# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_0001_a
_audit_block_doi                 10.5517/ccdc.csd.cc1pfwnn
_database_code_depnum_ccdc_archive 'CCDC 1562482'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 Br20 N3 Pb9'
_chemical_formula_weight         3685.09

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'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   47.7482(16)
_cell_length_b                   4.34560(10)
_cell_length_c                   12.0277(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.628(3)
_cell_angle_gamma                90
_cell_volume                     2479.00(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    9534
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.937
_exptl_crystal_F_000             3098
_exptl_transmission_factor_min   0.2428
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    46.578
_shelx_estimated_absorpt_T_min   0.016
_shelx_estimated_absorpt_T_max   0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_T_max  0.112
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26766
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.704
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3203
_reflns_number_gt                3073
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0174P)²+22.3402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3203
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0450
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_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
Pb01 Pb 0.58502(2) 2.0000 0.78387(2) 0.01303(7) Uani 1 2 d S T P . .
N1 N 0.5000 1.174(2) 1.0000 0.0355(19) Uani 0.5 2 d S T P . .
C5 C 0.5000 1.174(2) 1.0000 0.0355(19) Uani 0.5 2 d S T P . .
C1 C 0.51085(18) 1.336(2) 1.0947(7) 0.061(2) Uani 1 1 d . . . . .
Pb02 Pb 0.59381(2) 1.0000 0.41360(2) 0.01458(7) Uani 1 2 d S T P . .
C2 C 0.67749(16) 0.837(2) 0.6840(7) 0.055(2) Uani 1 1 d . . . . .
Pb03 Pb 0.72857(2) 0.0000 0.12722(2) 0.01498(7) Uani 1 2 d S T P . .
C3 C 0.68705(12) 0.6709(14) 0.5972(5) 0.0342(13) Uani 0.5 1 d . . P . .
N2 N 0.68705(12) 0.6709(14) 0.5972(5) 0.0342(13) Uani 0.5 1 d . . P . .
Pb04 Pb 0.5000 1.5000 0.5000 0.01665(9) Uani 1 4 d S T P . .
C4 C 0.69622(17) 0.840(2) 0.5061(7) 0.063(2) Uani 1 1 d . . . . .
Pb05 Pb 0.62934(2) 0.5000 0.10926(2) 0.01617(7) Uani 1 2 d S T P . .
Br06 Br 0.63399(2) 0.5000 0.36977(6) 0.01320(14) Uani 1 2 d S T P . .
Br07 Br 0.58765(2) 1.0000 0.17174(5) 0.01263(13) Uani 1 2 d S T P . .
Br08 Br 0.67218(2) 0.0000 0.20143(6) 0.01420(14) Uani 1 2 d S T P . .
Br09 Br 0.63812(2) 2.0000 0.92035(6) 0.01426(14) Uani 1 2 d S T P . .
Br0A Br 0.56859(2) 1.5000 0.92942(6) 0.01436(14) Uani 1 2 d S T P . .
Br0B Br 0.71175(2) -0.5000 -0.04913(6) 0.01807(15) Uani 1 2 d S T P . .
Br0C Br 0.60596(2) 1.5000 0.63384(6) 0.01828(15) Uani 1 2 d S T P . .
Br0D Br 0.54885(2) 1.5000 0.36491(7) 0.01971(16) Uani 1 2 d S T P . .
Br0E Br 0.74290(2) -0.5000 0.29258(6) 0.01924(15) Uani 1 2 d S T P . .
Br0F Br 0.52370(2) 2.0000 0.65622(7) 0.02293(17) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb01 Br09 2.8572(7) . ?
Pb01 Br0A 2.9526(5) 1_565 ?
Pb01 Br0A 2.9526(5) . ?
Pb01 Br0C 3.0648(5) 1_565 ?
Pb01 Br0C 3.0648(5) . ?
Pb01 Br0F 3.1451(8) . ?
N1 C1 1.387(10) 2_657 ?
N1 C1 1.388(10) . ?
N1 N1 1.513(17) 5_677 ?
N1 C5 1.513(17) 5_677 ?
C1 C1 1.425(19) 6_585 ?
Pb02 Br07 2.8899(7) . ?
Pb02 Br06 2.9853(5) . ?
Pb02 Br06 2.9853(5) 1_565 ?
Pb02 Br0D 3.0631(5) 1_545 ?
Pb02 Br0D 3.0631(5) . ?
C2 C3 1.389(10) . ?
C2 C2 1.419(18) 6_575 ?
Pb03 Br08 2.9326(7) . ?
Pb03 Br0E 2.9716(5) 1_565 ?
Pb03 Br0E 2.9717(5) . ?
Pb03 Br0B 3.0776(6) . ?
Pb03 Br0B 3.0776(6) 1_565 ?
Pb03 Br0B 3.1019(8) 7_645 ?
C3 C4 1.431(11) . ?
