 calc R U . . .
H1C H 0.200443 0.576396 0.494817 0.077 Uiso 1 1 calc R U . . .
C1 C -0.096(4) 0.6700(5) 0.226(4) 0.042(4) Uani 1 1 d . . . . .
C2 C -0.235(4) 0.6709(6) 0.025(4) 0.050(5) Uani 1 1 d . . . . .
H2 H -0.221208 0.651967 -0.087555 0.060 Uiso 1 1 calc R U . . .
C3 C -0.392(4) 0.6986(6) -0.018(4) 0.048(5) Uani 1 1 d . . . . .
H3 H -0.484349 0.698304 -0.158115 0.057 Uiso 1 1 calc R U . . .
C4 C -0.417(3) 0.7268(5) 0.143(4) 0.048(4) Uani 1 1 d . . . . .
H4 H -0.522563 0.746128 0.112687 0.057 Uiso 1 1 calc R U . . .
C5 C -0.284(3) 0.7259(5) 0.348(4) 0.045(4) Uani 1 1 d . . . . .
H5 H -0.301645 0.744589 0.461510 0.053 Uiso 1 1 calc R U . . .
C6 C -0.127(3) 0.6982(5) 0.389(4) 0.044(4) Uani 1 1 d . . . . .
H6 H -0.037181 0.698173 0.530935 0.052 Uiso 1 1 calc R U . . .
C7 C 0.080(4) 0.6402(5) 0.265(4) 0.046(5) Uani 1 1 d . . . . .
H7 H 0.158791 0.635433 0.109037 0.055 Uiso 1 1 calc R U . . .
C8 C -0.049(3) 0.6055(5) 0.335(4) 0.046(5) Uani 1 1 d . . . . .
H8A H -0.131116 0.609428 0.487616 0.056 Uiso 1 1 calc R U . . .
H8AB H -0.169816 0.599863 0.213833 0.056 Uiso 1 1 calc R U . . .
C9 C 0.274(4) 0.6496(6) 0.443(5) 0.054(6) Uani 1 1 d . . . . .
H9A H 0.396285 0.630851 0.439250 0.081 Uiso 1 1 calc R U . . .
H9B H 0.206753 0.650967 0.602209 0.081 Uiso 1 1 calc R U . . .
H9C H 0.344116 0.672971 0.401201 0.081 Uiso 1 1 calc R 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 Br3 2.9745(14) . ?
Pb1 Br3 2.9745(14) 1_455 ?
Pb1 Br2 2.980(4) 2_664 ?
Pb1 Br2 2.980(4) 1_554 ?
Pb1 Br1 2.9803(18) . ?
Pb1 Br1 2.9804(18) 2_665 ?
Pb1 Br3A 2.9816(16) . ?
Pb1 Br3A 2.9816(16) 1_455 ?
Pb1 Br2 2.992(4) 2_665 ?
Pb1 Br2 2.992(4) . ?
Br2 Br2 1.935(7) 2_665 ?
N1 C8 1.50(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C2 1.38(3) . ?
C1 C6 1.40(3) . ?
C1 C7 1.51(3) . ?
C2 C3 1.38(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.53(3) . ?
C7 C9 1.53(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
Br3 Pb1 Br3 145.59(17) . 1_455 ?
Br3 Pb1 Br2 90.03(11) . 2_664 ?
Br3 Pb1 Br2 55.94(11) 1_455 2_664 ?
Br3 Pb1 Br2 55.94(11) . 1_554 ?
Br3 Pb1 Br2 90.03(11) 1_455 1_554 ?
Br2 Pb1 Br2 37.90(14) 2_664 1_554 ?
Br3 Pb1 Br1 94.32(4) . . ?
Br3 Pb1 Br1 85.87(4) 1_455 . ?
Br2 Pb1 Br1 96.96(8) 2_664 . ?
Br2 Pb1 Br1 83.64(8) 1_554 . ?
Br3 Pb1 Br1 85.87(4) . 2_665 ?
Br3 Pb1 Br1 94.32(4) 1_455 2_665 ?
Br2 Pb1 Br1 83.64(8) 2_664 2_665 ?
Br2 Pb1 Br1 96.96(8) 1_554 2_665 ?
Br1 Pb1 Br1 179.38(10) . 2_665 ?
Br2 Pb1 Br3A 124.49(12) 2_664 . ?
Br2 Pb1 Br3A 90.40(12) 1_554 . ?
Br1 Pb1 Br3A 94.12(4) . . ?
Br1 Pb1 Br3A 85.69(4) 2_665 . ?
Br3 Pb1 Br3A 179.56(14) . 1_455 ?
Br3 Pb1 Br3A 34.84(12) 1_455 1_455 ?
Br2 Pb1 Br3A 90.40(12) 2_664 1_455 ?
Br2 Pb1 Br3A 124.49(12) 1_554 1_455 ?
Br1 Pb1 Br3A 85.69(4) . 1_455 ?
Br1 Pb1 Br3A 94.12(4) 2_665 1_455 ?
Br3A Pb1 Br3A 144.72(19) . 1_455 ?
Br3 Pb1 Br2 124.00(11) . 2_665 ?
Br3 Pb1 Br2 90.04(11) 1_455 2_665 ?
Br2 Pb1 Br2 142.18(13) 2_664 2_665 ?
Br2 Pb1 Br2 179.92(5) 1_554 2_665 ?
Br1 Pb1 Br2 96.34(8) . 2_665 ?
Br1 Pb1 Br2 83.07(8) 2_665 2_665 ?
Br3 Pb1 Br2 90.04(11) . . ?
Br3 Pb1 Br2 124.00(11) 1_455 . ?
Br2 Pb1 Br2 179.92(5) 2_664 . ?
Br2 Pb1 Br2 142.18(13) 1_554 . ?
Br1 Pb1 Br2 83.07(8) . . ?
Br1 Pb1 Br2 96.34(8) 2_665 . ?
Br3A Pb1 Br2 55.58(11) . . ?
Br3A Pb1 Br2 89.53(11) 1_455 . ?
Br2 Pb1 Br2 37.75(13) 2_665 . ?
Br2 Br2 Pb1 71.05(7) 2_665 1_556 ?
Br2 Br2 Pb1 71.13(7) 2_665 . ?
Pb1 Br2 Pb1 142.18(13) 1_556 . ?
Pb1 Br3 Pb1 145.59(17) 1_655 . ?
Pb1 Br3A Pb1 144.72(19) . 1_655 ?
