data_hepPbBr3
_audit_creation_date              2018-05-02
_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          '0.5(Br6 Pb2), C7 H16 N'
_chemical_formula_sum             'C7 H16 Br3 N Pb'
_chemical_formula_weight          561.13
_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            9
_space_group_name_H-M_alt         'C 1 c 1'
_space_group_name_Hall            'C -2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x, -y, z+1/2'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                    16.550(3)
_cell_length_b                    39.660(8)
_cell_length_c                    7.9623(16)
_cell_angle_alpha                 90
_cell_angle_beta                  90.00(3)
_cell_angle_gamma                 90
_cell_volume                      5226.3(18)
_cell_formula_units_Z             16
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used    5874
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      29.39
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     22.045
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3884
_exptl_absorpt_correction_T_max  0.6029
_exptl_absorpt_process_details    ?
_exptl_crystal_colour             colorless
_exptl_crystal_density_diffrn     2.853
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        needle
_exptl_crystal_F_000              4032
_exptl_crystal_size_max           0.0293
_exptl_crystal_size_mid           0.0194
_exptl_crystal_size_min           0.0143
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0756
_diffrn_reflns_av_unetI/netI      0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.855
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_k_max        47
_diffrn_reflns_limit_k_min        -47
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_number             15674
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          24.985
_diffrn_reflns_theta_min          1.972
_diffrn_ambient_temperature       293(2)
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device         '2-circle goniometer'
_diffrn_measurement_device_type    'STOE IPDS 2'
_diffrn_detector                   'image plate (34 cm diameter)'
_diffrn_detector_type              'STOE'
_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'
_reflns_Friedel_coverage          0.995
_reflns_Friedel_fraction_full     0.855
_reflns_Friedel_fraction_max      0.951
_reflns_number_gt                 4094
_reflns_number_total              8230
_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          3.313
_refine_diff_density_min          -2.538
_refine_diff_density_rms          0.530
_refine_ls_abs_structure_details
;
 Flack x determined using 1481 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack    0.02(4)
_refine_ls_extinction_coef        0.00070(9)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method      SHELXL
_refine_ls_goodness_of_fit_ref    1.044
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      248
_refine_ls_number_reflns          8230
_refine_ls_number_restraints      37
_refine_ls_R_factor_all           0.1588
_refine_ls_R_factor_gt            0.0921
_refine_ls_restrained_S_all       1.045
_refine_ls_shift/su_max           0.076
_refine_ls_shift/su_mean          0.005
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1750P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.2670
_refine_ls_wR_factor_ref          0.3147
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.43(6) 0.57(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
3. Restrained distances
 N1-C1
 1.5 with sigma of 0.02
 C1-C2
 1.5 with sigma of 0.02
 C2-C0AA
 1.5 with sigma of 0.02
 C0AA-C4
 1.5 with sigma of 0.02
 C4-C5
 1.5 with sigma of 0.02
 C5-C6
 1.5 with sigma of 0.02
 C6-C7
 1.5 with sigma of 0.02
 C7-N1
 1.5 with sigma of 0.02
 N2-C8
 1.5 with sigma of 0.02
 C8-C9
 1.5 with sigma of 0.02
 C9-C10
 1.5 with sigma of 0.02
 C10-C11
 1.5 with sigma of 0.02
 C11-C12
 1.5 with sigma of 0.02
 C12-C13
 1.5 with sigma of 0.02
 C13-C14
 1.5 with sigma of 0.02
 C14-N2
 1.5 with sigma of 0.02
 C3-C15
 1.5 with sigma of 0.02
 C15-C16
 1.5 with sigma of 0.02
 C16-C17
 1.5 with sigma of 0.02
 C17-C18
 1.5 with sigma of 0.02
 C18-C19
 1.5 with sigma of 0.02
 C19-C20
 1.5 with sigma of 0.02
 N21-C3 = N21-C20
 1.5 with sigma of 0.02
 N21-C3
 1.5 with sigma of 0.02
 N4-C22
 1.5 with sigma of 0.02
 C22-C23
 1.5 with sigma of 0.02
 C23-C24
 1.5 with sigma of 0.02
 C24-C25
 1.5 with sigma of 0.02
 C25-C26
 1.5 with sigma of 0.02
 C26-C27
 1.5 with sigma of 0.02
 C27-C28
 1.5 with sigma of 0.02
 C28-N4
 1.5 with sigma of 0.02
 C25-C27
 2.3 with sigma of 0.02
 C25-C27
 2.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(N1) = Uiso(C1) = Uiso(C2) = Uiso(C0AA) = Uiso(C4) = Uiso(C5) = Uiso(C6) =
Uiso(C7)
Uiso(N2) = Uiso(C8) = Uiso(C9) = Uiso(C10) = Uiso(C11) = Uiso(C12) = Uiso(C13)
= Uiso(C14)
Uiso(C3) = Uiso(C15) = Uiso(C16) = Uiso(C17) = Uiso(C18) = Uiso(C19) = Uiso(C20)
Uiso(N4) = Uiso(C22) = Uiso(C23) = Uiso(C24) = Uiso(C25) = Uiso(C26) =
Uiso(C27) = Uiso(C28)
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N4(H4C,H4D), C8(H8A,H8B), N21(H21A,H21B), N2(H2C,H2D), C3(H3A,
 H3B), C7(H7A,H7B), C27(H27A,H27B), C10(H10A,H10B), C4(H4A,H4B), C25(H25A,H25B),
  C20(H20A,H20B), C24(H24A,H24B), C19(H19A,H19B), C5(H5A,H5B), C11(H11A,H11B),
 C2(H2A,H2B), C6(H6A,H6B), C14(H14A,H14B), C13(H13A,H13B), C15(H15A,H15B),
 C22(H22A,H22B), C9(H9A,H9B), C12(H12A,H12B), C28(H28A,H28B), C18(H18A,H18B),
 C1(H1C,H1D), C0AA(H0AA,H0AB), C26(H26A,H26B), C17(H17A,H17B), C23(H23A,H23B),
 C16(H16A,H16B)
;
_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 -0.64611(18) -0.49779(8) -0.8371(3) 0.0528(9) Uani 1 1 d . . . . .
