data_hexPbBr3
_audit_creation_date              2018-05-01
_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.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          '0.5(Br6 Pb2), C6 H14 N'
_chemical_formula_sum             'C6 H14 Br3 N Pb'
_chemical_formula_weight          547.10
_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'
 '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'

_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            4
_space_group_name_H-M_alt         'P 1 21 1'
_space_group_name_Hall            'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                    7.9457(4)
_cell_length_b                    16.1647(9)
_cell_length_c                    37.860(2)
_cell_angle_alpha                 90
_cell_angle_beta                  89.9990(10)
_cell_angle_gamma                 90
_cell_volume                      4862.7(5)
_cell_formula_units_Z             16
_cell_measurement_reflns_used     9195
_cell_measurement_temperature     250(2)
_cell_measurement_theta_max       27.45
_cell_measurement_theta_min       2.74
_shelx_estimated_absorpt_T_max    0.335
_shelx_estimated_absorpt_T_min    0.023
_exptl_absorpt_coefficient_mu     23.690
_exptl_absorpt_correction_T_max   0.36942
_exptl_absorpt_correction_T_min   0.02950 
_exptl_absorpt_correction_type    'numerical'
_exptl_absorpt_process_details    ?
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     2.989
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        'needle'
_exptl_crystal_F_000              3904
_exptl_crystal_size_max           0.656
_exptl_crystal_size_mid           0.125
_exptl_crystal_size_min           0.059
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0401
_diffrn_reflns_av_unetI/netI      0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_l_max        49
_diffrn_reflns_limit_l_min        -48
_diffrn_reflns_number             44028
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          27.467
_diffrn_reflns_theta_min          1.076
_diffrn_ambient_temperature       249.99
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.882
_reflns_Friedel_fraction_full     0.956
_reflns_Friedel_fraction_max      0.944
_reflns_number_gt                 10912
_reflns_number_total              21686
_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     'XT (Sheldrick, 2015)'
_refine_diff_density_max          2.159
_refine_diff_density_min          -2.275
_refine_diff_density_rms          0.251
_refine_ls_abs_structure_details
;
 Flack x determined using 4123 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack    0.486(14)
_refine_ls_extinction_coef        0.000097(13)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method      SHELXL
_refine_ls_goodness_of_fit_ref    1.101
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      465
_refine_ls_number_reflns          21686
_refine_ls_number_restraints      42
_refine_ls_R_factor_all           0.1117
_refine_ls_R_factor_gt            0.0500
_refine_ls_restrained_S_all       1.102
_refine_ls_shift/su_max           0.037
_refine_ls_shift/su_mean          0.003
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+21.2640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1378
_refine_ls_wR_factor_ref          0.1639
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C2-C3
 1.5 with sigma of 0.02
 C3-C4
 1.5 with sigma of 0.02
 N2-C7
 1.5 with sigma of 0.02
 C7-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-N2
 1.5 with sigma of 0.02
 N3-C13
 1.5 with sigma of 0.02
 C13-C14
 1.5 with sigma of 0.02
 C14-C15
 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
 N3-C18
 1.5 with sigma of 0.02
 N4-C19
 1.5 with sigma of 0.02
 C19-C20
 1.5 with sigma of 0.02
 C20-C21
 1.5 with sigma of 0.02
 C20-C21
 1.5 with sigma of 0.02
 C21-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-N4
 1.5 with sigma of 0.02
 N7-C37
 1.5 with sigma of 0.02
 C37-C38
 1.5 with sigma of 0.02
 C38-C39
 1.5 with sigma of 0.02
 C39-C40
 1.5 with sigma of 0.02
 C40-C41
 1.5 with sigma of 0.02
 C41-C42
 1.5 with sigma of 0.02
 C42-N7
 1.5 with sigma of 0.02
 N8-C43
 1.5 with sigma of 0.02
 C43-C44
 1.5 with sigma of 0.02
 C44-C45
 1.5 with sigma of 0.02
 C45-C46
 1.5 with sigma of 0.02
 C46-C47
 1.5 with sigma of 0.02
 C47-C48
 1.5 with sigma of 0.02
 C48-N8
 1.5 with sigma of 0.02
 N9-C55
 1.5 with sigma of 0.02
 C55-C56
 1.5 with sigma of 0.02
 C58-C59
 1.5 with sigma of 0.02
 C59-C60
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(N1) = Uiso(N2) = Uiso(N3) = Uiso(N4) = Uiso(N7) = Uiso(N8) = Uiso(C2) =
Uiso(C3) = Uiso(C4) = Uiso(C7) = Uiso(C8) = Uiso(C9) = Uiso(C10) = Uiso(C11) =
Uiso(C12) = Uiso(C13) = Uiso(C14) = Uiso(C15) = Uiso(C16) = Uiso(C17) =
Uiso(C18) = Uiso(C19) = Uiso(C20) = Uiso(C21) = Uiso(C22) = Uiso(C23) =
Uiso(C24) = Uiso(C37) = Uiso(C38) = Uiso(C39) = Uiso(C40) = Uiso(C41) =
Uiso(C42) = Uiso(C43) = Uiso(C44) = Uiso(C45) = Uiso(C46) = Uiso(C47) =
Uiso(C48)
Uiso(N9) = Uiso(C55) = Uiso(C56) = Uiso(C58) = Uiso(C59) = Uiso(C60)
Uiso(N10) = Uiso(C49) = Uiso(C50) = Uiso(C51) = Uiso(C52) = Uiso(C53) =
Uiso(C54)
Uiso(N9) = Uiso(C55) = Uiso(C56) = Uiso(C58) = Uiso(C59) = Uiso(C60)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), N2(H2C,H2D), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 N3(H3C,H3D), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), N4(H4C,H4D), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), N7(H7C,H7D),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C42(H42A,H42B), N8(H8C,H8D), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), N9(H9C,H9D), N10(H10C,H10D),
 C49(H49A,H49B), C60(H60A,H60B), C55(H55A,H55B), C54(H54A,H54B), C53(H53A,H53B),
  C52(H52A,H52B), C59(H59A,H59B), C56(H56A,H56B), C58(H58A,H58B), C50(H50A,
 H50B), C51(H51A,H51B), C64(H64A,H64B), C0AA(H0AA,H0AB), C63(H63A,H63B),
 C62(H62A,H62B)
;
_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
 Pb01 Pb 0.47334(18) -0.12869(7) 1.25265(4) 0.0281(4) Uani 1 1 d . . . . .
 Pb02 Pb -0.02657(17) -0.12859(7) 1.24728(4) 0.0291(4) Uani 1 1 d . . . . .
 Br0B Br 0.7009(5) -0.2555(3) 1.22419(13) 0.0462(12) Uani 1 1 d . . . . .
 Br0L Br 0.7026(6) -0.0001(3) 1.22519(14) 0.0513(13) Uani 1 1 d . . . . .
 Br0P Br -0.2241(5) -0.1301(3) 1.31107(11) 0.0410(12) Uani 1 1 d . . . . .
 Br0S Br 0.2012(6) -0.0015(3) 1.27568(14) 0.0519(13) Uani 1 1 d . . . . .
 Br0T Br 0.2755(5) -0.1292(3) 1.18898(11) 0.0418(12) Uani 1 1 d . . . . .
 Br09 Br 0.2013(6) -0.2562(3) 1.27516(13) 0.0453(12) Uani 1 1 d . . . . .
 Pb03 Pb 0.02622(13) 0.12554(9) 0.50252(4) 0.0236(3) Uani 1 1 d . . . . .
 Pb04 Pb 0.52645(13) 0.12556(9) 0.49741(4) 0.0233(3) Uani 1 1 d . . . . .
 Br0D Br 0.2988(6) -0.0026(3) 0.52499(15) 0.0464(13) Uani 1 1 d . . . . .
 Br0E Br 0.2231(4) 0.1280(3) 0.43889(10) 0.0347(9) Uani 1 1 d . . . . .