C8 N1 H1A 109.5 . . ?
C8 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C8 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 C1 C6 116.8(19) . . ?
C2 C1 C7 121.2(18) . . ?
C6 C1 C7 122.0(19) . . ?
C3 C2 C1 122.2(19) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.5(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.3(19) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 121(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 121(2) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C1 C7 C8 109.1(17) . . ?
C1 C7 C9 114.1(17) . . ?
C8 C7 C9 111.5(17) . . ?
C1 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
N1 C8 C7 111.4(16) . . ?
N1 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N1 C8 H8AB 109.4 . . ?
C7 C8 H8AB 109.4 . . ?
H8A C8 H8AB 108.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br1 0.91 2.52 3.426(19) 171.9 1_554 yes
N1 H1B Br2 0.91 2.66 3.516(17) 157.0 1_454 yes
N1 H1B Br2 0.91 2.97 3.417(16) 112.0 2_664 yes
N1 H1B Br3A^b 0.91 2.77 3.417(18) 129.2 1_454 yes
N1 H1C Br1 0.91 2.54 3.449(19) 175.7 . yes

_refine_diff_density_max         2.962
_refine_diff_density_min         -2.992
_refine_diff_density_rms         0.300

####################################################################### 
# 
# 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_1RS
_database_code_depnum_ccdc_archive 'CCDC 1995236'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-06-04 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         'Br4 Pb, 2(C9 H14 N)'
_chemical_formula_sum            'C18 H28 Br4 N2 Pb'
_chemical_formula_weight         799.25

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'
N N 0.0061 0.0033 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   33.3990(5)
_cell_length_b                   8.02910(10)
_cell_length_c                   36.3814(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9756.2(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9607
_cell_measurement_theta_min      2.6760
_cell_measurement_theta_max      28.8530

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_F_000             5952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4230
_exptl_crystal_size_mid          0.1422
_exptl_crystal_size_min          0.1271
_exptl_absorpt_coefficient_mu    13.475
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1539
_diffrn_reflns_number            29461
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.668
_diffrn_reflns_theta_max         29.195
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11324
_reflns_number_gt                9381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²] 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         11324
_refine_ls_number_parameters     813
_refine_ls_number_restraints     4356
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.016
_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_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 0.43592(2) 0.20677(2) 0.75730(2) 0.01036(5) Uani 1 1 d . . . . .
Pb2 Pb 0.30933(2) 0.71093(2) 0.74711(2) 0.01135(5) Uani 1 1 d . . . . .
Br1 Br 0.35897(2) 0.39309(6) 0.75188(2) 0.02072(13) Uani 1 1 d . . . . .
Br2 Br 0.38674(2) -0.09989(6) 0.76792(2) 0.02149(13) Uani 1 1 d . . . . .
Br3 Br 0.44644(2) 0.28783(6) 0.83525(2) 0.02032(13) Uani 1 1 d . . . . .
Br4 Br 0.51090(2) -0.00038(6) 0.76166(2) 0.01449(11) Uani 1 1 d . . . . .
Br5 Br 0.43989(2) 0.14745(6) 0.67463(2) 0.01533(11) Uani 1 1 d . . . . .
Br6 Br 0.33704(2) 0.73332(7) 0.66815(2) 0.02622(14) Uani 1 1 d . . . . .
Br7 Br 0.23179(2) 0.53636(6) 0.73504(2) 0.01555(11) Uani 1 1 d . . . . .
Br8 Br 0.28837(2) 0.73637(6) 0.82493(2) 0.01668(12) Uani 1 1 d . . . . .
C1 C 0.3145(6) 0.357(2) 0.9125(6) 0.0208(17) Uani 0.61(3) 1 d D U P A 1
C2 C 0.3457(5) 0.3579(19) 0.9379(4) 0.026(2) Uani 0.61(3) 1 d D U P A 1
H2 H 0.364144 0.267850 0.938488 0.031 Uiso 0.61(3) 1 calc R U P A 1
C3 C 0.3501(5) 0.4897(16) 0.9625(4) 0.027(2) Uani 0.61(3) 1 d D U P A 1
H3 H 0.372152 0.491463 0.978996 0.032 Uiso 0.61(3) 1 calc R U P A 1
C4 C 0.3227(5) 0.6165(15) 0.9630(3) 0.025(2) Uani 0.61(3) 1 d D U P A 1
H4 H 0.325302 0.704555 0.980259 0.029 Uiso 0.61(3) 1 calc R U P A 1
C5 C 0.2913(5) 0.6159(15) 0.9383(4) 0.022(2) Uani 0.61(3) 1 d D U P A 1
H5 H 0.272745 0.705418 0.938077 0.027 Uiso 0.61(3) 1 calc R U P A 1