C3 N2 1.485(12) 6_565 ?
C3 C3 1.485(12) 6_565 ?
Pb04 Br0D 2.9926(7) . ?
Pb04 Br0D 2.9926(7) 5_686 ?
Pb04 Br0F 3.0069(5) . ?
Pb04 Br0F 3.0069(5) 5_686 ?
Pb04 Br0F 3.0069(5) 5_696 ?
Pb04 Br0F 3.0069(5) 1_545 ?
C4 C4 1.388(19) 6_575 ?
Pb05 Br07 3.0973(5) 1_545 ?
Pb05 Br07 3.0974(5) . ?
Pb05 Br08 3.1000(5) 1_565 ?
Pb05 Br08 3.1001(5) . ?
Pb05 Br06 3.1155(7) . ?
Pb05 Br09 3.2062(5) 1_534 ?
Pb05 Br09 3.2062(5) 1_544 ?
Br06 Pb02 2.9854(5) 1_545 ?
Br07 Pb05 3.0974(5) 1_565 ?
Br08 Pb05 3.1001(5) 1_545 ?
Br09 Pb05 3.2062(5) 1_576 ?
Br09 Pb05 3.2062(5) 1_566 ?
Br0A Pb01 2.9527(5) 1_545 ?
Br0B Pb03 3.0777(6) 1_545 ?
Br0B Pb03 3.1018(8) 7_645 ?
Br0C Pb01 3.0648(5) 1_545 ?
Br0D Pb02 3.0631(5) 1_565 ?
Br0E Pb03 2.9716(5) 1_545 ?
Br0F Pb04 3.0069(5) 1_565 ?

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
Br09 Pb01 Br0A 86.455(17) . 1_565 ?
Br09 Pb01 Br0A 86.457(17) . . ?
Br0A Pb01 Br0A 94.77(2) 1_565 . ?
Br09 Pb01 Br0C 90.579(18) . 1_565 ?
Br0A Pb01 Br0C 87.386(14) 1_565 1_565 ?
Br0A Pb01 Br0C 176.22(2) . 1_565 ?
Br09 Pb01 Br0C 90.578(18) . . ?
Br0A Pb01 Br0C 176.22(2) 1_565 . ?
Br0A Pb01 Br0C 87.387(13) . . ?
Br0C Pb01 Br0C 90.298(19) 1_565 . ?
Br09 Pb01 Br0F 174.21(2) . . ?
Br0A Pb01 Br0F 89.625(18) 1_565 . ?
Br0A Pb01 Br0F 89.623(18) . . ?
Br0C Pb01 Br0F 93.505(19) 1_565 . ?
Br0C Pb01 Br0F 93.506(19) . . ?
C1 N1 C1 119.1(10) 2_657 . ?
C1 N1 N1 120.5(5) 2_657 5_677 ?
C1 N1 N1 120.5(5) . 5_677 ?
C1 N1 C5 120.5(5) 2_657 5_677 ?
C1 N1 C5 120.5(5) . 5_677 ?
N1 N1 C5 0.000(4) 5_677 5_677 ?
N1 C1 C1 120.5(5) . 6_585 ?
Br07 Pb02 Br06 79.343(17) . . ?
Br07 Pb02 Br06 79.343(17) . 1_565 ?
Br06 Pb02 Br06 93.41(2) . 1_565 ?
Br07 Pb02 Br0D 79.621(18) . 1_545 ?
Br06 Pb02 Br0D 84.284(14) . 1_545 ?
Br06 Pb02 Br0D 158.90(2) 1_565 1_545 ?
Br07 Pb02 Br0D 79.621(18) . . ?
Br06 Pb02 Br0D 158.90(2) . . ?
Br06 Pb02 Br0D 84.285(14) 1_565 . ?
Br0D Pb02 Br0D 90.36(2) 1_545 . ?
C3 C2 C2 121.3(5) . 6_575 ?
Br08 Pb03 Br0E 86.838(18) . 1_565 ?
Br08 Pb03 Br0E 86.838(18) . . ?
Br0E Pb03 Br0E 93.97(2) 1_565 . ?
Br08 Pb03 Br0B 91.951(18) . . ?
Br0E Pb03 Br0B 177.546(18) 1_565 . ?
Br0E Pb03 Br0B 88.090(15) . . ?
Br08 Pb03 Br0B 91.949(18) . 1_565 ?
Br0E Pb03 Br0B 88.089(15) 1_565 1_565 ?
Br0E Pb03 Br0B 177.546(18) . 1_565 ?
Br0B Pb03 Br0B 89.82(2) . 1_565 ?
Br08 Pb03 Br0B 179.91(2) . 7_645 ?
Br0E Pb03 Br0B 93.100(18) 1_565 7_645 ?
Br0E Pb03 Br0B 93.100(18) . 7_645 ?
Br0B Pb03 Br0B 88.114(17) . 7_645 ?