 Br0F Br 0.7238(4) 0.1270(3) 0.56117(10) 0.0350(9) Uani 1 1 d . . . . .
 Br0G Br -0.2003(6) -0.0035(3) 0.47553(13) 0.0439(12) Uani 1 1 d . . . . .
 Br0M Br 0.2991(6) 0.2534(3) 0.52552(13) 0.0438(12) Uani 1 1 d . . . . .
 Br0O Br -0.2016(6) 0.2526(3) 0.47387(14) 0.0451(13) Uani 1 1 d . . . . .
 Pb05 Pb 0.5047(2) 0.12356(12) 0.99961(6) 0.0599(6) Uani 1 1 d . . . . .
 Pb06 Pb 1.0050(2) 0.12347(12) 1.00034(6) 0.0609(6) Uani 1 1 d . . . . .
 Br0H Br 0.7623(11) -0.0042(4) 0.97508(19) 0.125(3) Uani 1 1 d . . . . .
 Br0I Br 0.7457(7) 0.1260(4) 1.06110(14) 0.0713(17) Uani 1 1 d . . . . .
 Br0J Br 1.2441(7) 0.1243(4) 0.93871(14) 0.0730(17) Uani 1 1 d . . . . .
 Br0K Br 0.2620(11) -0.0042(4) 1.02496(18) 0.126(3) Uani 1 1 d . . . . .
 Br0N Br 0.2627(11) 0.2509(4) 1.02629(19) 0.124(3) Uani 1 1 d . . . . .
 Br0U Br 0.7620(11) 0.2518(4) 0.97410(18) 0.121(3) Uani 1 1 d . . . . .
 Pb07 Pb 0.47441(17) -0.12871(8) 0.75272(4) 0.0307(4) Uani 1 1 d . . . . .
 Pb08 Pb 0.97428(17) -0.12893(8) 0.74727(4) 0.0291(4) Uani 1 1 d . . . . .
 Br0A Br 0.7751(5) -0.1285(3) 0.81117(12) 0.0405(11) Uani 1 1 d . . . . .
 Br0C Br 0.2764(5) -0.1294(3) 0.68869(11) 0.0399(11) Uani 1 1 d . . . . .
 Br0Q Br 1.2007(5) -0.2565(3) 0.77549(13) 0.0459(12) Uani 1 1 d . . . . .
 Br0R Br 0.7018(5) -0.2566(3) 0.72448(13) 0.0452(12) Uani 1 1 d . . . . .
 Br0V Br 1.2025(6) -0.0011(3) 0.77526(15) 0.0565(14) Uani 1 1 d . . . . .
 Br0W Br 0.7007(6) -0.0015(3) 0.72464(14) 0.0550(14) Uani 1 1 d . . . . .
 N1 N 0.543(4) 0.369(2) 1.0985(9) 0.0792(18) Uiso 1 1 d . . . . .
 H1A H 0.4971 0.3139 1.1032 0.095 Uiso 1 1 calc R . . . .
 H1B H 0.4474 0.4069 1.0968 0.095 Uiso 1 1 calc R . . . .
 C2 C 0.731(5) 0.350(3) 1.0523(12) 0.0792(18) Uiso 1 1 d D . . . .
 H2A H 0.7452 0.3514 1.0266 0.095 Uiso 1 1 calc R . . . .
 H2B H 0.7257 0.2916 1.0586 0.095 Uiso 1 1 calc R . . . .
 C3 C 0.898(5) 0.376(2) 1.0657(9) 0.0792(18) Uiso 1 1 d D . . . .
 H3A H 0.9834 0.3505 1.0505 0.095 Uiso 1 1 calc R . . . .
 H3B H 0.9071 0.4362 1.0622 0.095 Uiso 1 1 calc R . . . .
 C4 C 0.945(5) 0.358(2) 1.1034(9) 0.0792(18) Uiso 1 1 d D . . . .
 H4A H 1.0147 0.3080 1.1034 0.095 Uiso 1 1 calc R . . . .
 H4B H 1.0172 0.4035 1.1116 0.095 Uiso 1 1 calc R . . . .
 N2 N 0.792(4) 0.0956(18) 0.8018(8) 0.0792(18) Uiso 1 1 d D . . . .
 H2C H 0.8243 0.0376 0.8051 0.095 Uiso 1 1 calc R . . . .
 H2D H 0.7992 0.1077 0.7765 0.095 Uiso 1 1 calc R . . . .
 C7 C 0.916(5) 0.150(2) 0.8211(9) 0.0792(18) Uiso 1 1 d D . . . .
 H7A H 1.0184 0.1575 0.8071 0.095 Uiso 1 1 calc R . . . .
 H7B H 0.8669 0.2040 0.8263 0.095 Uiso 1 1 calc R . . . .
 C8 C 0.953(5) 0.104(2) 0.8537(8) 0.0792(18) Uiso 1 1 d D . . . .
 H8A H 1.0615 0.1239 0.8626 0.095 Uiso 1 1 calc R . . . .
 H8B H 0.9660 0.0460 0.8476 0.095 Uiso 1 1 calc R . . . .
 C9 C 0.831(4) 0.110(2) 0.8830(10) 0.0792(18) Uiso 1 1 d D . . . .
 H9A H 0.8848 0.1427 0.9015 0.095 Uiso 1 1 calc R . . . .
 H9B H 0.8201 0.0534 0.8925 0.095 Uiso 1 1 calc R . . . .
 C10 C 0.659(4) 0.142(2) 0.8791(9) 0.0792(18) Uiso 1 1 d D . . . .
 H10A H 0.6657 0.2013 0.8744 0.095 Uiso 1 1 calc R . . . .
 H10B H 0.5997 0.1344 0.9015 0.095 Uiso 1 1 calc R . . . .
 C11 C 0.554(5) 0.101(2) 0.8496(8) 0.0792(18) Uiso 1 1 d D . . . .
 H11A H 0.5417 0.0428 0.8557 0.095 Uiso 1 1 calc R . . . .
 H11B H 0.4415 0.1260 0.8506 0.095 Uiso 1 1 calc R . . . .
 C12 C 0.610(4) 0.105(2) 0.8132(9) 0.0792(18) Uiso 1 1 d D . . . .
 H12A H 0.5722 0.1592 0.8041 0.095 Uiso 1 1 calc R . . . .
 H12B H 0.5452 0.0633 0.8004 0.095 Uiso 1 1 calc R . . . .
 N3 N 0.843(4) -0.1429(18) 1.1340(9) 0.0792(18) Uiso 1 1 d D . . . .
 H3C H 0.8220 -0.2005 1.1408 0.095 Uiso 1 1 calc R . . . .
 H3D H 0.8967 -0.1164 1.1543 0.095 Uiso 1 1 calc R . . . .
 C13 C 0.974(5) -0.146(2) 1.1052(9) 0.0792(18) Uiso 1 1 d D . . . .
 H13A H 1.0839 -0.1324 1.1156 0.095 Uiso 1 1 calc R . . . .
 H13B H 0.9803 -0.2022 1.0960 0.095 Uiso 1 1 calc R . . . .
 C14 C 0.942(5) -0.088(2) 1.0753(9) 0.0792(18) Uiso 1 1 d D . . . .
 H14A H 1.0473 -0.0766 1.0626 0.095 Uiso 1 1 calc R . . . .
 H14B H 0.8960 -0.0358 1.0839 0.095 Uiso 1 1 calc R . . . .
 C15 C 0.818(5) -0.131(2) 1.0511(11) 0.0792(18) Uiso 1 1 d D . . . .
 H15A H 0.8603 -0.1862 1.0456 0.095 Uiso 1 1 calc R . . . .
 H15B H 0.8116 -0.0999 1.0289 0.095 Uiso 1 1 calc R . . . .