C6 C 0.2869(5) 0.4844(18) 0.9136(4) 0.022(2) Uani 0.61(3) 1 d D U P A 1
H6 H 0.264638 0.482589 0.897377 0.026 Uiso 0.61(3) 1 calc R U P A 1
C7 C 0.3098(6) 0.216(2) 0.8844(5) 0.0201(18) Uani 0.61(3) 1 d D U P A 1
H7 H 0.280339 0.199698 0.881305 0.024 Uiso 0.61(3) 1 calc R U P A 1
C8 C 0.3253(12) 0.272(3) 0.8469(5) 0.017(2) Uani 0.61(3) 1 d D U P A 1
H8A H 0.316974 0.388032 0.842452 0.020 Uiso 0.61(3) 1 calc R U P A 1
H8B H 0.354970 0.268536 0.847149 0.020 Uiso 0.61(3) 1 calc R U P A 1
N1 N 0.3104(16) 0.165(6) 0.8165(6) 0.0166(14) Uani 0.61(3) 1 d D U P A 1
H1A H 0.313940 0.055828 0.822482 0.025 Uiso 0.61(3) 1 calc R U P A 1
H1B H 0.324282 0.188385 0.795604 0.025 Uiso 0.61(3) 1 calc R U P A 1
H1C H 0.283930 0.185232 0.812799 0.025 Uiso 0.61(3) 1 calc R U P A 1
C9 C 0.3264(6) 0.049(2) 0.8967(7) 0.028(4) Uani 0.61(3) 1 d D U P A 1
H9A H 0.317031 -0.038234 0.879950 0.041 Uiso 0.61(3) 1 calc R U P A 1
H9B H 0.317225 0.025011 0.921664 0.041 Uiso 0.61(3) 1 calc R U P A 1
H9C H 0.355759 0.052950 0.896257 0.041 Uiso 0.61(3) 1 calc R U P A 1
C1A C 0.3187(9) 0.360(4) 0.9149(10) 0.021(2) Uani 0.39(3) 1 d D U P A 2
C2A C 0.3544(7) 0.348(3) 0.9342(7) 0.026(3) Uani 0.39(3) 1 d D U P A 2
H2A H 0.372503 0.259085 0.929345 0.032 Uiso 0.39(3) 1 calc R U P A 2
C3A C 0.3633(7) 0.466(3) 0.9607(6) 0.027(3) Uani 0.39(3) 1 d D U P A 2
H3A H 0.386749 0.454649 0.975267 0.033 Uiso 0.39(3) 1 calc R U P A 2
C4A C 0.3384(7) 0.602(2) 0.9659(5) 0.024(3) Uani 0.39(3) 1 d D U P A 2
H4A H 0.345364 0.684399 0.983494 0.029 Uiso 0.39(3) 1 calc R U P A 2
C5A C 0.3037(7) 0.618(2) 0.9459(6) 0.023(3) Uani 0.39(3) 1 d D U P A 2
H5A H 0.286303 0.709735 0.949922 0.028 Uiso 0.39(3) 1 calc R U P A 2
C6A C 0.2943(7) 0.498(3) 0.9196(7) 0.022(3) Uani 0.39(3) 1 d D U P A 2
H6A H 0.270999 0.510205 0.904779 0.026 Uiso 0.39(3) 1 calc R U P A 2
C7A C 0.3063(9) 0.227(3) 0.8867(8) 0.020(2) Uani 0.39(3) 1 d D U P A 2
H7A H 0.276616 0.234820 0.883240 0.024 Uiso 0.39(3) 1 calc R U P A 2
C8A C 0.3261(18) 0.266(5) 0.8500(9) 0.018(3) Uani 0.39(3) 1 d D U P A 2
H8A1 H 0.321919 0.385375 0.844222 0.022 Uiso 0.39(3) 1 calc R U P A 2
H8A2 H 0.355295 0.247194 0.852241 0.022 Uiso 0.39(3) 1 calc R U P A 2
N1A N 0.310(3) 0.164(9) 0.8193(10) 0.0166(14) Uani 0.39(3) 1 d D U P A 2
H1D H 0.322185 0.061533 0.819627 0.025 Uiso 0.39(3) 1 calc R U P A 2
H1E H 0.315753 0.214810 0.797509 0.025 Uiso 0.39(3) 1 calc R U P A 2
H1F H 0.283374 0.151501 0.821791 0.025 Uiso 0.39(3) 1 calc R U P A 2
C9A C 0.3159(9) 0.050(3) 0.8998(11) 0.023(5) Uani 0.39(3) 1 d D U P A 2
H9A1 H 0.307867 -0.029862 0.880862 0.034 Uiso 0.39(3) 1 calc R U P A 2
H9A2 H 0.301389 0.027309 0.922579 0.034 Uiso 0.39(3) 1 calc R U P A 2
H9A3 H 0.344794 0.040608 0.904181 0.034 Uiso 0.39(3) 1 calc R U P A 2
C10 C 0.4315(4) 0.8658(13) 0.9142(3) 0.0211(18) Uani 0.547(11) 1 d D U P B 1
C11 C 0.4394(5) 1.0309(14) 0.9217(3) 0.023(2) Uani 0.547(11) 1 d D U P B 1
H11 H 0.438830 1.110184 0.902336 0.027 Uiso 0.547(11) 1 calc R U P B 1
C12 C 0.4481(5) 1.0828(16) 0.9571(3) 0.029(2) Uani 0.547(11) 1 d D U P B 1
H12 H 0.453877 1.196760 0.961611 0.035 Uiso 0.547(11) 1 calc R U P B 1
C13 C 0.4484(7) 0.9710(16) 0.9858(4) 0.034(2) Uani 0.547(11) 1 d D U P B 1
H13 H 0.454037 1.007526 1.010047 0.041 Uiso 0.547(11) 1 calc R U P B 1
C14 C 0.4404(5) 0.8046(16) 0.9788(3) 0.036(2) Uani 0.547(11) 1 d D U P B 1
H14 H 0.440823 0.725999 0.998318 0.043 Uiso 0.547(11) 1 calc R U P B 1
C15 C 0.4318(4) 0.7534(16) 0.9433(3) 0.031(2) Uani 0.547(11) 1 d D U P B 1
H15 H 0.425938 0.639400 0.938775 0.037 Uiso 0.547(11) 1 calc R U P B 1
C16 C 0.4217(3) 0.8093(12) 0.8750(2) 0.0129(17) Uani 0.547(11) 1 d D U P B 1
H16 H 0.410412 0.905881 0.861041 0.015 Uiso 0.547(11) 1 calc R U P B 1
C17 C 0.4615(4) 0.759(2) 0.8577(4) 0.014(2) Uani 0.547(11) 1 d D U P B 1
H17A H 0.479132 0.858321 0.856426 0.017 Uiso 0.547(11) 1 calc R U P B 1
H17B H 0.474772 0.675956 0.873662 0.017 Uiso 0.547(11) 1 calc R U P B 1
N2 N 0.4571(11) 0.688(4) 0.8201(5) 0.014(2) Uani 0.547(11) 1 d D U P B 1
H2B H 0.443414 0.590150 0.821358 0.021 Uiso 0.547(11) 1 calc R U P B 1
H2C H 0.481714 0.669614 0.810197 0.021 Uiso 0.547(11) 1 calc R U P B 1
H2D H 0.443338 0.760961 0.805632 0.021 Uiso 0.547(11) 1 calc R U P B 1
C18 C 0.3918(3) 0.6663(12) 0.8737(4) 0.014(2) Uani 0.547(11) 1 d D U P B 1