Br0B Pb03 Br0B 88.115(18) 1_565 7_645 ?
C2 C3 C4 117.7(7) . . ?
C2 C3 N2 121.3(5) . 6_565 ?
C4 C3 N2 121.0(4) . 6_565 ?
C2 C3 C3 121.3(5) . 6_565 ?
C4 C3 C3 121.0(4) . 6_565 ?
N2 C3 C3 0.0 6_565 6_565 ?
Br0D Pb04 Br0D 180.000(15) . 5_686 ?
Br0D Pb04 Br0F 94.506(19) . . ?
Br0D Pb04 Br0F 85.494(19) 5_686 . ?
Br0D Pb04 Br0F 85.497(19) . 5_686 ?
Br0D Pb04 Br0F 94.503(19) 5_686 5_686 ?
Br0F Pb04 Br0F 180.0 . 5_686 ?
Br0D Pb04 Br0F 85.497(19) . 5_696 ?
Br0D Pb04 Br0F 94.503(19) 5_686 5_696 ?
Br0F Pb04 Br0F 87.46(2) . 5_696 ?
Br0F Pb04 Br0F 92.54(2) 5_686 5_696 ?
Br0D Pb04 Br0F 94.503(19) . 1_545 ?
Br0D Pb04 Br0F 85.497(19) 5_686 1_545 ?
Br0F Pb04 Br0F 92.54(2) . 1_545 ?
Br0F Pb04 Br0F 87.46(2) 5_686 1_545 ?
Br0F Pb04 Br0F 180.0 5_696 1_545 ?
C4 C4 C3 121.0(4) 6_575 . ?
Br07 Pb05 Br07 89.096(19) 1_545 . ?
Br07 Pb05 Br08 145.177(19) 1_545 1_565 ?
Br07 Pb05 Br08 80.652(15) . 1_565 ?
Br07 Pb05 Br08 80.652(15) 1_545 . ?
Br07 Pb05 Br08 145.178(19) . . ?
Br08 Pb05 Br08 88.996(19) 1_565 . ?
Br07 Pb05 Br06 74.285(16) 1_545 . ?
Br07 Pb05 Br06 74.285(16) . . ?
Br08 Pb05 Br06 70.909(16) 1_565 . ?
Br08 Pb05 Br06 70.909(16) . . ?
Br07 Pb05 Br09 80.607(14) 1_545 1_534 ?
Br07 Pb05 Br09 141.961(19) . 1_534 ?
Br08 Pb05 Br09 126.410(19) 1_565 1_534 ?
Br08 Pb05 Br09 69.120(16) . 1_534 ?
Br06 Pb05 Br09 135.463(10) . 1_534 ?
Br07 Pb05 Br09 141.96(2) 1_545 1_544 ?
Br07 Pb05 Br09 80.608(14) . 1_544 ?
Br08 Pb05 Br09 69.120(16) 1_565 1_544 ?
Br08 Pb05 Br09 126.409(19) . 1_544 ?
Br06 Pb05 Br09 135.463(10) . 1_544 ?
Br09 Pb05 Br09 85.327(18) 1_534 1_544 ?
Pb02 Br06 Pb02 93.41(2) . 1_545 ?
Pb02 Br06 Pb05 101.830(17) . . ?
Pb02 Br06 Pb05 101.831(17) 1_545 . ?
Pb02 Br07 Pb05 104.513(18) . 1_565 ?
Pb02 Br07 Pb05 104.512(18) . . ?
Pb05 Br07 Pb05 89.094(19) 1_565 . ?
Pb03 Br08 Pb05 118.831(17) . . ?
Pb03 Br08 Pb05 118.831(17) . 1_545 ?
Pb05 Br08 Pb05 88.995(19) . 1_545 ?
Pb01 Br09 Pb05 103.130(18) . 1_576 ?
Pb01 Br09 Pb05 103.130(18) . 1_566 ?
Pb05 Br09 Pb05 85.327(18) 1_576 1_566 ?
Pb01 Br0A Pb01 94.76(2) . 1_545 ?
Pb03 Br0B Pb03 89.82(2) . 1_545 ?
Pb03 Br0B Pb03 91.887(17) . 7_645 ?
Pb03 Br0B Pb03 91.887(18) 1_545 7_645 ?
Pb01 Br0C Pb01 90.299(19) 1_545 . ?
Pb04 Br0D Pb02 117.980(19) . 1_565 ?
Pb04 Br0D Pb02 117.981(19) . . ?
Pb02 Br0D Pb02 90.36(2) 1_565 . ?
Pb03 Br0E Pb03 93.97(2) 1_545 . ?
Pb04 Br0F Pb04 92.54(2) . 1_565 ?
Pb04 Br0F Pb01 124.546(17) . . ?
Pb04 Br0F Pb01 124.546(17) 1_565 . ?

_refine_diff_density_max         1.240
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.238

