#------------------------------------------------------------------------------
#$Date: 2022-02-23 12:09:43 +0200 (Wed, 23 Feb 2022) $
#$Revision: 273129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/26/4112695.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_4112695
loop_
_publ_author_name
'Adriana V. Szeghalmi'
'Marco Erdmann'
'Volker Engel'
'Michael Schmitt'
'Stephan Amthor'
'Volker Kriegisch'
'Gilbert Nöll'
'Rainer Stahl'
'Christoph Lambert'
'Dirk Leusser'
'Dietmar Stalke'
'Manfred Zabel'
'Jürgen Popp'
_publ_contact_author_address
;Prof. Dr. C. Lambert
Am Hubland
97074 Würzburg
Germany
;
_publ_contact_author_email       lambert@chemie.uni-wuerzburg.de
_publ_contact_author_fax         ++49(0)931-8884606
_publ_contact_author_name        'C. Lambert'
_publ_contact_author_phone       ++49(0)931-8885318
_publ_section_title
;
 How Delocalized IsN,N,N',N'-Tetraphenylphenylenediamine Radical Cation?
 An Experimental and Theoretical Study on the Electronic and Molecular
 Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7834
_journal_page_last               7845
_journal_paper_doi               10.1021/ja0395386
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'University of Regensburg'
_chemical_formula_moiety         'C30 H24 N2, 0.5(C4 H8 O), Cl6 Sb'
_chemical_formula_sum            'C32 H28 Cl6 N2 O0.5 Sb'
_chemical_formula_weight         783.02
_chemical_name_systematic
'[N,N,N',N'-Tetraphenylphenylendiamino+][SbCl6-)]-THF'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.431(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.713(2)
_cell_length_b                   17.6662(10)
_cell_length_c                   18.0240(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.98
_cell_volume                     6732.1(11)
_computing_cell_refinement       'STOE (1998)'
_computing_data_collection       'STOE (1998)'
_computing_data_reduction        'STOE (1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE-IPDS diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32276
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.93
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.32
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'numerical from crystal shape ( X-RED. STOE, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'platelike rod'
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                3756
_reflns_number_total             6418
_reflns_threshold_expression     >4sigma(i)