H18A H 0.384287 0.644268 0.848092 0.021 Uiso 0.547(11) 1 calc R U P B 1
H18B H 0.367860 0.696175 0.887794 0.021 Uiso 0.547(11) 1 calc R U P B 1
H18C H 0.403996 0.566244 0.884300 0.021 Uiso 0.547(11) 1 calc R U P B 1
C10A C 0.4363(5) 0.8241(16) 0.9179(3) 0.0215(19) Uani 0.453(11) 1 d D U P B 2
C11A C 0.4357(6) 0.9961(17) 0.9173(4) 0.023(2) Uani 0.453(11) 1 d D U P B 2
H11A H 0.431869 1.052531 0.894666 0.028 Uiso 0.453(11) 1 calc R U P B 2
C12A C 0.4408(6) 1.0871(19) 0.9492(4) 0.029(2) Uani 0.453(11) 1 d D U P B 2
H12A H 0.438762 1.205112 0.948588 0.034 Uiso 0.453(11) 1 calc R U P B 2
C13A C 0.4487(9) 1.0067(19) 0.9819(5) 0.033(2) Uani 0.453(11) 1 d D U P B 2
H13A H 0.453603 1.069353 1.003575 0.040 Uiso 0.453(11) 1 calc R U P B 2
C14A C 0.4495(6) 0.8356(19) 0.9829(4) 0.035(2) Uani 0.453(11) 1 d D U P B 2
H14A H 0.453921 0.779895 1.005632 0.043 Uiso 0.453(11) 1 calc R U P B 2
C15A C 0.4440(5) 0.7441(18) 0.9511(3) 0.029(2) Uani 0.453(11) 1 d D U P B 2
H15A H 0.445426 0.625992 0.951928 0.035 Uiso 0.453(11) 1 calc R U P B 2
C16A C 0.4314(3) 0.7252(15) 0.8820(3) 0.0152(19) Uani 0.453(11) 1 d D U P B 2
H16A H 0.438570 0.606516 0.887056 0.018 Uiso 0.453(11) 1 calc R U P B 2
C17A C 0.4606(5) 0.792(2) 0.8534(5) 0.013(2) Uani 0.453(11) 1 d D U P B 2
H17C H 0.455378 0.912030 0.849614 0.016 Uiso 0.453(11) 1 calc R U P B 2
H17D H 0.488237 0.780530 0.862971 0.016 Uiso 0.453(11) 1 calc R U P B 2
N2A N 0.4581(13) 0.705(5) 0.8172(6) 0.014(2) Uani 0.453(11) 1 d D U P B 2
H2E H 0.458756 0.593330 0.820734 0.021 Uiso 0.453(11) 1 calc R U P B 2
H2F H 0.479209 0.736425 0.802887 0.021 Uiso 0.453(11) 1 calc R U P B 2
H2G H 0.434833 0.733926 0.805792 0.021 Uiso 0.453(11) 1 calc R U P B 2
C18A C 0.3885(4) 0.7295(19) 0.8675(5) 0.023(3) Uani 0.453(11) 1 d D U P B 2
H18D H 0.382679 0.840259 0.857496 0.035 Uiso 0.453(11) 1 calc R U P B 2
H18E H 0.369870 0.705053 0.887600 0.035 Uiso 0.453(11) 1 calc R U P B 2
H18F H 0.385339 0.645888 0.848068 0.035 Uiso 0.453(11) 1 calc R U P B 2
C19 C 0.4291(3) 0.7811(10) 0.5922(3) 0.0238(16) Uani 0.709(8) 1 d D U P C 1
C20 C 0.4662(3) 0.8523(11) 0.5844(3) 0.0309(18) Uani 0.709(8) 1 d D U P C 1
H20 H 0.490124 0.802384 0.593222 0.037 Uiso 0.709(8) 1 calc R U P C 1
C21 C 0.4677(3) 0.9970(11) 0.5636(3) 0.0374(19) Uani 0.709(8) 1 d D U P C 1
H21 H 0.492893 1.046957 0.558505 0.045 Uiso 0.709(8) 1 calc R U P C 1
C22 C 0.4330(3) 1.0698(12) 0.5501(3) 0.037(2) Uani 0.709(8) 1 d D U P C 1
H22 H 0.434614 1.165491 0.534841 0.044 Uiso 0.709(8) 1 calc R U P C 1
C23 C 0.3969(3) 1.0040(12) 0.5589(3) 0.0374(19) Uani 0.709(8) 1 d D U P C 1
H23 H 0.373121 1.056706 0.550621 0.045 Uiso 0.709(8) 1 calc R U P C 1
C24 C 0.3946(3) 0.8608(11) 0.5797(3) 0.0318(18) Uani 0.709(8) 1 d D U P C 1
H24 H 0.369110 0.815844 0.585626 0.038 Uiso 0.709(8) 1 calc R U P C 1
C25 C 0.4260(2) 0.6176(7) 0.61295(18) 0.0155(14) Uani 0.709(8) 1 d D U P C 1
H25 H 0.397345 0.600839 0.619852 0.019 Uiso 0.709(8) 1 calc R U P C 1
C26 C 0.4509(2) 0.6107(12) 0.6482(2) 0.0161(17) Uani 0.709(8) 1 d D U P C 1
H26A H 0.449449 0.497440 0.658850 0.019 Uiso 0.709(8) 1 calc R U P C 1
H26B H 0.479281 0.635024 0.642423 0.019 Uiso 0.709(8) 1 calc R U P C 1
N3 N 0.4356(3) 0.7349(18) 0.6754(3) 0.019(2) Uani 0.709(8) 1 d D U P C 1
H3B H 0.408410 0.730117 0.676198 0.029 Uiso 0.709(8) 1 calc R U P C 1
H3C H 0.443437 0.838941 0.668608 0.029 Uiso 0.709(8) 1 calc R U P C 1
H3D H 0.445712 0.711060 0.698062 0.029 Uiso 0.709(8) 1 calc R U P C 1
C27 C 0.4384(3) 0.4727(13) 0.5877(3) 0.022(3) Uani 0.709(8) 1 d D U P C 1
H27A H 0.466743 0.483973 0.581161 0.032 Uiso 0.709(8) 1 calc R U P C 1
H27B H 0.422111 0.474949 0.565282 0.032 Uiso 0.709(8) 1 calc R U P C 1
H27C H 0.434223 0.366753 0.600511 0.032 Uiso 0.709(8) 1 calc R U P C 1
C19A C 0.4424(6) 0.785(2) 0.5924(7) 0.025(2) Uani 0.291(8) 1 d D U P C 2
C20A C 0.4688(6) 0.908(2) 0.5808(7) 0.030(3) Uani 0.291(8) 1 d D U P C 2
H20A H 0.496376 0.898332 0.586834 0.036 Uiso 0.291(8) 1 calc R U P C 2
C21A C 0.4556(6) 1.045(2) 0.5606(7) 0.031(3) Uani 0.291(8) 1 d D U P C 2
H21A H 0.474171 1.125383 0.551843 0.037 Uiso 0.291(8) 1 calc R U P C 2
C22A C 0.4150(7) 1.063(3) 0.5534(7) 0.026(3) Uani 0.291(8) 1 d D U P C 2
H22A H 0.405063 1.158066 0.540916 0.032 Uiso 0.291(8) 1 calc R U P C 2
C23A C 0.3894(6) 0.939(3) 0.5649(6) 0.032(3) Uani 0.291(8) 1 d D U P C 2