 Pb2 Pb -0.64619(17) -1.00204(7) -0.7794(3) 0.0397(7) Uani 1 1 d . . . . .
 Br5 Br -0.6446(5) -0.9414(2) -0.5831(9) 0.054(2) Uani 1 1 d . . . . .
 Br8 Br -0.5216(7) -0.5260(4) -0.6067(16) 0.113(6) Uani 1 1 d . . . . .
 Br9 Br -0.6438(7) -0.5585(2) -1.0357(14) 0.075(3) Uani 1 1 d . . . . .
 Br11 Br -0.7712(6) -0.5238(2) -0.6097(12) 0.068(3) Uani 1 1 d . . . . .
 Br13 Br -0.7711(6) -0.97660(19) -1.0115(13) 0.063(2) Uani 1 1 d . . . . .
 Br14 Br -0.5210(7) -1.0254(3) -0.5120(15) 0.111(5) Uani 1 1 d . . . . .
 Pb3 Pb -0.3937(2) -0.74970(8) -0.8079(4) 0.0666(12) Uani 1 1 d . . . . .
 Br7 Br -0.3939(8) -0.6911(2) -0.5699(18) 0.078(2) Uani 1 1 d . . . . .
 Br10 Br -0.3942(8) -0.8084(2) -1.0615(18) 0.080(3) Uani 1 1 d . . . . .
 Br17 Br -0.2716(9) -0.7752(4) -0.532(3) 0.168(9) Uani 1 1 d . . . . .
 Br18 Br -0.5210(7) -0.7745(2) -0.590(3) 0.124(6) Uani 1 1 d . . . . .
 Pb0A Pb -0.3974(3) -0.74956(11) -0.3075(5) 0.0929(17) Uani 1 1 d . . . . .
 Br2 Br -0.5216(7) -0.7254(2) -1.034(3) 0.127(7) Uani 1 1 d . . . . .
 N1 N -0.123(4) -0.6996(15) -0.498(6) 0.067(7) Uiso 1 1 d D . . . .
 H1A H -0.1208 -0.7231 -0.4643 0.081 Uiso 1 1 calc R . . . .
 H1B H -0.0679 -0.6910 -0.4866 0.081 Uiso 1 1 calc R . . . .
 N4 N -0.621(5) -0.6978(18) -0.623(8) 0.090(9) Uiso 1 1 d D . . . .
 H4C H -0.5666 -0.6906 -0.6473 0.107 Uiso 1 1 calc R . . . .
 H4D H -0.6264 -0.7207 -0.6644 0.107 Uiso 1 1 calc R . . . .
 C8 C -0.372(5) -0.9488(18) -0.488(7) 0.073(7) Uiso 1 1 d D . . . .
 H8A H -0.3147 -0.9458 -0.4652 0.087 Uiso 1 1 calc R . . . .
 H8B H -0.3864 -0.9715 -0.4534 0.087 Uiso 1 1 calc R . . . .
 N21 N -0.373(3) -0.5508(11) -1.143(6) 0.047(11) Uiso 1 1 d D . . . .
 H21A H -0.3175 -0.5551 -1.1799 0.056 Uiso 1 1 calc R . . . .
 H21B H -0.3842 -0.5274 -1.1673 0.056 Uiso 1 1 calc R . . . .
 N2 N -0.385(4) -0.9457(16) -0.672(7) 0.073(7) Uiso 1 1 d D . . . .
 H2C H -0.4437 -0.9466 -0.6822 0.087 Uiso 1 1 calc R . . . .
 H2D H -0.3663 -0.9671 -0.7154 0.087 Uiso 1 1 calc R . . . .
 C3 C -0.375(7) -0.555(2) -0.956(6) 0.102(12) Uiso 1 1 d D . . . .
