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#$Date: 2025-08-20 16:59:05 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301833 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/81/4118172.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_4118172
loop_
_publ_author_name
'Virginia Valderrey'
'Eduardo C. Escudero-Adán'
'Pablo Ballester'
_publ_section_title
;
 Polyatomic Anion Assistance in the Assembly of [2]Pseudorotaxanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10733
_journal_page_last               10736
_journal_paper_doi               10.1021/ja301900s
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C96 H94 N14'
_chemical_formula_weight         1443.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.800(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7481(9)
_cell_length_b                   22.503(2)
_cell_length_c                   18.0180(16)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.35
_cell_volume                     4193.3(6)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67960
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'Micorfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9731
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       Block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         10449
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0719P)²+3.1513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                7772
_reflns_number_total             10449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja301900s_si_004.cif
_cod_data_source_block           mo_vv0030_0m
_cod_database_code               4118172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15647(18) 0.31830(8) 0.28625(10) 0.0224(3) Uani 1 1 d . . .
C2 C 0.2236(2) 0.37051(9) 0.30153(12) 0.0311(4) Uani 1 1 d . . .
H2 H 0.1932 0.4059 0.3168 0.037 Uiso 1 1 calc R . .
C3 C 0.3479(2) 0.36126(9) 0.29006(11) 0.0293(4) Uani 1 1 d . . .
H3 H 0.4133 0.3894 0.2968 0.035 Uiso 1 1 calc R . .
C4 C 0.35438(17) 0.30384(8) 0.26742(9) 0.0214(3) Uani 1 1 d . . .
C5 C 0.46142(17) 0.26986(8) 0.24605(9) 0.0202(3) Uani 1 1 d . . .
C6 C 0.40659(17) 0.23033(8) 0.17503(9) 0.0208(3) Uani 1 1 d . . .
C7 C 0.46921(19) 0.17779(9) 0.16573(10) 0.0280(4) Uani 1 1 d . . .
H7 H 0.5439 0.1666 0.2030 0.034 Uiso 1 1 calc R . .
C8 C 0.4217(2) 0.14201(9) 0.10169(11) 0.0306(4) Uani 1 1 d . . .
H8 H 0.4640 0.1068 0.0966 0.037 Uiso 1 1 calc R . .
C9 C 0.31102(19) 0.15842(8) 0.04502(10) 0.0260(4) Uani 1 1 d . . .
C10 C 0.25013(19) 0.21162(9) 0.05262(10) 0.0266(4) Uani 1 1 d . . .
H10 H 0.1770 0.2234 0.0145 0.032 Uiso 1 1 calc R . .
C11 C 0.29802(18) 0.24739(8) 0.11699(10) 0.0244(4) Uani 1 1 d . . .
H11 H 0.2571 0.2831 0.1213 0.029 Uiso 1 1 calc R . .
C12 C 0.2628(2) 0.12150(9) -0.02141(11) 0.0293(4) Uani 1 1 d . . .
C13 C 0.2246(2) 0.09096(8) -0.07749(10) 0.0284(4) Uani 1 1 d . . .
C14 C 0.55474(19) 0.31453(8) 0.22529(10) 0.0254(4) Uani 1 1 d . . .
H14A H 0.5932 0.3388 0.2694 0.038 Uiso 1 1 calc R . .
H14B H 0.5081 0.3393 0.1836 0.038 Uiso 1 1 calc R . .
H14C H 0.6213 0.2934 0.2100 0.038 Uiso 1 1 calc R . .
C15 C 0.53570(17) 0.23224(8) 0.31313(9) 0.0205(3) Uani 1 1 d . . .
C16 C 0.66030(18) 0.23553(8) 0.35827(10) 0.0255(4) Uani 1 1 d . . .
H16 H 0.7202 0.2648 0.3561 0.031 Uiso 1 1 calc R . .
C17 C 0.68178(18) 0.18602(9) 0.40926(11) 0.0262(4) Uani 1 1 d . . .
H17 H 0.7582 0.1775 0.4467 0.031 Uiso 1 1 calc R . .
C18 C 0.57110(17) 0.15321(8) 0.39385(10) 0.0222(3) Uani 1 1 d . . .
C19 C 0.54039(17) 0.09473(8) 0.42623(10) 0.0247(4) Uani 1 1 d . . .
