#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:50:17 +0200 (Sun 05 de May de 2024) $
#$Revision: 291625 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/55/7715586.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_7715586
loop_
_publ_author_name
'Mączka, Mirosław'
'Sobczak, Szymon'
'Ptak, Maciej'
'Smółka, Szymon'
'Fedoruk, Katarzyna'
'Dybała, Filip'
'Herman, Artur P.'
'Paraguassu, Waldeci'
'Zaręba, Jan K'
'Kudrawiec, Robert'
'Sieradzki, Adam'
'Katrusiak, Andrzej'
_publ_section_title
;
 Revisiting a (001)-oriented layered lead chloride templated by
 1,2,4-triazolium: structural phase transitions, lattice dynamics and
 broadband photoluminescence.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6906
_journal_page_last               6919
_journal_paper_doi               10.1039/d4dt00406j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Cl4 Pb, 2(C2 H4 N3)'
_chemical_formula_sum            'C4 H8 Cl4 N6 Pb'
_chemical_formula_weight         489.15
_chemical_name_systematic        Tz2PbCl4
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.111(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.429(2)
_cell_length_b                   8.3075(4)
_cell_length_c                   7.3768(4)
_cell_measurement_reflns_used    5663
_cell_measurement_temperature    149.95(10)
_cell_measurement_theta_max      28.4290
_cell_measurement_theta_min      3.6620
_cell_volume                     1313.23(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.0772
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14206
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.984
_diffrn_reflns_theta_min         2.630
_exptl_absorpt_coefficient_mu    13.640
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.522
_refine_diff_density_min         -5.245
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.0065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0561
_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)+(0.0340P)²+19.0164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2518
_reflns_number_total             3100
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00406j2.cif
_cod_data_source_block           triag2pbcl4_iv_150_00
_cod_depositor_comments
'Adding full bibliography for 7715584--7715597.cif.'
_cod_original_cell_volume        1313.21(17)
_cod_database_code               7715586
_shelx_shelxl_version_number     2018/3
_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   0.291
_shelx_estimated_absorpt_t_min   0.049
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N3A-N2A \\sim N3B-N2B
 with sigma of 0.02
 N3B-C2B \\sim N3A-C2A
 with sigma of 0.02
 N2A-C1A \\sim N2B-C1B
 with sigma of 0.02
 N1B-C1B \\sim N1A-C1A
 with sigma of 0.02
 N1B-C2B \\sim N1A-C2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq, Uanis(Pb1) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl4)
\\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N3A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(N1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N2B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(N3B)
\\sim Ueq, Uanis(C2B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl2, Pb1, Cl1, Cl4, Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3B, N2B, C1B, C2B, N1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2B, C1B, N1B, N3B, C2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 N2A(H2A), N1B(H1B), N1A(H1A), N2B(H2B), C1A(H1AA), C1B(H1BA), C2A(H2AA),
 C2B(H2BA)
;
_shelx_res_file
;
TITL triag2pbcl4_04_150_00_a.res in P2(1)/c
    triag2pbcl4_iv_150_00.res
    created by SHELXL-2019/2 at 16:51:39 on 01-Mar-2024
REM Old TITL TRIAG2PbCl4_04_150_00 in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.362, Rweak 0.145, Alpha 0.027
REM <I/s> 1.180 for 198 systematic absences, Orientation as input
REM Formula found by SHELXT: C7 N3 Cl4 Pb
CELL 0.71073 21.4288 8.3075 7.3768 90 90.111 90
ZERR 4 0.0022 0.0004 0.0004 0 0.006 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl N Pb
UNIT 16 32 16 24 4
ISOR 0.01 0.02 Cl2 Pb1 Cl1 Cl4 Cl3
RIGU Cl2 Pb1 Cl1 Cl4 Cl3
RIGU N3B N2B C1B C2B N1B
ISOR 0.01 0.02 N3A N2A C1A C2A N1A
RIGU N2B C1B N1B N3B C2B
ISOR 0.01 0.02 N2B C1B N1B N3B C2B
SADI N3A N2A N3B N2B
SADI N3B C2B N3A C2A
SADI N2A C1A N2B C1B
SADI N1B C1B N1A C1A
SADI N1B C2B N1A C2A