 H3A H -0.3193 -0.5515 -0.9229 0.123 Uiso 1 1 calc R . . . .
 H3B H -0.4040 -0.5355 -0.9182 0.123 Uiso 1 1 calc R . . . .
 C7 C -0.141(5) -0.6995(16) -0.681(7) 0.067(7) Uiso 1 1 d D . . . .
 H7A H -0.1761 -0.7187 -0.6979 0.081 Uiso 1 1 calc R . . . .
 H7B H -0.0900 -0.7054 -0.7346 0.081 Uiso 1 1 calc R . . . .
 C27 C -0.656(6) -0.6395(16) -0.738(8) 0.090(9) Uiso 1 1 d D . . . .
 H27A H -0.6261 -0.6391 -0.8426 0.107 Uiso 1 1 calc R . . . .
 H27B H -0.7085 -0.6300 -0.7668 0.107 Uiso 1 1 calc R . . . .
 C10 C -0.403(6) -0.8871(13) -0.353(8) 0.073(7) Uiso 1 1 d D . . . .
 H10A H -0.4426 -0.8788 -0.2727 0.087 Uiso 1 1 calc R . . . .
 H10B H -0.3502 -0.8846 -0.3020 0.087 Uiso 1 1 calc R . . . .
 C4 C -0.138(5) -0.6138(15) -0.649(6) 0.067(7) Uiso 1 1 d D . . . .
 H4A H -0.1834 -0.5987 -0.6352 0.081 Uiso 1 1 calc R . . . .
 H4B H -0.0930 -0.5999 -0.6859 0.081 Uiso 1 1 calc R . . . .
 C25 C -0.623(6) -0.619(2) -0.463(7) 0.090(9) Uiso 1 1 d D . . . .
 H25A H -0.5719 -0.6308 -0.4432 0.107 Uiso 1 1 calc R . . . .
 H25B H -0.6161 -0.5973 -0.4094 0.107 Uiso 1 1 calc R . . . .
 C20 C -0.428(5) -0.5720(19) -1.250(13) 0.102(12) Uiso 1 1 d D . . . .
 H20A H -0.4793 -0.5732 -1.1921 0.123 Uiso 1 1 calc R . . . .
 H20B H -0.4369 -0.5598 -1.3534 0.123 Uiso 1 1 calc R . . . .
 C24 C -0.680(5) -0.6370(16) -0.348(11) 0.090(9) Uiso 1 1 d D . . . .
 H24A H -0.7339 -0.6299 -0.3781 0.107 Uiso 1 1 calc R . . . .
 H24B H -0.6696 -0.6287 -0.2353 0.107 Uiso 1 1 calc R . . . .
 C19 C -0.405(7) -0.6074(19) -1.297(10) 0.102(12) Uiso 1 1 d D . . . .
 H19A H -0.3652 -0.6066 -1.3862 0.123 Uiso 1 1 calc R . . . .
 H19B H -0.4525 -0.6188 -1.3403 0.123 Uiso 1 1 calc R . . . .
 C5 C -0.159(5) -0.6354(12) -0.796(8) 0.067(7) Uiso 1 1 d D . . . .
 H5A H -0.2057 -0.6251 -0.8477 0.081 Uiso 1 1 calc R . . . .
 H5B H -0.1146 -0.6326 -0.8758 0.081 Uiso 1 1 calc R . . . .
 C11 C -0.407(5) -0.8657(17) -0.506(7) 0.073(7) Uiso 1 1 d D . . . .
 H11A H -0.3513 -0.8621 -0.5412 0.087 Uiso 1 1 calc R . . . .
 H11B H -0.4274 -0.8440 -0.4707 0.087 Uiso 1 1 calc R . . . .
 C2 C -0.162(5) -0.6447(13) -0.343(8) 0.067(7) Uiso 1 1 d D . . . .
 H2A H -0.1343 -0.6413 -0.2368 0.081 Uiso 1 1 calc R . . . .
 H2B H -0.2151 -0.6349 -0.3330 0.081 Uiso 1 1 calc R . . . .
 C6 C -0.176(5) -0.6721(12) -0.790(9) 0.067(7) Uiso 1 1 d D . . . .
 H6A H -0.1667 -0.6799 -0.9038 0.081 Uiso 1 1 calc R . . . .
 H6B H -0.2334 -0.6736 -0.7716 0.081 Uiso 1 1 calc R . . . .
 C14 C -0.361(4) -0.9212(15) -0.805(9) 0.073(7) Uiso 1 1 d D . . . .
 H14A H -0.3085 -0.9119 -0.7797 0.087 Uiso 1 1 calc R . . . .
 H14B H -0.3584 -0.9325 -0.9127 0.087 Uiso 1 1 calc R . . . .
 C13 C -0.422(5) -0.8936(17) -0.813(8) 0.073(7) Uiso 1 1 d D . . . .
 H13A H -0.4686 -0.9026 -0.8708 0.087 Uiso 1 1 calc R . . . .