H23A H 0.361804 0.947353 0.558708 0.038 Uiso 0.291(8) 1 calc R U P C 2
C24A C 0.4020(6) 0.803(2) 0.5849(6) 0.025(2) Uani 0.291(8) 1 d D U P C 2
H24A H 0.383233 0.722160 0.593306 0.030 Uiso 0.291(8) 1 calc R U P C 2
C25A C 0.4575(6) 0.6300(17) 0.6128(4) 0.023(2) Uani 0.291(8) 1 d D U P C 2
H25A H 0.486780 0.644834 0.617453 0.028 Uiso 0.291(8) 1 calc R U P C 2
C26A C 0.4370(7) 0.607(3) 0.6497(5) 0.020(3) Uani 0.291(8) 1 d D U P C 2
H26C H 0.407734 0.603606 0.645640 0.024 Uiso 0.291(8) 1 calc R U P C 2
H26D H 0.445075 0.497486 0.659857 0.024 Uiso 0.291(8) 1 calc R U P C 2
N3A N 0.4458(10) 0.737(5) 0.6775(8) 0.019(2) Uani 0.291(8) 1 d D U P C 2
H3E H 0.472725 0.742234 0.681392 0.029 Uiso 0.291(8) 1 calc R U P C 2
H3F H 0.433264 0.711229 0.698976 0.029 Uiso 0.291(8) 1 calc R U P C 2
H3G H 0.436914 0.837356 0.669272 0.029 Uiso 0.291(8) 1 calc R U P C 2
C27A C 0.4521(8) 0.474(3) 0.5893(8) 0.018(5) Uani 0.291(8) 1 d D U P C 2
H27D H 0.461899 0.376892 0.602852 0.027 Uiso 0.291(8) 1 calc R U P C 2
H27E H 0.467378 0.486503 0.566459 0.027 Uiso 0.291(8) 1 calc R U P C 2
H27F H 0.423702 0.459483 0.583537 0.027 Uiso 0.291(8) 1 calc R U P C 2
C28 C 0.3012(3) 0.2979(10) 0.58187(19) 0.0316(15) Uani 0.821(6) 1 d D U P D 1
C29 C 0.3151(3) 0.4579(9) 0.5760(2) 0.0448(18) Uani 0.821(6) 1 d D U P D 1
H29 H 0.324226 0.523310 0.596043 0.054 Uiso 0.821(6) 1 calc R U P D 1
C30 C 0.3157(3) 0.5221(11) 0.5408(2) 0.057(2) Uani 0.821(6) 1 d D U P D 1
H30 H 0.324293 0.633855 0.537286 0.068 Uiso 0.821(6) 1 calc R U P D 1
C31 C 0.3044(3) 0.4300(11) 0.5108(2) 0.061(2) Uani 0.821(6) 1 d D U P D 1
H31 H 0.306334 0.474752 0.486669 0.074 Uiso 0.821(6) 1 calc R U P D 1
C32 C 0.2902(3) 0.2705(10) 0.5165(2) 0.0497(19) Uani 0.821(6) 1 d D U P D 1
H32 H 0.281380 0.205311 0.496293 0.060 Uiso 0.821(6) 1 calc R U P D 1
C33 C 0.2887(3) 0.2057(10) 0.5516(2) 0.0403(18) Uani 0.821(6) 1 d D U P D 1
H33 H 0.278832 0.095887 0.555183 0.048 Uiso 0.821(6) 1 calc R U P D 1
C34 C 0.2994(2) 0.2263(9) 0.62031(17) 0.0242(15) Uani 0.821(6) 1 d D U P D 1
H34 H 0.291086 0.106663 0.619274 0.029 Uiso 0.821(6) 1 calc R U P D 1
C35 C 0.34021(19) 0.2416(8) 0.63862(17) 0.0190(14) Uani 0.821(6) 1 d D U P D 1
H35A H 0.361003 0.198335 0.621749 0.023 Uiso 0.821(6) 1 calc R U P D 1
H35B H 0.346029 0.360684 0.643276 0.023 Uiso 0.821(6) 1 calc R U P D 1
N4 N 0.3421(3) 0.1489(14) 0.67382(19) 0.020(2) Uani 0.821(6) 1 d D U P D 1
H4B H 0.367892 0.145592 0.681875 0.029 Uiso 0.821(6) 1 calc R U P D 1
H4C H 0.333037 0.043177 0.670315 0.029 Uiso 0.821(6) 1 calc R U P D 1
H4D H 0.326572 0.200872 0.690857 0.029 Uiso 0.821(6) 1 calc R U P D 1
C36 C 0.2693(3) 0.3265(15) 0.6440(3) 0.044(3) Uani 0.821(6) 1 d D U P D 1
H36A H 0.242260 0.312408 0.634028 0.066 Uiso 0.821(6) 1 calc R U P D 1
H36B H 0.276593 0.444691 0.643473 0.066 Uiso 0.821(6) 1 calc R U P D 1
H36C H 0.270108 0.285742 0.669337 0.066 Uiso 0.821(6) 1 calc R U P D 1
C28A C 0.3054(9) 0.312(3) 0.5842(6) 0.036(2) Uani 0.179(6) 1 d D U P D 2
C29A C 0.3313(8) 0.411(3) 0.5643(7) 0.043(3) Uani 0.179(6) 1 d D U P D 2
H29A H 0.351987 0.470195 0.576669 0.052 Uiso 0.179(6) 1 calc R U P D 2
C30A C 0.3274(9) 0.426(4) 0.5267(7) 0.051(3) Uani 0.179(6) 1 d D U P D 2
H30A H 0.345643 0.491592 0.512841 0.061 Uiso 0.179(6) 1 calc R U P D 2
C31A C 0.2963(11) 0.342(5) 0.5096(7) 0.051(3) Uani 0.179(6) 1 d D U P D 2
H31A H 0.291972 0.357365 0.484003 0.061 Uiso 0.179(6) 1 calc R U P D 2
C32A C 0.2714(10) 0.237(4) 0.5291(7) 0.046(3) Uani 0.179(6) 1 d D U P D 2
H32A H 0.251721 0.173285 0.516638 0.055 Uiso 0.179(6) 1 calc R U P D 2
C33A C 0.2751(9) 0.225(4) 0.5669(7) 0.041(3) Uani 0.179(6) 1 d D U P D 2
H33A H 0.257177 0.157593 0.580655 0.049 Uiso 0.179(6) 1 calc R U P D 2
C34A C 0.3088(8) 0.299(3) 0.6260(6) 0.030(2) Uani 0.179(6) 1 d D U P D 2
H34A H 0.322743 0.399397 0.635822 0.036 Uiso 0.179(6) 1 calc R U P D 2
C35A C 0.3320(10) 0.143(4) 0.6371(7) 0.026(3) Uani 0.179(6) 1 d D U P D 2
H35C H 0.318088 0.043593 0.627383 0.031 Uiso 0.179(6) 1 calc R U P D 2
H35D H 0.359020 0.147129 0.625906 0.031 Uiso 0.179(6) 1 calc R U P D 2
N4A N 0.3360(18) 0.128(7) 0.6777(8) 0.021(6) Uani 0.179(6) 1 d D U P D 2
H4E H 0.350840 0.036563 0.683253 0.031 Uiso 0.179(6) 1 calc R U P D 2
H4F H 0.311213 0.117963 0.687969 0.031 Uiso 0.179(6) 1 calc R U P D 2
H4G H 0.348213 0.220620 0.686798 0.031 Uiso 0.179(6) 1 calc R U P D 2