L.S. 44
PLAN  5
SIZE 0.12 0.16 0.50
TEMP -123
CONF
list 4
MORE -1
BOND $H
fmap 2 53
acta 50
OMIT -24 2 1
OMIT -24 5 2
OMIT -22 2 3
OMIT 0 2 0
OMIT 0 4 0
OMIT 1 2 0
OMIT 4 1 0
OMIT 5 0 0
OMIT 8 0 0
OMIT 22 0 0
OMIT 22 1 2
OMIT 23 3 0
OMIT 23 5 2
OMIT 24 2 1
OMIT 25 3 0
REM <olex2.extras>
REM <HklSrc "%.\\triag2pbcl4_iv_150_00.hkl">
REM </olex2.extras>

WGHT    0.034000   19.016401
EXTI    0.006459
FVAR       0.29459
PB1   5    0.250000    0.492682    0.364652    11.00000    0.09531    0.01009 =
         0.01095   -0.00022    0.00042   -0.00012
CL1   3    0.249878    0.764151    0.141021    11.00000    0.12917    0.02051 =
         0.01730    0.00613    0.00042    0.00077
CL2   3    0.249813    0.184026    0.540444    11.00000    0.12405    0.02317 =
         0.02599    0.01196    0.00096    0.00024
CL4   3    0.382767    0.484368    0.361373    11.00000    0.08889    0.01403 =
         0.07415    0.00066   -0.01341   -0.00369
CL3   3    0.117276    0.484459    0.361671    11.00000    0.08869    0.01430 =
         0.07397    0.00122    0.01545    0.00323
N2A   4    0.395421    0.396935    0.855409    11.00000    0.05891    0.02602 =
         0.05757    0.00297   -0.00823    0.00166
AFIX  43
H2A   2    0.376464    0.304801    0.876103    11.00000   -1.20000
AFIX   0

N1B   4    0.088184    0.646556    0.831440    11.00000    0.07020    0.02531 =
         0.05323    0.00154    0.01673   -0.00456
AFIX  43
H1B   2    0.092944    0.751741    0.834260    11.00000   -1.20000
AFIX   0

N1A   4    0.412251    0.645851    0.831187    11.00000    0.07465    0.02279 =
         0.05629    0.00011   -0.01610   -0.00038
AFIX  43
H1A   2    0.407386    0.751028    0.832314    11.00000   -1.20000
AFIX   0

N2B   4    0.104341    0.397247    0.855414    11.00000    0.05948    0.02755 =
         0.05848    0.00213    0.01780   -0.00197
AFIX  43
H2B   2    0.123119    0.304867    0.876307    11.00000   -1.20000
AFIX   0

C1A   1    0.368997    0.537703    0.872716    11.00000    0.06854    0.03492 =
         0.05094   -0.00055   -0.00214    0.00938
AFIX  43
H1AA  2    0.327157    0.558550    0.907997    11.00000   -1.20000
AFIX   0

C1B   1    0.131312    0.537934    0.871881    11.00000    0.07191    0.03291 =
         0.05543    0.00471    0.00804   -0.00668
AFIX  43
H1BA  2    0.173365    0.558099    0.905980    11.00000   -1.20000
AFIX   0

N3A   4    0.455266    0.410119    0.801984    11.00000    0.07189    0.02632 =
         0.07670   -0.00078   -0.02655    0.00234
N3B   4    0.044610    0.411002    0.802831    11.00000    0.06119    0.02847 =
         0.07297   -0.00156    0.02408   -0.00193
C2A   1    0.465408    0.565787    0.786585    11.00000    0.05750    0.03206 =
         0.07586    0.00260   -0.01940   -0.00016
AFIX  43
H2AA  2    0.503555    0.614208    0.750309    11.00000   -1.20000
AFIX   0

C2B   1    0.035318    0.566307    0.784863    11.00000    0.06632    0.02977 =
         0.07452    0.00037    0.01604   -0.00170
AFIX  43
H2BA  2   -0.002463    0.614976    0.745456    11.00000   -1.20000
AFIX   0
HKLF 4




REM  triag2pbcl4_04_150_00_a.res in P2(1)/c
REM wR2 = 0.1259, GooF = S = 1.231, Restrained GooF = 1.270 for all data
REM R1 = 0.0561 for 2518 Fo > 4sig(Fo) and 0.0713 for all 3100 data
REM 137 parameters refined using 151 restraints