 H13B H -0.3994 -0.8763 -0.8852 0.087 Uiso 1 1 calc R . . . .
 C15 C -0.402(6) -0.5820(18) -0.835(11) 0.102(12) Uiso 1 1 d D . . . .
 H15A H -0.3663 -0.5808 -0.7393 0.123 Uiso 1 1 calc R . . . .
 H15B H -0.4552 -0.5751 -0.7950 0.123 Uiso 1 1 calc R . . . .
 C22 C -0.629(6) -0.699(2) -0.435(8) 0.090(9) Uiso 1 1 d D . . . .
 H22A H -0.5750 -0.6979 -0.3893 0.107 Uiso 1 1 calc R . . . .
 H22B H -0.6492 -0.7217 -0.4077 0.107 Uiso 1 1 calc R . . . .
 C9 C -0.418(5) -0.9242(14) -0.382(9) 0.073(7) Uiso 1 1 d D . . . .
 H9A H -0.4196 -0.9341 -0.2704 0.087 Uiso 1 1 calc R . . . .
 H9B H -0.4735 -0.9254 -0.4232 0.087 Uiso 1 1 calc R . . . .
 C12 C -0.453(4) -0.8758(19) -0.660(7) 0.073(7) Uiso 1 1 d D . . . .
 H12A H -0.4978 -0.8895 -0.6199 0.087 Uiso 1 1 calc R . . . .
 H12B H -0.4777 -0.8551 -0.7017 0.087 Uiso 1 1 calc R . . . .
 C28 C -0.677(5) -0.6763(15) -0.725(12) 0.090(9) Uiso 1 1 d D . . . .
 H28A H -0.7306 -0.6781 -0.6779 0.107 Uiso 1 1 calc R . . . .
 H28B H -0.6788 -0.6855 -0.8377 0.107 Uiso 1 1 calc R . . . .
 C18 C -0.371(7) -0.627(2) -1.152(10) 0.102(12) Uiso 1 1 d D . . . .
 H18A H -0.4147 -0.6437 -1.1387 0.123 Uiso 1 1 calc R . . . .
 H18B H -0.3297 -0.6399 -1.2114 0.123 Uiso 1 1 calc R . . . .
 C1 C -0.172(4) -0.6818(13) -0.369(8) 0.067(7) Uiso 1 1 d D . . . .
 H1C H -0.1609 -0.6927 -0.2618 0.081 Uiso 1 1 calc R . . . .
 H1D H -0.2280 -0.6859 -0.3949 0.081 Uiso 1 1 calc R . . . .
 C0AA C -0.116(4) -0.6253(18) -0.476(7) 0.067(7) Uiso 1 1 d D . . . .
 H0AA H -0.0997 -0.6048 -0.4194 0.081 Uiso 1 1 calc R . . . .
 H0AB H -0.0669 -0.6382 -0.4919 0.081 Uiso 1 1 calc R . . . .
 C26 C -0.619(6) -0.6108(16) -0.646(8) 0.090(9) Uiso 1 1 d D . . . .
 H26A H -0.6476 -0.5901 -0.6687 0.107 Uiso 1 1 calc R . . . .
 H26B H -0.5628 -0.6079 -0.6809 0.107 Uiso 1 1 calc R . . . .
 C17 C -0.337(5) -0.629(3) -0.979(9) 0.102(12) Uiso 1 1 d D . . . .
 H17A H -0.2920 -0.6134 -0.9647 0.123 Uiso 1 1 calc R . . . .
 H17B H -0.3192 -0.6516 -0.9498 0.123 Uiso 1 1 calc R . . . .
 C23 C -0.680(6) -0.6747(16) -0.339(11) 0.090(9) Uiso 1 1 d D . . . .
 H23A H -0.7357 -0.6811 -0.3633 0.107 Uiso 1 1 calc R . . . .
 H23B H -0.6714 -0.6800 -0.2220 0.107 Uiso 1 1 calc R . . . .
 C16 C -0.410(6) -0.618(2) -0.880(13) 0.102(12) Uiso 1 1 d D . . . .
 H16A H -0.4580 -0.6221 -0.9459 0.123 Uiso 1 1 calc R . . . .
 H16B H -0.4136 -0.6319 -0.7785 0.123 Uiso 1 1 calc R . . . .
 Br0A Br -0.2709(8) -0.7252(5) -1.095(3) 0.173(10) Uani 1 1 d . . . . .


_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 Br8 2.977(13) . ?
 Pb1 Br8 3.123(12) 2_544 ?
 Pb1 Br9 2.881(10) . ?
 Pb1 Br11 2.936(9) . ?
 Pb1 Br11 3.119(11) 2_544 ?
 Pb2 Br5 2.869(8) . ?
 Pb2 Br13 2.951(8) . ?
 Pb2 Br13 3.090(12) 2_535 ?
 Pb2 Br14 3.113(10) . ?
 Pb2 Br14 2.985(14) 2_534 ?
