#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:50:17 +0300 (Sun, 05 May 2024) $
#$Revision: 291625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715584.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_7715584
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                 90.149(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.419(2)
_cell_length_b                   8.3049(4)
_cell_length_c                   7.3363(4)
_cell_measurement_reflns_used    5873
_cell_measurement_temperature    100.2(8)
_cell_measurement_theta_max      28.3430
_cell_measurement_theta_min      3.6670
_cell_volume                     1305.00(15)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8.0772
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.907
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_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            14033
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.802
_diffrn_reflns_theta_min         2.630
_exptl_absorpt_coefficient_mu    13.726
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.491
_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    2.490
_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         1.901
_refine_diff_density_min         -5.705
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.0045(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   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3071
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0641
_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)+(0.0271P)²+28.7927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2544
_reflns_number_total             3071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00406j2.cif
_cod_data_source_block           triag2pbcl4_iv_100_00
_cod_depositor_comments
'Adding full bibliography for 7715584--7715597.cif.'
_cod_original_cell_volume        1305.01(16)
_cod_database_code               7715584
_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   0.290
_shelx_estimated_absorpt_t_min   0.048
_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_05_100_00c_a.res in P2(1)/c
    triag2pbcl4_iv_100_00.res
    created by SHELXL-2019/2 at 16:40:54 on 01-Mar-2024
REM Old TITL TRIAG2PbCl4_05_100_00c in P21/c #14
REM SHELXT solution in P2(1)/c: R1 0.401, Rweak 0.177, Alpha 0.022
REM <I/s> 1.357 for 199 systematic absences, Orientation a'=c, b'=-b, c'=a
REM Formula found by SHELXT: C7 N2B Cl4 Pb
CELL 0.71073 21.4193 8.3049 7.3363 90 90.149 90
ZERR 4 0.0021 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. 45
PLAN  5
SIZE 0.12 0.16 0.50
TEMP -173
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2
acta 50
OMIT -24 3 2
OMIT -24 4 1
OMIT -24 5 2
OMIT -23 1 2
OMIT -23 1 4
OMIT -23 4 1
OMIT -22 1 3
OMIT -22 2 1
OMIT -22 3 2
OMIT -22 4 3
OMIT -22 5 2
OMIT -21 4 1
OMIT 0 2 0
OMIT 0 4 0
OMIT 1 2 0
OMIT 8 0 0
OMIT 22 1 2
OMIT 22 2 1
OMIT 22 3 2
OMIT 23 5 2
OMIT 24 2 1
OMIT 24 3 2
OMIT 25 1 2
OMIT 25 3 0
OMIT 25 4 1
OMIT 27 3 0
REM <olex2.extras>
REM <HklSrc "%.\\triag2pbcl4_iv_100_00.hkl">
REM </olex2.extras>

WGHT    0.027100   28.792702
EXTI    0.004493
FVAR       2.81372
PB1   5    0.250003    0.491337    0.366066    11.00000    0.10125    0.00743 =
         0.00738   -0.00026    0.00036    0.00003
CL1   3    0.249832    0.764190    0.143606    11.00000    0.13072    0.01530 =
         0.01171    0.00406   -0.00032    0.00078
CL2   3    0.249938    0.179379    0.536061    11.00000    0.12299    0.01582 =
         0.01791    0.00752    0.00056    0.00063
CL4   3    0.382702    0.481533    0.363982    11.00000    0.08758    0.01132 =
         0.06677    0.00014   -0.01698   -0.00446
CL3   3    0.117232    0.481568    0.364079    11.00000    0.08526    0.01087 =
         0.06829    0.00071    0.01892    0.00326
N2A   4    0.395332    0.399656    0.857017    11.00000    0.05482    0.02328 =
         0.05026    0.00343   -0.01157    0.00390
AFIX  43
H2A   2    0.376224    0.307604    0.877297    11.00000   -1.20000
AFIX   0

