data_epzPbBr4
_audit_creation_date              2018-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number            2013-4
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          '0.33(Br12 Pb3), C6 H16 N2'
_chemical_formula_sum             'C6 H16 Br4 N2 Pb'
_chemical_formula_weight          643.04
_chemical_absolute_configuration  ?
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br' 'Br' -0.2901 2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb' 'Pb' -3.3944 10.1111
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            7
_space_group_name_H-M_alt         'P 1 c 1'
_space_group_name_Hall            'P -2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x, -y, z+1/2'

_cell_length_a                    10.536(2)
_cell_length_b                    12.415(2)
_cell_length_c                    16.430(3)
_cell_angle_alpha                 90
_cell_angle_beta                  96.77(3)
_cell_angle_gamma                 90
_cell_volume                      2134.2(8)
_cell_formula_units_Z             6
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used    4289
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      29.54
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.0911
_exptl_crystal_size_mid          0.0549
_exptl_crystal_size_min          0.0196
_exptl_crystal_density_diffrn    2.983
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    23.11
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.0732
_exptl_absorpt_correction_T_max  0.3758
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0879
_diffrn_reflns_av_unetI/netI      0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_number             20532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          29.206
_diffrn_reflns_theta_min          2.733
_diffrn_ambient_temperature       293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device         '2-circle goniometer'
_diffrn_measurement_device_type    'STOE IPDS 2T'
_diffrn_detector                   'image plate (34 cm diameter)'
_diffrn_detector_type              'STOE'
_diffrn_detector_area_resol_mean   6.67
_diffrn_source           'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage             50
_diffrn_source_current             40
_diffrn_source_power               2.00
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_radiation_monochromator    'plane graphite'
_diffrn_radiation_polarisn_norm    0
_diffrn_radiation_collimation      '0.5 mm diameter, monocapillary'
_diffrn_measurement_method         'rotation method'
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.997
_reflns_Friedel_fraction_full     0.999
_reflns_Friedel_fraction_max      0.992
_reflns_number_gt                 4864
_reflns_number_total              10816
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        ?
_computing_data_collection        ?
_computing_data_reduction         ?
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution     'XS (Sheldrick, 2008)'
_refine_diff_density_max          1.694
_refine_diff_density_min          -1.681
_refine_diff_density_rms          0.282
_refine_ls_abs_structure_details
;
 Flack x determined using 1594 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack    -0.03(4)
_refine_ls_extinction_coef        0.00279(18)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method      SHELXL
_refine_ls_goodness_of_fit_ref    0.862
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      216
_refine_ls_number_reflns          10816