 C16 C 0.592(5) -0.142(3) 1.0700(10) 0.0792(18) Uiso 1 1 d D . . . .
 H16A H 0.5220 -0.1044 1.0558 0.095 Uiso 1 1 calc R . . . .
 H16B H 0.5560 -0.1979 1.0640 0.095 Uiso 1 1 calc R . . . .
 C17 C 0.538(5) -0.129(2) 1.1072(9) 0.0792(18) Uiso 1 1 d D . . . .
 H17A H 0.4500 -0.0858 1.1077 0.095 Uiso 1 1 calc R . . . .
 H17B H 0.4879 -0.1799 1.1161 0.095 Uiso 1 1 calc R . . . .
 C18 C 0.675(4) -0.104(2) 1.1305(10) 0.0792(18) Uiso 1 1 d D . . . .
 H18A H 0.6266 -0.1038 1.1543 0.095 Uiso 1 1 calc R . . . .
 H18B H 0.6969 -0.0455 1.1248 0.095 Uiso 1 1 calc R . . . .
 N4 N 0.350(4) 0.1083(18) 1.1941(8) 0.0792(18) Uiso 1 1 d D . . . .
 H4C H 0.3261 0.0488 1.1939 0.095 Uiso 1 1 calc R . . . .
 H4D H 0.4281 0.1197 1.2135 0.095 Uiso 1 1 calc R . . . .
 C19 C 0.431(4) 0.135(3) 1.1576(8) 0.0792(18) Uiso 1 1 d D . . . .
 H19A H 0.4882 0.1879 1.1622 0.095 Uiso 1 1 calc R . . . .
 H19B H 0.5206 0.0948 1.1529 0.095 Uiso 1 1 calc R . . . .
 C20 C 0.337(4) 0.147(2) 1.1223(9) 0.0792(18) Uiso 1 1 d D . . . .
 H20A H 0.3095 0.2053 1.1193 0.095 Uiso 1 1 calc R . . . .
 H20B H 0.4117 0.1306 1.1029 0.095 Uiso 1 1 calc R . . . .
 C21 C 0.176(4) 0.096(2) 1.1199(10) 0.0792(18) Uiso 1 1 d D . . . .
 H21A H 0.1256 0.1049 1.0966 0.095 Uiso 1 1 calc R . . . .
 H21B H 0.2041 0.0375 1.1219 0.095 Uiso 1 1 calc R . . . .
 C22 C 0.048(5) 0.117(2) 1.1475(8) 0.0792(18) Uiso 1 1 d D . . . .
 H22A H 0.0296 0.1773 1.1463 0.095 Uiso 1 1 calc R . . . .
 H22B H -0.0575 0.0908 1.1406 0.095 Uiso 1 1 calc R . . . .
 C23 C 0.078(5) 0.097(2) 1.1848(9) 0.0792(18) Uiso 1 1 d D . . . .
 H23A H -0.0282 0.0990 1.1979 0.095 Uiso 1 1 calc R . . . .
 H23B H 0.1232 0.0405 1.1867 0.095 Uiso 1 1 calc R . . . .
 C24 C 0.194(4) 0.154(2) 1.1994(11) 0.0792(18) Uiso 1 1 d D . . . .
 H24A H 0.1725 0.1645 1.2245 0.095 Uiso 1 1 calc R . . . .
 H24B H 0.1946 0.2067 1.1865 0.095 Uiso 1 1 calc R . . . .
 N7 N 0.569(4) 0.399(2) 0.5728(8) 0.0792(18) Uiso 1 1 d D . . . .
 H7C H 0.6127 0.4550 0.5769 0.095 Uiso 1 1 calc R . . . .
 H7D H 0.4678 0.4049 0.5582 0.095 Uiso 1 1 calc R . . . .
 C37 C 0.698(4) 0.353(2) 0.5516(10) 0.0792(18) Uiso 1 1 d D . . . .
 H37A H 0.6781 0.3651 0.5266 0.095 Uiso 1 1 calc R . . . .
 H37B H 0.6770 0.2934 0.5549 0.095 Uiso 1 1 calc R . . . .
 C38 C 0.882(4) 0.369(2) 0.5596(9) 0.0792(18) Uiso 1 1 d D . . . .
 H38A H 0.9502 0.3315 0.5453 0.095 Uiso 1 1 calc R . . . .
 H38B H 0.9086 0.4258 0.5521 0.095 Uiso 1 1 calc R . . . .
 C39 C 0.932(5) 0.359(2) 0.5979(8) 0.0792(18) Uiso 1 1 d D . . . .
 H39A H 1.0014 0.4079 0.6033 0.095 Uiso 1 1 calc R . . . .
 H39B H 1.0090 0.3118 0.5983 0.095 Uiso 1 1 calc R . . . .
 C40 C 0.819(4) 0.348(2) 0.6297(10) 0.0792(18) Uiso 1 1 d D . . . .
 H40A H 0.7979 0.2886 0.6321 0.095 Uiso 1 1 calc R . . . .
 H40B H 0.8839 0.3649 0.6505 0.095 Uiso 1 1 calc R . . . .
 C41 C 0.654(4) 0.390(2) 0.6320(10) 0.0792(18) Uiso 1 1 d D . . . .
 H41A H 0.6730 0.4494 0.6287 0.095 Uiso 1 1 calc R . . . .
 H41B H 0.6116 0.3828 0.6562 0.095 Uiso 1 1 calc R . . . .
 C42 C 0.516(5) 0.365(2) 0.6074(9) 0.0792(18) Uiso 1 1 d D . . . .
 H42A H 0.5061 0.3046 0.6064 0.095 Uiso 1 1 calc R . . . .
 H42B H 0.4081 0.3884 0.6149 0.095 Uiso 1 1 calc R . . . .
 N8 N 0.590(4) 0.0943(19) 1.3159(8) 0.0792(18) Uiso 1 1 d D . . . .
 H8C H 0.5014 0.1099 1.2993 0.095 Uiso 1 1 calc R . . . .
 H8D H 0.5893 0.0338 1.3176 0.095 Uiso 1 1 calc R . . . .
 C43 C 0.543(5) 0.128(3) 1.3518(8) 0.0792(18) Uiso 1 1 d D . . . .
 H43A H 0.4979 0.1838 1.3471 0.095 Uiso 1 1 calc R . . . .
 H43B H 0.4464 0.0950 1.3595 0.095 Uiso 1 1 calc R . . . .
 C44 C 0.651(4) 0.137(3) 1.3835(9) 0.0792(18) Uiso 1 1 d D . . . .
 H44A H 0.5951 0.1101 1.4033 0.095 Uiso 1 1 calc R . . . .
 H44B H 0.6592 0.1964 1.3892 0.095 Uiso 1 1 calc R . . . .
 C45 C 0.828(4) 0.103(2) 1.3806(10) 0.0792(18) Uiso 1 1 d D . . . .
 H45A H 0.8869 0.1236 1.4015 0.095 Uiso 1 1 calc R . . . .
 H45B H 0.8158 0.0433 1.3839 0.095 Uiso 1 1 calc R . . . .
 C46 C 0.950(5) 0.113(2) 1.3508(8) 0.0792(18) Uiso 1 1 d D . . . .
 H46A H 1.0483 0.1415 1.3604 0.095 Uiso 1 1 calc R . . . .
 H46B H 0.9870 0.0571 1.3443 0.095 Uiso 1 1 calc R . . . .
 C47 C 0.904(5) 0.156(2) 1.3174(9) 0.0792(18) Uiso 1 1 d D . . . .
 H47A H 0.8803 0.2139 1.3227 0.095 Uiso 1 1 calc R . . . .
 H47B H 1.0012 0.1541 1.3014 0.095 Uiso 1 1 calc R . . . .
 C48 C 0.760(4) 0.120(2) 1.2996(9) 0.0792(18) Uiso 1 1 d D . . . .
 H48A H 0.8026 0.0702 1.2878 0.095 Uiso 1 1 calc R . . . .
