#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:47:01 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/16/7131661.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131661
loop_
_publ_author_name
'Zhao, Xuan-Hui'
'Li, Na-Na'
'Peng, Jing'
'Xu, Jun'
'Luo, Peng'
'Dong, Xi-Yan'
'Hu, Xiaozong'
_publ_section_title
;
 Circularly polarized luminescence enlargement from crystals to oriented
 films of enantiopure 2D hybrid perovskites.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6881
_journal_page_last               6884
_journal_paper_doi               10.1039/d3cc01739g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'Br14 Pb3, 8(C8 H11 F N), 2(H2 O)'
_chemical_formula_sum            'C64 H92 Br14 F8 N8 O2 Pb3'
_chemical_formula_weight         2897.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-31 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                115.7360(10)
_cell_angle_beta                 102.2250(10)
_cell_angle_gamma                95.0980(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1612(2)
_cell_length_b                   17.5034(4)
_cell_length_c                   18.6108(5)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    296
_cell_measurement_theta_max      55
_cell_measurement_theta_min      4
_cell_volume                     2290.62(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            133130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    11.662
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         10590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0245P)²+0.0423P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8208
_reflns_number_total             10590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01739g2.cif
_cod_data_source_block           rac-1
_cod_depositor_comments
'Adding full bibliography for 7131659--7131661.cif.'
_cod_database_code               7131661
_shelxl_version_number           2013-2
_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.
;
_shelx_estimated_absorpt_t_max   0.721
_shelx_estimated_absorpt_t_min   0.204
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1D,H1E)
2.b Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C2(H2)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C15(H15), C26(H26), C10(H10), C11(H11), C16(H16), C28(H28),
 C20(H20), C21(H21), C22(H22), C24(H24), C19(H19), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C23(H23A,H23B,H23C), N3(H3A,H3B,H3C), C18(H18A,H18B,H18C),
 N4(H4A,H4B,H4C), C25(H25A,H25B,H25C), N2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 1.0000 -0.5000 0.5000 0.03494(6) Uani 1 2 d S T P . .
Pb2 Pb 0.39081(2) -0.47654(2) 0.26552(2) 0.03983(5) Uani 1 1 d . . . . .
Br1 Br 0.93515(6) -0.69479(3) 0.40231(3) 0.04875(11) Uani 1 1 d . . . . .
Br2 Br 1.26946(6) -0.49129(3) 0.41531(3) 0.05000(12) Uani 1 1 d . . . . .
Br3 Br 0.75845(6) -0.48120(3) 0.36467(3) 0.04537(11) Uani 1 1 d . . . . .
Br4 Br 0.25530(7) -0.67242(3) 0.15241(3) 0.05815(13) Uani 1 1 d . . . . .
Br5 Br 0.51335(7) -0.46012(4) 0.13771(3) 0.05741(13) Uani 1 1 d . . . . .
Br6 Br 0.04818(6) -0.46585(3) 0.20361(3) 0.04781(11) Uani 1 1 d . . . . .
Br7 Br 0.46657(7) -0.28497(3) 0.38011(3) 0.05434(12) Uani 1 1 d . . . . .
F1 F 0.8875(6) 0.0741(2) 0.7368(2) 0.1168(15) Uani 1 1 d . . . . .
N1 N 0.6232(5) -0.3281(2) 0.5361(2) 0.0486(9) Uani 1 1 d . . . . .
H1A H 0.6046 -0.3156 0.4939 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.5764 -0.3835 0.5177 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.7354 -0.3190 0.5583 0.058 Uiso 1 1 calc GR . . . .
C3 C 0.6381(7) -0.1780(3) 0.6404(3) 0.0540(12) Uani 1 1 d . . . . .
C5 C 0.5439(7) -0.2712(3) 0.6007(3) 0.0550(12) Uani 1 1 d . . . . .
H5 H 0.4255 -0.2745 0.5726 0.066 Uiso 1 1 calc R . . . .
C7 C 0.5580(8) -0.1185(4) 0.6248(4) 0.0721(16) Uani 1 1 d . . . . .
H7 H 0.4461 -0.1356 0.5909 0.087 Uiso 1 1 calc R . . . .
C13 C 0.8025(10) -0.0095(4) 0.7071(4) 0.0803(19) Uani 1 1 d . . . . .
C14 C 0.8022(8) -0.1495(4) 0.6920(3) 0.0667(15) Uani 1 1 d . . . . .
H14 H 0.8573 -0.1882 0.7046 0.080 Uiso 1 1 calc R . . . .