_cod_data_source_file            ja0395386si20031118_044057.cif
_cod_data_source_block           00159
_cod_depositor_comments
;

2022-02-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H56 Cl12 N4 O Sb2'
_cod_original_formula_weight         1566.05
_cod_original_formula_moiety         '2(C30 H24 N2), C4 H8 O, 2(Cl6 Sb)'
_cod_original_formula_units_Z            4
_cod_database_code               4112695
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
N1 N Uani 0.25754(13) -0.40668(14) 1.00190(17) 1.000 0.0345(8)
C1 C Uani 0.31106(17) -0.44697(18) 1.0552(2) 1.000 0.0365(10)
C2 C Uani 0.37179(18) -0.4255(2) 1.0647(2) 1.000 0.0461(12)
C3 C Uani 0.4222(2) -0.4668(3) 1.1170(3) 1.000 0.0612(16)
C4 C Uani 0.4116(3) -0.5281(2) 1.1571(3) 1.000 0.0633(16)
C5 C Uani 0.3517(3) -0.5487(2) 1.1469(2) 1.000 0.0606(18)
C6 C Uani 0.3005(2) -0.5089(2) 1.0960(2) 1.000 0.0466(11)
C7 C Uani 0.20668(17) -0.45144(18) 0.9477(2) 1.000 0.0352(10)
C8 C Uani 0.21824(18) -0.49651(18) 0.8918(2) 1.000 0.0384(11)
C9 C Uani 0.1697(2) -0.54110(19) 0.8418(2) 1.000 0.0464(13)
C10 C Uani 0.1114(2) -0.5417(2) 0.8483(2) 1.000 0.0527(14)
C11 C Uani 0.1014(2) -0.4975(2) 0.9057(3) 1.000 0.0610(16)
C12 C Uani 0.14867(18) -0.4515(2) 0.9552(2) 1.000 0.0506(14)
C13 C Uani 0.25384(16) -0.32946(16) 1.0010(2) 1.000 0.0312(8)
C14 C Uani 0.21139(17) -0.29087(18) 0.9343(2) 1.000 0.0348(11)
C15 C Uani 0.20751(16) -0.21414(19) 0.9332(2) 1.000 0.0341(11)
N2 N Uani 0.16314(12) -0.25004(17) 0.57476(15) 1.000 0.0345(7)
C16 C Uani 0.14041(16) -0.32041(19) 0.5938(2) 1.000 0.0362(11)
C17 C Uani 0.07762(19) -0.3389(2) 0.5563(3) 1.000 0.0554(14)
C18 C Uani 0.0560(2) -0.4078(3) 0.5723(3) 1.000 0.0769(19)
C19 C Uani 0.0969(3) -0.4565(3) 0.6258(3) 1.000 0.073(2)
C20 C Uani 0.1590(2) -0.4377(2) 0.6631(3) 1.000 0.0633(16)
C21 C Uani 0.18154(19) -0.3697(2) 0.6475(2) 1.000 0.0484(12)
C22 C Uani 0.14296(16) -0.18105(19) 0.6003(2) 1.000 0.0360(11)
C23 C Uani 0.1083(2) -0.1284(2) 0.5465(2) 1.000 0.0581(16)
C24 C Uani 0.0908(2) -0.0619(2) 0.5723(3) 1.000 0.0667(17)
C25 C Uani 0.1087(2) -0.0475(2) 0.6520(3) 1.000 0.0617(16)
C26 C Uani 0.1435(3) -0.0999(3) 0.7061(3) 1.000 0.0731(18)
C27 C Uani 0.1608(2) -0.1671(2) 0.6806(2) 1.000 0.0605(14)
C28 C Uani 0.20569(14) -0.2500(2) 0.53778(17) 1.000 0.0318(8)
C29 C Uani 0.21757(16) -0.31651(19) 0.5015(2) 1.000 0.0379(11)
C30 C Uani 0.26070(17) -0.31629(18) 0.4661(2) 1.000 0.0371(11)
O1 O Uiso 0.00000 -0.3578(13) 0.75000 1.000 0.374(11)
C31 C Uiso 0.0547(6) -0.3046(7) 0.7672(7) 1.000 0.202(5)