 H48B H 0.7315 0.1590 1.2807 0.095 Uiso 1 1 calc R . . . .
 N9 N 0.782(3) -0.1422(16) 0.5519(8) 0.059(4) Uiso 1 1 d D . . . .
 H9C H 0.8166 -0.2004 0.5506 0.071 Uiso 1 1 calc R . . . .
 H9D H 0.7849 -0.1212 0.5276 0.071 Uiso 1 1 calc R . . . .
 N10 N 0.290(3) 0.0977(16) 0.6989(7) 0.060(3) Uiso 1 1 d . . . . .
 H10C H 0.2964 0.1112 0.7241 0.072 Uiso 1 1 calc R . . . .
 H10D H 0.3269 0.0402 0.6962 0.072 Uiso 1 1 calc R . . . .
 C49 C 0.400(4) 0.145(2) 0.6822(9) 0.060(3) Uiso 1 1 d . . . . .
 H49A H 0.5029 0.1520 0.6960 0.072 Uiso 1 1 calc R . . . .
 H49B H 0.3520 0.1997 0.6771 0.072 Uiso 1 1 calc R . . . .
 C60 C 0.915(4) -0.101(2) 0.5699(8) 0.059(4) Uiso 1 1 d D . . . .
 H60A H 0.8770 -0.0443 0.5753 0.071 Uiso 1 1 calc R . . . .
 H60B H 1.0107 -0.0959 0.5537 0.071 Uiso 1 1 calc R . . . .
 C55 C 0.606(4) -0.143(2) 0.5621(8) 0.059(4) Uiso 1 1 d D . . . .
 H55A H 0.5586 -0.1963 0.5548 0.071 Uiso 1 1 calc R . . . .
 H55B H 0.5483 -0.1001 0.5483 0.071 Uiso 1 1 calc R . . . .
 C54 C 0.108(4) 0.102(2) 0.6883(9) 0.060(3) Uiso 1 1 d . . . . .
 H54A H 0.0586 0.1474 0.7018 0.072 Uiso 1 1 calc R . . . .
 H54B H 0.0559 0.0509 0.6975 0.072 Uiso 1 1 calc R . . . .
 C53 C 0.045(4) 0.111(2) 0.6515(9) 0.060(3) Uiso 1 1 d . . . . .
 H53A H -0.0475 0.0710 0.6491 0.072 Uiso 1 1 calc R . . . .
 H53B H -0.0073 0.1659 0.6505 0.072 Uiso 1 1 calc R . . . .
 C52 C 0.146(4) 0.1032(19) 0.6188(9) 0.060(3) Uiso 1 1 d . . . . .
 H52A H 0.0806 0.1247 0.5988 0.072 Uiso 1 1 calc R . . . .
 H52B H 0.1690 0.0446 0.6143 0.072 Uiso 1 1 calc R . . . .
 C59 C 0.976(4) -0.1384(19) 0.6031(8) 0.059(4) Uiso 1 1 d D . . . .
 H59A H 1.0170 -0.1942 0.5979 0.071 Uiso 1 1 calc R . . . .
 H59B H 1.0718 -0.1060 0.6118 0.071 Uiso 1 1 calc R . . . .
 C56 C 0.560(5) -0.130(2) 0.6008(8) 0.059(4) Uiso 1 1 d D . . . .
 H56A H 0.4668 -0.0901 0.6004 0.071 Uiso 1 1 calc R . . . .
 H56B H 0.5107 -0.1825 0.6084 0.071 Uiso 1 1 calc R . . . .
 C58 C 0.848(4) -0.1437(19) 0.6316(9) 0.059(4) Uiso 1 1 d D . . . .
 H58A H 0.9008 -0.1199 0.6527 0.071 Uiso 1 1 calc R . . . .
 H58B H 0.8329 -0.2028 0.6365 0.071 Uiso 1 1 calc R . . . .
 C50 C 0.432(4) 0.100(2) 0.6503(9) 0.060(3) Uiso 1 1 d . . . . .
 H50A H 0.3957 0.0423 0.6524 0.072 Uiso 1 1 calc R . . . .
 H50B H 0.5511 0.1019 0.6439 0.072 Uiso 1 1 calc R . . . .
 C51 C 0.315(4) 0.151(2) 0.6216(9) 0.060(3) Uiso 1 1 d . . . . .
 H51A H 0.2950 0.2079 0.6297 0.072 Uiso 1 1 calc R . . . .
 H51B H 0.3706 0.1534 0.5985 0.072 Uiso 1 1 calc R . . . .
 C64 C 0.820(6) 0.347(3) 1.1280(12) 0.089(13) Uiso 1 1 d . . . . .
 H64A H 0.8757 0.3542 1.1509 0.107 Uiso 1 1 calc R . . . .
 H64B H 0.7899 0.2886 1.1264 0.107 Uiso 1 1 calc R . . . .
 C0AA C 0.663(6) -0.104(3) 0.6293(13) 0.112(16) Uiso 1 1 d . . . . .
 H0AA H 0.6036 -0.1175 0.6513 0.135 Uiso 1 1 calc R . . . .
 H0AB H 0.6744 -0.0442 0.6281 0.135 Uiso 1 1 calc R . . . .
 C63 C 0.641(6) 0.365(3) 1.0549(13) 0.092(15) Uiso 1 1 d . . . . .
 H63A H 0.5698 0.3300 1.0401 0.111 Uiso 1 1 calc R . . . .
 H63B H 0.6351 0.4211 1.0451 0.111 Uiso 1 1 calc R . . . .
 C62 C 0.646(6) 0.395(3) 1.1316(13) 0.106(16) Uiso 1 1 d . . . . .
 H62A H 0.5876 0.3785 1.1533 0.128 Uiso 1 1 calc R . . . .
 H62B H 0.6639 0.4548 1.1320 0.128 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
 Pb01 Br0B 2.939(4) . ?
 Pb01 Br0L 2.953(5) . ?
 Pb01 Br0S 3.108(5) . ?
 Pb01 Br0T 2.878(4) . ?
 Pb01 Br09 3.107(5) . ?
 Pb02 Br0B 3.109(5) 1_455 ?
 Pb02 Br0L 3.106(5) 1_455 ?
 Pb02 Br0P 2.881(5) . ?
 Pb02 Br0S 2.941(5) . ?
 Pb02 Br09 2.941(4) . ?
 Br0B Pb02 3.109(4) 1_655 ?
 Br0L Pb02 3.106(5) 1_655 ?
 Pb03 Br0D 3.116(5) . ?
 Pb03 Br0E 2.873(4) . ?
 Pb03 Br0G 2.938(4) . ?
 Pb03 Br0M 3.119(5) . ?
 Pb03 Br0O 2.945(5) . ?
 Pb04 Br0D 2.942(4) . ?
 Pb04 Br0F 2.879(4) . ?
 Pb04 Br0G 3.123(5) 1_655 ?
 Pb04 Br0M 2.944(5) . ?
 Pb04 Br0O 3.112(5) 1_655 ?
 Br0G Pb04 3.123(5) 1_455 ?
 Br0O Pb04 3.111(5) 1_455 ?
 Pb05 Br0H 3.053(7) . ?
 Pb05 Br0I 3.015(6) . ?
 Pb05 Br0J 3.099(6) 1_455 ?
 Pb05 Br0K 2.984(8) . ?
 Pb05 Br0N 2.992(7) . ?
 Pb05 Br0U 3.068(8) . ?
 Pb06 Br0H 2.982(8) . ?
 Pb06 Br0I 3.088(6) . ?
 Pb06 Br0J 3.009(6) . ?
 Pb06 Br0K 3.049(7) 1_655 ?
 Pb06 Br0N 3.066(8) 1_655 ?
 Pb06 Br0U 3.003(7) . ?
 Br0J Pb05 3.099(6) 1_655 ?