C15 C 0.8876(9) -0.0644(4) 0.7258(4) 0.0792(18) Uani 1 1 d . . . . .
H15 H 0.9994 -0.0456 0.7600 0.095 Uiso 1 1 calc R . . . .
C23 C 0.5385(9) -0.3059(4) 0.6611(4) 0.0826(19) Uani 1 1 d . . . . .
H23A H 0.4763 -0.3649 0.6317 0.124 Uiso 1 1 calc GR . . . .
H23B H 0.4826 -0.2716 0.7008 0.124 Uiso 1 1 calc GR . . . .
H23C H 0.6532 -0.3036 0.6894 0.124 Uiso 1 1 calc GR . . . .
C26 C 0.6436(10) -0.0338(4) 0.6595(4) 0.092(2) Uani 1 1 d . . . . .
H26 H 0.5891 0.0064 0.6492 0.111 Uiso 1 1 calc R . . . .
F2 F 0.3214(6) 0.0912(2) 0.6266(3) 0.1251(16) Uani 1 1 d . . . . .
N3 N 0.0665(5) -0.3109(2) 0.4033(2) 0.0501(10) Uani 1 1 d . . . . .
H3A H 0.0100 -0.3639 0.3651 0.060 Uiso 1 1 calc GR . . . .
H3B H 0.0870 -0.3080 0.4534 0.060 Uiso 1 1 calc GR . . . .
H3C H 0.1654 -0.2992 0.3934 0.060 Uiso 1 1 calc GR . . . .
C1 C 0.0637(6) -0.1547(3) 0.4611(3) 0.0475(11) Uani 1 1 d . . . . .
C8 C -0.0401(6) -0.2456(3) 0.3997(3) 0.0559(13) Uani 1 1 d . . . . .
H8 H -0.1403 -0.2550 0.4184 0.067 Uiso 1 1 calc R . . . .
C10 C 0.2619(8) -0.0266(4) 0.4972(5) 0.088(2) Uani 1 1 d . . . . .
H10 H 0.3374 0.0041 0.4833 0.106 Uiso 1 1 calc R . . . .
C11 C 0.0418(8) -0.1156(3) 0.5382(4) 0.0751(17) Uani 1 1 d . . . . .
H11 H -0.0333 -0.1450 0.5535 0.090 Uiso 1 1 calc R . . . .
C12 C 0.2355(8) 0.0092(3) 0.5720(4) 0.0730(17) Uani 1 1 d . . . . .
C16 C 0.1748(8) -0.1106(4) 0.4402(4) 0.0783(17) Uani 1 1 d . . . . .
H16 H 0.1923 -0.1366 0.3877 0.094 Uiso 1 1 calc R . . . .
C18 C -0.1034(8) -0.2624(4) 0.3121(3) 0.0791(19) Uani 1 1 d . . . . .
H18A H -0.0078 -0.2537 0.2921 0.119 Uiso 1 1 calc GR . . . .
H18B H -0.1769 -0.2233 0.3092 0.119 Uiso 1 1 calc GR . . . .
H18C H -0.1664 -0.3211 0.2784 0.119 Uiso 1 1 calc GR . . . .
C28 C 0.1296(9) -0.0330(4) 0.5939(4) 0.092(2) Uani 1 1 d . . . . .
H28 H 0.1149 -0.0066 0.6468 0.110 Uiso 1 1 calc R . . . .
F3 F 0.4346(6) 0.1037(3) 0.8160(3) 0.1407(18) Uani 1 1 d . . . . .
N4 N 1.0948(5) 0.3931(2) 1.0097(2) 0.0556(10) Uani 1 1 d . . . . .
H4A H 0.9994 0.4135 1.0143 0.067 Uiso 1 1 calc GR . . . .
H4B H 1.1811 0.4364 1.0238 0.067 Uiso 1 1 calc GR . . . .
H4C H 1.1186 0.3692 1.0433 0.067 Uiso 1 1 calc GR . . . .
C9 C 1.0698(7) 0.3253(3) 0.9206(3) 0.0537(12) Uani 1 1 d . . . . .
H9 H 1.0619 0.3548 0.8861 0.064 Uiso 1 1 calc R . . . .
C17 C 0.9027(7) 0.2636(3) 0.8924(3) 0.0540(13) Uani 1 1 d . . . . .
C20 C 0.7217(11) 0.1504(4) 0.8955(4) 0.091(2) Uani 1 1 d . . . . .
H20 H 0.7060 0.1104 0.9151 0.110 Uiso 1 1 calc R . . . .