_refine_ls_number_restraints      29
_refine_ls_R_factor_all           0.1370
_refine_ls_R_factor_gt            0.0575
_refine_ls_restrained_S_all       0.866
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0870P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1332
_refine_ls_wR_factor_ref          0.1807
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.48(5) 0.52(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C1-C2
 1.5 with sigma of 0.02
 C2-N1
 1.5 with sigma of 0.02
 N1-C3
 1.5 with sigma of 0.02
 C3-C4
 1.5 with sigma of 0.02
 C4-N2
 1.5 with sigma of 0.02
 N2-C5
 1.5 with sigma of 0.02
 C5-C6
 1.5 with sigma of 0.02
 C6-N1
 1.5 with sigma of 0.02
 C7-C8
 1.5 with sigma of 0.02
 C8-N3
 1.5 with sigma of 0.02
 N3-C9
 1.5 with sigma of 0.02
 N3-C12
 1.5 with sigma of 0.02
 C9-C10
 1.5 with sigma of 0.02
 C12-C11
 1.5 with sigma of 0.02
 C10-N4
 1.5 with sigma of 0.02
 C11-N4
 1.5 with sigma of 0.02
 C13-C14
 1.5 with sigma of 0.02
 C14-N5
 1.5 with sigma of 0.02
 N5-C18
 1.5 with sigma of 0.02
 N5-C15
 1.5 with sigma of 0.02
 C17-C18
 1.5 with sigma of 0.02
 C15-C16
 1.5 with sigma of 0.02
 N6-C17
 1.5 with sigma of 0.02
 N6-C16
 1.5 with sigma of 0.02
 C8-C9
 2.2 with sigma of 0.02
 C8-C9
 2.5 with sigma of 0.02
 C7-C8
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(C1) = Uiso(C2) = Uiso(C3) = Uiso(C4) = Uiso(C5) = Uiso(C6) = Uiso(N1) =
Uiso(N2)
Uiso(C7) = Uiso(C8) = Uiso(C9) = Uiso(C10) = Uiso(C11) = Uiso(C12) = Uiso(N3) =
Uiso(N4)
Uiso(C13) = Uiso(C14) = Uiso(N5) = Uiso(C15) = Uiso(C16) = Uiso(N6) = Uiso(C17)
= Uiso(C18)
5.a Ternary CH refined with riding coordinates:
 N1(H1), N5(H5), N3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), N2(H2A,H2B), C6(H6A,H6B), C16(H16A,H16B), C4(H4A,H4B),
 C17(H17A,H17B), N6(H6C,H6D), C3(H3A,H3B), C15(H15A,H15B), C2(H2C,H2D), C5(H5A,
 H5B), C14(H14A,H14B), C12(H12A,H12B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), N4(H4C,H4D), C8(H8A,H8B)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Pb1 Pb 0.3211(5) 0.67049(8) 0.3639(3) 0.0418(3) Uani 1 1 d . . . . .
 Pb2 Pb 0.66802(14) 0.6837(3) 0.69515(9) 0.0431(8) Uani 1 1 d . . . . .
 Pb3 Pb -0.02515(14) 0.6848(3) 0.03072(9) 0.0402(7) Uani 1 1 d . . . . .
 Br4 Br 0.8555(8) 0.8332(8) 0.6411(5) 0.053(2) Uani 1 1 d . . . . .
 Br5 Br 0.1425(11) 0.6764(9) 0.2002(7) 0.058(2) Uani 1 1 d . . . . .
 Br6 Br 0.4947(11) 0.6742(8) 0.5299(7) 0.0548(19) Uani 1 1 d . . . . .
 Br7 Br 0.4743(10) 0.8286(9) 0.3035(6) 0.077(3) Uani 1 1 d . . . . .
 Br8 Br 0.8267(14) 0.6982(3) 0.8642(8) 0.0628(10) Uani 1 1 d . . . . .
 Br9 Br 0.0910(8) 0.8729(8) -0.0228(5) 0.056(2) Uani 1 1 d . . . . .
 Br10 Br 0.1847(9) 0.5364(8) -0.0362(6) 0.067(2) Uani 1 1 d . . . . .
 Br11 Br -0.2066(9) 0.8358(8) 0.0830(5) 0.054(2) Uani 1 1 d . . . . .
 Br12 Br 0.4568(7) 0.5360(7) 0.7614(4) 0.0486(18) Uani 1 1 d . . . . .
 Br13 Br -0.1766(16) 0.5025(15) 0.1081(11) 0.0807(15) Uani 1 1 d . . . . .
 Br1 Br 0.5404(8) 0.8705(7) 0.7513(5) 0.056(2) Uani 1 1 d . . . . .
 Br2 Br 0.1720(8) 0.8306(6) 0.4233(5) 0.0516(18) Uani 1 1 d . . . . .
 N1 N 0.491(4) 0.182(2) 0.5091(19) 0.039(3) Uiso 1 1 d D . . . .
 H1 H 0.5825 0.1699 0.5259 0.047 Uiso 1 1 calc R . . . .
 N5 N 0.148(5) 0.809(3) 0.717(2) 0.050(4) Uiso 1 1 d D . . . .
 H5 H 0.0569 0.8135 0.6976 0.060 Uiso 1 1 calc R . . . .
 C18 C 0.150(4) 0.726(3) 0.784(2) 0.050(4) Uiso 1 1 d D . . . .
 H18A H 0.0868 0.7429 0.8201 0.060 Uiso 1 1 calc R . . . .
 H18B H 0.2338 0.7242 0.8159 0.060 Uiso 1 1 calc R . . . .
