#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:05:09 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300705 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/01/7250169.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_7250169
loop_
_publ_author_name
'van der Poll, Hendrik J.'
'Erasmus, Rudolph'
'Rademeyer, Melanie'
_publ_section_title
;
 Structures and band gaps of lead-free dabconium-containing hybrid
 alkali-metal halide perovskites
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2545
_journal_page_last               2558
_journal_paper_doi               10.1039/D4CE00907J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'Cl12 Cs4, 4(C6 H14 N2)'
_chemical_formula_sum            'C24 H56 Cl12 Cs4 N8'
_chemical_formula_weight         1413.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-10 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.638(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.1638(16)
_cell_length_b                   9.48990(10)
_cell_length_c                   32.6647(13)
_cell_measurement_reflns_used    47010
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      31.0460
_cell_measurement_theta_min      2.2840
_cell_volume                     9536.4(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury (Macrae  et al., 2008)'
_computing_publication_material  'Mercury (Macrae  et al., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      149.99(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            135520
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_min         1.981
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_description       block
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.000053(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         13501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0261P)²+14.1687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11485
_reflns_number_total             13501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00907j2.cif
_cod_data_source_block           DCsCl3
_cod_depositor_comments
'Adding full bibliography for 7250161--7250169.cif.'
_cod_original_cell_volume        9536.4(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250169
_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_min   0.706
_shelx_estimated_absorpt_t_max   0.706
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cs1 Cs 0.000000 0.000000 0.500000 0.01662(5) Uani 1 2 d S . P . .
Cs3 Cs -0.24893(2) 0.99898(2) 0.12508(2) 0.01635(4) Uani 1 1 d . . . . .
Cs5 Cs -0.500000 -0.00842(2) -0.250000 0.01630(5) Uani 1 2 d S T P . .
Cs2 Cs -0.12375(2) 0.49488(2) 0.31283(2) 0.01618(4) Uani 1 1 d . . . . .
Cs4 Cs -0.37176(2) 0.48660(2) -0.05989(2) 0.01625(4) Uani 1 1 d . . . . .
Cl12 Cl -0.44859(2) 0.28064(4) -0.16833(2) 0.01784(9) Uani 1 1 d . . . . .
Cl7 Cl -0.17233(2) 0.79576(4) 0.23728(2) 0.01876(9) Uani 1 1 d . . . . .
Cl5 Cl -0.19732(2) 0.30133(4) 0.19778(2) 0.01912(9) Uani 1 1 d . . . . .
Cl1 Cl -0.06657(2) -0.26992(4) 0.41754(2) 0.02031(9) Uani 1 1 d . . . . .
Cl2 Cl 0.07677(2) -0.03371(5) 0.48936(2) 0.01902(9) Uani 1 1 d . . . . .
Cl4 Cl -0.19928(2) 0.45793(5) 0.32617(2) 0.02195(9) Uani 1 1 d . . . . .
Cl9 Cl -0.29819(2) 0.74107(5) 0.02702(2) 0.02124(9) Uani 1 1 d . . . . .
Cl11 Cl -0.43773(2) 0.75860(4) -0.14353(2) 0.02050(9) Uani 1 1 d . . . . .
Cl8 Cl -0.17831(2) 1.04672(4) 0.10803(2) 0.01921(9) Uani 1 1 d . . . . .
Cl6 Cl -0.06137(2) 0.53911(5) 0.28266(2) 0.02056(10) Uani 1 1 d . . . . .
Cl3 Cl -0.05379(2) 0.24227(5) 0.39947(2) 0.02730(11) Uani 1 1 d . . . . .
Cl10 Cl -0.32747(2) 1.20745(5) 0.02310(2) 0.02684(10) Uani 1 1 d . . . . .
N8 N -0.72196(5) 0.50394(15) -0.20631(6) 0.0184(3) Uani 1 1 d . . . . .
H8 H -0.748406 0.501979 -0.245167 0.022 Uiso 1 1 calc R U . . .
N4 N -0.47000(5) 0.56669(16) 0.20822(6) 0.0189(3) Uani 1 1 d . . . . .
H4 H -0.494350 0.619304 0.199675 0.023 Uiso 1 1 calc R U . . .
N3 N -0.40824(5) 0.43388(16) 0.23001(6) 0.0193(3) Uani 1 1 d . . . . .
H3 H -0.383883 0.381374 0.238522 0.023 Uiso 1 1 calc R U . . .
N1 N -0.43806(5) 1.05673(17) 0.00106(7) 0.0234(3) Uani 1 1 d . . . . .