C36A C 0.2663(11) 0.290(7) 0.6418(13) 0.032(5) Uani 0.179(6) 1 d D U P D 2
H36D H 0.247460 0.259268 0.622277 0.048 Uiso 0.179(6) 1 calc R U P D 2
H36E H 0.258880 0.398946 0.651853 0.048 Uiso 0.179(6) 1 calc R U P D 2
H36F H 0.265319 0.206212 0.661379 0.048 Uiso 0.179(6) 1 calc R U P D 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
Pb1 Br3 2.9307(6) . ?
Pb1 Br1 2.9802(5) . ?
Pb1 Br2 2.9848(5) . ?
Pb1 Br4 3.0105(5) . ?
Pb1 Br4 3.0266(5) 3_656 ?
Pb1 Br5 3.0483(5) . ?
Pb2 Br8 2.9239(5) . ?
Pb2 Br7 2.9771(5) . ?
Pb2 Br7 2.9843(5) 8_665 ?
Pb2 Br6 3.0234(6) . ?
Pb2 Br1 3.0482(5) . ?
Pb2 Br2 3.0929(6) 1_565 ?
C1 C6 1.379(10) . ?
C1 C2 1.391(10) . ?
C1 C7 1.533(9) . ?
C2 C3 1.393(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.519(10) . ?
C7 C8 1.523(10) . ?
C7 H7 1.0000 . ?
C8 N1 1.486(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1A C6A 1.385(12) . ?
C1A C2A 1.387(12) . ?
C1A C7A 1.537(12) . ?
C2A C3A 1.388(12) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.381(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.377(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.396(12) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.523(13) . ?
C7A C9A 1.529(13) . ?
C7A H7A 1.0000 . ?
C8A N1A 1.486(13) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
N1A H1D 0.9100 . ?
N1A H1E 0.9100 . ?
N1A H1F 0.9100 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10 C11 1.379(10) . ?
C10 C15 1.392(10) . ?
C10 C16 1.532(10) . ?
C11 C12 1.383(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C18 1.522(10) . ?
C16 C17 1.527(11) . ?
C16 H16 1.0000 . ?
C17 N2 1.491(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10A C11A 1.381(11) . ?
C10A C15A 1.391(11) . ?
C10A C16A 1.540(11) . ?
C11A C12A 1.380(11) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.379(11) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.375(12) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.384(11) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.524(12) . ?
C16A C18A 1.529(12) . ?
C16A H16A 1.0000 . ?
C17A N2A 1.490(12) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
N2A H2E 0.9100 . ?
N2A H2F 0.9100 . ?
N2A H2G 0.9100 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 C24 1.393(9) . ?
C19 C20 1.395(9) . ?
C19 C25 1.517(8) . ?
C20 C21 1.388(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.528(9) . ?
C25 C27 1.540(9) . ?
C25 H25 1.0000 . ?
C26 N3 1.496(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19A C24A 1.384(12) . ?
C19A C20A 1.389(12) . ?
C19A C25A 1.535(13) . ?
C20A C21A 1.397(13) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.389(13) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.376(13) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.379(12) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.517(13) . ?
C25A C27A 1.525(13) . ?
C25A H25A 1.0000 . ?
C26A N3A 1.484(15) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
N3A H3E 0.9100 . ?
N3A H3F 0.9100 . ?
N3A H3G 0.9100 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 C29 1.383(8) . ?
C28 C33 1.392(8) . ?
C28 C34 1.513(8) . ?
C29 C30 1.379(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.523(8) . ?
C34 C36 1.547(9) . ?
C34 H34 1.0000 . ?
C35 N4 1.483(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C28A C29A 1.380(13) . ?
C28A C33A 1.382(13) . ?
C28A C34A 1.529(14) . ?
C29A C30A 1.380(13) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.385(14) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.381(13) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.381(13) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.522(14) . ?
C34A C36A 1.535(15) . ?
C34A H34A 1.0000 . ?
C35A N4A 1.490(15) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
N4A H4E 0.9100 . ?
N4A H4F 0.9100 . ?
N4A H4G 0.9100 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?

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
Br3 Pb1 Br1 93.211(16) . . ?
Br3 Pb1 Br2 97.117(16) . . ?
Br1 Pb1 Br2 87.027(15) . . ?
Br3 Pb1 Br4 88.399(15) . . ?
Br1 Pb1 Br4 176.528(15) . . ?
Br2 Pb1 Br4 89.723(14) . . ?
Br3 Pb1 Br4 88.718(15) . 3_656 ?
Br1 Pb1 Br4 95.802(15) . 3_656 ?
Br2 Pb1 Br4 173.377(16) . 3_656 ?
Br4 Pb1 Br4 87.304(6) . 3_656 ?
Br3 Pb1 Br5 169.834(16) . . ?
Br1 Pb1 Br5 92.900(15) . . ?
Br2 Pb1 Br5 91.305(15) . . ?