 Br8 Pb1 3.123(11) 2_545 ?
 Br11 Pb1 3.119(11) 2_545 ?
 Br13 Pb2 3.090(11) 2_534 ?
 Br14 Pb2 2.985(14) 2_535 ?
 Pb3 Br7 2.998(11) . ?
 Pb3 Br10 3.081(10) . ?
 Pb3 Br17 3.151(16) . ?
 Pb3 Br18 2.899(14) . ?
 Pb3 Br2 2.941(12) . ?
 Pb3 Br0A 3.212(18) . ?
 Br7 Pb0A 3.120(12) . ?
 Br10 Pb0A 3.046(12) 1_554 ?
 Br17 Pb0A 2.93(2) . ?
 Br18 Pb0A 3.200(18) . ?
 Pb0A Br10 3.046(12) 1_556 ?
 Pb0A Br2 3.15(2) 1_556 ?
 Pb0A Br0A 2.857(18) 1_556 ?
 Br2 Pb0A 3.146(19) 1_554 ?
 N1 H1A 0.9700 . ?
 N1 H1B 0.9700 . ?
 N1 C7 1.49(3) . ?
 N1 C1 1.49(3) . ?
 N4 H4C 0.9700 . ?
 N4 H4D 0.9700 . ?
 N4 C22 1.50(3) . ?
 N4 C28 1.50(3) . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?
 C8 N2 1.49(3) . ?
 C8 C9 1.50(3) . ?
 N21 H21A 0.9700 . ?
 N21 H21B 0.9700 . ?
 N21 C3 1.503(19) . ?
 N21 C20 1.50(3) . ?
 N2 H2C 0.9700 . ?
 N2 H2D 0.9700 . ?
 N2 C14 1.49(3) . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C3 C15 1.50(3) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C7 C6 1.50(3) . ?
 C27 H27A 0.9700 . ?
 C27 H27B 0.9700 . ?
 C27 C28 1.50(3) . ?
 C27 C26 1.49(3) . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C10 C11 1.49(3) . ?
 C10 C9 1.51(3) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C5 1.49(3) . ?
 C4 C0AA 1.50(3) . ?
 C25 H25A 0.9700 . ?
 C25 H25B 0.9700 . ?
 C25 C24 1.49(3) . ?
 C25 C26 1.50(3) . ?
 C20 H20A 0.9700 . ?
 C20 H20B 0.9700 . ?
 C20 C19 1.50(3) . ?
 C24 H24A 0.9700 . ?
 C24 H24B 0.9700 . ?
 C24 C23 1.50(3) . ?
 C19 H19A 0.9700 . ?
 C19 H19B 0.9700 . ?
 C19 C18 1.51(3) . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C5 C6 1.49(3) . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C11 C12 1.51(3) . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C2 C1 1.50(3) . ?
 C2 C0AA 1.51(3) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C14 H14A 0.9700 . ?
 C14 H14B 0.9700 . ?
 C14 C13 1.49(3) . ?
 C13 H13A 0.9700 . ?
 C13 H13B 0.9700 . ?
 C13 C12 1.50(3) . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C15 C16 1.49(3) . ?
 C22 H22A 0.9700 . ?
 C22 H22B 0.9700 . ?
 C22 C23 1.50(3) . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C12 H12A 0.9700 . ?
 C12 H12B 0.9700 . ?
 C28 H28A 0.9700 . ?
 C28 H28B 0.9700 . ?
 C18 H18A 0.9700 . ?
 C18 H18B 0.9700 . ?
 C18 C17 1.49(3) . ?
 C1 H1C 0.9700 . ?
 C1 H1D 0.9700 . ?
 C0AA H0AA 0.9700 . ?
 C0AA H0AB 0.9700 . ?
 C26 H26A 0.9700 . ?
 C26 H26B 0.9700 . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 C17 C16 1.50(3) . ?
 C23 H23A 0.9700 . ?
 C23 H23B 0.9700 . ?
 C16 H16A 0.9700 . ?
 C16 H16B 0.9700 . ?
 Br0A Pb0A 2.857(17) 1_554 ?

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
 Br8 Pb1 Br8 94.6(4) . 2_544 ?
 Br8 Pb1 Br11 172.4(3) . 2_544 ?
 Br9 Pb1 Br8 82.3(4) . 2_544 ?
 Br9 Pb1 Br8 90.8(3) . . ?
 Br9 Pb1 Br11 81.7(2) . 2_544 ?
 Br9 Pb1 Br11 93.1(3) . . ?
 Br11 Pb1 Br8 174.4(3) . 2_544 ?
 Br11 Pb1 Br8 88.6(4) . . ?
 Br11 Pb1 Br8 82.9(3) 2_544 2_544 ?
 Br11 Pb1 Br11 93.3(3) . 2_544 ?
 Br5 Pb2 Br13 93.5(3) . . ?
 Br5 Pb2 Br13 81.9(2) . 2_535 ?
 Br5 Pb2 Br14 91.5(3) . 2_534 ?