H1 H -0.436064 1.110631 0.028261 0.028 Uiso 1 1 calc R U . . .
N2 N -0.44226(6) 0.92124(17) -0.06682(7) 0.0240(4) Uani 1 1 d . . . . .
H2 H -0.443697 0.867860 -0.093671 0.029 Uiso 1 1 calc R U . . .
N5 N -0.68551(5) -0.06502(17) 0.12435(6) 0.0206(3) Uani 1 1 d . . . . .
H5 H -0.687032 -0.118702 0.148670 0.025 Uiso 1 1 calc R U . . .
N6 N -0.68183(5) 0.07075(16) 0.06284(6) 0.0203(3) Uani 1 1 d . . . . .
H6 H -0.680468 0.124887 0.038466 0.024 Uiso 1 1 calc R U . . .
N7 N -0.65520(6) 0.50949(18) -0.10835(7) 0.0253(4) Uani 1 1 d . . . . .
H7 H -0.628651 0.510224 -0.069538 0.030 Uiso 1 1 calc R U . . .
C23 C -0.64379(6) -0.09919(19) 0.13810(7) 0.0202(4) Uani 1 1 d . . . . .
H23A H -0.640647 -0.200466 0.138015 0.024 Uiso 1 1 calc R U . . .
H23B H -0.619411 -0.063667 0.174265 0.024 Uiso 1 1 calc R U . . .
C10 C -0.43170(7) 0.66286(19) 0.23560(8) 0.0239(4) Uani 1 1 d . . . . .
H10A H -0.419605 0.685339 0.272362 0.029 Uiso 1 1 calc R U . . .
H10B H -0.440537 0.749977 0.215084 0.029 Uiso 1 1 calc R U . . .
C11 C -0.45813(6) 0.44765(19) 0.24602(7) 0.0195(4) Uani 1 1 d . . . . .
H11A H -0.480558 0.375847 0.226578 0.023 Uiso 1 1 calc R U . . .
H11B H -0.455346 0.481453 0.276249 0.023 Uiso 1 1 calc R U . . .
C12 C -0.41499(6) 0.38620(18) 0.26754(7) 0.0186(4) Uani 1 1 d . . . . .
H12A H -0.391408 0.419188 0.304510 0.022 Uiso 1 1 calc R U . . .
H12B H -0.415810 0.284112 0.268104 0.022 Uiso 1 1 calc R U . . .
C14 C -0.70982(6) 0.65412(18) -0.18783(7) 0.0191(4) Uani 1 1 d . . . . .
H14A H -0.734017 0.703180 -0.195477 0.023 Uiso 1 1 calc R U . . .
H14B H -0.702680 0.701502 -0.207294 0.023 Uiso 1 1 calc R U . . .
C4 C -0.47715(6) 0.87007(19) -0.06809(7) 0.0194(4) Uani 1 1 d . . . . .
H4A H -0.472216 0.772025 -0.056973 0.023 Uiso 1 1 calc R U . . .
H4B H -0.505257 0.877720 -0.104896 0.023 Uiso 1 1 calc R U . . .
C7 C -0.48300(7) 0.5102(2) 0.15643(8) 0.0240(4) Uani 1 1 d . . . . .
H7A H -0.485336 0.586445 0.134814 0.029 Uiso 1 1 calc R U . . .
H7B H -0.510986 0.463595 0.134886 0.029 Uiso 1 1 calc R U . . .
C8 C -0.44826(7) 0.4057(2) 0.17190(8) 0.0248(4) Uani 1 1 d . . . . .
H8A H -0.458170 0.309907 0.168128 0.030 Uiso 1 1 calc R U . . .
H8B H -0.442180 0.417413 0.148048 0.030 Uiso 1 1 calc R U . . .
C9 C -0.39789(6) 0.5875(2) 0.23777(8) 0.0232(4) Uani 1 1 d . . . . .
H9A H -0.398857 0.622387 0.209066 0.028 Uiso 1 1 calc R U . . .
H9B H -0.368987 0.603940 0.272842 0.028 Uiso 1 1 calc R U . . .
C15 C -0.73037(7) 0.4285(2) -0.17408(8) 0.0238(4) Uani 1 1 d . . . . .
H15A H -0.740864 0.333926 -0.188293 0.029 Uiso 1 1 calc R U . . .
H15B H -0.752203 0.478202 -0.176541 0.029 Uiso 1 1 calc R U . . .
C3 C -0.47616(6) 0.96136(19) -0.02849(8) 0.0210(4) Uani 1 1 d . . . . .