C20 C 0.49159(19) 0.04996(9) 0.35943(12) 0.0295(4) Uani 1 1 d . . .
H20A H 0.4134 0.0647 0.3247 0.044 Uiso 1 1 calc R . .
H20B H 0.4749 0.0123 0.3800 0.044 Uiso 1 1 calc R . .
H20C H 0.5562 0.0451 0.3322 0.044 Uiso 1 1 calc R . .
C21 C 0.66370(19) 0.06941(10) 0.48055(12) 0.0340(4) Uani 1 1 d . . .
H21A H 0.7287 0.0655 0.4534 0.051 Uiso 1 1 calc R . .
H21B H 0.6457 0.0311 0.4987 0.051 Uiso 1 1 calc R . .
H21C H 0.6942 0.0957 0.5236 0.051 Uiso 1 1 calc R . .
C22 C 0.44000(17) 0.10297(8) 0.47029(10) 0.0227(4) Uani 1 1 d . . .
C23 C 0.45093(19) 0.10345(9) 0.54800(10) 0.0280(4) Uani 1 1 d . . .
H23 H 0.5273 0.1003 0.5873 0.034 Uiso 1 1 calc R . .
C24 C 0.32468(19) 0.10958(9) 0.55758(10) 0.0269(4) Uani 1 1 d . . .
H24 H 0.3037 0.1107 0.6044 0.032 Uiso 1 1 calc R . .
C25 C 0.23931(17) 0.11353(8) 0.48598(9) 0.0215(3) Uani 1 1 d . . .
C26 C 0.09395(17) 0.12164(8) 0.46152(9) 0.0210(3) Uani 1 1 d . . .
C27 C 0.02957(17) 0.08050(8) 0.39343(9) 0.0206(3) Uani 1 1 d . . .
C28 C 0.08517(18) 0.02655(8) 0.38301(10) 0.0237(4) Uani 1 1 d . . .
H28 H 0.1613 0.0146 0.4184 0.028 Uiso 1 1 calc R . .
C29 C 0.02903(18) -0.00974(8) 0.32071(10) 0.0253(4) Uani 1 1 d . . .
H29 H 0.0681 -0.0456 0.3144 0.030 Uiso 1 1 calc R . .
C30 C -0.08579(18) 0.00721(8) 0.26743(10) 0.0244(4) Uani 1 1 d . . .
C31 C -0.14582(18) 0.05957(9) 0.28008(11) 0.0281(4) Uani 1 1 d . . .
H31 H -0.2248 0.0703 0.2466 0.034 Uiso 1 1 calc R . .
C32 C -0.08878(18) 0.09578(9) 0.34218(10) 0.0260(4) Uani 1 1 d . . .
H32 H -0.1298 0.1307 0.3498 0.031 Uiso 1 1 calc R . .
C33 C -0.13901(19) -0.02807(8) 0.20006(10) 0.0265(4) Uani 1 1 d . . .
C34 C -0.17935(19) -0.05691(8) 0.14262(10) 0.0275(4) Uani 1 1 d . . .
C35 C 0.04107(19) 0.10457(9) 0.53020(10) 0.0278(4) Uani 1 1 d . . .
H35A H 0.0805 0.1292 0.5737 0.042 Uiso 1 1 calc R . .
H35B H 0.0608 0.0637 0.5434 0.042 Uiso 1 1 calc R . .
H35C H -0.0509 0.1102 0.5162 0.042 Uiso 1 1 calc R . .
C36 C 0.06129(16) 0.18584(8) 0.43981(9) 0.0215(3) Uani 1 1 d . . .
C37 C 0.02230(18) 0.23134(9) 0.47844(10) 0.0264(4) Uani 1 1 d . . .
H37 H 0.0112 0.2294 0.5278 0.032 Uiso 1 1 calc R . .
C38 C 0.00186(18) 0.28203(9) 0.42984(11) 0.0272(4) Uani 1 1 d . . .
H38 H -0.0251 0.3192 0.4418 0.033 Uiso 1 1 calc R . .
C39 C 0.02880(16) 0.26665(8) 0.36221(10) 0.0221(3) Uani 1 1 d . . .