C32 C Uiso 0.0343(6) -0.2271(8) 0.7528(10) 1.000 0.250(7)
Sb1 Sb Uani 0.38951(1) -0.24972(1) 0.84498(1) 1.000 0.0341(1)
Cl1 Cl Uani 0.42249(5) -0.24679(7) 0.98549(5) 1.000 0.0596(3)
Cl2 Cl Uani 0.46464(5) -0.34457(6) 0.85305(8) 1.000 0.0629(4)
Cl3 Cl Uani 0.35365(6) -0.24933(6) 0.70602(6) 1.000 0.0634(4)
Cl4 Cl Uani 0.31456(5) -0.15401(5) 0.83938(7) 1.000 0.0557(3)
Cl5 Cl Uani 0.46462(5) -0.15518(5) 0.84931(6) 1.000 0.0509(3)
Cl6 Cl Uani 0.31487(5) -0.34534(5) 0.84078(6) 1.000 0.0494(3)
H2A H Uiso 0.37890 -0.38430 1.03690 1.000 0.0550
H3A H Uiso 0.46350 -0.45260 1.12480 1.000 0.0740
H4A H Uiso 0.44560 -0.55560 1.19130 1.000 0.0760
H5A H Uiso 0.34500 -0.59020 1.17450 1.000 0.0730
H6A H Uiso 0.25950 -0.52340 1.08920 1.000 0.0560
H8A H Uiso 0.25790 -0.49690 0.88770 1.000 0.0460
H9A H Uiso 0.17670 -0.57100 0.80340 1.000 0.0560
H10A H Uiso 0.07890 -0.57160 0.81440 1.000 0.0630
H11A H Uiso 0.06220 -0.49870 0.91120 1.000 0.0730
H12A H Uiso 0.14130 -0.42110 0.99300 1.000 0.0600
H14 H Uiso 0.18570 -0.31840 0.89050 1.000 0.0420
H15 H Uiso 0.17910 -0.18990 0.88870 1.000 0.0410
H17A H Uiso 0.05000 -0.30540 0.52050 1.000 0.0670
H18A H Uiso 0.01370 -0.42110 0.54670 1.000 0.0920
H19A H Uiso 0.08210 -0.50260 0.63690 1.000 0.0870
H20A H Uiso 0.18630 -0.47120 0.69930 1.000 0.0760
H21A H Uiso 0.22400 -0.35700 0.67280 1.000 0.0580
H23A H Uiso 0.09650 -0.13760 0.49220 1.000 0.0700
H24A H Uiso 0.06680 -0.02660 0.53540 1.000 0.0800
H25A H Uiso 0.09710 -0.00230 0.66950 1.000 0.0740
H26A H Uiso 0.15570 -0.09030 0.76030 1.000 0.0880
H27A H Uiso 0.18440 -0.20280 0.71750 1.000 0.0720
H29 H Uiso 0.19550 -0.36070 0.50210 1.000 0.0450
H30 H Uiso 0.26850 -0.36080 0.44360 1.000 0.0440
H31A H Uiso 0.08270 -0.31030 0.82240 1.000 0.2420
H31B H Uiso 0.07840 -0.31760 0.73390 1.000 0.2420
H32A H Uiso 0.03740 -0.20900 0.70360 1.000 0.3000
H32B H Uiso 0.05990 -0.19500 0.79630 1.000 0.3000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -0.5866 1.5461 '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'
N N 0.0061 0.0033 '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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.0290
1.00 0.00 1.00 0.0590
-1.00 0.00 -1.00 0.0700
1.00 0.00 -1.00 0.0410
0.00 1.00 0.00 0.2860
0.00 -1.00 0.00 0.3530
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 Sb1 Cl2 90.61(5) . . yes
Cl1 Sb1 Cl3 177.70(5) . . yes
Cl1 Sb1 Cl4 88.37(4) . . yes
Cl1 Sb1 Cl5 90.39(4) . . yes
Cl1 Sb1 Cl6 89.58(4) . . yes