H3A H -0.502695 1.016117 -0.048693 0.025 Uiso 1 1 calc R U . . .
H3B H -0.473964 0.901911 -0.002589 0.025 Uiso 1 1 calc R U . . .
C19 C -0.64461(7) -0.0300(2) 0.09502(8) 0.0236(4) Uani 1 1 d . . . . .
H19A H -0.617544 0.019547 0.112732 0.028 Uiso 1 1 calc R U . . .
H19B H -0.648164 -0.101211 0.070994 0.028 Uiso 1 1 calc R U . . .
C24 C -0.68700(8) 0.0878(2) 0.13286(9) 0.0325(5) Uani 1 1 d . . . . .
H24A H -0.665164 0.110441 0.171525 0.039 Uiso 1 1 calc R U . . .
H24B H -0.715307 0.112434 0.120111 0.039 Uiso 1 1 calc R U . . .
C21 C -0.72401(7) -0.0065(2) 0.02897(8) 0.0274(4) Uani 1 1 d . . . . .
H21A H -0.728057 -0.060147 0.000594 0.033 Uiso 1 1 calc R U . . .
H21B H -0.747878 0.059685 0.011570 0.033 Uiso 1 1 calc R U . . .
C22 C -0.72310(6) -0.1051(2) 0.06650(8) 0.0258(4) Uani 1 1 d . . . . .
H22A H -0.749993 -0.097087 0.059304 0.031 Uiso 1 1 calc R U . . .
H22B H -0.720025 -0.201952 0.059992 0.031 Uiso 1 1 calc R U . . .
C2 C -0.39863(7) 0.9016(2) -0.01187(10) 0.0323(5) Uani 1 1 d . . . . .
H2A H -0.376621 0.942418 -0.011088 0.039 Uiso 1 1 calc R U . . .
H2B H -0.392483 0.801839 -0.003718 0.039 Uiso 1 1 calc R U . . .
C16 C -0.68622(7) 0.4316(2) -0.19907(8) 0.0241(4) Uani 1 1 d . . . . .
H16A H -0.692698 0.332001 -0.207307 0.029 Uiso 1 1 calc R U . . .
H16B H -0.683190 0.471752 -0.223688 0.029 Uiso 1 1 calc R U . . .
C13 C -0.67079(7) 0.6555(2) -0.12666(8) 0.0299(5) Uani 1 1 d . . . . .
H13A H -0.647888 0.713460 -0.118995 0.036 Uiso 1 1 calc R U . . .
H13B H -0.678977 0.694672 -0.107190 0.036 Uiso 1 1 calc R U . . .
C20 C -0.67841(8) 0.1701(2) 0.10096(9) 0.0318(5) Uani 1 1 d . . . . .
H20A H -0.699522 0.245390 0.080405 0.038 Uiso 1 1 calc R U . . .
H20B H -0.649601 0.211607 0.125937 0.038 Uiso 1 1 calc R U . . .
C5 C -0.44277(8) 1.1563(2) -0.03761(10) 0.0350(5) Uani 1 1 d . . . . .
H5A H -0.416821 1.213729 -0.018318 0.042 Uiso 1 1 calc R U . . .
H5B H -0.467352 1.218173 -0.053484 0.042 Uiso 1 1 calc R U . . .
C1 C -0.39770(8) 0.9717(3) 0.02982(9) 0.0416(6) Uani 1 1 d . . . . .
H1A H -0.395935 0.901208 0.052745 0.050 Uiso 1 1 calc R U . . .
H1B H -0.372396 1.032228 0.053033 0.050 Uiso 1 1 calc R U . . .
C6 C -0.44964(9) 1.0735(2) -0.08213(9) 0.0407(6) Uani 1 1 d . . . . .
H6A H -0.479010 1.087523 -0.116724 0.049 Uiso 1 1 calc R U . . .
H6B H -0.429498 1.104979 -0.086200 0.049 Uiso 1 1 calc R U . . .
C17 C -0.64514(8) 0.4511(3) -0.14099(11) 0.0555(8) Uani 1 1 d . . . . .
H17A H -0.630401 0.361252 -0.125750 0.067 Uiso 1 1 calc R U . . .
H17B H -0.625974 0.514851 -0.139529 0.067 Uiso 1 1 calc R U . . .
C18 C -0.68828(11) 0.4226(4) -0.11553(11) 0.0699(11) Uani 1 1 d . . . . .
H18A H -0.692802 0.456738 -0.091650 0.084 Uiso 1 1 calc R U . . .
