#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:27:53 +0300 (Fri, 05 May 2023) $
#$Revision: 283100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131219.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_7131219
loop_
_publ_author_name
'Liu, Chen'
'Dai, Yuyang'
'Han, Qiqi'
'Liu, Chunmeng'
'Su, Yuanting'
_publ_section_title
;
 Crystalline heaviest pnictogen-dipyrromethenes: isolation,
 characterization, and reactivity.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2161
_journal_page_last               2164
_journal_paper_doi               10.1039/d2cc05736k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C48 H61 Cl2 N2 Sb, 2(C6 H6)'
_chemical_formula_sum            'C60 H73 Cl2 N2 Sb'
_chemical_formula_weight         1014.85
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-20 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.015(4)
_cell_angle_beta                 103.015(4)
_cell_angle_gamma                114.680(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7747(14)
_cell_length_b                   13.6594(16)
_cell_length_c                   20.446(2)
_cell_measurement_reflns_used    9448
_cell_measurement_temperature    129(2)
_cell_measurement_theta_max      54.11
_cell_measurement_theta_min      5.73
_cell_volume                     2894.7(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      129.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48124
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.344
_diffrn_reflns_theta_min         1.940
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4637
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1299 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.6178.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.048
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0725
_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)+(0.0358P)²+46.1560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10143
_reflns_number_total             10329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05736k2.cif
_cod_data_source_block           DPMSbCl2
_cod_depositor_comments
'Adding full bibliography for 7131216--7131219.cif.'
_cod_database_code               7131219
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C48(H48), C25(H25), C27(H27), C40(H40), C26(H26), C44(H44)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C2(H2), C8(H8), C7(H7), C21(H21), C12(H12), C14(H14),
 C53(H53), C36(H36), C38(H38), C54(H54), C52(H52), C49(H49), C50(H50), C57(H57),
  C51(H51), C55(H55), C60(H60), C58(H58), C59(H59), C56(H56)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C29(H29A,H29B,H29C), C16(H16A,H16B,H16C), C46(H46A,H46B,
 H46C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C47(H47A,H47B,H47C), C31(H31A,
 H31B,H31C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C30(H30A,H30B,
 H30C)
;
_platon_squeeze_void_probe_radius 1.20
_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
Sb1 Sb 0.50297(4) 0.83066(4) 0.27020(2) 0.02354(16) Uani 1 1 d . . . . .
Cl2 Cl 0.5292(2) 0.69008(17) 0.20193(11) 0.0449(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5274(2) 1.0124(2) 0.31702(10) 0.0471(6) Uani 1 1 d . . . . .
N2 N 0.4841(5) 0.8989(5) 0.1785(3) 0.0198(11) Uani 1 1 d . . . . .
N1 N 0.7062(5) 0.9118(5) 0.2861(3) 0.0179(11) Uani 1 1 d . . . . .
C19 C 0.7613(6) 0.8455(6) 0.3985(3) 0.0203(14) Uani 1 1 d . . . . .
C3 C 0.9032(6) 1.0039(6) 0.2680(4) 0.0244(15) Uani 1 1 d . . . . .
H3 H 0.971160 1.045577 0.247881 0.029 Uiso 1 1 calc R . . . .
C20 C 0.7488(6) 0.8988(6) 0.4543(3) 0.0226(14) Uani 1 1 d . . . . .
C10 C 0.8063(6) 1.0637(6) 0.1387(3) 0.0202(14) Uani 1 1 d . . . . .
C5 C 0.7156(6) 0.9989(6) 0.1794(3) 0.0202(13) Uani 1 1 d . . . . .
C6 C 0.5838(6) 0.9681(6) 0.1516(3) 0.0195(13) Uani 1 1 d . . . . .
C9 C 0.3702(6) 0.8863(5) 0.1366(3) 0.0195(13) Uani 1 1 d . . . . .
C24 C 0.7593(6) 0.7425(6) 0.4017(3) 0.0213(14) Uani 1 1 d . . . . .
C34 C 0.2395(6) 0.8115(6) 0.1460(3) 0.0211(14) Uani 1 1 d . . . . .
C48 C 0.2305(7) 0.9723(6) 0.2057(4) 0.0236(14) Uani 1 1 d . . . . .