END

WGHT      0.0336     18.9071

REM Highest difference peak  1.522,  deepest hole -5.245,  1-sigma level  0.233
Q1    1   0.2787  0.5622  0.3404  11.00000  0.05    1.52
Q2    1   0.2220  0.5658  0.3870  11.00000  0.05    1.47
Q3    1   0.2517  0.6118  0.3570  11.00000  0.05    1.36
Q4    1   0.1764  0.5396  0.3625  11.00000  0.05    1.26
Q5    1   0.2460  0.3760  0.3869  11.00000  0.05    1.24
;
_shelx_res_checksum              64244
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.25000(2) 0.49268(4) 0.36465(4) 0.0388(2) Uani 1 1 d . U . . .
Cl1 Cl 0.2499(2) 0.7642(3) 0.1410(3) 0.0557(9) Uani 1 1 d . U . . .
Cl2 Cl 0.2498(2) 0.1840(3) 0.5404(4) 0.0577(9) Uani 1 1 d . U . . .
Cl4 Cl 0.38277(19) 0.4844(3) 0.3614(5) 0.0590(9) Uani 1 1 d . U . . .
Cl3 Cl 0.11728(19) 0.4845(3) 0.3617(5) 0.0590(9) Uani 1 1 d . U . . .
N2A N 0.3954(5) 0.3969(11) 0.8554(14) 0.048(2) Uani 1 1 d D U . . .
H2A H 0.376464 0.304801 0.876103 0.057 Uiso 1 1 calc R U . . .
N1B N 0.0882(5) 0.6466(11) 0.8314(14) 0.050(2) Uani 1 1 d D U . . .
H1B H 0.092944 0.751741 0.834260 0.059 Uiso 1 1 calc R U . . .
N1A N 0.4123(5) 0.6459(11) 0.8312(14) 0.051(3) Uani 1 1 d D U . . .
H1A H 0.407386 0.751028 0.832314 0.062 Uiso 1 1 calc R U . . .
N2B N 0.1043(5) 0.3972(11) 0.8554(14) 0.048(2) Uani 1 1 d D U . . .
H2B H 0.123119 0.304867 0.876307 0.058 Uiso 1 1 calc R U . . .
C1A C 0.3690(7) 0.5377(14) 0.8727(18) 0.051(3) Uani 1 1 d D U . . .
H1AA H 0.327157 0.558550 0.907997 0.062 Uiso 1 1 calc R U . . .
C1B C 0.1313(7) 0.5379(14) 0.8719(19) 0.053(3) Uani 1 1 d D U . . .
H1BA H 0.173365 0.558099 0.905980 0.064 Uiso 1 1 calc R U . . .
N3A N 0.4553(5) 0.4101(11) 0.8020(17) 0.058(3) Uani 1 1 d D U . . .
N3B N 0.0446(5) 0.4110(11) 0.8028(16) 0.054(2) Uani 1 1 d D U . . .
C2A C 0.4654(6) 0.5658(13) 0.787(2) 0.055(3) Uani 1 1 d D U . . .
H2AA H 0.503555 0.614208 0.750309 0.066 Uiso 1 1 calc R U . . .
C2B C 0.0353(7) 0.5663(13) 0.785(2) 0.057(3) Uani 1 1 d D U . . .
H2BA H -0.002463 0.614976 0.745456 0.068 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0953(4) 0.0101(2) 0.0109(2) -0.00022(11) 0.00042(17) -0.00012(18)
Cl1 0.129(3) 0.0205(11) 0.0173(11) 0.0061(8) 0.0004(14) 0.0008(14)
Cl2 0.124(3) 0.0232(12) 0.0260(13) 0.0120(9) 0.0010(15) 0.0002(15)
Cl4 0.089(2) 0.0140(11) 0.074(2) 0.0007(11) -0.0134(18) -0.0037(13)
Cl3 0.089(2) 0.0143(12) 0.074(2) 0.0012(11) 0.0154(18) 0.0032(13)
N2A 0.059(6) 0.026(4) 0.058(5) 0.003(4) -0.008(4) 0.002(4)
N1B 0.070(5) 0.025(4) 0.053(5) 0.002(3) 0.017(4) -0.005(3)
N1A 0.075(6) 0.023(4) 0.056(5) 0.000(4) -0.016(5) 0.000(4)
N2B 0.059(5) 0.028(4) 0.058(5) 0.002(3) 0.018(4) -0.002(3)
C1A 0.069(7) 0.035(5) 0.051(6) -0.001(5) -0.002(5) 0.009(5)