 N2 N 0.490(3) 0.415(2) 0.5495(16) 0.039(3) Uiso 1 1 d D . . . .
 H2A H 0.5363 0.4772 0.5724 0.047 Uiso 1 1 calc R . . . .
 H2B H 0.4018 0.4359 0.5336 0.047 Uiso 1 1 calc R . . . .
 C6 C 0.474(3) 0.274(3) 0.451(2) 0.039(3) Uiso 1 1 d D . . . .
 H6A H 0.3838 0.2921 0.4421 0.047 Uiso 1 1 calc R . . . .
 H6B H 0.4985 0.2507 0.3985 0.047 Uiso 1 1 calc R . . . .
 C16 C 0.170(4) 0.685(3) 0.605(2) 0.050(4) Uiso 1 1 d D . . . .
 H16A H 0.2257 0.6675 0.5633 0.060 Uiso 1 1 calc R . . . .
 H16B H 0.0836 0.6890 0.5773 0.060 Uiso 1 1 calc R . . . .
 C4 C 0.494(3) 0.328(2) 0.6132(19) 0.039(3) Uiso 1 1 d D . . . .
 H4A H 0.4506 0.3527 0.6586 0.047 Uiso 1 1 calc R . . . .
 H4B H 0.5822 0.3129 0.6339 0.047 Uiso 1 1 calc R . . . .
 C17 C 0.121(4) 0.619(3) 0.743(2) 0.050(4) Uiso 1 1 d D . . . .
 H17A H 0.1492 0.5632 0.7824 0.060 Uiso 1 1 calc R . . . .
 H17B H 0.0291 0.6130 0.7313 0.060 Uiso 1 1 calc R . . . .
 N6 N 0.177(3) 0.595(3) 0.6658(17) 0.050(4) Uiso 1 1 d D . . . .
 H6C H 0.1335 0.5327 0.6400 0.060 Uiso 1 1 calc R . . . .
 H6D H 0.2663 0.5751 0.6799 0.060 Uiso 1 1 calc R . . . .
 C3 C 0.431(4) 0.227(3) 0.578(2) 0.039(3) Uiso 1 1 d D . . . .
 H3A H 0.4336 0.1729 0.6210 0.047 Uiso 1 1 calc R . . . .
 H3B H 0.3420 0.2420 0.5596 0.047 Uiso 1 1 calc R . . . .
 C15 C 0.207(5) 0.793(3) 0.639(2) 0.050(4) Uiso 1 1 d D . . . .
 H15A H 0.1775 0.8492 0.6004 0.060 Uiso 1 1 calc R . . . .
 H15B H 0.2995 0.7986 0.6504 0.060 Uiso 1 1 calc R . . . .
 C2 C 0.430(3) 0.079(2) 0.4753(18) 0.039(3) Uiso 1 1 d D . . . .
 H2C H 0.4591 0.0611 0.4232 0.047 Uiso 1 1 calc R . . . .
 H2D H 0.3374 0.0865 0.4672 0.047 Uiso 1 1 calc R . . . .
 C5 C 0.547(3) 0.377(3) 0.475(2) 0.039(3) Uiso 1 1 d D . . . .
 H5A H 0.6379 0.3621 0.4884 0.047 Uiso 1 1 calc R . . . .
 H5B H 0.5360 0.4299 0.4317 0.047 Uiso 1 1 calc R . . . .
 C14 C 0.175(4) 0.917(3) 0.757(2) 0.050(4) Uiso 1 1 d D . . . .
 H14A H 0.2630 0.9164 0.7824 0.060 Uiso 1 1 calc R . . . .
 H14B H 0.1214 0.9231 0.8012 0.060 Uiso 1 1 calc R . . . .
 N3 N 0.845(4) 0.791(2) 0.356(2) 0.084(5) Uiso 1 1 d D . . . .
 H3 H 0.9289 0.8147 0.3822 0.101 Uiso 1 1 calc R . . . .
 C13 C 0.155(4) 1.016(3) 0.705(2) 0.050(4) Uiso 1 1 d D . . . .
 H13A H 0.2157 1.0170 0.6654 0.075 Uiso 1 1 calc GR . . . .