H18B H -0.678284 0.325786 -0.105545 0.084 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
Cl3 Cs1 Cl3 179.999(19) . 5_556 ?
Cl3 Cs1 Cl1 94.616(13) . . ?
Cl3 Cs1 Cl1 85.385(14) 5_556 . ?
Cl3 Cs1 Cl1 85.385(14) . 5_556 ?
Cl3 Cs1 Cl1 94.614(13) 5_556 5_556 ?
Cl1 Cs1 Cl1 179.999(18) . 5_556 ?
Cl3 Cs1 Cl2 91.032(13) . . ?
Cl3 Cs1 Cl2 88.967(13) 5_556 . ?
Cl1 Cs1 Cl2 99.343(11) . . ?
Cl1 Cs1 Cl2 80.657(11) 5_556 . ?
Cl3 Cs1 Cl2 88.968(12) . 5_556 ?
Cl3 Cs1 Cl2 91.033(13) 5_556 5_556 ?
Cl1 Cs1 Cl2 80.657(11) . 5_556 ?
Cl1 Cs1 Cl2 99.343(11) 5_556 5_556 ?
Cl2 Cs1 Cl2 180.0 . 5_556 ?
Cl8 Cs3 Cl10 97.269(13) . . ?
Cl8 Cs3 Cl5 78.079(11) . 1_565 ?
Cl10 Cs3 Cl5 86.483(14) . 1_565 ?
Cl8 Cs3 Cl9 88.912(12) . . ?
Cl10 Cs3 Cl9 84.909(14) . . ?
Cl5 Cs3 Cl9 163.361(11) 1_565 . ?
Cl8 Cs3 Cl7 88.290(12) . . ?
Cl10 Cs3 Cl7 173.483(12) . . ?
Cl5 Cs3 Cl7 91.366(13) 1_565 . ?
Cl9 Cs3 Cl7 98.647(13) . . ?
Cl8 Cs3 Cl4 166.817(12) . 4_455 ?
Cl10 Cs3 Cl4 92.413(13) . 4_455 ?
Cl5 Cs3 Cl4 93.674(11) 1_565 4_455 ?
Cl9 Cs3 Cl4 100.885(12) . 4_455 ?
Cl7 Cs3 Cl4 81.578(11) . 4_455 ?
Cl6 Cs5 Cl6 170.009(17) 8_455 7_455 ?
Cl6 Cs5 Cl12 91.617(11) 8_455 . ?
Cl6 Cs5 Cl12 96.427(11) 7_455 . ?
Cl6 Cs5 Cl12 96.426(11) 8_455 2_454 ?
Cl6 Cs5 Cl12 91.618(11) 7_455 2_454 ?
Cl12 Cs5 Cl12 72.821(16) . 2_454 ?
Cl6 Cs5 Cl11 93.059(12) 8_455 2_444 ?
Cl6 Cs5 Cl11 80.451(12) 7_455 2_444 ?
Cl12 Cs5 Cl11 166.360(11) . 2_444 ?
Cl12 Cs5 Cl11 93.914(12) 2_454 2_444 ?
Cl6 Cs5 Cl11 80.451(12) 8_455 1_545 ?
Cl6 Cs5 Cl11 93.059(12) 7_455 1_545 ?
Cl12 Cs5 Cl11 93.915(13) . 1_545 ?
Cl12 Cs5 Cl11 166.361(11) 2_454 1_545 ?
Cl11 Cs5 Cl11 99.493(17) 2_444 1_545 ?
Cl6 Cs2 Cl3 86.623(13) . . ?
Cl6 Cs2 Cl1 93.471(12) . 1_565 ?
Cl3 Cs2 Cl1 89.310(14) . 1_565 ?
Cl6 Cs2 Cl5 92.098(12) . . ?
Cl3 Cs2 Cl5 100.471(14) . . ?
Cl1 Cs2 Cl5 169.015(12) 1_565 . ?
Cl6 Cs2 Cl7 82.955(11) . . ?
Cl3 Cs2 Cl7 165.923(12) . . ?
Cl1 Cs2 Cl7 81.928(13) 1_565 . ?
Cl5 Cs2 Cl7 89.375(13) . . ?
Cl6 Cs2 Cl4 172.520(11) . . ?
Cl3 Cs2 Cl4 99.353(13) . . ?
Cl1 Cs2 Cl4 91.110(12) 1_565 . ?
Cl5 Cs2 Cl4 82.435(12) . . ?
Cl7 Cs2 Cl4 91.849(12) . . ?