C40 C 0.02139(17) 0.30181(8) 0.28945(10) 0.0234(4) Uani 1 1 d . . .
C41 C -0.04718(19) 0.26480(9) 0.21768(10) 0.0290(4) Uani 1 1 d . . .
H41A H -0.0510 0.2874 0.1719 0.043 Uiso 1 1 calc R . .
H41B H -0.1333 0.2553 0.2197 0.043 Uiso 1 1 calc R . .
H41C H 0.0002 0.2288 0.2169 0.043 Uiso 1 1 calc R . .
C42 C -0.0567(2) 0.35870(9) 0.29006(12) 0.0315(4) Uani 1 1 d . . .
H42A H -0.0161 0.3817 0.3350 0.047 Uiso 1 1 calc R . .
H42B H -0.1429 0.3485 0.2910 0.047 Uiso 1 1 calc R . .
H42C H -0.0599 0.3815 0.2446 0.047 Uiso 1 1 calc R . .
C1S C 0.17087(19) 0.09802(9) 0.20544(11) 0.0285(4) Uani 1 1 d . . .
C2S C 0.1502(3) 0.05019(10) 0.14891(13) 0.0441(6) Uani 1 1 d . . .
H2S1 H 0.2303 0.0298 0.1533 0.066 Uiso 1 1 calc R . .
H2S2 H 0.1191 0.0665 0.0980 0.066 Uiso 1 1 calc R . .
H2S3 H 0.0876 0.0228 0.1582 0.066 Uiso 1 1 calc R . .
C1U C 0.4105(2) 0.31231(11) 0.52725(14) 0.0465(6) Uani 1 1 d . . .
C2U C 0.3718(2) 0.26420(10) 0.47379(13) 0.0392(5) Uani 1 1 d . . .
H2U1 H 0.4211 0.2294 0.4939 0.059 Uiso 1 1 calc R . .
H2U2 H 0.3870 0.2748 0.4254 0.059 Uiso 1 1 calc R . .
H2U3 H 0.2815 0.2562 0.4662 0.059 Uiso 1 1 calc R . .
N1 N 0.23792(14) 0.27782(7) 0.26668(8) 0.0212(3) Uani 1 1 d . . .
H1 H 0.2188 0.2412 0.2555 0.025 Uiso 1 1 calc R . .
N2 N 0.48171(14) 0.18238(7) 0.33584(8) 0.0215(3) Uani 1 1 d . . .
H2A H 0.4032 0.1710 0.3165 0.026 Uiso 1 1 calc R . .
N3 N 0.31098(14) 0.11037(7) 0.43342(8) 0.0210(3) Uani 1 1 d . . .
H3A H 0.2794 0.1127 0.3842 0.025 Uiso 1 1 calc R . .
N4 N 0.06701(14) 0.20823(7) 0.36950(8) 0.0211(3) Uani 1 1 d . . .
H4 H 0.0911 0.1884 0.3351 0.025 Uiso 1 1 calc R . .
N1S N 0.19045(16) 0.13463(7) 0.25071(9) 0.0287(3) Uani 1 1 d . . .
N1U N 0.4405(3) 0.35036(13) 0.57006(17) 0.0837(10) Uani 1 1 d . . .
N1T N 0.5481(3) 0.00580(15) 0.8980(2) 0.0950(14) Uani 0.75 1 d PGU A 1
C1T C 0.6094(3) 0.03171(14) 0.95010(18) 0.0681(10) Uani 0.75 1 d PGU A 1
C2T C 0.6801(5) 0.06558(19) 1.0158(2) 0.0899(14) Uani 0.75 1 d PGU A 1
H2T1 H 0.6580 0.1069 1.0076 0.135 Uiso 0.75 1 calc PR A 1
H2T2 H 0.7712 0.0606 1.0224 0.135 Uiso 0.75 1 calc PR A 1
H2T3 H 0.6583 0.0519 1.0611 0.135 Uiso 0.75 1 calc PR A 1
N1T' N 0.5657(3) 0.0084(3) 0.9058(3) 0.087(3) Uani 0.25 1 d PGU A 2
C1T' C 0.6129(7) 0.0344(4) 0.9662(2) 0.074(2) Uani 0.25 1 d PGU A 2
C2T' C 0.6776(9) 0.0646(5) 1.0290(3) 0.082(3) Uani 0.25 1 d PGU A 2
H2T4 H 0.7687 0.0624 1.0340 0.124 Uiso 0.25 1 calc PR A 2
H2T5 H 0.6598 0.0476 1.0740 0.124 Uiso 0.25 1 calc PR A 2
H2T6 H 0.6506 0.1054 1.0242 0.124 Uiso 0.25 1 calc PR A 2
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'
N N 0.0061 0.0033 '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_3
C2 C1 N1 106.46(16) .