 Br5 Pb2 Br14 82.6(3) . . ?
 Br13 Pb2 Br13 93.3(3) . 2_535 ?
 Br13 Pb2 Br14 83.8(3) 2_535 . ?
 Br13 Pb2 Br14 88.5(3) . 2_534 ?
 Br13 Pb2 Br14 175.4(4) . . ?
 Br14 Pb2 Br13 173.3(2) 2_534 2_535 ?
 Br14 Pb2 Br14 94.1(4) 2_534 . ?
 Pb1 Br8 Pb1 81.5(3) . 2_545 ?
 Pb1 Br11 Pb1 82.3(2) . 2_545 ?
 Pb2 Br13 Pb2 82.5(2) . 2_534 ?
 Pb2 Br14 Pb2 81.6(3) 2_535 . ?
 Br7 Pb3 Br10 178.2(3) . . ?
 Br7 Pb3 Br17 79.0(5) . . ?
 Br7 Pb3 Br0A 102.6(5) . . ?
 Br10 Pb3 Br17 102.4(5) . . ?
 Br10 Pb3 Br0A 76.3(5) . . ?
 Br17 Pb3 Br0A 100.8(4) . . ?
 Br18 Pb3 Br7 83.4(4) . . ?
 Br18 Pb3 Br10 97.7(4) . . ?
 Br18 Pb3 Br17 86.6(5) . . ?
 Br18 Pb3 Br2 87.3(5) . . ?
 Br18 Pb3 Br0A 171.2(5) . . ?
 Br2 Pb3 Br7 97.6(4) . . ?
 Br2 Pb3 Br10 81.1(4) . . ?
 Br2 Pb3 Br17 173.4(5) . . ?
 Br2 Pb3 Br0A 85.4(5) . . ?
 Pb3 Br7 Pb0A 81.3(2) . . ?
 Pb0A Br10 Pb3 81.0(2) 1_554 . ?
 Pb0A Br17 Pb3 81.8(3) . . ?
 Pb3 Br18 Pb0A 81.4(3) . . ?
 Br7 Pb0A Br18 76.7(3) . . ?
 Br7 Pb0A Br2 104.4(4) . 1_556 ?
 Br10 Pb0A Br7 177.2(4) 1_556 . ?
 Br10 Pb0A Br18 103.1(3) 1_556 . ?
 Br10 Pb0A Br2 78.4(3) 1_556 1_556 ?
 Br17 Pb0A Br7 80.6(3) . . ?
 Br17 Pb0A Br10 96.6(4) . 1_556 ?
 Br17 Pb0A Br18 85.2(5) . . ?
 Br17 Pb0A Br2 173.8(4) . 1_556 ?
 Br2 Pb0A Br18 99.4(3) 1_556 . ?
 Br0A Pb0A Br7 97.6(3) 1_556 . ?
 Br0A Pb0A Br10 82.3(3) 1_556 1_556 ?
 Br0A Pb0A Br17 87.6(7) 1_556 . ?
 Br0A Pb0A Br18 171.5(5) 1_556 . ?
 Br0A Pb0A Br2 88.1(5) 1_556 1_556 ?
 Pb3 Br2 Pb0A 81.6(3) . 1_554 ?
 H1A N1 H1B 106.4 . . ?
 C7 N1 H1A 106.2 . . ?
 C7 N1 H1B 106.2 . . ?
 C1 N1 H1A 106.2 . . ?
 C1 N1 H1B 106.2 . . ?
 C1 N1 C7 125(6) . . ?
 H4C N4 H4D 106.8 . . ?
 C22 N4 H4C 107.1 . . ?
 C22 N4 H4D 107.1 . . ?
 C28 N4 H4C 107.2 . . ?
 C28 N4 H4D 107.1 . . ?
 C28 N4 C22 121(7) . . ?
 H8A C8 H8B 107.5 . . ?
 N2 C8 H8A 108.5 . . ?
 N2 C8 H8B 108.6 . . ?
 N2 C8 C9 115(6) . . ?
 C9 C8 H8A 108.5 . . ?
 C9 C8 H8B 108.5 . . ?
 H21A N21 H21B 107.1 . . ?
 C3 N21 H21A 107.7 . . ?
 C3 N21 H21B 107.7 . . ?
 C3 N21 C20 118(7) . . ?
 C20 N21 H21A 107.7 . . ?
 C20 N21 H21B 107.7 . . ?
 C8 N2 H2C 103.3 . . ?
 C8 N2 H2D 103.3 . . ?
 C8 N2 C14 136(7) . . ?
 H2C N2 H2D 105.2 . . ?
 C14 N2 H2C 103.3 . . ?
 C14 N2 H2D 103.3 . . ?
 N21 C3 H3A 103.0 . . ?
 N21 C3 H3B 102.9 . . ?
 H3A C3 H3B 105.1 . . ?
 C15 C3 N21 137(8) . . ?
 C15 C3 H3A 103.0 . . ?