 H13B H 0.1676 1.0793 0.7388 0.075 Uiso 1 1 calc GR . . . .
 H13C H 0.0700 1.0166 0.6766 0.075 Uiso 1 1 calc GR . . . .
 C1 C 0.470(4) -0.008(3) 0.5390(19) 0.039(3) Uiso 1 1 d D . . . .
 H1A H 0.4560 -0.0776 0.5144 0.059 Uiso 1 1 calc GR . . . .
 H1B H 0.4196 -0.0011 0.5839 0.059 Uiso 1 1 calc GR . . . .
 H1C H 0.5585 0.0006 0.5588 0.059 Uiso 1 1 calc GR . . . .
 C12 C 0.846(6) 0.867(3) 0.290(3) 0.084(5) Uiso 1 1 d D . . . .
 H12A H 0.7641 0.8619 0.2557 0.101 Uiso 1 1 calc R . . . .
 H12B H 0.9110 0.8452 0.2560 0.101 Uiso 1 1 calc R . . . .
 C9 C 0.780(5) 0.821(3) 0.427(3) 0.084(5) Uiso 1 1 d D . . . .
 H9A H 0.8099 0.7751 0.4726 0.101 Uiso 1 1 calc R . . . .
 H9B H 0.6887 0.8083 0.4133 0.101 Uiso 1 1 calc R . . . .
 C10 C 0.801(5) 0.936(3) 0.451(3) 0.084(5) Uiso 1 1 d D . . . .
 H10A H 0.7324 0.9579 0.4819 0.101 Uiso 1 1 calc R . . . .
 H10B H 0.8799 0.9404 0.4877 0.101 Uiso 1 1 calc R . . . .
 C11 C 0.868(5) 0.982(4) 0.312(3) 0.084(5) Uiso 1 1 d D . . . .
 H11A H 0.9592 0.9939 0.3219 0.101 Uiso 1 1 calc R . . . .
 H11B H 0.8349 1.0257 0.2653 0.101 Uiso 1 1 calc R . . . .
 N4 N 0.809(5) 1.017(3) 0.384(2) 0.084(5) Uiso 1 1 d D . . . .
 H4C H 0.7225 1.0418 0.3659 0.101 Uiso 1 1 calc R . . . .
 H4D H 0.8562 1.0791 0.4077 0.101 Uiso 1 1 calc R . . . .
 C7 C 0.788(4) 0.589(4) 0.338(3) 0.084(5) Uiso 1 1 d D . . . .
 H7A H 0.7549 0.6009 0.2821 0.126 Uiso 1 1 calc GR . . . .
 H7B H 0.7188 0.5894 0.3716 0.126 Uiso 1 1 calc GR . . . .
 H7C H 0.8309 0.5209 0.3436 0.126 Uiso 1 1 calc GR . . . .
 C8 C 0.879(4) 0.676(2) 0.366(3) 0.084(5) Uiso 1 1 d D . . . .
 H8A H 0.9543 0.6641 0.3383 0.101 Uiso 1 1 calc R . . . .
 H8B H 0.9045 0.6641 0.4238 0.101 Uiso 1 1 calc R . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pb1 Br5 3.097(12) . ?
 Pb1 Br6 3.099(12) . ?
 Pb1 Br7 2.797(10) . ?
 Pb1 Br2 2.781(8) . ?
 Pb2 Br4 2.924(9) . ?
 Pb2 Br6 3.090(12) . ?
 Pb2 Br8 3.074(14) . ?
 Pb2 Br12 3.174(8) . ?
 Pb2 Br1 2.886(8) . ?
 Pb3 Br5 3.119(12) . ?
 Pb3 Br8 2.990(14) 1_454 ?
 Pb3 Br9 2.825(9) . ?
 Pb3 Br10 3.172(9) . ?
 Pb3 Br11 2.880(9) . ?
 Pb3 Br13 3.125(14) . ?
 Br8 Pb3 2.990(14) 1_656 ?
 N1 H1 0.9800 . ?
 N1 C6 1.49(2) . ?
 N1 C3 1.47(2) . ?
 N1 C2 1.51(2) . ?
 N5 H5 0.9800 . ?
