#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/18/7151850.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_7151850
loop_
_publ_author_name
'Pramanik, Avijit'
'Thompson, Bethtrice'
'Hayes, Trina'
'Tucker, Kimberly'
'Powell, Douglas R.'
'Bonnesen, Peter V.'
'Ellis, Erick D.'
'Lee, Ken S.'
'Yu, Hongtao'
'Hossain, Md. Alamgir'
_publ_section_title
;
 Seven-coordinate anion complex with a tren-based urea: Binding
 discrepancy of hydrogen sulfate in solid and solution states
;
_journal_issue                   12
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              4444
_journal_paper_doi               10.1039/c1ob05052d
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C30 H30 N10 O3'
_chemical_formula_sum            'C30 H30 N10 O3'
_chemical_formula_weight         578.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.989(3)
_cell_angle_beta                 107.888(2)
_cell_angle_gamma                100.753(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7312(11)
_cell_length_b                   12.8400(17)
_cell_length_c                   13.6820(18)
_cell_measurement_reflns_used    6918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.37
_cell_volume                     1427.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16034
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0495
_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)+(0.0640P)²+0.2800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                5280
_reflns_number_total             7004
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ob05052d.txt
_cod_data_source_block           10078
_cod_database_code               7151850
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.47426(14) 0.69529(10) 0.25616(10) 0.0181(3) Uani 1 1 d . . .
C2 C 0.63542(18) 0.73066(12) 0.33603(12) 0.0212(3) Uani 1 1 d . . .
H2A H 0.6514 0.8073 0.3580 0.025 Uiso 1 1 calc R . .
H2B H 0.7234 0.7217 0.3069 0.025 Uiso 1 1 calc R . .
C3 C 0.64859(19) 0.66759(12) 0.42896(12) 0.0216(3) Uani 1 1 d . . .
H3A H 0.7596 0.6901 0.4804 0.026 Uiso 1 1 calc R . .
H3B H 0.5665 0.6803 0.4618 0.026 Uiso 1 1 calc R . .
N4 N 0.61877(17) 0.55550(11) 0.39392(11) 0.0241(3) Uani 1 1 d . . .
H4 H 0.552(2) 0.5333(14) 0.3328(15) 0.029 Uiso 1 1 d . . .
C5 C 0.68150(18) 0.48313(12) 0.45324(12) 0.0207(3) Uani 1 1 d . . .
O6 O 0.77408(14) 0.50444(9) 0.54305(9) 0.0275(3) Uani 1 1 d . . .
N7 N 0.63195(16) 0.38090(10) 0.40490(11) 0.0227(3) Uani 1 1 d . . .
H7 H 0.556(2) 0.3695(14) 0.3438(15) 0.027 Uiso 1 1 d . . .
C8 C 0.68359(18) 0.28997(12) 0.44539(12) 0.0195(3) Uani 1 1 d . . .
C9 C 0.84255(18) 0.29241(13) 0.51176(12) 0.0210(3) Uani 1 1 d . . .
H9 H 0.9198 0.3581 0.5336 0.025 Uiso 1 1 calc R . .
C10 C 0.88648(18) 0.19855(13) 0.54526(12) 0.0229(3) Uani 1 1 d . . .
H10 H 0.9934 0.2004 0.5918 0.027 Uiso 1 1 calc R . .
C11 C 0.77537(18) 0.10098(13) 0.51142(12) 0.0213(3) Uani 1 1 d . . .
C12 C 0.61690(19) 0.09877(13) 0.44493(12) 0.0220(3) Uani 1 1 d . . .
H12 H 0.5406 0.0329 0.4214 0.026 Uiso 1 1 calc R . .
C13 C 0.57179(18) 0.19262(13) 0.41365(12) 0.0219(3) Uani 1 1 d . . .
H13 H 0.4631 0.1911 0.3699 0.026 Uiso 1 1 calc R . .
C14 C 0.82175(19) 0.00261(13) 0.54335(13) 0.0244(3) Uani 1 1 d . . .
N15 N 0.85542(18) -0.07739(12) 0.56706(12) 0.0317(3) Uani 1 1 d . . .
C16 C 0.48721(18) 0.70518(12) 0.15175(12) 0.0207(3) Uani 1 1 d . . .
H16A H 0.5845 0.7609 0.1555 0.025 Uiso 1 1 calc R . .
H16B H 0.3883 0.7274 0.1071 0.025 Uiso 1 1 calc R . .
C17 C 0.50285(18) 0.60053(12) 0.10478(12) 0.0224(3) Uani 1 1 d . . .
H17A H 0.5388 0.6139 0.0436 0.027 Uiso 1 1 calc R . .
H17B H 0.5892 0.5723 0.1556 0.027 Uiso 1 1 calc R . .
N18 N 0.35045(16) 0.52019(11) 0.07389(11) 0.0217(3) Uani 1 1 d . . .
H18 H 0.271(2) 0.5259(14) 0.0149(14) 0.026 Uiso 1 1 d . . .
C19 C 0.32991(18) 0.43072(12) 0.12156(12) 0.0196(3) Uani 1 1 d . . .
O20 O 0.42806(13) 0.41621(9) 0.20382(8) 0.0247(3) Uani 1 1 d . . .
N21 N 0.18988(16) 0.35612(11) 0.06846(11) 0.0229(3) Uani 1 1 d . . .
H21 H 0.127(2) 0.3737(14) 0.0157(15) 0.027 Uiso 1 1 d . . .