C2 C1 C40 131.42(17) .
N1 C1 C40 122.11(15) .
C1 C2 C3 108.06(17) .
C4 C3 C2 108.00(17) .
C3 C4 N1 106.58(16) .
C3 C4 C5 131.19(17) .
N1 C4 C5 122.22(15) .
C15 C5 C4 110.56(13) .
C15 C5 C14 108.85(14) .
C4 C5 C14 108.83(14) .
C15 C5 C6 109.89(14) .
C4 C5 C6 110.96(14) .
C14 C5 C6 107.67(13) .
C11 C6 C7 118.50(16) .
C11 C6 C5 121.22(16) .
C7 C6 C5 120.19(16) .
C8 C7 C6 120.85(18) .
C7 C8 C9 120.34(18) .
C10 C9 C8 119.24(16) .
C10 C9 C12 120.59(18) .
C8 C9 C12 120.15(18) .
C9 C10 C11 120.26(17) .
C10 C11 C6 120.75(17) .
C13 C12 C9 178.6(2) .
C12 C13 C34 178.8(2) 3
C16 C15 N2 106.95(15) .
C16 C15 C5 131.57(16) .
N2 C15 C5 121.36(15) .
C15 C16 C17 107.60(16) .
C18 C17 C16 108.27(16) .
C17 C18 N2 106.63(16) .
C17 C18 C19 131.53(16) .
N2 C18 C19 121.78(15) .
C18 C19 C22 110.93(15) .
C18 C19 C21 109.24(15) .
C22 C19 C21 109.12(15) .
C18 C19 C20 109.26(15) .
C22 C19 C20 110.38(15) .
C21 C19 C20 107.85(16) .
C23 C22 N3 106.67(16) .
C23 C22 C19 131.30(16) .
N3 C22 C19 122.02(15) .
C22 C23 C24 107.78(16) .
C25 C24 C23 108.03(16) .
C24 C25 N3 106.77(16) .
C24 C25 C26 131.03(16) .
N3 C25 C26 122.18(14) .
C36 C26 C25 109.80(14) .
C36 C26 C27 110.20(14) .
C25 C26 C27 111.28(14) .
C36 C26 C35 109.55(15) .
C25 C26 C35 108.21(14) .
C27 C26 C35 107.75(14) .
C28 C27 C32 118.31(16) .
C28 C27 C26 121.07(15) .
C32 C27 C26 120.59(16) .
C29 C28 C27 121.07(17) .
C28 C29 C30 120.31(17) .
C31 C30 C29 118.79(16) .
C31 C30 C33 120.79(17) .
C29 C30 C33 120.40(17) .
C32 C31 C30 120.49(17) .
C31 C32 C27 120.84(17) .
C34 C33 C30 177.3(2) .
C33 C34 C13 178.9(2) 3
C37 C36 N4 106.88(16) .
C37 C36 C26 131.73(16) .
N4 C36 C26 121.39(15) .
C36 C37 C38 107.79(16) .
C39 C38 C37 108.12(17) .
C38 C39 N4 106.66(16) .
C38 C39 C40 131.54(17) .
N4 C39 C40 121.80(15) .
C39 C40 C1 109.63(14) .
C39 C40 C42 109.28(15) .
C1 C40 C42 109.15(15) .
C39 C40 C41 110.08(15) .
C1 C40 C41 110.10(15) .
C42 C40 C41 108.59(15) .
N1S C1S C2S 177.9(2) .
N1U C1U C2U 179.4(4) .
C1 N1 C4 110.86(15) .
C15 N2 C18 110.52(14) .
C22 N3 C25 110.71(14) .
C39 N4 C36 110.52(14) .
N1T C1T C2T 177.0 .
N1T' C1T' C2T' 172.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.367(3) .