Cl2 Sb1 Cl3 91.68(5) . . yes
Cl2 Sb1 Cl4 178.97(4) . . yes
Cl2 Sb1 Cl5 90.16(4) . . yes
Cl2 Sb1 Cl6 89.34(4) . . yes
Cl3 Sb1 Cl4 89.35(4) . . yes
Cl3 Sb1 Cl5 89.89(4) . . yes
Cl3 Sb1 Cl6 90.16(4) . . yes
Cl4 Sb1 Cl5 89.76(4) . . yes
Cl4 Sb1 Cl6 90.73(4) . . yes
Cl5 Sb1 Cl6 179.50(4) . . yes
C31 O1 C31 102.2(15) . 2_556 yes
C1 N1 C7 117.0(3) . . yes
C1 N1 C13 122.5(3) . . yes
C7 N1 C13 120.5(3) . . yes
C16 N2 C22 118.3(3) . . yes
C16 N2 C28 120.0(3) . . yes
C22 N2 C28 121.6(3) . . yes
C2 C1 C6 120.6(3) . . no
N1 C1 C2 120.8(3) . . yes
N1 C1 C6 118.6(4) . . yes
C1 C2 C3 118.5(4) . . no
C2 C3 C4 120.7(5) . . no
C3 C4 C5 120.1(5) . . no
C4 C5 C6 120.9(4) . . no
C1 C6 C5 119.1(4) . . no
N1 C7 C8 119.3(4) . . yes
N1 C7 C12 119.5(3) . . yes
C8 C7 C12 121.1(3) . . no
C7 C8 C9 118.9(4) . . no
C8 C9 C10 120.8(3) . . no
C9 C10 C11 119.2(4) . . no
C10 C11 C12 121.0(4) . . no
C7 C12 C11 119.0(4) . . no
C14 C13 C15 118.1(3) . 7_547 no
N1 C13 C14 120.8(3) . . yes
N1 C13 C15 121.1(3) . 7_547 yes
C13 C14 C15 121.0(3) . . no
C13 C15 C14 120.9(3) 7_547 . no
C1 C2 H2A 120.70 . . no
C3 C2 H2A 120.81 . . no
C4 C3 H3A 119.64 . . no
C2 C3 H3A 119.64 . . no
C5 C4 H4A 119.96 . . no
C3 C4 H4A 119.92 . . no
C6 C5 H5A 119.62 . . no
C4 C5 H5A 119.49 . . no
C1 C6 H6A 120.42 . . no
C5 C6 H6A 120.45 . . no
C7 C8 H8A 120.62 . . no
C9 C8 H8A 120.48 . . no
C8 C9 H9A 119.68 . . no
C10 C9 H9A 119.50 . . no
C11 C10 H10A 120.31 . . no
C9 C10 H10A 120.45 . . no
C10 C11 H11A 119.51 . . no
C12 C11 H11A 119.48 . . no
C11 C12 H12A 120.50 . . no
C7 C12 H12A 120.54 . . no
C15 C14 H14 119.52 . . no
C13 C14 H14 119.49 . . no
C14 C15 H15 119.54 . . no
C13 C15 H15 119.59 7_547 . no
N2 C16 C21 120.2(3) . . yes
N2 C16 C17 119.2(3) . . yes
C17 C16 C21 120.6(3) . . no
C16 C17 C18 119.4(4) . . no
C17 C18 C19 119.9(5) . . no
C18 C19 C20 120.5(5) . . no
C19 C20 C21 120.5(4) . . no
C16 C21 C20 119.2(4) . . no
N2 C22 C27 118.9(3) . . yes
C23 C22 C27 119.8(3) . . no
N2 C22 C23 121.3(3) . . yes
C22 C23 C24 120.3(4) . . no
C23 C24 C25 120.2(4) . . no
C24 C25 C26 119.7(4) . . no
C25 C26 C27 120.4(4) . . no
C22 C27 C26 119.6(4) . . no
N2 C28 C30 121.2(3) . 7_546 yes
C29 C28 C30 117.8(3) . 7_546 no
N2 C28 C29 121.0(3) . . yes
C28 C29 C30 120.6(3) . . no
C28 C30 C29 121.6(3) 7_546 . no
C16 C17 H17A 120.35 . . no
C18 C17 H17A 120.30 . . no
C19 C18 H18A 120.10 . . no
C17 C18 H18A 119.99 . . no
C18 C19 H19A 119.71 . . no
C20 C19 H19A 119.82 . . no
C19 C20 H20A 119.70 . . no
C21 C20 H20A 119.80 . . no