 Br0K Pb06 3.049(7) 1_455 ?
 Br0N Pb06 3.066(8) 1_455 ?
 Pb07 Br0C 2.890(4) . ?
 Pb07 Br0Q 3.120(5) 1_455 ?
 Pb07 Br0R 2.946(4) . ?
 Pb07 Br0V 3.107(5) 1_455 ?
 Pb07 Br0W 2.931(5) . ?
 Pb08 Br0A 2.891(5) . ?
 Pb08 Br0Q 2.938(4) . ?
 Pb08 Br0R 3.113(4) . ?
 Pb08 Br0V 2.946(5) . ?
 Pb08 Br0W 3.115(5) . ?
 Br0Q Pb07 3.120(5) 1_655 ?
 Br0V Pb07 3.107(5) 1_655 ?
 N1 H1A 0.9800 . ?
 N1 H1B 0.9800 . ?
 N1 C63 1.82(6) . ?
 N1 C62 1.55(5) . ?
 C2 H2A 0.9800 . ?
 C2 H2B 0.9800 . ?
 C2 C3 1.48(3) . ?
 C2 C63 0.76(5) . ?
 C3 H3A 0.9800 . ?
 C3 H3B 0.9800 . ?
 C3 C4 1.51(2) . ?
 C4 H4A 0.9800 . ?
 C4 H4B 0.9800 . ?
 C4 C64 1.38(5) . ?
 N2 H2C 0.9800 . ?
 N2 H2D 0.9800 . ?
 N2 C7 1.51(2) . ?
 N2 C12 1.52(2) . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 C8 1.46(2) . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 C9 1.47(2) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 C10 1.47(2) . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 C11 1.54(2) . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 C12 1.45(2) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 N3 H3C 0.9800 . ?
 N3 H3D 0.9800 . ?
 N3 C13 1.51(2) . ?
 N3 C18 1.48(2) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 C14 1.49(2) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 C15 1.51(2) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 C16 1.94(6) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 C17 1.49(2) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 C18 1.46(2) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 N4 H4C 0.9800 . ?
 N4 H4D 0.9800 . ?
 N4 C19 1.59(2) . ?
 N4 C24 1.45(2) . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 C20 1.54(2) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 C21 1.519(18) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 C22 1.50(2) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 C23 1.47(2) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 C24 1.42(2) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 N7 H7C 0.9800 . ?
 N7 H7D 0.9800 . ?
 N7 C37 1.50(2) . ?
 N7 C42 1.48(2) . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 C38 1.52(2) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 C39 1.51(2) . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 C40 1.51(2) . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 C41 1.48(2) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 C42 1.49(2) . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 N8 H8C 0.9800 . ?
 N8 H8D 0.9800 . ?
 N8 C43 1.51(2) . ?
 N8 C48 1.54(2) . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 C44 1.49(2) . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 C45 1.51(2) . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 C46 1.49(2) . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 C47 1.49(2) . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 C48 1.45(2) . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 N9 H9C 0.9800 . ?
 N9 H9D 0.9800 . ?
 N9 C60 1.43(4) . ?
 N9 C55 1.46(2) . ?
 N10 H10C 0.9800 . ?
 N10 H10D 0.9800 . ?
 N10 C49 1.32(4) . ?
 N10 C54 1.50(4) . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 C50 1.43(5) . ?
 C60 H60A 0.9800 . ?
 C60 H60B 0.9800 . ?
 C60 C59 1.48(2) . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 C56 1.52(2) . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 C53 1.49(4) . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 C52 1.48(4) . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 C51 1.56(4) . ?
 C59 H59A 0.9800 . ?
 C59 H59B 0.9800 . ?
 C59 C58 1.48(2) . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 C0AA 1.41(5) . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 C0AA 1.61(5) . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 C51 1.65(4) . ?
 C51 H51A 0.9800 . ?
 C51 H51B 0.9800 . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 C62 1.59(6) . ?
 C0AA H0AA 0.9800 . ?
 C0AA H0AB 0.9800 . ?
 C63 H63A 0.9800 . ?
 C63 H63B 0.9800 . ?
 C62 H62A 0.9800 . ?
 C62 H62B 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
 Br0B Pb01 Br0L 89.01(13) . . ?
 Br0B Pb01 Br0S 172.93(14) . . ?
 Br0B Pb01 Br09 93.77(13) . . ?
 Br0L Pb01 Br0S 93.57(14) . . ?
 Br0L Pb01 Br09 173.23(13) . . ?
 Br0T Pb01 Br0B 91.55(14) . . ?
 Br0T Pb01 Br0L 92.53(14) . . ?
 Br0T Pb01 Br0S 81.77(13) . . ?
 Br0T Pb01 Br09 81.24(13) . . ?
 Br09 Pb01 Br0S 82.98(11) . . ?
 Br0L Pb02 Br0B 83.29(11) 1_455 1_455 ?
 Br0P Pb02 Br0B 81.41(14) . 1_455 ?
 Br0P Pb02 Br0L 81.60(13) . 1_455 ?
 Br0P Pb02 Br0S 91.99(15) . . ?
 Br0P Pb02 Br09 91.63(13) . . ?
 Br0S Pb02 Br0B 172.93(14) . 1_455 ?
 Br0S Pb02 Br0L 93.31(14) . 1_455 ?
 Br09 Pb02 Br0B 93.81(14) . 1_455 ?
 Br09 Pb02 Br0L 172.96(15) . 1_455 ?
 Br09 Pb02 Br0S 88.86(13) . . ?
 Pb01 Br0B Pb02 82.23(11) . 1_655 ?
 Pb01 Br0L Pb02 82.04(11) . 1_655 ?
 Pb02 Br0S Pb01 82.16(11) . . ?
 Pb02 Br09 Pb01 82.20(11) . . ?
 Br0D Pb03 Br0M 83.17(10) . . ?
 Br0E Pb03 Br0D 81.93(13) . . ?
 Br0E Pb03 Br0G 92.98(13) . . ?
 Br0E Pb03 Br0M 81.16(13) . . ?
 Br0E Pb03 Br0O 90.93(14) . . ?
 Br0G Pb03 Br0D 92.80(14) . . ?
 Br0G Pb03 Br0M 173.28(14) . . ?
 Br0G Pb03 Br0O 89.46(12) . . ?
 Br0O Pb03 Br0D 172.61(15) . . ?
 Br0O Pb03 Br0M 93.89(14) . . ?
 Br0D Pb04 Br0G 92.92(14) . 1_655 ?
 Br0D Pb04 Br0M 89.36(13) . . ?
 Br0D Pb04 Br0O 173.46(14) . 1_655 ?
 Br0F Pb04 Br0D 92.46(14) . . ?
 Br0F Pb04 Br0G 81.32(13) . 1_655 ?
 Br0F Pb04 Br0M 91.45(13) . . ?
 Br0F Pb04 Br0O 81.75(14) . 1_655 ?
 Br0M Pb04 Br0G 172.51(14) . 1_655 ?
 Br0M Pb04 Br0O 93.80(14) . 1_655 ?
 Br0O Pb04 Br0G 83.24(11) 1_655 1_655 ?
 Pb04 Br0D Pb03 82.07(11) . . ?
 Pb03 Br0G Pb04 81.93(11) . 1_455 ?
 Pb04 Br0M Pb03 81.99(11) . . ?
 Pb03 Br0O Pb04 82.00(11) . 1_455 ?
 Br0H Pb05 Br0J 103.0(2) . 1_455 ?
 Br0H Pb05 Br0U 85.1(2) . . ?
 Br0I Pb05 Br0H 79.50(19) . . ?
 Br0I Pb05 Br0J 177.33(18) . 1_455 ?
 Br0I Pb05 Br0U 79.09(18) . . ?
 Br0K Pb05 Br0H 93.6(2) . . ?
 Br0K Pb05 Br0I 99.87(19) . . ?