 N5 C18 1.50(2) . ?
 N5 C15 1.50(2) . ?
 N5 C14 1.50(2) . ?
 C18 H18A 0.9700 . ?
 C18 H18B 0.9700 . ?
 C18 C17 1.50(2) . ?
 N2 H2A 0.9700 . ?
 N2 H2B 0.9700 . ?
 N2 C4 1.50(2) . ?
 N2 C5 1.50(2) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C6 C5 1.52(2) . ?
 C16 H16A 0.9700 . ?
 C16 H16B 0.9700 . ?
 C16 N6 1.50(2) . ?
 C16 C15 1.50(2) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C3 1.51(2) . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 C17 N6 1.49(2) . ?
 N6 H6C 0.9700 . ?
 N6 H6D 0.9700 . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C2 H2C 0.9700 . ?
 C2 H2D 0.9700 . ?
 C2 C1 1.53(2) . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C14 H14A 0.9700 . ?
 C14 H14B 0.9700 . ?
 C14 C13 1.51(2) . ?
 N3 H3 0.9800 . ?
 N3 C12 1.44(2) . ?
 N3 C9 1.47(2) . ?
 N3 C8 1.48(2) . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?
 C1 H1A 0.9600 . ?
 C1 H1B 0.9600 . ?
 C1 H1C 0.9600 . ?
 C12 H12A 0.9700 . ?
 C12 H12B 0.9700 . ?
 C12 C11 1.48(3) . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C9 C10 1.50(3) . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C10 N4 1.49(3) . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C11 N4 1.48(3) . ?
 N4 H4C 0.9700 . ?
 N4 H4D 0.9700 . ?
 C7 H7A 0.9600 . ?
 C7 H7B 0.9600 . ?
 C7 H7C 0.9600 . ?
 C7 C8 1.474(19) . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Br5 Pb1 Br6 177.5(2) . . ?
 Br7 Pb1 Br5 89.5(3) . . ?
 Br7 Pb1 Br6 89.8(3) . . ?
 Br2 Pb1 Br5 88.7(3) . . ?
 Br2 Pb1 Br6 88.8(3) . . ?
 Br2 Pb1 Br7 89.79(13) . . ?
 Br4 Pb2 Br6 96.2(3) . . ?
 Br4 Pb2 Br8 85.6(3) . . ?
 Br4 Pb2 Br12 175.7(3) . . ?
 Br6 Pb2 Br12 85.0(3) . . ?
 Br8 Pb2 Br6 176.6(4) . . ?
 Br8 Pb2 Br12 93.0(3) . . ?
 Br1 Pb2 Br4 86.8(3) . . ?
 Br1 Pb2 Br6 93.6(3) . . ?
 Br1 Pb2 Br8 83.6(3) . . ?
 Br1 Pb2 Br12 89.0(2) . . ?
 Br5 Pb3 Br10 86.9(3) . . ?
 Br5 Pb3 Br13 82.8(4) . . ?
 Br8 Pb3 Br5 176.8(4) 1_454 . ?
 Br8 Pb3 Br10 91.5(3) 1_454 . ?
 Br8 Pb3 Br13 100.1(4) 1_454 . ?
 Br9 Pb3 Br5 94.9(3) . . ?
 Br9 Pb3 Br8 82.4(3) . 1_454 ?
 Br9 Pb3 Br10 91.5(3) . . ?
 Br9 Pb3 Br11 83.2(3) . . ?
 Br9 Pb3 Br13 170.5(4) . . ?
 Br11 Pb3 Br5 94.7(3) . . ?
 Br11 Pb3 Br8 86.7(3) . 1_454 ?
 Br11 Pb3 Br10 174.6(3) . . ?
 Br11 Pb3 Br13 87.8(4) . . ?
 Br13 Pb3 Br10 97.5(4) . . ?
 Pb1 Br5 Pb3 177.1(4) . . ?
 Pb2 Br6 Pb1 178.6(4) . . ?
 Pb3 Br8 Pb2 173.31(17) 1_656 . ?
 C6 N1 H1 109.8 . . ?
 C6 N1 C2 114(3) . . ?
 C3 N1 H1 109.8 . . ?