 C15 C3 H3B 102.9 . . ?
 N1 C7 H7A 104.8 . . ?
 N1 C7 H7B 104.8 . . ?
 N1 C7 C6 130(6) . . ?
 H7A C7 H7B 105.8 . . ?
 C6 C7 H7A 104.8 . . ?
 C6 C7 H7B 104.8 . . ?
 H27A C27 H27B 104.5 . . ?
 C28 C27 H27A 101.0 . . ?
 C28 C27 H27B 101.1 . . ?
 C26 C27 H27A 100.9 . . ?
 C26 C27 H27B 101.4 . . ?
 C26 C27 C28 143(6) . . ?
 H10A C10 H10B 107.5 . . ?
 C11 C10 H10A 108.6 . . ?
 C11 C10 H10B 108.4 . . ?
 C11 C10 C9 115(6) . . ?
 C9 C10 H10A 108.5 . . ?
 C9 C10 H10B 108.5 . . ?
 H4A C4 H4B 106.1 . . ?
 C5 C4 H4A 105.4 . . ?
 C5 C4 H4B 105.5 . . ?
 C5 C4 C0AA 127(6) . . ?
 C0AA C4 H4A 105.4 . . ?
 C0AA C4 H4B 105.5 . . ?
 H25A C25 H25B 105.1 . . ?
 C24 C25 H25A 103.0 . . ?
 C24 C25 H25B 102.9 . . ?
 C24 C25 C26 137(7) . . ?
 C26 C25 H25A 102.7 . . ?
 C26 C25 H25B 103.1 . . ?
 N21 C20 H20A 107.1 . . ?
 N21 C20 H20B 107.1 . . ?
 H20A C20 H20B 106.8 . . ?
 C19 C20 N21 121(7) . . ?
 C19 C20 H20A 107.1 . . ?
 C19 C20 H20B 107.1 . . ?
 C25 C24 H24A 107.3 . . ?
 C25 C24 H24B 107.2 . . ?
 C25 C24 C23 120(7) . . ?
 H24A C24 H24B 106.9 . . ?
 C23 C24 H24A 107.2 . . ?
 C23 C24 H24B 107.2 . . ?
 C20 C19 H19A 108.9 . . ?
 C20 C19 H19B 108.9 . . ?
 C20 C19 C18 113(8) . . ?
 H19A C19 H19B 107.8 . . ?
 C18 C19 H19A 109.0 . . ?
 C18 C19 H19B 108.9 . . ?
 C4 C5 H5A 106.1 . . ?
 C4 C5 H5B 105.9 . . ?
 H5A C5 H5B 106.3 . . ?
 C6 C5 C4 125(6) . . ?
 C6 C5 H5A 106.0 . . ?
 C6 C5 H5B 105.9 . . ?
 C10 C11 H11A 106.8 . . ?
 C10 C11 H11B 106.6 . . ?
 C10 C11 C12 123(6) . . ?
 H11A C11 H11B 106.6 . . ?
 C12 C11 H11A 106.7 . . ?
 C12 C11 H11B 106.6 . . ?
 H2A C2 H2B 107.2 . . ?
 C1 C2 H2A 107.9 . . ?
 C1 C2 H2B 107.9 . . ?
 C1 C2 C0AA 118(6) . . ?
 C0AA C2 H2A 107.9 . . ?
 C0AA C2 H2B 107.9 . . ?
 C7 C6 H6A 104.5 . . ?
 C7 C6 H6B 104.5 . . ?
 C5 C6 C7 131(6) . . ?
 C5 C6 H6A 104.5 . . ?
 C5 C6 H6B 104.5 . . ?
 H6A C6 H6B 105.7 . . ?
 N2 C14 H14A 109.8 . . ?
 N2 C14 H14B 109.8 . . ?
 H14A C14 H14B 108.3 . . ?
 C13 C14 N2 109(6) . . ?
 C13 C14 H14A 109.8 . . ?
 C13 C14 H14B 109.9 . . ?
 C14 C13 H13A 106.5 . . ?
 C14 C13 H13B 106.5 . . ?
 C14 C13 C12 123(6) . . ?
 H13A C13 H13B 106.5 . . ?
 C12 C13 H13A 106.5 . . ?
 C12 C13 H13B 106.5 . . ?
 C3 C15 H15A 106.4 . . ?
 C3 C15 H15B 106.5 . . ?
 H15A C15 H15B 106.5 . . ?
 C16 C15 C3 124(9) . . ?
 C16 C15 H15A 106.4 . . ?
 C16 C15 H15B 106.4 . . ?
 N4 C22 H22A 106.9 . . ?
 N4 C22 H22B 106.9 . . ?
 N4 C22 C23 122(7) . . ?
 H22A C22 H22B 106.7 . . ?
 C23 C22 H22A 106.9 . . ?
 C23 C22 H22B 106.9 . . ?
 C8 C9 C10 129(7) . . ?
 C8 C9 H9A 105.0 . . ?
 C8 C9 H9B 105.0 . . ?