N1B   4    0.086906    0.649614    0.831744    11.00000    0.06198    0.02295 =
         0.04944    0.00279    0.01979   -0.00132
AFIX  43
H1B   2    0.091533    0.754893    0.833307    11.00000   -1.20000
AFIX   0

N1A   4    0.413004    0.648922    0.832323    11.00000    0.06900    0.02026 =
         0.04988   -0.00127   -0.01985   -0.00027
AFIX  43
H1A   2    0.408447    0.754226    0.833230    11.00000   -1.20000
AFIX   0

N2B   4    0.104008    0.399848    0.856961    11.00000    0.05937    0.02250 =
         0.05059    0.00165    0.01793   -0.00380
AFIX  43
H2B   2    0.123020    0.307812    0.878371    11.00000   -1.20000
AFIX   0

C1A   1    0.369392    0.540895    0.874846    11.00000    0.06115    0.03106 =
         0.04246    0.00069   -0.00106    0.00802
AFIX  43
H1AA  2    0.327665    0.562476    0.910995    11.00000   -1.20000
AFIX   0

C1B   1    0.130188    0.540962    0.873818    11.00000    0.06364    0.02496 =
         0.04651    0.00305    0.00998   -0.00484
AFIX  43
H1BA  2    0.172088    0.561996    0.909305    11.00000   -1.20000
AFIX   0

N3A   4    0.454915    0.413195    0.803745    11.00000    0.06557    0.02350 =
         0.07079   -0.00051   -0.03246    0.00197
N3B   4    0.044442    0.413191    0.802843    11.00000    0.05812    0.02460 =
         0.07052   -0.00111    0.02544   -0.00181
C2A   1    0.465730    0.567445    0.787345    11.00000    0.05772    0.02811 =
         0.07272    0.00104   -0.02311    0.00002
AFIX  43
H2AA  2    0.504047    0.614616    0.750195    11.00000   -1.20000
AFIX   0

C2B   1    0.034212    0.567929    0.785893    11.00000    0.05808    0.02597 =
         0.06587    0.00093    0.02168   -0.00170
AFIX  43
H2BA  2   -0.003973    0.615479    0.747631    11.00000   -1.20000
AFIX   0
HKLF 4




REM  triag2pbcl4_05_100_00c_a.res in P2(1)/c
REM wR2 = 0.1297, GooF = S = 1.239, Restrained GooF = 1.285 for all data
REM R1 = 0.0641 for 2544 Fo > 4sig(Fo) and 0.0784 for all 3071 data
REM 137 parameters refined using 151 restraints