Cl10 Cs4 Cl8 97.616(12) 1_545 7_465 ?
Cl10 Cs4 Cl12 91.031(13) 1_545 . ?
Cl8 Cs4 Cl12 83.822(11) 7_465 . ?
Cl10 Cs4 Cl9 100.501(14) 1_545 . ?
Cl8 Cs4 Cl9 88.536(12) 7_465 . ?
Cl12 Cs4 Cl9 166.932(11) . . ?
Cl10 Cs4 Cl11 165.055(13) 1_545 . ?
Cl8 Cs4 Cl11 96.114(11) 7_465 . ?
Cl12 Cs4 Cl11 84.597(13) . . ?
Cl9 Cs4 Cl11 85.700(14) . . ?
Cl10 Cs4 Cl2 84.085(12) 1_545 8_455 ?
Cl8 Cs4 Cl2 177.962(11) 7_465 8_455 ?
Cl12 Cs4 Cl2 97.294(11) . 8_455 ?
Cl9 Cs4 Cl2 90.051(11) . 8_455 ?
Cl11 Cs4 Cl2 82.314(11) . 8_455 ?
Cs4 Cl12 Cs5 160.951(15) . . ?
Cs2 Cl7 Cs3 157.469(15) . . ?
Cs2 Cl5 Cs3 155.242(14) . 1_545 ?
Cs1 Cl1 Cs2 161.737(15) . 1_545 ?
Cs1 Cl2 Cs4 159.284(15) . 8_556 ?
Cs3 Cl4 Cs2 160.575(16) 4_445 . ?
Cs4 Cl9 Cs3 158.545(16) . . ?
Cs4 Cl11 Cs5 164.339(15) . 1_565 ?
Cs3 Cl8 Cs4 161.119(15) . 7_465 ?
Cs2 Cl6 Cs5 167.730(16) . 7_455 ?
Cs2 Cl3 Cs1 162.351(18) . . ?
Cs4 Cl10 Cs3 157.745(18) 1_565 . ?
C15 N8 C16 109.49(14) . . ?
C15 N8 C14 110.13(14) . . ?
C16 N8 C14 110.11(15) . . ?
C15 N8 H8 109.0 . . ?
C16 N8 H8 109.0 . . ?
C14 N8 H8 109.0 . . ?
C7 N4 C11 109.78(14) . . ?
C7 N4 C10 109.73(15) . . ?
C11 N4 C10 109.29(15) . . ?
C7 N4 H4 109.3 . . ?
C11 N4 H4 109.3 . . ?
C10 N4 H4 109.3 . . ?
C9 N3 C8 109.88(15) . . ?
C9 N3 C12 110.11(14) . . ?
C8 N3 C12 109.79(15) . . ?
C9 N3 H3 109.0 . . ?
C8 N3 H3 109.0 . . ?
C12 N3 H3 109.0 . . ?
C3 N1 C5 110.54(16) . . ?
C3 N1 C1 109.49(17) . . ?
C5 N1 C1 109.98(17) . . ?
C3 N1 H1 108.9 . . ?
C5 N1 H1 108.9 . . ?
C1 N1 H1 108.9 . . ?
C2 N2 C4 111.25(16) . . ?
C2 N2 C6 109.92(16) . . ?
C4 N2 C6 109.16(17) . . ?
C2 N2 H2 108.8 . . ?
C4 N2 H2 108.8 . . ?
C6 N2 H2 108.8 . . ?
C24 N5 C22 110.44(16) . . ?
C24 N5 C23 109.74(16) . . ?
C22 N5 C23 110.06(15) . . ?
C24 N5 H5 108.9 . . ?
C22 N5 H5 108.9 . . ?
C23 N5 H5 108.9 . . ?
C21 N6 C20 110.36(17) . . ?
C21 N6 C19 110.60(15) . . ?
C20 N6 C19 109.50(16) . . ?
C21 N6 H6 108.8 . . ?
C20 N6 H6 108.8 . . ?
C19 N6 H6 108.8 . . ?
C18 N7 C13 110.7(2) . . ?
C18 N7 C17 110.3(2) . . ?
C13 N7 C17 108.27(19) . . ?
C18 N7 H7 109.2 . . ?
C13 N7 H7 109.2 . . ?
C17 N7 H7 109.2 . . ?
N5 C23 C19 108.15(15) . . ?
N5 C23 H23A 110.1 . . ?
C19 C23 H23A 110.1 . . ?
N5 C23 H23B 110.1 . . ?
C19 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
N4 C10 C9 107.95(14) . . ?