Br4 Pb1 Br5 85.950(14) . . ?
Br4 Pb1 Br5 82.586(14) 3_656 . ?
Br8 Pb2 Br7 88.136(15) . . ?
Br8 Pb2 Br7 88.347(14) . 8_665 ?
Br7 Pb2 Br7 89.443(8) . 8_665 ?
Br8 Pb2 Br6 171.585(17) . . ?
Br7 Pb2 Br6 98.873(16) . . ?
Br7 Pb2 Br6 87.080(15) 8_665 . ?
Br8 Pb2 Br1 97.674(15) . . ?
Br7 Pb2 Br1 95.013(15) . . ?
Br7 Pb2 Br1 172.608(16) 8_665 . ?
Br6 Pb2 Br1 86.408(16) . . ?
Br8 Pb2 Br2 85.909(16) . 1_565 ?
Br7 Pb2 Br2 173.974(16) . 1_565 ?
Br7 Pb2 Br2 89.466(15) 8_665 1_565 ?
Br6 Pb2 Br2 86.989(16) . 1_565 ?
Br1 Pb2 Br2 86.704(14) . 1_565 ?
Pb1 Br1 Pb2 153.26(2) . . ?
Pb1 Br2 Pb2 146.452(19) . 1_545 ?
Pb1 Br4 Pb1 154.893(19) . 3_646 ?
Pb2 Br7 Pb2 142.257(19) . 8_655 ?
C6 C1 C2 118.5(9) . . ?
C6 C1 C7 119.8(9) . . ?
C2 C1 C7 121.7(10) . . ?
C1 C2 C3 120.6(10) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.2(9) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.8(9) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.2(9) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.6(9) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C9 C7 C8 113.3(12) . . ?
C9 C7 C1 114.6(11) . . ?
C8 C7 C1 110.4(11) . . ?
C9 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
C1 C7 H7 105.9 . . ?
N1 C8 C7 112.6(12) . . ?
N1 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 N1 H1A 109.5 . . ?
C8 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C8 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6A C1A C2A 120.0(12) . . ?
C6A C1A C7A 118.5(14) . . ?
C2A C1A C7A 121.4(14) . . ?
C1A C2A C3A 119.2(13) . . ?
C1A C2A H2A 120.4 . . ?
C3A C2A H2A 120.4 . . ?
C4A C3A C2A 120.5(13) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C5A C4A C3A 120.5(12) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C4A C5A C6A 119.2(12) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
C1A C6A C5A 120.3(13) . . ?
C1A C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C8A C7A C9A 111.8(17) . . ?
C8A C7A C1A 108.9(17) . . ?
C9A C7A C1A 112.3(16) . . ?
C8A C7A H7A 107.9 . . ?
C9A C7A H7A 107.9 . . ?
C1A C7A H7A 107.9 . . ?
N1A C8A C7A 113.0(19) . . ?
N1A C8A H8A1 109.0 . . ?
C7A C8A H8A1 109.0 . . ?
N1A C8A H8A2 109.0 . . ?
C7A C8A H8A2 109.0 . . ?
H8A1 C8A H8A2 107.8 . . ?
C8A N1A H1D 109.5 . . ?
C8A N1A H1E 109.5 . . ?
H1D N1A H1E 109.5 . . ?
C8A N1A H1F 109.5 . . ?
H1D N1A H1F 109.5 . . ?
H1E N1A H1F 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C11 C10 C15 118.1(9) . . ?
C11 C10 C16 120.7(9) . . ?
C15 C10 C16 121.2(9) . . ?
C10 C11 C12 120.9(11) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.7(11) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.3(11) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 119.8(11) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C10 121.2(10) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C18 C16 C17 111.1(10) . . ?
C18 C16 C10 113.1(8) . . ?
C17 C16 C10 106.0(9) . . ?
C18 C16 H16 108.8 . . ?
C17 C16 H16 108.8 . . ?
C10 C16 H16 108.8 . . ?
N2 C17 C16 113.1(14) . . ?
N2 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
N2 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 N2 H2B 109.5 . . ?
C17 N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C17 N2 H2D 109.5 . . ?
H2B N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11A C10A C15A 118.5(11) . . ?
C11A C10A C16A 120.0(10) . . ?
C15A C10A C16A 121.3(10) . . ?
C12A C11A C10A 121.0(12) . . ?
C12A C11A H11A 119.5 . . ?
C10A C11A H11A 119.5 . . ?
C13A C12A C11A 120.0(13) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C14A C13A C12A 119.7(13) . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A H13A 120.1 . . ?
C13A C14A C15A 120.3(13) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A H14A 119.9 . . ?
C14A C15A C10A 120.4(12) . . ?
C14A C15A H15A 119.8 . . ?
C10A C15A H15A 119.8 . . ?
C17A C16A C18A 111.0(12) . . ?
C17A C16A C10A 109.4(11) . . ?
C18A C16A C10A 112.3(11) . . ?
C17A C16A H16A 108.0 . . ?
C18A C16A H16A 108.0 . . ?
C10A C16A H16A 108.0 . . ?
N2A C17A C16A 113.8(16) . . ?
N2A C17A H17C 108.8 . . ?
C16A C17A H17C 108.8 . . ?
N2A C17A H17D 108.8 . . ?
C16A C17A H17D 108.8 . . ?
H17C C17A H17D 107.7 . . ?
C17A N2A H2E 109.5 . . ?
C17A N2A H2F 109.5 . . ?
H2E N2A H2F 109.5 . . ?
C17A N2A H2G 109.5 . . ?
H2E N2A H2G 109.5 . . ?
H2F N2A H2G 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C24 C19 C20 118.6(7) . . ?
C24 C19 C25 120.3(8) . . ?
C20 C19 C25 121.0(7) . . ?
C21 C20 C19 119.1(8) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C20 121.0(9) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 119.7(8) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.3(9) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 121.1(8) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C19 C25 C26 114.4(6) . . ?
C19 C25 C27 109.8(7) . . ?
C26 C25 C27 109.1(7) . . ?
C19 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
N3 C26 C25 110.3(7) . . ?
N3 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
N3 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 N3 H3B 109.5 . . ?
C26 N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C26 N3 H3D 109.5 . . ?
H3B N3 H3D 109.5 . . ?
H3C N3 H3D 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24A C19A C20A 119.2(12) . . ?
C24A C19A C25A 120.0(14) . . ?
C20A C19A C25A 120.9(14) . . ?