H48 H 0.324669 1.004340 0.207349 0.028 Uiso 1 1 calc R . . . .
C4 C 0.7710(6) 0.9729(6) 0.2402(3) 0.0200(13) Uani 1 1 d . . . . .
C23 C 0.7415(7) 0.6919(6) 0.4607(4) 0.0278(16) Uani 1 1 d . . . . .
H23 H 0.740082 0.621974 0.463160 0.033 Uiso 1 1 calc R . . . .
C25 C 0.7661(7) 1.0154(6) 0.4540(4) 0.0277(16) Uani 1 1 d . . . . .
H25 H 0.744774 1.029592 0.405846 0.033 Uiso 1 1 calc R . . . .
C2 C 0.9172(7) 0.9637(6) 0.3292(4) 0.0264(15) Uani 1 1 d . . . . .
H2 H 0.996407 0.973096 0.359023 0.032 Uiso 1 1 calc R . . . .
C8 C 0.3962(7) 0.9488(6) 0.0823(4) 0.0249(15) Uani 1 1 d . . . . .
H8 H 0.333923 0.954987 0.046012 0.030 Uiso 1 1 calc R . . . .
C7 C 0.5277(7) 0.9990(6) 0.0913(3) 0.0243(15) Uani 1 1 d . . . . .
H7 H 0.572784 1.045959 0.062350 0.029 Uiso 1 1 calc R . . . .
C1 C 0.7933(7) 0.9060(6) 0.3398(3) 0.0222(14) Uani 1 1 d . . . . .
C27 C 0.7802(7) 0.6852(6) 0.3446(4) 0.0279(16) Uani 1 1 d . . . . .
H27 H 0.769518 0.723185 0.303431 0.034 Uiso 1 1 calc R . . . .
C21 C 0.7295(7) 0.8427(6) 0.5108(4) 0.0270(15) Uani 1 1 d . . . . .
H21 H 0.718133 0.876323 0.547992 0.032 Uiso 1 1 calc R . . . .
C22 C 0.7260(7) 0.7402(6) 0.5153(4) 0.0265(15) Uani 1 1 d . . . . .
C15 C 0.8834(7) 1.1746(6) 0.1571(3) 0.0240(14) Uani 1 1 d . . . . .
C12 C 0.9075(7) 1.0702(6) 0.0475(4) 0.0244(15) Uani 1 1 d . . . . .
H12 H 0.915016 1.034810 0.009782 0.029 Uiso 1 1 calc R . . . .
C40 C 0.2471(8) 0.6611(7) 0.0770(4) 0.0348(18) Uani 1 1 d . . . . .
H40 H 0.342109 0.706859 0.093062 0.042 Uiso 1 1 calc R . . . .
C39 C 0.1802(7) 0.7041(6) 0.1172(4) 0.0275(16) Uani 1 1 d . . . . .
C43 C 0.2226(9) 0.5435(7) 0.0876(5) 0.046(2) Uani 1 1 d . . . . .
H43A H 0.248550 0.537588 0.135876 0.068 Uiso 1 1 calc GR . . . .
H43B H 0.272955 0.521716 0.063526 0.068 Uiso 1 1 calc GR . . . .
H43C H 0.130599 0.496088 0.070067 0.068 Uiso 1 1 calc GR . . . .
C29 C 0.6842(8) 0.5680(6) 0.3275(4) 0.0349(18) Uani 1 1 d . . . . .
H29A H 0.699054 0.526981 0.365186 0.052 Uiso 1 1 calc GR . . . .
H29B H 0.694765 0.538079 0.286847 0.052 Uiso 1 1 calc GR . . . .
H29C H 0.596526 0.562766 0.319240 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.8170(7) 1.0100(6) 0.0834(3) 0.0237(14) Uani 1 1 d . . . . .
C16 C 0.8716(8) 1.2351(6) 0.2148(4) 0.0327(17) Uani 1 1 d . . . . .
H16A H 0.784083 1.230663 0.205581 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.934100 1.311247 0.219811 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.888766 1.202863 0.256519 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.9853(7) 1.1786(6) 0.0651(4) 0.0279(16) Uani 1 1 d . . . . .
C14 C 0.9732(7) 1.2302(7) 0.1198(4) 0.0307(16) Uani 1 1 d . . . . .