C21 C 0.8798(9) 0.2039(3) 0.9212(3) 0.0720(16) Uani 1 1 d . . . . .
H21 H 0.9710 0.1998 0.9580 0.086 Uiso 1 1 calc R . . . .
C22 C 0.7648(8) 0.2669(3) 0.8372(3) 0.0672(15) Uani 1 1 d . . . . .
H22 H 0.7789 0.3064 0.8170 0.081 Uiso 1 1 calc R . . . .
C24 C 0.6073(9) 0.2137(4) 0.8112(4) 0.0825(19) Uani 1 1 d . . . . .
H24 H 0.5154 0.2169 0.7740 0.099 Uiso 1 1 calc R . . . .
C25 C 1.2256(8) 0.2857(4) 0.9163(4) 0.0779(17) Uani 1 1 d . . . . .
H25A H 1.3242 0.3295 0.9314 0.117 Uiso 1 1 calc GR . . . .
H25B H 1.2097 0.2409 0.8607 0.117 Uiso 1 1 calc GR . . . .
H25C H 1.2425 0.2614 0.9540 0.117 Uiso 1 1 calc GR . . . .
C29 C 0.5898(9) 0.1563(4) 0.8415(4) 0.088(2) Uani 1 1 d . . . . .
F4 F 1.2566(11) 0.0582(3) 0.9448(4) 0.238(4) Uani 1 1 d . . . . .
N2 N 1.0890(5) -0.3507(2) 0.7643(2) 0.0538(10) Uani 1 1 d . . . . .
H2A H 1.0643 -0.3383 0.7221 0.065 Uiso 1 1 calc GR . . . .
H2B H 1.0073 -0.3404 0.7902 0.065 Uiso 1 1 calc GR . . . .
H2C H 1.0952 -0.4063 0.7451 0.065 Uiso 1 1 calc GR . . . .
C2 C 1.2564(7) -0.2956(3) 0.8235(3) 0.0560(13) Uani 1 1 d . . . . .
H2 H 1.3438 -0.3084 0.7934 0.067 Uiso 1 1 calc R . . . .
C4 C 1.2517(8) -0.2010(3) 0.8538(3) 0.0631(14) Uani 1 1 d . . . . .
C6 C 1.3018(8) -0.3207(4) 0.8923(3) 0.0726(16) Uani 1 1 d . . . . .
H6A H 1.2189 -0.3081 0.9233 0.109 Uiso 1 1 calc GR . . . .
H6B H 1.4134 -0.2884 0.9285 0.109 Uiso 1 1 calc GR . . . .
H6C H 1.3018 -0.3816 0.8687 0.109 Uiso 1 1 calc GR . . . .
C19 C 1.1225(9) -0.1665(4) 0.8833(4) 0.088(2) Uani 1 1 d . . . . .
H19 H 1.0316 -0.2022 0.8837 0.106 Uiso 1 1 calc R . . . .
C27 C 1.253(2) -0.0285(6) 0.9139(6) 0.148(5) Uani 1 1 d . . . . .
C30 C 1.1245(14) -0.0792(5) 0.9125(5) 0.122(3) Uani 1 1 d . . . . .
H30 H 1.0340 -0.0565 0.9312 0.147 Uiso 1 1 calc R . . . .
C31 C 1.3830(12) -0.1470(4) 0.8558(5) 0.131(4) Uani 1 1 d . . . . .
H31 H 1.4734 -0.1688 0.8363 0.157 Uiso 1 1 calc R . . . .
C32 C 1.3839(18) -0.0593(6) 0.8867(8) 0.187(6) Uani 1 1 d . . . . .
H32 H 1.4751 -0.0221 0.8884 0.224 Uiso 1 1 calc R . . . .
O1 O 0.7794(5) 0.4533(3) 1.0110(2) 0.0664(10) Uani 1 1 d . . . . .
H1D H 0.7433 0.4768 1.0536 0.100 Uiso 1 1 d G . . . .
H1E H 0.6912 0.4374 0.9702 0.100 Uiso 1 1 d G . . . .
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'
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
Br1 Pb1 Br1 180.0 . 2_746 ?
Br2 Pb1 Br1 91.981(13) . 2_746 ?
Br2 Pb1 Br1 91.982(13) 2_746 . ?
Br2 Pb1 Br1 88.020(13) 2_746 2_746 ?
Br2 Pb1 Br1 88.017(13) . . ?
Br2 Pb1 Br2 180.0 2_746 . ?
Br2 Pb1 Br3 86.475(13) . . ?