N4 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
N4 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N4 C11 C12 108.10(14) . . ?
N4 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
N4 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N3 C12 C11 107.45(14) . . ?
N3 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
N3 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
N8 C14 C13 108.43(14) . . ?
N8 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
N8 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N2 C4 C3 107.89(14) . . ?
N2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N4 C7 C8 107.86(15) . . ?
N4 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
N4 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N3 C8 C7 107.70(15) . . ?
N3 C8 H8A 110.2 . . ?
C7 C8 H8A 110.2 . . ?
N3 C8 H8B 110.2 . . ?
C7 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
N3 C9 C10 107.56(15) . . ?
N3 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
N3 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
N8 C15 C18 107.71(16) . . ?
N8 C15 H15A 110.2 . . ?
C18 C15 H15A 110.2 . . ?
N8 C15 H15B 110.2 . . ?
C18 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N1 C3 C4 108.53(15) . . ?
N1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N6 C19 C23 107.88(15) . . ?
N6 C19 H19A 110.1 . . ?
C23 C19 H19A 110.1 . . ?
N6 C19 H19B 110.1 . . ?
C23 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
N5 C24 C20 108.44(15) . . ?
N5 C24 H24A 110.0 . . ?
C20 C24 H24A 110.0 . . ?
N5 C24 H24B 110.0 . . ?
C20 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
N6 C21 C22 108.13(16) . . ?
N6 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
N6 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
N5 C22 C21 108.23(16) . . ?
N5 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
N5 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
N2 C2 C1 108.92(17) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C17 C16 N8 108.01(16) . . ?
C17 C16 H16A 110.1 . . ?
N8 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
N8 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
N7 C13 C14 108.67(15) . . ?
N7 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N7 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
N6 C20 C24 108.12(16) . . ?
N6 C20 H20A 110.1 . . ?
C24 C20 H20A 110.1 . . ?
N6 C20 H20B 110.1 . . ?
C24 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
N1 C5 C6 108.95(16) . . ?
N1 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N1 C1 C2 108.93(18) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C6 C5 108.41(16) . . ?
N2 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N7 C17 C16 109.76(19) . . ?
N7 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N7 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N7 C18 C15 110.12(18) . . ?
N7 C18 H18A 109.6 . . ?
C15 C18 H18A 109.6 . . ?
N7 C18 H18B 109.6 . . ?
C15 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
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
Cs1 Cl3 3.3630(5) . ?
Cs1 Cl3 3.3630(5) 5_556 ?
Cs1 Cl1 3.3937(5) . ?
Cs1 Cl1 3.3938(5) 5_556 ?
Cs1 Cl2 3.4162(5) . ?
Cs1 Cl2 3.4163(5) 5_556 ?
Cs3 Cl8 3.3343(5) . ?
Cs3 Cl10 3.3392(6) . ?
Cs3 Cl5 3.4179(5) 1_565 ?
Cs3 Cl9 3.4252(5) . ?
Cs3 Cl7 3.4259(5) . ?
Cs3 Cl4 3.4269(5) 4_455 ?
Cs5 Cl6 3.3444(4) 8_455 ?
Cs5 Cl6 3.3444(4) 7_455 ?
Cs5 Cl12 3.4085(5) . ?
Cs5 Cl12 3.4086(5) 2_454 ?
Cs5 Cl11 3.4216(5) 2_444 ?
Cs5 Cl11 3.4216(5) 1_545 ?
Cs2 Cl6 3.3324(4) . ?
Cs2 Cl3 3.3496(5) . ?
Cs2 Cl1 3.3946(5) 1_565 ?
Cs2 Cl5 3.3977(5) . ?
Cs2 Cl7 3.4183(5) . ?
Cs2 Cl4 3.4321(5) . ?
Cs4 Cl10 3.3351(5) 1_545 ?
Cs4 Cl8 3.3362(5) 7_465 ?
Cs4 Cl12 3.3887(5) . ?
Cs4 Cl9 3.4113(5) . ?
Cs4 Cl11 3.4121(5) . ?
Cs4 Cl2 3.4356(5) 8_455 ?
N8 C15 1.492(2) . ?
N8 C16 1.493(2) . ?
N8 C14 1.498(2) . ?
N8 H8 0.9800 . ?
N4 C7 1.494(2) . ?
N4 C11 1.496(2) . ?
N4 C10 1.498(2) . ?
N4 H4 0.9800 . ?
N3 C9 1.493(2) . ?
N3 C8 1.494(2) . ?
N3 C12 1.496(2) . ?
N3 H3 0.9800 . ?