 C10 C9 H9A 105.0 . . ?
 C10 C9 H9B 105.0 . . ?
 H9A C9 H9B 105.8 . . ?
 C11 C12 H12A 105.5 . . ?
 C11 C12 H12B 105.5 . . ?
 C13 C12 C11 127(7) . . ?
 C13 C12 H12A 105.4 . . ?
 C13 C12 H12B 105.5 . . ?
 H12A C12 H12B 106.0 . . ?
 N4 C28 C27 117(7) . . ?
 N4 C28 H28A 108.1 . . ?
 N4 C28 H28B 108.0 . . ?
 C27 C28 H28A 108.0 . . ?
 C27 C28 H28B 108.1 . . ?
 H28A C28 H28B 107.3 . . ?
 C19 C18 H18A 99.1 . . ?
 C19 C18 H18B 99.0 . . ?
 H18A C18 H18B 103.9 . . ?
 C17 C18 C19 150(9) . . ?
 C17 C18 H18A 99.0 . . ?
 C17 C18 H18B 99.0 . . ?
 N1 C1 C2 120(6) . . ?
 N1 C1 H1C 107.3 . . ?
 N1 C1 H1D 107.3 . . ?
 C2 C1 H1C 107.3 . . ?
 C2 C1 H1D 107.3 . . ?
 H1C C1 H1D 106.9 . . ?
 C4 C0AA C2 133(7) . . ?
 C4 C0AA H0AA 104.0 . . ?
 C4 C0AA H0AB 103.9 . . ?
 C2 C0AA H0AA 104.0 . . ?
 C2 C0AA H0AB 104.0 . . ?
 H0AA C0AA H0AB 105.5 . . ?
 C27 C26 C25 107(2) . . ?
 C27 C26 H26A 110.0 . . ?
 C27 C26 H26B 110.6 . . ?
 C25 C26 H26A 110.1 . . ?
 C25 C26 H26B 110.6 . . ?
 H26A C26 H26B 108.6 . . ?
 C18 C17 H17A 111.8 . . ?
 C18 C17 H17B 111.9 . . ?
 C18 C17 C16 99(8) . . ?
 H17A C17 H17B 109.6 . . ?
 C16 C17 H17A 111.8 . . ?
 C16 C17 H17B 111.9 . . ?
 C24 C23 C22 129(8) . . ?
 C24 C23 H23A 105.1 . . ?
 C24 C23 H23B 105.1 . . ?
 C22 C23 H23A 105.1 . . ?
 C22 C23 H23B 105.1 . . ?
 H23A C23 H23B 105.9 . . ?
 C15 C16 C17 109(8) . . ?
 C15 C16 H16A 109.8 . . ?
 C15 C16 H16B 109.8 . . ?
 C17 C16 H16A 109.8 . . ?
 C17 C16 H16B 109.8 . . ?
 H16A C16 H16B 108.2 . . ?
 Pb0A Br0A Pb3 81.7(3) 1_554 . ?

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 C7 C6 C5 43(14) . . . . ?
 N4 C22 C23 C24 -51(15) . . . . ?
 C8 N2 C14 C13 -87(10) . . . . ?
 N21 C3 C15 C16 24(21) . . . . ?
 N21 C20 C19 C18 44(14) . . . . ?
 N2 C8 C9 C10 -76(11) . . . . ?
 N2 C14 C13 C12 47(10) . . . . ?
 C3 N21 C20 C19 -82(12) . . . . ?
 C3 C15 C16 C17 44(14) . . . . ?
 C7 N1 C1 C2 -79(9) . . . . ?
 C10 C11 C12 C13 -95(11) . . . . ?
 C4 C5 C6 C7 -35(14) . . . . ?
 C25 C24 C23 C22 0(15) . . . . ?
 C20 N21 C3 C15 21(18) . . . . ?
 C20 C19 C18 C17 -15(26) . . . . ?
 C24 C25 C26 C27 -35(14) . . . . ?
 C19 C18 C17 C16 67(22) . . . . ?
 C5 C4 C0AA C2 -62(13) . . . . ?
 C11 C10 C9 C8 61(12) . . . . ?
 C14 C13 C12 C11 39(13) . . . . ?
 C22 N4 C28 C27 82(11) . . . . ?
 C9 C8 N2 C14 73(11) . . . . ?
 C9 C10 C11 C12 24(12) . . . . ?
 C28 N4 C22 C23 -13(13) . . . . ?
 C28 C27 C26 C25 -23(18) . . . . ?
 C18 C17 C16 C15 -100(10) . . . . ?
 C1 N1 C7 C6 35(12) . . . . ?
 C1 C2 C0AA C4 75(11) . . . . ?
 C0AA C4 C5 C6 11(14) . . . . ?
 C0AA C2 C1 N1 14(10) . . . . ?
 C26 C27 C28 N4 -32(19) . . . . ?
 C26 C25 C24 C23 80(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.43(6)
 2 0.57(6)