C1 N1 1.374(2) .
C1 C40 1.515(3) .
C2 C3 1.422(3) .
C3 C4 1.362(3) .
C4 N1 1.379(2) .
C4 C5 1.516(2) .
C5 C15 1.513(2) .
C5 C14 1.536(2) .
C5 C6 1.538(2) .
C6 C11 1.392(2) .
C6 C7 1.393(3) .
C7 C8 1.385(3) .
C8 C9 1.390(3) .
C9 C10 1.389(3) .
C9 C12 1.433(2) .
C10 C11 1.390(2) .
C12 C13 1.198(3) .
C13 C34 1.375(3) 3
C15 C16 1.367(2) .
C15 N2 1.376(2) .
C16 C17 1.422(3) .
C17 C18 1.363(3) .
C18 N2 1.378(2) .
C18 C19 1.512(3) .
C19 C22 1.515(3) .
C19 C21 1.527(3) .
C19 C20 1.548(3) .
C22 C23 1.373(2) .
C22 N3 1.375(2) .
C23 C24 1.420(3) .
C24 C25 1.367(2) .
C25 N3 1.376(2) .
C25 C26 1.514(2) .
C26 C36 1.513(3) .
C26 C27 1.542(2) .
C26 C35 1.544(2) .
C27 C28 1.388(3) .
C27 C32 1.396(3) .
C28 C29 1.387(2) .
C29 C30 1.395(3) .
C30 C31 1.392(3) .
C30 C33 1.433(2) .
C31 C32 1.385(2) .
C33 C34 1.198(3) .
C34 C13 1.375(3) 3
C36 C37 1.366(3) .
C36 N4 1.380(2) .
C37 C38 1.418(3) .
C38 C39 1.371(2) .
C39 N4 1.373(2) .
C39 C40 1.515(2) .
C40 C42 1.532(3) .
C40 C41 1.546(2) .
C1S N1S 1.138(2) .
C1S C2S 1.457(3) .
C1U N1U 1.139(3) .
C1U C2U 1.433(3) .
N1T C1T 1.1484 .
C1T C2T 1.4384 .
N1T' C1T' 1.2168 .
C1T' C2T' 1.3422 .
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_4
N1 C1 C2 C3 0.6(2) .
C40 C1 C2 C3 179.42(18) .
C1 C2 C3 C4 0.5(2) .
C2 C3 C4 N1 -1.4(2) .
C2 C3 C4 C5 178.84(18) .
C3 C4 C5 C15 99.7(2) .
N1 C4 C5 C15 -80.04(19) .
C3 C4 C5 C14 -19.8(3) .
N1 C4 C5 C14 160.46(15) .
C3 C4 C5 C6 -138.08(19) .
N1 C4 C5 C6 42.2(2) .
C15 C5 C6 C11 155.20(16) .
C4 C5 C6 C11 32.6(2) .
C14 C5 C6 C11 -86.4(2) .
C15 C5 C6 C7 -28.1(2) .
C4 C5 C6 C7 -150.68(16) .
C14 C5 C6 C7 90.31(19) .
C11 C6 C7 C8 -2.6(3) .
C5 C6 C7 C8 -179.37(17) .
C6 C7 C8 C9 0.7(3) .
C7 C8 C9 C10 1.2(3) .
C7 C8 C9 C12 179.53(18) .
C8 C9 C10 C11 -1.3(3) .
C12 C9 C10 C11 -179.58(17) .
C9 C10 C11 C6 -0.6(3) .
C7 C6 C11 C10 2.5(3) .
C5 C6 C11 C10 179.27(16) .
C10 C9 C12 C13 108(10) .
C8 C9 C12 C13 -70(10) .
C9 C12 C13 C34 -93(15) 3
C4 C5 C15 C16 -113.3(2) .
C14 C5 C15 C16 6.2(3) .
C6 C5 C15 C16 123.9(2) .
C4 C5 C15 N2 71.2(2) .
C14 C5 C15 N2 -169.31(15) .
C6 C5 C15 N2 -51.6(2) .
N2 C15 C16 C17 0.3(2) .
C5 C15 C16 C17 -175.70(17) .
C15 C16 C17 C18 0.7(2) .
C16 C17 C18 N2 -1.4(2) .