C20 C21 H21A 120.46 . . no
C16 C21 H21A 120.38 . . no
C24 C23 H23A 119.85 . . no
C22 C23 H23A 119.85 . . no
C23 C24 H24A 119.87 . . no
C25 C24 H24A 119.93 . . no
C26 C25 H25A 120.02 . . no
C24 C25 H25A 120.23 . . no
C27 C26 H26A 119.70 . . no
C25 C26 H26A 119.95 . . no
C26 C27 H27A 120.27 . . no
C22 C27 H27A 120.12 . . no
C30 C29 H29 119.68 . . no
C28 C29 H29 119.74 . . no
C29 C30 H30 119.33 . . no
C28 C30 H30 119.08 7_546 . no
O1 C31 C32 111.8(13) . . yes
C31 C32 C32 105.4(12) . 2_556 no
O1 C31 H31A 109.30 . . no
O1 C31 H31B 109.25 . . no
C32 C31 H31A 109.33 . . no
C32 C31 H31B 109.21 . . no
H31A C31 H31B 107.83 . . no
C31 C32 H32A 110.66 . . no
C31 C32 H32B 110.62 . . no
H32A C32 H32B 108.91 . . no
C32 C32 H32A 110.71 2_556 . no
C32 C32 H32B 110.48 2_556 . no
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 Cl4 2.3752(11) . yes
Sb1 Cl5 2.3681(11) . yes
Sb1 Cl6 2.3749(11) . yes
Sb1 Cl3 2.3336(10) . yes
Sb1 Cl1 2.3647(9) . yes
Sb1 Cl2 2.3578(12) . yes
O1 C31 1.50(2) . yes
N1 C13 1.367(4) . yes
N1 C7 1.445(5) . yes
N1 C1 1.433(5) . yes
N2 C28 1.360(4) . yes
N2 C22 1.436(5) . yes
N2 C16 1.435(5) . yes
C1 C2 1.380(6) . no
C1 C6 1.387(5) . no
C2 C3 1.394(6) . no
C3 C4 1.371(7) . no
C4 C5 1.354(10) . no
C5 C6 1.382(6) . no
C7 C8 1.383(5) . no
C7 C12 1.373(6) . no
C8 C9 1.386(5) . no
C9 C10 1.371(7) . no
C10 C11 1.380(6) . no
C11 C12 1.382(6) . no
C13 C15 1.418(5) 7_547 no
C13 C14 1.412(5) . no
C14 C15 1.358(5) . no
C2 H2A 0.9306 . no
C3 H3A 0.9307 . no
C4 H4A 0.9298 . no
C5 H5A 0.9292 . no
C6 H6A 0.9297 . no
C8 H8A 0.9304 . no
C9 H9A 0.9294 . no
C10 H10A 0.9315 . no
C11 H11A 0.9314 . no
C12 H12A 0.9295 . no
C14 H14 0.9293 . no
C15 H15 0.9300 . no
C16 C21 1.381(5) . no
C16 C17 1.376(6) . no
C17 C18 1.382(6) . no
C18 C19 1.371(8) . no
C19 C20 1.363(8) . no
C20 C21 1.375(5) . no
C22 C27 1.375(5) . no
C22 C23 1.367(5) . no
C23 C24 1.375(5) . no
C24 C25 1.366(7) . no
C25 C26 1.367(7) . no
C26 C27 1.381(7) . no
C28 C29 1.418(5) . no
C28 C30 1.414(5) 7_546 no
C29 C30 1.350(5) . no
C17 H17A 0.9297 . no
C18 H18A 0.9312 . no
C19 H19A 0.9303 . no
C20 H20A 0.9299 . no
C21 H21A 0.9311 . no
C23 H23A 0.9297 . no
C24 H24A 0.9292 . no
C25 H25A 0.9313 . no
C26 H26A 0.9285 . no
C27 H27A 0.9311 . no
C29 H29 0.9299 . no
C30 H30 0.9309 . no
C31 C32 1.438(19) . no
C32 C32 1.52(2) 2_556 no
C31 H31A 0.9706 . no
C31 H31B 0.9689 . no
C32 H32B 0.9702 . no
C32 H32A 0.9691 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl1 C17 3.612(5) 8_545 no
Cl3 C28 3.611(3) . no