END

WGHT      0.0271     28.7616

REM Highest difference peak  1.901,  deepest hole -5.705,  1-sigma level  0.235
Q1    1   0.2736  0.5342  0.3537  11.00000  0.05    1.90
Q2    1   0.2265  0.5333  0.3802  11.00000  0.05    1.85
Q3    1   0.2519  0.6142  0.3642  11.00000  0.05    1.64
Q4    1   0.1716  0.5226  0.3633  11.00000  0.05    1.41
Q5    1   0.2500  0.3790  0.3740  11.00000  0.05    1.36
;
_shelx_res_checksum              65775
_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(3) 0.49134(4) 0.36607(5) 0.0387(2) Uani 1 1 d . U . . .
Cl1 Cl 0.2498(2) 0.7642(3) 0.1436(3) 0.0526(10) Uani 1 1 d . U . . .
Cl2 Cl 0.2499(2) 0.1794(3) 0.5361(4) 0.0522(10) Uani 1 1 d . U . . .
Cl4 Cl 0.3827(2) 0.4815(3) 0.3640(6) 0.0553(10) Uani 1 1 d . U . . .
Cl3 Cl 0.1172(2) 0.4816(3) 0.3641(5) 0.0548(10) Uani 1 1 d . U . . .
N2A N 0.3953(5) 0.3997(12) 0.8570(15) 0.043(3) Uani 1 1 d D U . . .
H2A H 0.376224 0.307604 0.877297 0.051 Uiso 1 1 calc R U . . .
N1B N 0.0869(5) 0.6496(12) 0.8317(15) 0.045(2) Uani 1 1 d D U . . .
H1B H 0.091533 0.754893 0.833307 0.054 Uiso 1 1 calc R U . . .
N1A N 0.4130(6) 0.6489(12) 0.8323(15) 0.046(3) Uani 1 1 d D U . . .
H1A H 0.408447 0.754226 0.833230 0.056 Uiso 1 1 calc R U . . .
N2B N 0.1040(6) 0.3998(12) 0.8570(15) 0.044(2) Uani 1 1 d D U . . .
H2B H 0.123020 0.307812 0.878371 0.053 Uiso 1 1 calc R U . . .
C1A C 0.3694(7) 0.5409(14) 0.8748(19) 0.045(3) Uani 1 1 d D U . . .
H1AA H 0.327665 0.562476 0.910995 0.054 Uiso 1 1 calc R U . . .
C1B C 0.1302(7) 0.5410(14) 0.8738(19) 0.045(3) Uani 1 1 d D U . . .
H1BA H 0.172088 0.561996 0.909305 0.054 Uiso 1 1 calc R U . . .
N3A N 0.4549(6) 0.4132(12) 0.8037(18) 0.053(3) Uani 1 1 d D U . . .
N3B N 0.0444(6) 0.4132(12) 0.8028(17) 0.051(3) Uani 1 1 d D U . . .
C2A C 0.4657(7) 0.5674(15) 0.787(2) 0.053(4) Uani 1 1 d D U . . .
H2AA H 0.504047 0.614616 0.750195 0.063 Uiso 1 1 calc R U . . .
C2B C 0.0342(7) 0.5679(14) 0.786(2) 0.050(3) Uani 1 1 d D U . . .
H2BA H -0.003973 0.615479 0.747631 0.060 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 0.1012(5) 0.0074(2) 0.0074(2) -0.00026(12) 0.00036(19) 0.0000(2)
Cl1 0.131(3) 0.0153(11) 0.0117(12) 0.0041(9) -0.0003(15) 0.0008(15)
Cl2 0.123(3) 0.0158(12) 0.0179(12) 0.0075(9) 0.0006(15) 0.0006(15)
Cl4 0.088(3) 0.0113(12) 0.067(2) 0.0001(12) -0.0170(19) -0.0045(14)
Cl3 0.085(3) 0.0109(12) 0.068(2) 0.0007(12) 0.0189(19) 0.0033(14)
N2A 0.055(6) 0.023(5) 0.050(6) 0.003(4) -0.012(5) 0.004(4)
N1B 0.062(5) 0.023(4) 0.049(5) 0.003(3) 0.020(4) -0.001(3)
N1A 0.069(7) 0.020(4) 0.050(6) -0.001(4) -0.020(5) 0.000(5)