 Br0K Pb05 Br0J 79.06(18) . 1_455 ?
 Br0K Pb05 Br0N 87.3(2) . . ?
 Br0K Pb05 Br0U 178.5(2) . . ?
 Br0N Pb05 Br0H 177.4(2) . . ?
 Br0N Pb05 Br0I 98.0(2) . . ?
 Br0N Pb05 Br0J 79.56(18) . 1_455 ?
 Br0N Pb05 Br0U 94.0(2) . . ?
 Br0U Pb05 Br0J 102.02(18) . 1_455 ?
 Br0H Pb06 Br0I 79.45(18) . . ?
 Br0H Pb06 Br0J 99.37(19) . . ?
 Br0H Pb06 Br0K 93.6(2) . 1_655 ?
 Br0H Pb06 Br0N 178.3(2) . 1_655 ?
 Br0H Pb06 Br0U 87.5(2) . . ?
 Br0J Pb06 Br0I 177.13(18) . . ?
 Br0J Pb06 Br0K 79.47(19) . 1_655 ?
 Br0J Pb06 Br0N 79.84(18) . 1_655 ?
 Br0K Pb06 Br0I 103.2(2) 1_655 . ?
 Br0K Pb06 Br0N 84.80(19) 1_655 1_655 ?
 Br0N Pb06 Br0I 101.40(19) 1_655 . ?
 Br0U Pb06 Br0I 78.96(19) . . ?
 Br0U Pb06 Br0J 98.4(2) . . ?
 Br0U Pb06 Br0K 177.7(2) . 1_655 ?
 Br0U Pb06 Br0N 94.1(2) . 1_655 ?
 Pb06 Br0H Pb05 82.39(16) . . ?
 Pb05 Br0I Pb06 81.28(14) . . ?
 Pb06 Br0J Pb05 81.09(14) . 1_655 ?
 Pb05 Br0K Pb06 82.31(16) . 1_455 ?
 Pb05 Br0N Pb06 81.90(15) . 1_455 ?
 Pb06 Br0U Pb05 81.79(15) . . ?
 Br0C Pb07 Br0Q 81.37(13) . 1_455 ?
 Br0C Pb07 Br0R 91.53(14) . . ?
 Br0C Pb07 Br0V 81.63(14) . 1_455 ?
 Br0C Pb07 Br0W 91.85(14) . . ?
 Br0R Pb07 Br0Q 93.64(13) . 1_455 ?
 Br0R Pb07 Br0V 172.76(14) . 1_455 ?
 Br0V Pb07 Br0Q 83.05(11) 1_455 1_455 ?
 Br0W Pb07 Br0Q 172.74(14) . 1_455 ?
 Br0W Pb07 Br0R 89.10(14) . . ?
 Br0W Pb07 Br0V 93.46(14) . 1_455 ?
 Br0A Pb08 Br0Q 91.86(13) . . ?
 Br0A Pb08 Br0R 81.53(13) . . ?
 Br0A Pb08 Br0V 91.97(15) . . ?
 Br0A Pb08 Br0W 81.19(14) . . ?
 Br0Q Pb08 Br0R 93.53(13) . . ?
 Br0Q Pb08 Br0V 89.11(13) . . ?
 Br0Q Pb08 Br0W 172.57(14) . . ?
 Br0V Pb08 Br0R 173.06(14) . . ?
 Br0V Pb08 Br0W 93.72(14) . . ?
 Br0W Pb08 Br0R 82.91(11) . . ?
 Pb08 Br0Q Pb07 82.06(11) . 1_655 ?
 Pb07 Br0R Pb08 82.00(11) . . ?
 Pb08 Br0V Pb07 82.15(11) . 1_655 ?
 Pb07 Br0W Pb08 82.21(11) . . ?
 H1A N1 H1B 106.8 . . ?
 C63 N1 H1A 107.1 . . ?
 C63 N1 H1B 107.1 . . ?
 C63 N1 C62 121(3) . . ?
 C62 N1 H1A 107.1 . . ?
 C62 N1 H1B 107.1 . . ?
 H2A C2 H2B 105.2 . . ?
 C3 C2 H2A 103.4 . . ?
 C3 C2 H2B 103.4 . . ?
 C63 C2 H2A 103.3 . . ?
 C63 C2 H2B 103.4 . . ?
 C63 C2 C3 135(7) . . ?
 C2 C3 H3A 107.4 . . ?
 C2 C3 H3B 107.5 . . ?
 H3A C3 H3B 107.0 . . ?
 C4 C3 C2 119(4) . . ?
 C4 C3 H3A 107.5 . . ?
 C4 C3 H3B 107.5 . . ?
 C3 C4 H4A 107.5 . . ?
 C3 C4 H4B 107.5 . . ?
 H4A C4 H4B 107.0 . . ?
 C64 C4 C3 119(4) . . ?
 C64 C4 H4A 107.5 . . ?
 C64 C4 H4B 107.5 . . ?
 H2C N2 H2D 107.5 . . ?
 C7 N2 H2C 108.5 . . ?
 C7 N2 H2D 108.5 . . ?
 C7 N2 C12 115(3) . . ?
 C12 N2 H2C 108.5 . . ?
 C12 N2 H2D 108.5 . . ?
 N2 C7 H7A 110.9 . . ?
 N2 C7 H7B 110.9 . . ?
 H7A C7 H7B 108.9 . . ?
 C8 C7 N2 104(3) . . ?
 C8 C7 H7A 110.9 . . ?
 C8 C7 H7B 110.9 . . ?
 C7 C8 H8A 107.7 . . ?
 C7 C8 H8B 107.7 . . ?
 C7 C8 C9 118(3) . . ?
 H8A C8 H8B 107.1 . . ?
 C9 C8 H8A 107.7 . . ?
 C9 C8 H8B 107.7 . . ?
 C8 C9 H9A 106.4 . . ?
 C8 C9 H9B 106.4 . . ?
 C8 C9 C10 124(3) . . ?
 H9A C9 H9B 106.5 . . ?
 C10 C9 H9A 106.4 . . ?
 C10 C9 H9B 106.4 . . ?
 C9 C10 H10A 108.5 . . ?
 C9 C10 H10B 108.5 . . ?
 C9 C10 C11 115(3) . . ?
 H10A C10 H10B 107.5 . . ?
 C11 C10 H10A 108.4 . . ?
 C11 C10 H10B 108.4 . . ?
 C10 C11 H11A 107.2 . . ?
 C10 C11 H11B 107.2 . . ?
 H11A C11 H11B 106.9 . . ?
 C12 C11 C10 120(3) . . ?
 C12 C11 H11A 107.2 . . ?
 C12 C11 H11B 107.2 . . ?
 N2 C12 H12A 106.4 . . ?
 N2 C12 H12B 106.4 . . ?
 C11 C12 N2 124(3) . . ?
 C11 C12 H12A 106.4 . . ?
 C11 C12 H12B 106.4 . . ?
 H12A C12 H12B 106.5 . . ?
 H3C N3 H3D 106.3 . . ?
 C13 N3 H3C 106.1 . . ?
 C13 N3 H3D 106.1 . . ?
 C18 N3 H3C 106.1 . . ?
 C18 N3 H3D 106.1 . . ?
 C18 N3 C13 125(3) . . ?
 N3 C13 H13A 108.6 . . ?
 N3 C13 H13B 108.6 . . ?
 H13A C13 H13B 107.6 . . ?
 C14 C13 N3 114(3) . . ?
 C14 C13 H13A 108.6 . . ?
 C14 C13 H13B 108.6 . . ?
 C13 C14 H14A 110.4 . . ?
 C13 C14 H14B 110.4 . . ?
 C13 C14 C15 107(3) . . ?
 H14A C14 H14B 108.6 . . ?
 C15 C14 H14A 110.4 . . ?
 C15 C14 H14B 110.4 . . ?
 C14 C15 H15A 108.5 . . ?