N1 C3 1.483(2) . ?
N1 C5 1.484(3) . ?
N1 C1 1.490(3) . ?
N1 H1 0.9800 . ?
N2 C2 1.483(3) . ?
N2 C4 1.490(2) . ?
N2 C6 1.492(3) . ?
N2 H2 0.9800 . ?
N5 C24 1.485(3) . ?
N5 C22 1.492(2) . ?
N5 C23 1.494(2) . ?
N5 H5 0.9800 . ?
N6 C21 1.491(3) . ?
N6 C20 1.492(2) . ?
N6 C19 1.492(2) . ?
N6 H6 0.9800 . ?
N7 C18 1.472(3) . ?
N7 C13 1.476(3) . ?
N7 C17 1.484(3) . ?
N7 H7 0.9800 . ?
C23 C19 1.533(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C10 C9 1.524(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.526(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C13 1.519(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 C3 1.535(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 C8 1.524(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 C18 1.503(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C24 C20 1.520(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C21 C22 1.523(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C2 C1 1.493(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C16 C17 1.493(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C5 C6 1.505(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N8 H8 Cl4 0.98 2.05 3.0171(17) 167.8 5_465 yes
N4 H4 Cl12 0.98 2.07 3.0374(16) 170.4 5_465 yes
N3 H3 Cl7 0.98 2.05 3.0248(16) 171.9 4_445 yes
N1 H1 Cl1 0.98 2.04 3.0227(16) 177.4 4_465 yes
N2 H2 Cl11 0.98 2.08 3.0523(16) 172.3 . yes
N5 H5 Cl5 0.98 2.06 3.0242(16) 168.8 3_445 yes
N6 H6 Cl9 0.98 2.11 3.0453(16) 158.1 5_465 yes
N7 H7 Cl2 0.98 2.04 3.0038(17) 167.3 4_455 yes
C23 H23A Cl8 0.97 2.66 3.5243(19) 147.9 3_435 yes
C23 H23B Cl6 0.97 2.82 3.7738(19) 167.7 3_445 yes
C10 H10A Cl12 0.97 2.89 3.677(2) 138.9 6_566 yes
C10 H10B Cl6 0.97 2.74 3.5999(19) 147.4 4_455 yes
C11 H11A Cl11 0.97 2.86 3.787(2) 160.5 5_465 yes
C11 H11B Cl12 0.97 2.79 3.6292(19) 145.3 6_566 yes
C12 H12A Cl8 0.97 2.64 3.5843(19) 164.7 4_445 yes
C12 H12B Cl6 0.97 2.64 3.5163(18) 150.5 4_445 yes
C14 H14A Cl5 0.97 2.78 3.6396(19) 148.4 5_465 yes
C14 H14B Cl7 0.97 2.80 3.6891(19) 152.5 8_465 yes
C4 H4A Cl2 0.97 2.72 3.6197(19) 153.9 8_455 yes
C4 H4B Cl6 0.97 2.86 3.7510(19) 153.3 8_465 yes
C7 H7A Cl3 0.97 2.90 3.762(2) 148.0 4_455 yes
C8 H8A Cl6 0.97 2.85 3.699(2) 146.7 4_445 yes
C8 H8B Cl1 0.97 2.98 3.7490(19) 136.6 4_455 yes
C9 H9A Cl3 0.97 2.91 3.790(2) 151.0 4_455 yes
C9 H9B Cl5 0.97 2.90 3.5978(19) 129.9 4_455 yes
C15 H15B Cl5 0.97 2.69 3.602(2) 155.9 5_465 yes
C3 H3A Cl3 0.97 2.80 3.697(2) 154.9 8_465 yes
C19 H19A Cl11 0.97 2.75 3.674(2) 158.7 5_465 yes
C19 H19B Cl10 0.97 2.72 3.626(2) 156.6 5_465 yes
C24 H24A Cl7 0.97 2.94 3.627(2) 128.9 3_445 yes
C24 H24B Cl9 0.97 2.93 3.740(2) 141.6 3_445 yes
C21 H21B Cl9 0.97 2.98 3.820(2) 145.2 3_445 yes
C22 H22B Cl8 0.97 2.74 3.582(2) 145.3 3_435 yes
C2 H2A Cl10 0.97 2.94 3.724(2) 138.3 . yes
C2 H2B Cl2 0.97 2.78 3.642(2) 148.0 8_455 yes
C16 H16B Cl7 0.97 2.73 3.595(2) 148.9 8_465 yes
C13 H13A Cl1 0.97 2.76 3.666(2) 156.1 8_455 yes
C13 H13B Cl10 0.97 2.74 3.669(2) 160.5 5_475 yes
C20 H20A Cl8 0.97 2.95 3.581(2) 123.7 3_445 yes
C5 H5A Cl10 0.97 2.96 3.767(2) 141.6 . yes
C5 H5B Cl3 0.97 2.81 3.682(2) 149.9 8_465 yes
C6 H6A Cl6 0.97 2.99 3.848(3) 148.3 8_465 yes
C6 H6B Cl12 0.97 2.79 3.458(2) 126.5 1_565 yes
C17 H17A Cl3 0.97 2.85 3.557(2) 130.2 8_455 yes
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
C24 N5 C23 C19 -68.35(19) . . . . ?