H14 H 1.027153 1.305233 0.132402 0.037 Uiso 1 1 calc R . . . .
C35 C 0.1729(6) 0.8547(6) 0.1780(4) 0.0233(14) Uani 1 1 d . . . . .
C46 C 0.1698(8) 1.0340(7) 0.1580(4) 0.0356(18) Uani 1 1 d . . . . .
H46A H 0.186280 1.029159 0.113497 0.053 Uiso 1 1 calc GR . . . .
H46B H 0.207924 1.110222 0.176401 0.053 Uiso 1 1 calc GR . . . .
H46C H 0.076558 1.001950 0.153715 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.7374(8) 0.8906(7) 0.0638(4) 0.0379(19) Uani 1 1 d . . . . .
H18A H 0.748312 0.851391 0.103066 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.765469 0.866625 0.027742 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.646249 0.875936 0.047726 0.057 Uiso 1 1 calc GR . . . .
C53 C 0.2001(8) 0.6712(8) 0.3167(5) 0.044(2) Uani 1 1 d . . . . .
H53 H 0.129751 0.684453 0.292774 0.052 Uiso 1 1 calc R . . . .
C28 C 0.9187(8) 0.6946(8) 0.3620(4) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.980037 0.771128 0.367631 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.930230 0.656044 0.325429 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.933964 0.662528 0.404088 0.060 Uiso 1 1 calc GR . . . .
C47 C 0.2173(8) 0.9873(8) 0.2773(4) 0.0387(19) Uani 1 1 d . . . . .
H47A H 0.125666 0.958187 0.276995 0.058 Uiso 1 1 calc GR . . . .
H47B H 0.259723 1.064560 0.293657 0.058 Uiso 1 1 calc GR . . . .
H47C H 0.257937 0.948584 0.307144 0.058 Uiso 1 1 calc GR . . . .
C31 C 0.8129(10) 0.7425(9) 0.6393(4) 0.051(2) Uani 1 1 d . . . . .
H31A H 0.895979 0.754475 0.630552 0.076 Uiso 1 1 calc GR . . . .
H31B H 0.799837 0.700142 0.677885 0.076 Uiso 1 1 calc GR . . . .
H31C H 0.812699 0.812517 0.649528 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.7052(8) 0.6812(7) 0.5775(4) 0.0373(19) Uani 1 1 d . . . . .
H26 H 0.706497 0.609629 0.569173 0.045 Uiso 1 1 calc R . . . .
C36 C 0.0479(7) 0.7866(6) 0.1811(4) 0.0302(16) Uani 1 1 d . . . . .
H36 H 0.002319 0.815101 0.202061 0.036 Uiso 1 1 calc R . . . .
C17 C 1.0825(8) 1.2392(8) 0.0258(5) 0.042(2) Uani 1 1 d . . . . .
H17A H 1.167692 1.245494 0.049751 0.063 Uiso 1 1 calc GR . . . .
H17B H 1.086080 1.311747 0.020936 0.063 Uiso 1 1 calc GR . . . .
H17C H 1.057052 1.199792 -0.019060 0.063 Uiso 1 1 calc GR . . . .
C37 C -0.0124(7) 0.6790(6) 0.1548(5) 0.0355(19) Uani 1 1 d . . . . .
C38 C 0.0549(7) 0.6395(6) 0.1226(4) 0.0357(18) Uani 1 1 d . . . . .
H38 H 0.014075 0.565913 0.103748 0.043 Uiso 1 1 calc R . . . .
C33 C 0.9053(9) 1.0929(7) 0.4852(5) 0.048(2) Uani 1 1 d . . . . .
H33A H 0.929134 1.080951 0.532616 0.072 Uiso 1 1 calc GR . . . .
H33B H 0.915614 1.167680 0.482557 0.072 Uiso 1 1 calc GR . . . .
H33C H 0.961240 1.080198 0.460662 0.072 Uiso 1 1 calc GR . . . .
C32 C 0.6740(11) 1.0357(9) 0.4890(5) 0.053(3) Uani 1 1 d . . . . .
H32A H 0.584973 0.983747 0.468280 0.080 Uiso 1 1 calc GR . . . .
H32B H 0.682430 1.109586 0.484006 0.080 Uiso 1 1 calc GR . . . .