 C14 C15 H15B 108.5 . . ?
 C14 C15 C16 115(3) . . ?
 H15A C15 H15B 107.5 . . ?
 C16 C15 H15A 108.5 . . ?
 C16 C15 H15B 108.5 . . ?
 C15 C16 H16A 105.5 . . ?
 C15 C16 H16B 105.5 . . ?
 H16A C16 H16B 106.1 . . ?
 C17 C16 C15 127(3) . . ?
 C17 C16 H16A 105.5 . . ?
 C17 C16 H16B 105.5 . . ?
 C16 C17 H17A 108.9 . . ?
 C16 C17 H17B 109.0 . . ?
 H17A C17 H17B 107.7 . . ?
 C18 C17 C16 113(4) . . ?
 C18 C17 H17A 108.9 . . ?
 C18 C17 H17B 109.0 . . ?
 N3 C18 H18A 105.4 . . ?
 N3 C18 H18B 105.4 . . ?
 C17 C18 N3 127(3) . . ?
 C17 C18 H18A 105.4 . . ?
 C17 C18 H18B 105.5 . . ?
 H18A C18 H18B 106.0 . . ?
 H4C N4 H4D 108.3 . . ?
 C19 N4 H4C 109.8 . . ?
 C19 N4 H4D 109.9 . . ?
 C24 N4 H4C 109.9 . . ?
 C24 N4 H4D 109.9 . . ?
 C24 N4 C19 109(3) . . ?
 N4 C19 H19A 105.8 . . ?
 N4 C19 H19B 105.9 . . ?
 H19A C19 H19B 106.2 . . ?
 C20 C19 N4 126(3) . . ?
 C20 C19 H19A 105.8 . . ?
 C20 C19 H19B 105.8 . . ?
 C19 C20 H20A 108.9 . . ?
 C19 C20 H20B 108.9 . . ?
 H20A C20 H20B 107.7 . . ?
 C21 C20 C19 113(3) . . ?
 C21 C20 H20A 108.9 . . ?
 C21 C20 H20B 108.9 . . ?
 C20 C21 H21A 108.8 . . ?
 C20 C21 H21B 108.8 . . ?
 H21A C21 H21B 107.7 . . ?
 C22 C21 C20 114(3) . . ?
 C22 C21 H21A 108.8 . . ?
 C22 C21 H21B 108.8 . . ?
 C21 C22 H22A 107.1 . . ?
 C21 C22 H22B 107.1 . . ?
 H22A C22 H22B 106.8 . . ?
 C23 C22 C21 121(4) . . ?
 C23 C22 H22A 107.2 . . ?
 C23 C22 H22B 107.1 . . ?
 C22 C23 H23A 109.8 . . ?
 C22 C23 H23B 109.8 . . ?
 H23A C23 H23B 108.3 . . ?
 C24 C23 C22 109(3) . . ?
 C24 C23 H23A 109.8 . . ?
 C24 C23 H23B 109.8 . . ?
 N4 C24 H24A 111.9 . . ?
 N4 C24 H24B 111.9 . . ?
 C23 C24 N4 100(3) . . ?
 C23 C24 H24A 111.9 . . ?
 C23 C24 H24B 111.9 . . ?
 H24A C24 H24B 109.6 . . ?
 H7C N7 H7D 107.1 . . ?
 C37 N7 H7C 107.7 . . ?
 C37 N7 H7D 107.7 . . ?
 C42 N7 H7C 107.7 . . ?
 C42 N7 H7D 107.7 . . ?
 C42 N7 C37 119(3) . . ?
 N7 C37 H37A 107.9 . . ?
 N7 C37 H37B 107.9 . . ?
 N7 C37 C38 118(3) . . ?
 H37A C37 H37B 107.2 . . ?
 C38 C37 H37A 107.9 . . ?
 C38 C37 H37B 107.9 . . ?
 C37 C38 H38A 108.5 . . ?
 C37 C38 H38B 108.5 . . ?
 H38A C38 H38B 107.5 . . ?
 C39 C38 C37 115(3) . . ?
 C39 C38 H38A 108.5 . . ?
 C39 C38 H38B 108.5 . . ?
 C38 C39 H39A 105.3 . . ?
 C38 C39 H39B 105.3 . . ?
 C38 C39 C40 128(4) . . ?
 H39A C39 H39B 106.0 . . ?
 C40 C39 H39A 105.3 . . ?
 C40 C39 H39B 105.3 . . ?
 C39 C40 H40A 107.0 . . ?
 C39 C40 H40B 107.0 . . ?
 H40A C40 H40B 106.7 . . ?
 C41 C40 C39 121(3) . . ?
 C41 C40 H40A 107.0 . . ?
 C41 C40 H40B 107.0 . . ?
 C40 C41 H41A 107.5 . . ?
 C40 C41 H41B 107.5 . . ?
 C40 C41 C42 119(4) . . ?
 H41A C41 H41B 107.0 . . ?
 C42 C41 H41A 107.5 . . ?
 C42 C41 H41B 107.5 . . ?
 N7 C42 C41 104(3) . . ?
 N7 C42 H42A 110.9 . . ?
 N7 C42 H42B 110.9 . . ?
 C41 C42 H42A 110.9 . . ?
 C41 C42 H42B 110.9 . . ?
 H42A C42 H42B 109.0 . . ?
 H8C N8 H8D 107.1 . . ?
 C43 N8 H8C 107.6 . . ?
 C43 N8 H8D 107.6 . . ?
 C43 N8 C48 119(3) . . ?
 C48 N8 H8C 107.6 . . ?
 C48 N8 H8D 107.6 . . ?
 N8 C43 H43A 105.3 . . ?
 N8 C43 H43B 105.3 . . ?
 H43A C43 H43B 106.0 . . ?
 C44 C43 N8 128(3) . . ?
 C44 C43 H43A 105.3 . . ?
 C44 C43 H43B 105.3 . . ?
 C43 C44 H44A 108.2 . . ?
 C43 C44 H44B 108.2 . . ?
 C43 C44 C45 116(3) . . ?
 H44A C44 H44B 107.3 . . ?
 C45 C44 H44A 108.2 . . ?
 C45 C44 H44B 108.2 . . ?
 C44 C45 H45A 105.3 . . ?
 C44 C45 H45B 105.3 . . ?
 H45A C45 H45B 106.0 . . ?
 C46 C45 C44 128(3) . . ?
 C46 C45 H45A 105.3 . . ?
 C46 C45 H45B 105.3 . . ?
 C45 C46 H46A 106.8 . . ?
 C45 C46 H46B 106.8 . . ?
 H46A C46 H46B 106.6 . . ?
 C47 C46 C45 122(3) . . ?
 C47 C46 H46A 106.8 . . ?
 C47 C46 H46B 106.8 . . ?
 C46 C47 H47A 108.8 . . ?
 C46 C47 H47B 108.8 . . ?
 H47A C47 H47B 107.7 . . ?
 C48 C47 C46 114(3) . . ?
 C48 C47 H47A 108.9 . . ?
 C48 C47 H47B 108.8 . . ?
 N8 C48 H48A 105.4 . . ?
 N8 C48 H48B 105.3 . . ?
 C47 C48 N8 128(3) . . ?
 C47 C48 H48A 105.4 . . ?
 C47 C48 H48B 105.3 . . ?
 H48A C48 H48B 106.0 . . ?
 H9C N9 H9D 106.2 . . ?
 C60 N9 H9C 105.8 . . ?
 C60 N9 H9D 105.8 . . ?
 C60 N9 C55 126(3) . . ?
 C55 N9 H9C 105.8 . . ?
 C55 N9 H9D 105.8 . . ?
 H10C N10 H10D 107.0 . . ?
 C49 N10 H10C 107.6 . . ?
 C49 N10 H10D 107.6 . . ?
 C49 N10 C54 119(3) . . ?
 C54 N10 H10C 107.6 . . ?