C22 N5 C23 C19 53.39(19) . . . . ?
C7 N4 C10 C9 -48.7(2) . . . . ?
C11 N4 C10 C9 71.70(18) . . . . ?
C7 N4 C11 C12 71.15(18) . . . . ?
C10 N4 C11 C12 -49.24(18) . . . . ?
C9 N3 C12 C11 71.48(18) . . . . ?
C8 N3 C12 C11 -49.63(18) . . . . ?
N4 C11 C12 N3 -18.20(19) . . . . ?
C15 N8 C14 C13 56.3(2) . . . . ?
C16 N8 C14 C13 -64.6(2) . . . . ?
C2 N2 C4 C3 63.70(19) . . . . ?
C6 N2 C4 C3 -57.78(19) . . . . ?
C11 N4 C7 C8 -48.9(2) . . . . ?
C10 N4 C7 C8 71.23(19) . . . . ?
C9 N3 C8 C7 -49.3(2) . . . . ?
C12 N3 C8 C7 71.90(19) . . . . ?
N4 C7 C8 N3 -18.7(2) . . . . ?
C8 N3 C9 C10 71.83(19) . . . . ?
C12 N3 C9 C10 -49.2(2) . . . . ?
N4 C10 C9 N3 -19.0(2) . . . . ?
C16 N8 C15 C18 56.1(2) . . . . ?
C14 N8 C15 C18 -65.2(2) . . . . ?
C5 N1 C3 C4 64.29(19) . . . . ?
C1 N1 C3 C4 -57.0(2) . . . . ?
N2 C4 C3 N1 -6.0(2) . . . . ?
C21 N6 C19 C23 -68.06(19) . . . . ?
C20 N6 C19 C23 53.8(2) . . . . ?
N5 C23 C19 N6 12.2(2) . . . . ?
C22 N5 C24 C20 -68.2(2) . . . . ?
C23 N5 C24 C20 53.3(2) . . . . ?
C20 N6 C21 C22 -68.3(2) . . . . ?
C19 N6 C21 C22 53.0(2) . . . . ?
C24 N5 C22 C21 52.6(2) . . . . ?
C23 N5 C22 C21 -68.7(2) . . . . ?
N6 C21 C22 N5 13.1(2) . . . . ?
C4 N2 C2 C1 -54.9(2) . . . . ?
C6 N2 C2 C1 66.1(2) . . . . ?
C15 N8 C16 C17 -67.6(2) . . . . ?
C14 N8 C16 C17 53.7(2) . . . . ?
C18 N7 C13 C14 -64.2(2) . . . . ?
C17 N7 C13 C14 56.8(2) . . . . ?
N8 C14 C13 N7 7.1(2) . . . . ?
C21 N6 C20 C24 52.8(2) . . . . ?
C19 N6 C20 C24 -69.2(2) . . . . ?
N5 C24 C20 N6 12.9(3) . . . . ?
C3 N1 C5 C6 -55.6(2) . . . . ?
C1 N1 C5 C6 65.4(2) . . . . ?
C3 N1 C1 C2 66.9(2) . . . . ?
C5 N1 C1 C2 -54.7(3) . . . . ?
N2 C2 C1 N1 -9.3(3) . . . . ?
C2 N2 C6 C5 -55.1(2) . . . . ?
C4 N2 C6 C5 67.2(2) . . . . ?
N1 C5 C6 N2 -8.9(3) . . . . ?
C18 N7 C17 C16 52.6(3) . . . . ?
C13 N7 C17 C16 -68.7(3) . . . . ?
N8 C16 C17 N7 11.1(3) . . . . ?
C13 N7 C18 C15 55.6(3) . . . . ?
C17 N7 C18 C15 -64.2(3) . . . . ?
N8 C15 C18 N7 8.2(3) . . . . ?