Cl3 C30 3.439(4) 7_546 no
Cl4 C27 3.624(4) . no
Cl4 C15 3.592(4) . no
Cl6 C14 3.491(4) . no
Cl6 C13 3.642(4) . no
Cl1 H17A 2.8810 8_545 no
Cl1 H2A 2.9001 . no
Cl2 H23A 3.1417 8_545 no
Cl2 H25A 3.0789 6_546 no
Cl2 H4A 3.0161 3_647 no
Cl3 H5A 2.8838 4_544 no
Cl4 H12A 3.1113 7_547 no
Cl4 H9A 3.0308 6_556 no
Cl4 H27A 3.0924 . no
Cl5 H10A 3.1197 6_556 no
Cl5 H19A 2.9405 6_556 no
Cl5 H17A 3.0649 8_545 no
Cl6 H21A 2.9837 . no
C2 C15 3.063(5) 7_547 no
C6 C8 3.473(5) . no
C8 C30 3.566(5) 4_545 no
C8 C6 3.473(5) . no
C9 C30 3.501(5) 4_545 no
C12 C14 3.258(5) . no
C13 Cl6 3.642(4) . no
C14 C12 3.258(5) . no
C14 Cl6 3.491(4) . no
C15 Cl4 3.592(4) . no
C15 C2 3.063(5) 7_547 no
C17 Cl1 3.612(5) 8_444 no
C21 C29 3.170(5) . no
C23 C30 3.218(6) 7_546 no
C27 Cl4 3.624(4) . no
C28 Cl3 3.611(3) . no
C29 C21 3.170(5) . no
C30 Cl3 3.439(4) 7_546 no
C30 C9 3.501(5) 4_544 no
C30 C8 3.566(5) 4_544 no
C30 C23 3.218(6) 7_546 no
C1 H8A 2.9473 . no
C1 H15 2.5988 7_547 no
C2 H15 2.6281 7_547 no
C3 H24A 3.0373 6_546 no
C5 H26A 3.0102 7_547 no
C6 H26A 2.9810 7_547 no
C7 H6A 2.7063 . no
C7 H14 2.5407 . no
C8 H30 2.7839 4_545 no
C9 H20A 2.9952 . no
C9 H30 2.8978 4_545 no
C12 H14 2.8832 . no
C12 H6A 3.0562 . no
C13 H12A 2.9843 . no
C13 H2A 2.8430 . no
C14 H31A 2.9019 . no
C15 H2A 2.8177 7_547 no
C16 H29 2.5130 . no
C16 H27A 2.9425 . no
C21 H6A 3.0275 4_544 no
C21 H29 2.7570 . no
C22 H30 2.5258 7_546 no
C22 H17A 3.0222 . no
C23 H30 2.7447 7_546 no
C26 H32A 3.0732 . no
C27 H32A 3.0699 . no
C28 H21A 2.9881 . no
C28 H23A 3.0462 . no
C31 H14 3.0032 . no
H2A C13 2.8430 . no
H2A C15 2.8177 7_547 no
H2A Cl1 2.9001 . no
H2A H15 2.5579 7_547 no
H4A Cl2 3.0161 3_647 no
H5A Cl3 2.8838 4_545 no
H6A C7 2.7063 . no
H6A C21 3.0275 4_545 no
H6A C12 3.0562 . no
H8A C1 2.9473 . no
H9A Cl4 3.0308 6_546 no
H10A Cl5 3.1197 6_546 no
H11A H18A 2.5265 2_556 no
H12A Cl4 3.1113 7_547 no
H12A C13 2.9843 . no
H14 H31A 2.2140 . no
H14 C7 2.5407 . no
H14 C31 3.0032 . no
H14 C12 2.8832 . no
H15 H2A 2.5579 7_547 no
H15 C2 2.6281 7_547 no
H15 C1 2.5988 7_547 no
H17A Cl5 3.0649 8_444 no
H17A Cl1 2.8810 8_444 no
H17A C22 3.0222 . no
H18A H11A 2.5265 2_556 no
H19A Cl5 2.9405 6_546 no
H20A C9 2.9952 . no
H21A C28 2.9881 . no
H21A Cl6 2.9837 . no
H23A C28 3.0462 . no
H23A Cl2 3.1417 8_444 no
H24A C3 3.0373 6_556 no
H25A Cl2 3.0789 6_556 no
H26A C5 3.0102 7_547 no
H26A C6 2.9810 7_547 no
H27A C16 2.9425 . no
H27A Cl4 3.0924 . no
H29 C16 2.5130 . no
H29 C21 2.7570 . no
H30 C9 2.8978 4_544 no