 C54 N10 H10D 107.6 . . ?
 N10 C49 H49A 111.2 . . ?
 N10 C49 H49B 111.2 . . ?
 N10 C49 C50 103(3) . . ?
 H49A C49 H49B 109.1 . . ?
 C50 C49 H49A 111.2 . . ?
 C50 C49 H49B 111.2 . . ?
 N9 C60 H60A 108.0 . . ?
 N9 C60 H60B 108.0 . . ?
 N9 C60 C59 117(3) . . ?
 H60A C60 H60B 107.3 . . ?
 C59 C60 H60A 108.0 . . ?
 C59 C60 H60B 108.0 . . ?
 N9 C55 H55A 107.5 . . ?
 N9 C55 H55B 107.6 . . ?
 N9 C55 C56 119(3) . . ?
 H55A C55 H55B 107.0 . . ?
 C56 C55 H55A 107.5 . . ?
 C56 C55 H55B 107.6 . . ?
 N10 C54 H54A 106.0 . . ?
 N10 C54 H54B 106.0 . . ?
 N10 C54 C53 125(3) . . ?
 H54A C54 H54B 106.3 . . ?
 C53 C54 H54A 106.0 . . ?
 C53 C54 H54B 106.0 . . ?
 C54 C53 H53A 105.7 . . ?
 C54 C53 H53B 105.8 . . ?
 H53A C53 H53B 106.2 . . ?
 C52 C53 C54 126(3) . . ?
 C52 C53 H53A 105.7 . . ?
 C52 C53 H53B 105.8 . . ?
 C53 C52 H52A 109.3 . . ?
 C53 C52 H52B 109.3 . . ?
 C53 C52 C51 112(3) . . ?
 H52A C52 H52B 107.9 . . ?
 C51 C52 H52A 109.3 . . ?
 C51 C52 H52B 109.3 . . ?
 C60 C59 H59A 108.6 . . ?
 C60 C59 H59B 108.6 . . ?
 H59A C59 H59B 107.6 . . ?
 C58 C59 C60 115(3) . . ?
 C58 C59 H59A 108.6 . . ?
 C58 C59 H59B 108.6 . . ?
 C55 C56 H56A 104.9 . . ?
 C55 C56 H56B 105.0 . . ?
 H56A C56 H56B 105.8 . . ?
 C0AA C56 C55 129(4) . . ?
 C0AA C56 H56A 104.9 . . ?
 C0AA C56 H56B 104.9 . . ?
 C59 C58 H58A 106.2 . . ?
 C59 C58 H58B 106.2 . . ?
 C59 C58 C0AA 124(3) . . ?
 H58A C58 H58B 106.4 . . ?
 C0AA C58 H58A 106.2 . . ?
 C0AA C58 H58B 106.2 . . ?
 C49 C50 H50A 111.4 . . ?
 C49 C50 H50B 111.5 . . ?
 C49 C50 C51 102(3) . . ?
 H50A C50 H50B 109.3 . . ?
 C51 C50 H50A 111.5 . . ?
 C51 C50 H50B 111.5 . . ?
 C52 C51 C50 106(3) . . ?
 C52 C51 H51A 110.5 . . ?
 C52 C51 H51B 110.5 . . ?
 C50 C51 H51A 110.5 . . ?
 C50 C51 H51B 110.5 . . ?
 H51A C51 H51B 108.7 . . ?
 C4 C64 H64A 105.1 . . ?
 C4 C64 H64B 105.1 . . ?
 C4 C64 C62 129(4) . . ?
 H64A C64 H64B 105.9 . . ?
 C62 C64 H64A 105.1 . . ?
 C62 C64 H64B 105.1 . . ?
 C56 C0AA C58 117(4) . . ?
 C56 C0AA H0AA 108.0 . . ?
 C56 C0AA H0AB 108.0 . . ?
 C58 C0AA H0AA 108.0 . . ?
 C58 C0AA H0AB 108.0 . . ?
 H0AA C0AA H0AB 107.2 . . ?
 N1 C63 H63A 106.8 . . ?
 N1 C63 H63B 106.8 . . ?
 C2 C63 N1 122(7) . . ?
 C2 C63 H63A 106.9 . . ?
 C2 C63 H63B 106.8 . . ?
 H63A C63 H63B 106.7 . . ?
 N1 C62 C64 105(4) . . ?
 N1 C62 H62A 110.8 . . ?
 N1 C62 H62B 110.7 . . ?
 C64 C62 H62A 110.8 . . ?
 C64 C62 H62B 110.8 . . ?
 H62A C62 H62B 108.8 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 C2 C3 C4 C64 -24(6) . . . . ?
 C3 C2 C63 N1 -59(12) . . . . ?
 C3 C4 C64 C62 -38(7) . . . . ?
 C4 C64 C62 N1 67(6) . . . . ?
 N2 C7 C8 C9 -80(4) . . . . ?
 C7 N2 C12 C11 -51(5) . . . . ?
 C7 C8 C9 C10 14(6) . . . . ?
 C8 C9 C10 C11 53(6) . . . . ?
 C9 C10 C11 C12 -60(5) . . . . ?
 C10 C11 C12 N2 40(6) . . . . ?
 C12 N2 C7 C8 83(4) . . . . ?
 N3 C13 C14 C15 -82(4) . . . . ?
 C13 N3 C18 C17 65(6) . . . . ?
 C13 C14 C15 C16 70(4) . . . . ?
 C15 C16 C17 C18 1(6) . . . . ?
 C16 C17 C18 N3 -49(6) . . . . ?
 C18 N3 C13 C14 14(5) . . . . ?
 N4 C19 C20 C21 -25(6) . . . . ?
 C19 N4 C24 C23 93(3) . . . . ?
 C19 C20 C21 C22 61(5) . . . . ?
 C20 C21 C22 C23 -69(5) . . . . ?
 C21 C22 C23 C24 77(5) . . . . ?
 C22 C23 C24 N4 -94(4) . . . . ?
 C24 N4 C19 C20 -44(5) . . . . ?
 N7 C37 C38 C39 54(5) . . . . ?
 C37 N7 C42 C41 80(4) . . . . ?
 C37 C38 C39 C40 -10(6) . . . . ?
 C38 C39 C40 C41 -35(6) . . . . ?
 C39 C40 C41 C42 68(5) . . . . ?
 C40 C41 C42 N7 -73(4) . . . . ?
 C42 N7 C37 C38 -86(4) . . . . ?
 N8 C43 C44 C45 -5(7) . . . . ?
 C43 N8 C48 C47 18(6) . . . . ?
 C43 C44 C45 C46 45(6) . . . . ?
 C44 C45 C46 C47 -4(7) . . . . ?
 C45 C46 C47 C48 -57(5) . . . . ?
 C46 C47 C48 N8 46(6) . . . . ?
 C48 N8 C43 C44 -43(6) . . . . ?
 N9 C60 C59 C58 -62(4) . . . . ?
 N9 C55 C56 C0AA 10(6) . . . . ?
 N10 C49 C50 C51 101(3) . . . . ?
 N10 C54 C53 C52 12(5) . . . . ?
 C49 N10 C54 C53 38(5) . . . . ?
 C49 C50 C51 C52 -96(3) . . . . ?
 C60 N9 C55 C56 -26(5) . . . . ?
 C60 C59 C58 C0AA -6(5) . . . . ?
 C55 N9 C60 C59 75(4) . . . . ?
 C55 C56 C0AA C58 -42(7) . . . . ?
 C54 N10 C49 C50 -80(4) . . . . ?
 C54 C53 C52 C51 -46(5) . . . . ?
 C53 C52 C51 C50 70(3) . . . . ?
 C59 C58 C0AA C56 57(6) . . . . ?
 C63 N1 C62 C64 -44(5) . . . . ?
 C63 C2 C3 C4 73(11) . . . . ?
 C62 N1 C63 C2 38(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