H32C H 0.695872 1.026605 0.537095 0.080 Uiso 1 1 calc GR . . . .
C41 C -0.1641(9) 0.4995(7) 0.1840(5) 0.042(2) Uani 1 1 d . . . . .
H41A H -0.140628 0.461517 0.152523 0.062 Uiso 1 1 calc GR . . . .
H41B H -0.253844 0.456113 0.185531 0.062 Uiso 1 1 calc GR . . . .
H41C H -0.107294 0.510582 0.229159 0.062 Uiso 1 1 calc GR . . . .
C54 C 0.2245(9) 0.5908(8) 0.2916(5) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.172146 0.549989 0.249653 0.059 Uiso 1 1 calc R . . . .
C52 C 0.2777(10) 0.7325(8) 0.3766(5) 0.049(2) Uani 1 1 d . . . . .
H52 H 0.262471 0.789495 0.393550 0.059 Uiso 1 1 calc R . . . .
C44 C -0.1495(8) 0.6089(8) 0.1603(6) 0.048(2) Uani 1 1 d . . . . .
H44 H -0.165428 0.647686 0.196310 0.057 Uiso 1 1 calc R . . . .
C42 C 0.2067(9) 0.6736(8) 0.0019(4) 0.044(2) Uani 1 1 d . . . . .
H42A H 0.114158 0.628170 -0.015642 0.066 Uiso 1 1 calc GR . . . .
H42B H 0.255239 0.651133 -0.023143 0.066 Uiso 1 1 calc GR . . . .
H42C H 0.224908 0.749595 -0.003605 0.066 Uiso 1 1 calc GR . . . .
C49 C 0.3238(10) 0.5687(9) 0.3265(6) 0.054(3) Uani 1 1 d . . . . .
H49 H 0.339560 0.512295 0.309267 0.064 Uiso 1 1 calc R . . . .
C50 C 0.3994(9) 0.6288(10) 0.3863(6) 0.061(3) Uani 1 1 d . . . . .
H50 H 0.468012 0.613607 0.410524 0.073 Uiso 1 1 calc R . . . .
C57 C 0.4351(11) 0.3783(9) 0.1460(9) 0.080(5) Uani 1 1 d . . . . .
H57 H 0.404211 0.431864 0.135154 0.096 Uiso 1 1 calc R . . . .
C51 C 0.3786(10) 0.7108(9) 0.4122(5) 0.055(3) Uani 1 1 d . . . . .
H51 H 0.432314 0.752066 0.453825 0.066 Uiso 1 1 calc R . . . .
C55 C 0.5041(9) 0.2493(8) 0.1150(7) 0.057(3) Uani 1 1 d . . . . .
H55 H 0.523182 0.211680 0.083078 0.068 Uiso 1 1 calc R . . . .
C60 C 0.5141(10) 0.2220(9) 0.1783(6) 0.058(3) Uani 1 1 d . . . . .
H60 H 0.542373 0.167196 0.190296 0.070 Uiso 1 1 calc R . . . .
C45 C -0.2461(10) 0.5990(10) 0.0984(7) 0.067(3) Uani 1 1 d . . . . .
H45A H -0.234433 0.671336 0.086182 0.101 Uiso 1 1 calc GR . . . .
H45B H -0.332651 0.559478 0.105599 0.101 Uiso 1 1 calc GR . . . .
H45C H -0.235890 0.559388 0.061793 0.101 Uiso 1 1 calc GR . . . .
C30 C 0.5744(10) 0.6592(9) 0.5890(5) 0.057(3) Uani 1 1 d . . . . .
H30A H 0.567349 0.727799 0.593396 0.086 Uiso 1 1 calc GR . . . .
H30B H 0.564644 0.623878 0.630369 0.086 Uiso 1 1 calc GR . . . .
H30C H 0.506491 0.611759 0.550556 0.086 Uiso 1 1 calc GR . . . .
C58 C 0.4463(12) 0.3513(12) 0.2096(9) 0.087(5) Uani 1 1 d . . . . .
H58 H 0.427881 0.387814 0.242438 0.104 Uiso 1 1 calc R . . . .
C59 C 0.4841(11) 0.2717(10) 0.2267(7) 0.074(4) Uani 1 1 d . . . . .