C19A C20A C21A 121.3(14) . . ?
C19A C20A H20A 119.4 . . ?
C21A C20A H20A 119.4 . . ?
C22A C21A C20A 119.2(14) . . ?
C22A C21A H21A 120.4 . . ?
C20A C21A H21A 120.4 . . ?
C23A C22A C21A 118.4(14) . . ?
C23A C22A H22A 120.8 . . ?
C21A C22A H22A 120.8 . . ?
C22A C23A C24A 122.9(15) . . ?
C22A C23A H23A 118.5 . . ?
C24A C23A H23A 118.5 . . ?
C23A C24A C19A 118.9(14) . . ?
C23A C24A H24A 120.6 . . ?
C19A C24A H24A 120.6 . . ?
C26A C25A C27A 110.1(15) . . ?
C26A C25A C19A 112.3(14) . . ?
C27A C25A C19A 110.7(15) . . ?
C26A C25A H25A 107.9 . . ?
C27A C25A H25A 107.9 . . ?
C19A C25A H25A 107.9 . . ?
N3A C26A C25A 115.3(19) . . ?
N3A C26A H26C 108.4 . . ?
C25A C26A H26C 108.4 . . ?
N3A C26A H26D 108.4 . . ?
C25A C26A H26D 108.4 . . ?
H26C C26A H26D 107.5 . . ?
C26A N3A H3E 109.5 . . ?
C26A N3A H3F 109.5 . . ?
H3E N3A H3F 109.5 . . ?
C26A N3A H3G 109.5 . . ?
H3E N3A H3G 109.5 . . ?
H3F N3A H3G 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C29 C28 C33 118.2(7) . . ?
C29 C28 C34 120.7(6) . . ?
C33 C28 C34 121.1(6) . . ?
C30 C29 C28 119.8(7) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 122.2(7) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 118.2(7) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C33 C32 C31 120.1(7) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 121.4(7) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
C28 C34 C35 109.7(6) . . ?
C28 C34 C36 110.1(7) . . ?
C35 C34 C36 107.2(7) . . ?
C28 C34 H34 110.0 . . ?
C35 C34 H34 110.0 . . ?
C36 C34 H34 110.0 . . ?
N4 C35 C34 112.0(6) . . ?
N4 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
N4 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 N4 H4B 109.5 . . ?
C35 N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C35 N4 H4D 109.5 . . ?
H4B N4 H4D 109.5 . . ?
H4C N4 H4D 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29A C28A C33A 120.8(15) . . ?
C29A C28A C34A 121.0(16) . . ?
C33A C28A C34A 118.2(16) . . ?
C28A C29A C30A 120.6(16) . . ?
C28A C29A H29A 119.7 . . ?
C30A C29A H29A 119.7 . . ?
C29A C30A C31A 118.3(16) . . ?
C29A C30A H30A 120.8 . . ?
C31A C30A H30A 120.8 . . ?
C32A C31A C30A 121.1(17) . . ?
C32A C31A H31A 119.4 . . ?
C30A C31A H31A 119.4 . . ?
C33A C32A C31A 120.1(17) . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C28A 118.8(16) . . ?
C32A C33A H33A 120.6 . . ?
C28A C33A H33A 120.6 . . ?
C35A C34A C28A 111.1(16) . . ?
C35A C34A C36A 110(2) . . ?
C28A C34A C36A 107.8(19) . . ?
C35A C34A H34A 109.4 . . ?
C28A C34A H34A 109.4 . . ?
C36A C34A H34A 109.4 . . ?
N4A C35A C34A 112(2) . . ?
N4A C35A H35C 109.2 . . ?
C34A C35A H35C 109.2 . . ?
N4A C35A H35D 109.2 . . ?
C34A C35A H35D 109.2 . . ?
H35C C35A H35D 107.9 . . ?
C35A N4A H4E 109.5 . . ?
C35A N4A H4F 109.5 . . ?
H4E N4A H4F 109.5 . . ?
C35A N4A H4G 109.5 . . ?
H4E N4A H4G 109.5 . . ?
H4F N4A H4G 109.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br8 0.91 2.70 3.53(4) 151.6 1_545 yes
N1 H1B Br1 0.91 2.56 3.39(4) 151.8 . yes
N1 H1C Br8 0.91 2.49 3.36(6) 161.2 8_655 yes
N1A H1D Br8 0.91 2.85 3.51(7) 130.8 1_545 yes
N1A H1E Br1 0.91 2.62 3.47(6) 155.0 . yes
N1A H1F Br8 0.91 2.49 3.35(9) 157.8 8_655 yes
N2 H2B Br3 0.91 2.48 3.28(3) 146.6 . yes
N2 H2C Br4 0.91 2.96 3.503(16) 119.9 3_656 yes
N2 H2C Br5 0.91 2.68 3.46(4) 144.4 3_656 yes
N2 H2D Br2 0.91 2.59 3.47(4) 162.0 1_565 yes
N2A H2E Br3 0.91 2.54 3.44(4) 168.6 . yes
N2A H2F Br4 0.91 2.80 3.57(4) 143.6 1_565 yes
N2A H2F Br4 0.91 3.04 3.468(19) 110.8 3_656 yes
N2A H2F Br5 0.91 2.91 3.45(4) 119.4 3_656 yes
N2A H2G Br2 0.91 2.50 3.37(4) 158.9 1_565 yes
N3 H3B Br6 0.91 2.40 3.303(10) 170.7 . yes
N3 H3C Br5 0.91 2.49 3.316(15) 151.2 1_565 yes
N3 H3D Br4 0.91 2.67 3.464(14) 146.2 3_656 yes
N3A H3E Br3 0.91 2.79 3.65(3) 158.0 3_656 yes
N3A H3G Br5 0.91 2.50 3.30(4) 147.5 1_565 yes
N4 H4B Br5 0.91 2.42 3.266(12) 154.9 . yes
N4 H4C Br6 0.91 2.49 3.347(11) 156.5 1_545 yes
N4 H4D Br1 0.91 2.91 3.497(10) 123.4 . yes
N4 H4D Br7 0.91 2.85 3.445(10) 124.2 8_655 yes
N4A H4E Br6 0.91 2.54 3.19(6) 128.9 1_545 yes
N4A H4F Br7 0.91 2.33 3.16(5) 152.4 8_655 yes
N4A H4G Br1 0.91 2.77 3.52(5) 141.0 . yes

_refine_diff_density_max         2.210
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.221