C1B 0.072(5) 0.033(4) 0.055(6) 0.005(4) 0.008(4) -0.007(4)
N3A 0.072(7) 0.026(4) 0.077(6) -0.001(4) -0.027(5) 0.002(5)
N3B 0.061(5) 0.028(4) 0.073(6) -0.002(4) 0.024(4) -0.002(3)
C2A 0.057(7) 0.032(5) 0.076(7) 0.003(5) -0.019(6) 0.000(5)
C2B 0.066(5) 0.030(4) 0.075(7) 0.000(4) 0.016(4) -0.002(4)
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 7 8 0.0869
0 7 -8 0.0832
1 1 -10 0.0738
1 -12 -1 0.4117
-1 0 10 0.0824
2 12 1 0.1383
30 1 0 0.0656
-30 0 0 0.0459
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
Cl1 Pb1 Cl1 81.448(12) . 4_576 ?
Cl1 Pb1 Cl2 170.64(8) . . ?
Cl1 Pb1 Cl2 85.36(8) . 4_565 ?
Cl1 Pb1 Cl2 107.91(8) 4_576 . ?
Cl1 Pb1 Cl4 90.82(11) . . ?
Cl1 Pb1 Cl3 90.86(11) . . ?
Cl2 Pb1 Cl1 166.80(8) 4_565 4_576 ?
Cl2 Pb1 Cl2 85.29(3) 4_565 . ?
Cl2 Pb1 Cl4 88.85(12) 4_565 . ?
Cl2 Pb1 Cl3 88.91(12) 4_565 . ?
Cl4 Pb1 Cl1 91.46(11) . 4_576 ?
Cl4 Pb1 Cl2 89.11(11) . . ?
Cl3 Pb1 Cl1 91.15(11) . 4_576 ?
Cl3 Pb1 Cl2 88.84(11) . . ?
Cl3 Pb1 Cl4 177.08(8) . . ?
Pb1 Cl1 Pb1 170.92(10) . 4_575 ?
Pb1 Cl2 Pb1 148.37(11) 4_566 . ?
C1A N2A H2A 124.2 . . ?
C1A N2A N3A 111.7(10) . . ?
N3A N2A H2A 124.2 . . ?
C1B N1B H1B 126.2 . . ?
C1B N1B C2B 107.7(10) . . ?
C2B N1B H1B 126.2 . . ?
C1A N1A H1A 126.0 . . ?
C1A N1A C2A 108.1(10) . . ?
C2A N1A H1A 126.0 . . ?
C1B N2B H2B 124.1 . . ?
C1B N2B N3B 111.8(10) . . ?
N3B N2B H2B 124.1 . . ?
N2A C1A N1A 106.3(12) . . ?
N2A C1A H1AA 126.9 . . ?
N1A C1A H1AA 126.9 . . ?
N1B C1B H1BA 126.9 . . ?
N2B C1B N1B 106.2(12) . . ?
N2B C1B H1BA 126.9 . . ?
C2A N3A N2A 105.2(10) . . ?
C2B N3B N2B 104.9(10) . . ?
N1A C2A H2AA 125.6 . . ?
N3A C2A N1A 108.7(12) . . ?
N3A C2A H2AA 125.6 . . ?
N1B C2B H2BA 125.3 . . ?
N3B C2B N1B 109.3(12) . . ?
N3B C2B H2BA 125.3 . . ?
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 Cl1 2.794(2) . ?
Pb1 Cl1 2.870(2) 4_576 ?
Pb1 Cl2 2.806(2) 4_565 ?
Pb1 Cl2 2.873(2) . ?
Pb1 Cl4 2.846(4) . ?
Pb1 Cl3 2.845(4) . ?
N2A H2A 0.8800 . ?
N2A C1A 1.306(13) . ?
N2A N3A 1.347(14) . ?
N1B H1B 0.8800 . ?
N1B C1B 1.325(15) . ?
N1B C2B 1.358(15) . ?
N1A H1A 0.8800 . ?
N1A C1A 1.327(15) . ?
N1A C2A 1.360(15) . ?
N2B H2B 0.8800 . ?
N2B C1B 1.309(13) . ?
N2B N3B 1.342(13) . ?
C1A H1AA 0.9500 . ?
C1B H1BA 0.9500 . ?
N3A C2A 1.316(14) . ?
N3B C2B 1.312(14) . ?
C2A H2AA 0.9500 . ?
C2B H2BA 0.9500 . ?
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
N2A N3A C2A N1A 0.3(14) . . . . ?
N2B N3B C2B N1B -1.9(14) . . . . ?
C1A N2A N3A C2A 0.1(14) . . . . ?
C1A N1A C2A N3A -0.6(15) . . . . ?
C1B N1B C2B N3B 2.4(15) . . . . ?
C1B N2B N3B C2B 0.7(14) . . . . ?
N3A N2A C1A N1A -0.4(15) . . . . ?
N3B N2B C1B N1B 0.8(14) . . . . ?
C2A N1A C1A N2A 0.6(15) . . . . ?
C2B N1B C1B N2B -1.9(15) . . . . ?