H59 H 0.490037 0.250357 0.271120 0.089 Uiso 1 1 calc R . . . .
C56 C 0.4657(12) 0.3329(10) 0.0937(8) 0.083(4) Uani 1 1 d . . . . .
H56 H 0.461191 0.355617 0.049625 0.099 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0887 4.4825 '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
Cl2 Sb1 Cl1 160.99(8) . . ?
N2 Sb1 Cl2 84.38(16) . . ?
N2 Sb1 Cl1 82.01(16) . . ?
N2 Sb1 N1 88.9(2) . . ?
N1 Sb1 Cl2 82.93(16) . . ?
N1 Sb1 Cl1 83.59(16) . . ?
C6 N2 Sb1 126.8(4) . . ?
C9 N2 Sb1 125.0(4) . . ?
C9 N2 C6 108.2(5) . . ?
C4 N1 Sb1 125.2(4) . . ?
C1 N1 Sb1 125.5(5) . . ?
C1 N1 C4 109.1(5) . . ?
C20 C19 C1 119.0(6) . . ?
C24 C19 C20 120.8(6) . . ?
C24 C19 C1 119.8(6) . . ?
C2 C3 C4 108.3(6) . . ?
C19 C20 C25 120.9(6) . . ?
C21 C20 C19 117.4(7) . . ?
C21 C20 C25 121.5(6) . . ?
C15 C10 C5 120.7(6) . . ?
C15 C10 C11 120.7(6) . . ?
C11 C10 C5 118.5(6) . . ?
C6 C5 C10 117.0(6) . . ?
C4 C5 C10 116.1(6) . . ?
C4 C5 C6 126.9(6) . . ?
N2 C6 C5 125.3(6) . . ?
N2 C6 C7 107.7(6) . . ?
C5 C6 C7 126.9(6) . . ?
N2 C9 C34 124.3(6) . . ?
N2 C9 C8 108.7(6) . . ?
C8 C9 C34 126.9(6) . . ?
C19 C24 C23 118.5(6) . . ?
C19 C24 C27 122.5(6) . . ?
C23 C24 C27 119.0(6) . . ?
C39 C34 C9 119.8(6) . . ?
C39 C34 C35 120.8(6) . . ?
C35 C34 C9 119.0(6) . . ?
C35 C48 C46 110.1(6) . . ?
C35 C48 C47 112.8(6) . . ?
C47 C48 C46 110.6(6) . . ?
N1 C4 C3 106.6(6) . . ?
C5 C4 N1 126.6(6) . . ?
C5 C4 C3 126.9(6) . . ?
C22 C23 C24 122.3(7) . . ?
C20 C25 C32 112.1(7) . . ?
C33 C25 C20 110.5(6) . . ?
C33 C25 C32 111.3(8) . . ?
C3 C2 C1 107.7(6) . . ?
C7 C8 C9 107.7(6) . . ?
C8 C7 C6 107.6(6) . . ?
N1 C1 C19 125.0(6) . . ?
N1 C1 C2 108.3(6) . . ?
C2 C1 C19 126.7(6) . . ?
C24 C27 C28 110.3(6) . . ?
C29 C27 C24 113.0(6) . . ?
C29 C27 C28 110.3(7) . . ?
C22 C21 C20 123.0(7) . . ?
C23 C22 C21 117.9(7) . . ?
C23 C22 C26 120.2(7) . . ?
C21 C22 C26 121.9(7) . . ?
C10 C15 C16 121.9(6) . . ?
C10 C15 C14 118.4(7) . . ?
C14 C15 C16 119.6(7) . . ?
C13 C12 C11 122.0(7) . . ?
C39 C40 C43 112.7(7) . . ?
C39 C40 C42 110.0(6) . . ?
C43 C40 C42 111.1(7) . . ?
C34 C39 C40 120.6(7) . . ?
C34 C39 C38 118.1(7) . . ?
C38 C39 C40 121.2(7) . . ?
C10 C11 C18 121.5(6) . . ?
C12 C11 C10 118.3(7) . . ?
C12 C11 C18 120.2(6) . . ?
C12 C13 C14 118.8(7) . . ?
C12 C13 C17 120.0(7) . . ?
C14 C13 C17 121.2(7) . . ?