H30 C8 2.7839 4_544 no
H30 C23 2.7447 7_546 no
H30 C22 2.5258 7_546 no
H31A H14 2.2140 . no
H31A C14 2.9019 . no
H32A C27 3.0699 . no
H32A C26 3.0732 . no
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 O1 C31 C32 -6.1(12) 2_556 . . no
C13 N1 C1 C2 -47.1(5) . . . no
C7 N1 C1 C2 132.6(3) . . . no
C1 N1 C13 C15 -19.2(5) . . 7_547 no
C13 N1 C1 C6 134.0(4) . . . no
C1 N1 C7 C12 114.3(4) . . . no
C13 N1 C7 C12 -66.0(4) . . . no
C1 N1 C13 C14 160.7(4) . . . no
C7 N1 C13 C14 -19.0(5) . . . no
C7 N1 C1 C6 -46.3(4) . . . no
C1 N1 C7 C8 -62.4(4) . . . no
C13 N1 C7 C8 117.3(4) . . . no
C7 N1 C13 C15 161.1(3) . . 7_547 no
C16 N2 C22 C27 64.5(5) . . . no
C16 N2 C22 C23 -117.6(4) . . . no
C16 N2 C28 C30 -165.9(3) . . 7_546 no
C16 N2 C28 C29 14.4(4) . . . no
C22 N2 C28 C29 -169.7(3) . . . no
C28 N2 C22 C23 66.4(5) . . . no
C22 N2 C16 C17 69.7(4) . . . no
C28 N2 C16 C21 64.0(4) . . . no
C22 N2 C16 C21 -112.0(4) . . . no
C22 N2 C28 C30 10.0(5) . . 7_546 no
C28 N2 C16 C17 -114.2(4) . . . no
C28 N2 C22 C27 -111.5(4) . . . no
C2 C1 C6 C5 0.4(5) . . . no
N1 C1 C6 C5 179.3(3) . . . no
C6 C1 C2 C3 -0.9(5) . . . no
N1 C1 C2 C3 -179.7(4) . . . no
C1 C2 C3 C4 1.0(7) . . . no
C2 C3 C4 C5 -0.8(7) . . . no
C3 C4 C5 C6 0.3(7) . . . no
C4 C5 C6 C1 -0.2(6) . . . no
N1 C7 C8 C9 177.9(3) . . . no
C8 C7 C12 C11 -0.1(5) . . . no
N1 C7 C12 C11 -176.7(3) . . . no
C12 C7 C8 C9 1.3(5) . . . no
C7 C8 C9 C10 -1.1(5) . . . no
C8 C9 C10 C11 -0.3(5) . . . no
C9 C10 C11 C12 1.6(6) . . . no
C10 C11 C12 C7 -1.4(6) . . . no
N1 C13 C15 C14 -179.9(4) . 7_547 7_547 no
C14 C13 C15 C14 0.2(6) . 7_547 7_547 no
N1 C13 C14 C15 179.9(5) . . . no
C15 C13 C14 C15 -0.2(6) 7_547 . . no
C13 C14 C15 C13 0.2(6) . . 7_547 no
N2 C16 C17 C18 177.7(4) . . . no
C21 C16 C17 C18 -0.6(6) . . . no
C17 C16 C21 C20 0.0(6) . . . no
N2 C16 C21 C20 -178.2(4) . . . no
C16 C17 C18 C19 0.8(7) . . . no
C17 C18 C19 C20 -0.4(8) . . . no
C18 C19 C20 C21 -0.1(8) . . . no
C19 C20 C21 C16 0.3(7) . . . no
N2 C22 C23 C24 -178.4(4) . . . no
C27 C22 C23 C24 -0.5(7) . . . no
N2 C22 C27 C26 177.9(4) . . . no
C23 C22 C27 C26 0.0(7) . . . no
C22 C23 C24 C25 0.9(7) . . . no
C23 C24 C25 C26 -0.8(8) . . . no
C24 C25 C26 C27 0.2(8) . . . no
C25 C26 C27 C22 0.2(9) . . . no
N2 C28 C29 C30 -178.9(3) . . . no
N2 C28 C30 C29 178.8(3) . 7_546 7_546 no
C29 C28 C30 C29 -1.4(5) . 7_546 7_546 no
C30 C28 C29 C30 1.4(5) 7_546 . . no
C28 C29 C30 C28 -1.5(5) . . 7_546 no
O1 C31 C32 C32 15.2(15) . . 2_556 no
C31 C32 C32 C31 -18.1(16) . 2_556 2_556 no