 C3 N1 C6 100(3) . . ?
 C3 N1 C2 113(3) . . ?
 C2 N1 H1 109.8 . . ?
 C18 N5 H5 102.4 . . ?
 C18 N5 C15 124(3) . . ?
 C18 N5 C14 108(3) . . ?
 C15 N5 H5 102.4 . . ?
 C15 N5 C14 114(3) . . ?
 C14 N5 H5 102.4 . . ?
 N5 C18 H18A 110.3 . . ?
 N5 C18 H18B 110.3 . . ?
 N5 C18 C17 107(3) . . ?
 H18A C18 H18B 108.5 . . ?
 C17 C18 H18A 110.3 . . ?
 C17 C18 H18B 110.3 . . ?
 H2A N2 H2B 108.0 . . ?
 C4 N2 H2A 109.4 . . ?
 C4 N2 H2B 109.4 . . ?
 C4 N2 C5 111(3) . . ?
 C5 N2 H2A 109.4 . . ?
 C5 N2 H2B 109.4 . . ?
 N1 C6 H6A 108.0 . . ?
 N1 C6 H6B 108.0 . . ?
 N1 C6 C5 117(3) . . ?
 H6A C6 H6B 107.3 . . ?
 C5 C6 H6A 108.0 . . ?
 C5 C6 H6B 108.0 . . ?
 H16A C16 H16B 107.5 . . ?
 N6 C16 H16A 108.5 . . ?
 N6 C16 H16B 108.5 . . ?
 C15 C16 H16A 108.5 . . ?
 C15 C16 H16B 108.5 . . ?
 C15 C16 N6 115(3) . . ?
 N2 C4 H4A 109.5 . . ?
 N2 C4 H4B 109.5 . . ?
 N2 C4 C3 111(3) . . ?
 H4A C4 H4B 108.1 . . ?
 C3 C4 H4A 109.5 . . ?
 C3 C4 H4B 109.5 . . ?
 C18 C17 H17A 107.7 . . ?
 C18 C17 H17B 107.7 . . ?
 H17A C17 H17B 107.1 . . ?
 N6 C17 C18 119(3) . . ?
 N6 C17 H17A 107.7 . . ?
 N6 C17 H17B 107.7 . . ?
 C16 N6 H6C 108.5 . . ?
 C16 N6 H6D 108.5 . . ?
 C17 N6 C16 115(3) . . ?
 C17 N6 H6C 108.5 . . ?
 C17 N6 H6D 108.5 . . ?
 H6C N6 H6D 107.5 . . ?
 N1 C3 C4 114(3) . . ?
 N1 C3 H3A 108.8 . . ?
 N1 C3 H3B 108.8 . . ?
 C4 C3 H3A 108.8 . . ?
 C4 C3 H3B 108.8 . . ?
 H3A C3 H3B 107.7 . . ?
 N5 C15 H15A 109.9 . . ?
 N5 C15 H15B 109.9 . . ?
 C16 C15 N5 109(3) . . ?
 C16 C15 H15A 109.9 . . ?
 C16 C15 H15B 109.9 . . ?
 H15A C15 H15B 108.3 . . ?
 N1 C2 H2C 110.6 . . ?
 N1 C2 H2D 110.6 . . ?
 N1 C2 C1 106(3) . . ?
 H2C C2 H2D 108.7 . . ?
 C1 C2 H2C 110.6 . . ?
 C1 C2 H2D 110.6 . . ?
 N2 C5 C6 104(2) . . ?
 N2 C5 H5A 111.0 . . ?
 N2 C5 H5B 111.0 . . ?
 C6 C5 H5A 111.0 . . ?
 C6 C5 H5B 111.0 . . ?
 H5A C5 H5B 109.0 . . ?
 N5 C14 H14A 107.7 . . ?
 N5 C14 H14B 107.7 . . ?
 N5 C14 C13 118(3) . . ?
 H14A C14 H14B 107.1 . . ?
 C13 C14 H14A 107.7 . . ?
 C13 C14 H14B 107.7 . . ?
 C12 N3 H3 93.1 . . ?
 C12 N3 C9 118(3) . . ?