C13 C14 C15 121.8(7) . . ?
C34 C35 C48 122.4(6) . . ?
C36 C35 C34 118.2(7) . . ?
C36 C35 C48 119.3(6) . . ?
C54 C53 C52 119.9(9) . . ?
C31 C26 C22 111.5(7) . . ?
C30 C26 C22 111.0(7) . . ?
C30 C26 C31 111.5(8) . . ?
C37 C36 C35 122.5(7) . . ?
C36 C37 C38 117.9(7) . . ?
C36 C37 C44 119.6(8) . . ?
C38 C37 C44 122.5(8) . . ?
C37 C38 C39 122.4(7) . . ?
C53 C54 C49 120.7(10) . . ?
C53 C52 C51 119.7(10) . . ?
C41 C44 C37 111.9(7) . . ?
C45 C44 C37 112.2(8) . . ?
C45 C44 C41 112.7(9) . . ?
C50 C49 C54 119.1(10) . . ?
C49 C50 C51 121.5(9) . . ?
C58 C57 C56 125.1(12) . . ?
C50 C51 C52 119.0(10) . . ?
C60 C55 C56 122.4(12) . . ?
C55 C60 C59 121.6(12) . . ?
C57 C58 C59 119.7(13) . . ?
C58 C59 C60 118.9(15) . . ?
C57 C56 C55 112.2(13) . . ?
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
Sb1 Cl2 2.534(2) . ?
Sb1 Cl1 2.538(2) . ?
Sb1 N2 2.102(5) . ?
Sb1 N1 2.120(5) . ?
N2 C6 1.393(8) . ?
N2 C9 1.361(8) . ?
N1 C4 1.398(8) . ?
N1 C1 1.351(8) . ?
C19 C20 1.420(10) . ?
C19 C24 1.398(10) . ?
C19 C1 1.487(9) . ?
C3 C4 1.406(9) . ?
C3 C2 1.369(10) . ?
C20 C25 1.520(10) . ?
C20 C21 1.395(10) . ?
C10 C5 1.494(9) . ?
C10 C15 1.399(10) . ?
C10 C11 1.405(10) . ?
C5 C6 1.402(9) . ?
C5 C4 1.387(9) . ?
C6 C7 1.413(9) . ?
C9 C34 1.506(9) . ?
C9 C8 1.411(10) . ?
C24 C23 1.404(10) . ?
C24 C27 1.527(10) . ?
C34 C39 1.396(10) . ?
C34 C35 1.417(10) . ?
C48 C35 1.509(10) . ?
C48 C46 1.536(10) . ?
C48 C47 1.529(11) . ?
C23 C22 1.380(11) . ?
C25 C33 1.515(11) . ?
C25 C32 1.537(11) . ?
C2 C1 1.407(10) . ?
C8 C7 1.374(10) . ?
C27 C29 1.508(11) . ?
C27 C28 1.537(10) . ?
C21 C22 1.388(11) . ?
C22 C26 1.518(10) . ?
C15 C16 1.505(10) . ?
C15 C14 1.402(10) . ?
C12 C11 1.404(10) . ?
C12 C13 1.371(11) . ?
C40 C39 1.523(11) . ?
C40 C43 1.533(12) . ?
C40 C42 1.534(12) . ?
C39 C38 1.398(11) . ?
C11 C18 1.501(11) . ?
C13 C14 1.386(11) . ?
C13 C17 1.506(10) . ?
C35 C36 1.391(10) . ?
C53 C54 1.370(14) . ?
C53 C52 1.375(14) . ?
C31 C26 1.516(12) . ?
C26 C30 1.514(12) . ?
C36 C37 1.382(11) . ?
C37 C38 1.394(12) . ?
C37 C44 1.526(11) . ?
C41 C44 1.523(12) . ?
C54 C49 1.373(14) . ?
C52 C51 1.391(15) . ?
C44 C45 1.462(14) . ?
C49 C50 1.363(16) . ?
C50 C51 1.371(17) . ?
C57 C58 1.35(2) . ?
C57 C56 1.42(2) . ?
C55 C60 1.341(16) . ?
C55 C56 1.429(16) . ?
C60 C59 1.386(16) . ?
C58 C59 1.35(2) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 282 63 ' '