Br2 Pb1 Br3 93.524(13) 2_746 . ?
Br2 Pb1 Br3 86.476(13) 2_746 2_746 ?
Br2 Pb1 Br3 93.525(13) . 2_746 ?
Br3 Pb1 Br1 93.734(13) 2_746 2_746 ?
Br3 Pb1 Br1 86.268(12) 2_746 . ?
Br3 Pb1 Br1 86.265(12) . 2_746 ?
Br3 Pb1 Br1 93.733(12) . . ?
Br3 Pb1 Br3 180.0 2_746 . ?
Br3 Pb2 Br2 83.507(12) . 1_455 ?
Br4 Pb2 Br2 90.512(14) . 1_455 ?
Br4 Pb2 Br3 99.196(13) . . ?
Br5 Pb2 Br2 177.472(15) . 1_455 ?
Br5 Pb2 Br3 94.202(14) . . ?
Br5 Pb2 Br4 90.911(15) . . ?
Br5 Pb2 Br7 94.954(15) . . ?
Br6 Pb2 Br2 86.808(14) . 1_455 ?
Br6 Pb2 Br3 169.941(13) . . ?
Br6 Pb2 Br4 83.565(14) . . ?
Br6 Pb2 Br5 95.428(15) . . ?
Br6 Pb2 Br7 88.780(14) . . ?
Br7 Pb2 Br2 83.898(13) . 1_455 ?
Br7 Pb2 Br3 87.498(13) . . ?
Br7 Pb2 Br4 170.769(15) . . ?
Pb1 Br3 Pb2 154.135(17) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 N1 H1A 109.5 . . ?
C5 N1 H1B 109.5 . . ?
C5 N1 H1C 109.5 . . ?
C7 C3 C5 119.5(5) . . ?
C14 C3 C5 122.6(5) . . ?
C14 C3 C7 117.9(5) . . ?
N1 C5 C3 109.9(4) . . ?
N1 C5 H5 107.8 . . ?
C3 C5 H5 107.8 . . ?
C23 C5 N1 109.2(4) . . ?
C23 C5 C3 114.1(4) . . ?
C23 C5 H5 107.8 . . ?
C3 C7 H7 120.0 . . ?
C3 C7 C26 120.0(6) . . ?
C26 C7 H7 120.0 . . ?
C15 C13 F1 118.5(7) . . ?
C26 C13 F1 118.7(7) . . ?
C26 C13 C15 122.8(6) . . ?
C3 C14 H14 119.2 . . ?
C3 C14 C15 121.6(5) . . ?
C15 C14 H14 119.2 . . ?
C13 C15 C14 117.6(6) . . ?
C13 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C5 C23 H23A 109.5 . . ?
C5 C23 H23B 109.5 . . ?
C5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C26 H26 119.9 . . ?
C13 C26 C7 120.2(6) . . ?
C13 C26 H26 119.9 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C8 N3 H3A 109.5 . . ?
C8 N3 H3B 109.5 . . ?
C8 N3 H3C 109.5 . . ?
C11 C1 C8 119.1(5) . . ?
C11 C1 C16 118.8(5) . . ?
C16 C1 C8 122.0(5) . . ?
N3 C8 C1 108.8(4) . . ?
N3 C8 H8 107.6 . . ?
C1 C8 H8 107.6 . . ?
C18 C8 N3 109.3(4) . . ?
C18 C8 C1 115.7(5) . . ?
C18 C8 H8 107.6 . . ?
C12 C10 H10 120.5 . . ?
C12 C10 C16 119.0(6) . . ?
C16 C10 H10 120.5 . . ?
C1 C11 H11 119.8 . . ?
C1 C11 C28 120.4(6) . . ?
C28 C11 H11 119.8 . . ?
C10 C12 F2 118.1(7) . . ?
C28 C12 F2 120.0(7) . . ?
C28 C12 C10 122.0(6) . . ?
C1 C16 C10 120.0(6) . . ?
C1 C16 H16 120.0 . . ?
C10 C16 H16 120.0 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C28 H28 120.1 . . ?
C12 C28 C11 119.9(6) . . ?
C12 C28 H28 120.1 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C9 N4 H4A 109.5 . . ?
C9 N4 H4B 109.5 . . ?
C9 N4 H4C 109.5 . . ?
N4 C9 H9 108.0 . . ?
C17 C9 N4 108.4(4) . . ?
C17 C9 H9 108.0 . . ?
C17 C9 C25 115.9(4) . . ?
C25 C9 N4 108.4(4) . . ?