C16 C17 C18 C19 175.89(18) .
C17 C18 C19 C22 115.1(2) .
N2 C18 C19 C22 -68.0(2) .
C17 C18 C19 C21 -5.2(3) .
N2 C18 C19 C21 171.71(17) .
C17 C18 C19 C20 -123.0(2) .
N2 C18 C19 C20 53.9(2) .
C18 C19 C22 C23 -105.2(2) .
C21 C19 C22 C23 15.2(3) .
C20 C19 C22 C23 133.5(2) .
C18 C19 C22 N3 76.6(2) .
C21 C19 C22 N3 -163.02(17) .
C20 C19 C22 N3 -44.7(2) .
N3 C22 C23 C24 1.7(2) .
C19 C22 C23 C24 -176.73(18) .
C22 C23 C24 C25 -0.8(2) .
C23 C24 C25 N3 -0.4(2) .
C23 C24 C25 C26 -178.72(18) .
C24 C25 C26 C36 100.8(2) .
N3 C25 C26 C36 -77.3(2) .
C24 C25 C26 C27 -137.0(2) .
N3 C25 C26 C27 45.0(2) .
C24 C25 C26 C35 -18.8(3) .
N3 C25 C26 C35 163.17(16) .
C36 C26 C27 C28 150.57(16) .
C25 C26 C27 C28 28.5(2) .
C35 C26 C27 C28 -89.96(19) .
C36 C26 C27 C32 -31.7(2) .
C25 C26 C27 C32 -153.74(16) .
C35 C26 C27 C32 87.8(2) .
C32 C27 C28 C29 3.9(3) .
C26 C27 C28 C29 -178.34(16) .
C27 C28 C29 C30 -0.6(3) .
C28 C29 C30 C31 -3.1(3) .
C28 C29 C30 C33 175.47(17) .
C29 C30 C31 C32 3.5(3) .
C33 C30 C31 C32 -175.06(18) .
C30 C31 C32 C27 -0.2(3) .
C28 C27 C32 C31 -3.4(3) .
C26 C27 C32 C31 178.75(17) .
C31 C30 C33 C34 110(5) .
C29 C30 C33 C34 -68(5) .
C30 C33 C34 C13 98(13) 3
C25 C26 C36 C37 -102.5(2) .
C27 C26 C36 C37 134.60(19) .
C35 C26 C36 C37 16.2(3) .
C25 C26 C36 N4 78.10(19) .
C27 C26 C36 N4 -44.8(2) .
C35 C26 C36 N4 -163.20(15) .
N4 C36 C37 C38 1.0(2) .
C26 C36 C37 C38 -178.45(17) .
C36 C37 C38 C39 0.0(2) .
C37 C38 C39 N4 -1.0(2) .
C37 C38 C39 C40 178.53(18) .
C38 C39 C40 C1 105.3(2) .
N4 C39 C40 C1 -75.3(2) .
C38 C39 C40 C42 -14.3(3) .
N4 C39 C40 C42 165.16(16) .
C38 C39 C40 C41 -133.5(2) .
N4 C39 C40 C41 46.0(2) .
C2 C1 C40 C39 -102.4(2) .
N1 C1 C40 C39 76.2(2) .
C2 C1 C40 C42 17.2(3) .
N1 C1 C40 C42 -164.10(16) .
C2 C1 C40 C41 136.3(2) .
N1 C1 C40 C41 -45.0(2) .
C2 C1 N1 C4 -1.5(2) .
C40 C1 N1 C4 179.55(15) .
C3 C4 N1 C1 1.80(19) .
C5 C4 N1 C1 -178.38(15) .
C16 C15 N2 C18 -1.2(2) .
C5 C15 N2 C18 175.31(15) .
C17 C18 N2 C15 1.6(2) .
C19 C18 N2 C15 -175.99(15) .
C23 C22 N3 C25 -2.0(2) .
C19 C22 N3 C25 176.58(16) .
C24 C25 N3 C22 1.5(2) .
C26 C25 N3 C22 180.00(16) .
C38 C39 N4 C36 1.7(2) .
C40 C39 N4 C36 -177.91(15) .
C37 C36 N4 C39 -1.7(2) .
C26 C36 N4 C39 177.85(15) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168333224