 C12 N3 C8 134(3) . . ?
 C9 N3 H3 93.1 . . ?
 C9 N3 C8 106.6(19) . . ?
 C8 N3 H3 93.1 . . ?
 C14 C13 H13A 109.5 . . ?
 C14 C13 H13B 109.5 . . ?
 C14 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 N3 C12 H12A 108.0 . . ?
 N3 C12 H12B 108.0 . . ?
 N3 C12 C11 117(4) . . ?
 H12A C12 H12B 107.2 . . ?
 C11 C12 H12A 108.0 . . ?
 C11 C12 H12B 108.0 . . ?
 N3 C9 H9A 109.1 . . ?
 N3 C9 H9B 109.1 . . ?
 N3 C9 C10 113(3) . . ?
 H9A C9 H9B 107.8 . . ?
 C10 C9 H9A 109.1 . . ?
 C10 C9 H9B 109.1 . . ?
 C9 C10 H10A 107.8 . . ?
 C9 C10 H10B 107.8 . . ?
 H10A C10 H10B 107.2 . . ?
 N4 C10 C9 118(4) . . ?
 N4 C10 H10A 107.8 . . ?
 N4 C10 H10B 107.8 . . ?
 C12 C11 H11A 108.6 . . ?
 C12 C11 H11B 108.6 . . ?
 H11A C11 H11B 107.5 . . ?
 N4 C11 C12 115(4) . . ?
 N4 C11 H11A 108.6 . . ?
 N4 C11 H11B 108.6 . . ?
 C10 N4 H4C 108.1 . . ?
 C10 N4 H4D 108.1 . . ?
 C11 N4 C10 117(4) . . ?
 C11 N4 H4C 108.1 . . ?
 C11 N4 H4D 108.1 . . ?
 H4C N4 H4D 107.3 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C8 C7 H7A 109.5 . . ?
 C8 C7 H7B 109.5 . . ?
 C8 C7 H7C 109.5 . . ?
 N3 C8 H8A 106.8 . . ?
 N3 C8 H8B 106.8 . . ?
 C7 C8 N3 122(4) . . ?
 C7 C8 H8A 106.8 . . ?
 C7 C8 H8B 106.8 . . ?
 H8A C8 H8B 106.6 . . ?

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
 N1 C6 C5 N2 -66(4) . . . . ?
 N5 C18 C17 N6 39(5) . . . . ?
 C18 N5 C15 C16 46(6) . . . . ?
 C18 N5 C14 C13 -169(3) . . . . ?
 C18 C17 N6 C16 -44(5) . . . . ?
 N2 C4 C3 N1 60(4) . . . . ?
 C6 N1 C3 C4 -60(4) . . . . ?
 C6 N1 C2 C1 174(3) . . . . ?
 C4 N2 C5 C6 54(4) . . . . ?
 N6 C16 C15 N5 -43(5) . . . . ?
 C3 N1 C6 C5 67(4) . . . . ?
 C3 N1 C2 C1 -73(4) . . . . ?
 C15 N5 C18 C17 -43(6) . . . . ?
 C15 N5 C14 C13 48(5) . . . . ?
 C15 C16 N6 C17 45(4) . . . . ?
 C2 N1 C6 C5 -172(3) . . . . ?
 C2 N1 C3 C4 179(3) . . . . ?
 C5 N2 C4 C3 -55(3) . . . . ?
 C14 N5 C18 C17 179(3) . . . . ?
 C14 N5 C15 C16 -178(4) . . . . ?
 N3 C12 C11 N4 -37(6) . . . . ?
 N3 C9 C10 N4 36(6) . . . . ?
 C12 N3 C9 C10 -40(7) . . . . ?
 C12 N3 C8 C7 -84(7) . . . . ?
 C12 C11 N4 C10 33(6) . . . . ?
 C9 N3 C12 C11 42(7) . . . . ?
 C9 N3 C8 C7 85(5) . . . . ?
 C9 C10 N4 C11 -34(6) . . . . ?
 C8 N3 C12 C11 -150(5) . . . . ?
 C8 N3 C9 C10 149(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.48(5)
 2 0.52(5)