N2B 0.059(5) 0.022(4) 0.051(5) 0.002(3) 0.018(4) -0.004(3)
C1A 0.061(7) 0.031(6) 0.042(6) 0.001(5) -0.001(5) 0.008(5)
C1B 0.064(5) 0.025(4) 0.047(6) 0.003(4) 0.010(4) -0.005(4)
N3A 0.066(7) 0.023(5) 0.071(7) -0.001(5) -0.032(5) 0.002(5)
N3B 0.058(5) 0.025(4) 0.071(6) -0.001(4) 0.025(4) -0.002(3)
C2A 0.058(7) 0.028(5) 0.073(8) 0.001(5) -0.023(6) 0.000(5)
C2B 0.058(5) 0.026(4) 0.066(7) 0.001(4) 0.022(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 80.844(13) . 4_576 ?
Cl1 Pb1 Cl2 84.59(8) . 4_565 ?
Cl1 Pb1 Cl2 169.94(8) . . ?
Cl1 Pb1 Cl4 91.14(12) . . ?
Cl1 Pb1 Cl3 91.17(12) . . ?
Cl2 Pb1 Cl1 165.44(8) 4_565 4_576 ?
Cl2 Pb1 Cl1 109.21(8) . 4_576 ?
Cl2 Pb1 Cl2 85.35(3) 4_565 . ?
Cl2 Pb1 Cl4 88.81(12) 4_565 . ?
Cl2 Pb1 Cl3 89.02(12) 4_565 . ?
Cl4 Pb1 Cl1 91.55(12) . 4_576 ?
Cl4 Pb1 Cl2 88.75(11) . . ?
Cl4 Pb1 Cl3 176.67(8) . . ?
Cl3 Pb1 Cl1 91.18(12) . 4_576 ?
Cl3 Pb1 Cl2 88.56(11) . . ?
Pb1 Cl1 Pb1 170.68(11) . 4_575 ?
Pb1 Cl2 Pb1 146.06(11) 4_566 . ?
C1A N2A H2A 124.5 . . ?
C1A N2A N3A 111.1(11) . . ?
N3A N2A H2A 124.5 . . ?
C1B N1B H1B 126.4 . . ?
C1B N1B C2B 107.3(11) . . ?
C2B N1B H1B 126.4 . . ?
C1A N1A H1A 126.1 . . ?
C1A N1A C2A 107.8(11) . . ?
C2A N1A H1A 126.1 . . ?
C1B N2B H2B 124.4 . . ?
C1B N2B N3B 111.3(11) . . ?
N3B N2B H2B 124.4 . . ?
N2A C1A N1A 106.4(12) . . ?
N2A C1A H1AA 126.8 . . ?
N1A C1A H1AA 126.8 . . ?
N1B C1B H1BA 126.6 . . ?
N2B C1B N1B 106.8(12) . . ?
N2B C1B H1BA 126.6 . . ?
C2A N3A N2A 106.1(12) . . ?
C2B N3B N2B 105.6(12) . . ?
N1A C2A H2AA 125.7 . . ?
N3A C2A N1A 108.6(13) . . ?
N3A C2A H2AA 125.7 . . ?
N1B C2B H2BA 125.4 . . ?
N3B C2B N1B 109.1(13) . . ?
N3B C2B H2BA 125.4 . . ?
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 2.793(2) . ?
Pb1 Cl1 2.875(2) 4_576 ?
Pb1 Cl2 2.806(3) 4_565 ?
Pb1 Cl2 2.875(3) . ?
Pb1 Cl4 2.844(5) . ?
Pb1 Cl3 2.845(4) . ?
N2A H2A 0.8800 . ?
N2A C1A 1.305(14) . ?
N2A N3A 1.340(15) . ?
N1B H1B 0.8800 . ?
N1B C1B 1.329(15) . ?
N1B C2B 1.358(16) . ?
N1A H1A 0.8800 . ?
N1A C1A 1.333(15) . ?
N1A C2A 1.358(16) . ?
N2B H2B 0.8800 . ?
N2B C1B 1.305(14) . ?
N2B N3B 1.340(15) . ?
C1A H1AA 0.9500 . ?
C1B H1BA 0.9500 . ?
N3A C2A 1.307(15) . ?
N3B C2B 1.309(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 0.6(16) . . . . ?
N2B N3B C2B N1B -0.8(16) . . . . ?
C1A N2A N3A C2A -0.4(15) . . . . ?
C1A N1A C2A N3A -0.6(16) . . . . ?
C1B N1B C2B N3B 1.2(16) . . . . ?
C1B N2B N3B C2B 0.1(15) . . . . ?
N3A N2A C1A N1A 0.0(15) . . . . ?
N3B N2B C1B N1B 0.6(15) . . . . ?
C2A N1A C1A N2A 0.4(15) . . . . ?
C2B N1B C1B N2B -1.1(15) . . . . ?