C25 C9 H9 108.0 . . ?
C21 C17 C9 122.2(5) . . ?
C22 C17 C9 119.6(5) . . ?
C22 C17 C21 118.1(6) . . ?
C21 C20 H20 120.2 . . ?
C29 C20 H20 120.2 . . ?
C29 C20 C21 119.7(6) . . ?
C17 C21 H21 120.0 . . ?
C20 C21 C17 120.1(6) . . ?
C20 C21 H21 120.0 . . ?
C17 C22 H22 118.9 . . ?
C24 C22 C17 122.1(6) . . ?
C24 C22 H22 118.9 . . ?
C22 C24 H24 121.1 . . ?
C29 C24 C22 117.9(7) . . ?
C29 C24 H24 121.1 . . ?
C9 C25 H25A 109.5 . . ?
C9 C25 H25B 109.5 . . ?
C9 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F3 C29 C24 118.1(8) . . ?
C20 C29 F3 119.8(7) . . ?
C20 C29 C24 122.1(6) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
N2 C2 H2 107.7 . . ?
N2 C2 C4 110.5(4) . . ?
N2 C2 C6 109.0(4) . . ?
C4 C2 H2 107.7 . . ?
C4 C2 C6 113.9(4) . . ?
C6 C2 H2 107.7 . . ?
C19 C4 C2 122.3(5) . . ?
C31 C4 C2 119.7(6) . . ?
C31 C4 C19 118.0(6) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C19 H19 119.6 . . ?
C4 C19 C30 120.8(7) . . ?
C30 C19 H19 119.6 . . ?
C30 C27 F4 119.6(12) . . ?
C30 C27 C32 121.4(10) . . ?
C32 C27 F4 119.0(12) . . ?
C19 C30 H30 120.1 . . ?
C27 C30 C19 119.9(10) . . ?
C27 C30 H30 120.1 . . ?
C4 C31 H31 119.8 . . ?
C4 C31 C32 120.4(9) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 119.6(10) . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
H1D O1 H1E 104.5 . . ?
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 Br1 3.0164(4) 2_746 ?
Pb1 Br1 3.0164(4) . ?
Pb1 Br2 2.9934(4) 2_746 ?
Pb1 Br2 2.9934(4) . ?
Pb1 Br3 3.0117(4) 2_746 ?
Pb1 Br3 3.0117(4) . ?
Pb2 Br2 3.2508(5) 1_455 ?
Pb2 Br3 3.2005(5) . ?
Pb2 Br4 3.0792(5) . ?
Pb2 Br5 2.8792(5) . ?
Pb2 Br6 2.8455(5) . ?
Pb2 Br7 3.0061(5) . ?
F1 C13 1.372(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C5 1.505(5) . ?
C3 C5 1.513(7) . ?
C3 C7 1.378(7) . ?
C3 C14 1.373(7) . ?
C5 H5 0.9800 . ?
C5 C23 1.497(7) . ?
C7 H7 0.9300 . ?
C7 C26 1.378(8) . ?
C13 C15 1.353(8) . ?
C13 C26 1.318(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(8) . ?
C15 H15 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26 0.9300 . ?
F2 C12 1.355(6) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C8 1.512(6) . ?
C1 C8 1.525(6) . ?
C1 C11 1.355(7) . ?
C1 C16 1.364(7) . ?
C8 H8 0.9800 . ?
C8 C18 1.488(7) . ?
C10 H10 0.9300 . ?
C10 C12 1.330(9) . ?
C10 C16 1.390(8) . ?
C11 H11 0.9300 . ?
C11 C28 1.371(8) . ?
C12 C28 1.324(9) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C28 H28 0.9300 . ?
F3 C29 1.355(7) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C9 1.518(5) . ?
C9 H9 0.9800 . ?
C9 C17 1.498(7) . ?
C9 C25 1.502(7) . ?
C17 C21 1.381(7) . ?
C17 C22 1.377(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(9) . ?
C20 C29 1.353(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C24 1.373(8) . ?
C24 H24 0.9300 . ?
C24 C29 1.361(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
F4 C27 1.365(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C2 1.489(6) . ?
C2 H2 0.9800 . ?
C2 C4 1.508(7) . ?
C2 C6 1.512(7) . ?
C4 C19 1.360(8) . ?
C4 C31 1.347(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C30 1.379(9) . ?
C27 C30 1.302(14) . ?
C27 C32 1.333(15) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.385(12) . ?
C32 H32 0.9300 . ?
O1 H1D 0.8497 . ?
O1 H1E 0.8501 . ?