C22 C 0.13868(18) 0.25337(12) 0.09394(12) 0.0203(3) Uani 1 1 d . . .
C23 C 0.23967(18) 0.20274(13) 0.16873(13) 0.0243(4) Uani 1 1 d . . .
H23 H 0.3494 0.2382 0.2054 0.029 Uiso 1 1 calc R . .
C24 C 0.18028(19) 0.10116(13) 0.18949(13) 0.0248(4) Uani 1 1 d . . .
H24 H 0.2496 0.0677 0.2410 0.030 Uiso 1 1 calc R . .
C25 C 0.02084(19) 0.04733(12) 0.13623(12) 0.0216(3) Uani 1 1 d . . .
C26 C -0.07891(19) 0.09605(13) 0.05917(12) 0.0225(3) Uani 1 1 d . . .
H26 H -0.1871 0.0593 0.0207 0.027 Uiso 1 1 calc R . .
C27 C -0.02035(18) 0.19738(13) 0.03904(12) 0.0222(3) Uani 1 1 d . . .
H27 H -0.0894 0.2301 -0.0133 0.027 Uiso 1 1 calc R . .
C28 C -0.04294(19) -0.05489(14) 0.16352(13) 0.0255(4) Uani 1 1 d . . .
N29 N -0.09494(18) -0.13534(12) 0.18772(13) 0.0346(4) Uani 1 1 d . . .
C30 C 0.34893(18) 0.74775(12) 0.27448(12) 0.0204(3) Uani 1 1 d . . .
H30A H 0.3634 0.8205 0.2522 0.024 Uiso 1 1 calc R . .
H30B H 0.3642 0.7543 0.3493 0.024 Uiso 1 1 calc R . .
C31 C 0.17606(18) 0.68683(12) 0.21693(13) 0.0227(3) Uani 1 1 d . . .
H31A H 0.0962 0.7306 0.2219 0.027 Uiso 1 1 calc R . .
H31B H 0.1644 0.6733 0.1431 0.027 Uiso 1 1 calc R . .
N32 N 0.13870(16) 0.58604(10) 0.25831(11) 0.0219(3) Uani 1 1 d . . .
H32 H 0.196(2) 0.5776(14) 0.3183(15) 0.026 Uiso 1 1 d . . .
C33 C 0.01015(18) 0.50869(12) 0.20602(12) 0.0200(3) Uani 1 1 d . . .
O34 O -0.07956(13) 0.51557(9) 0.11746(8) 0.0266(3) Uani 1 1 d . . .
N35 N -0.00944(16) 0.42124(10) 0.25991(11) 0.0227(3) Uani 1 1 d . . .
H35 H 0.067(2) 0.4254(14) 0.3236(15) 0.027 Uiso 1 1 d . . .
C36 C -0.12652(18) 0.32606(12) 0.22831(12) 0.0194(3) Uani 1 1 d . . .
C37 C -0.27653(18) 0.31627(13) 0.14948(12) 0.0217(3) Uani 1 1 d . . .
H37 H -0.3032 0.3763 0.1144 0.026 Uiso 1 1 calc R . .
C38 C -0.38580(18) 0.21925(13) 0.12271(12) 0.0226(3) Uani 1 1 d . . .
H38 H -0.4865 0.2123 0.0681 0.027 Uiso 1 1 calc R . .
C39 C -0.34934(18) 0.13136(12) 0.17535(12) 0.0212(3) Uani 1 1 d . . .
C40 C -0.20084(19) 0.14143(13) 0.25583(12) 0.0215(3) Uani 1 1 d . . .
H40 H -0.1759 0.0821 0.2926 0.026 Uiso 1 1 calc R . .
C41 C -0.09091(18) 0.23809(12) 0.28139(12) 0.0199(3) Uani 1 1 d . . .
H41 H 0.0101 0.2449 0.3357 0.024 Uiso 1 1 calc R . .
C42 C -0.46353(19) 0.03045(13) 0.14634(13) 0.0257(4) Uani 1 1 d . . .
N43 N -0.55660(18) -0.04917(12) 0.12340(13) 0.0355(4) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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
C30 N1 C2 112.22(12) . . ?
C30 N1 C16 112.90(12) . . ?
C2 N1 C16 111.36(12) . . ?
N1 C2 C3 111.25(12) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N4 C3 C2 108.16(13) . . ?
N4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
N4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C5 N4 C3 123.74(13) . . ?
C5 N4 H4 117.9(12) . . ?
C3 N4 H4 118.3(12) . . ?
O6 C5 N4 123.92(15) . . ?
O6 C5 N7 122.42(14) . . ?
N4 C5 N7 113.65(13) . . ?
C5 N7 C8 126.61(13) . . ?
C5 N7 H7 118.0(12) . . ?
C8 N7 H7 115.3(12) . . ?
C13 C8 C9 119.46(14) . . ?
C13 C8 N7 117.53(13) . . ?
C9 C8 N7 122.95(14) . . ?
C10 C9 C8 119.59(14) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.75(14) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.51(14) . . ?
C12 C11 C14 119.38(14) . . ?
C10 C11 C14 121.11(14) . . ?
C13 C12 C11 119.72(14) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 120.94(14) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
N15 C14 C11 178.32(18) . . ?
N1 C16 C17 111.13(13) . . ?
N1 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N1 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N18 C17 C16 113.49(13) . . ?
N18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
N18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 N18 C17 123.19(13) . . ?
C19 N18 H18 117.8(11) . . ?
C17 N18 H18 118.4(11) . . ?
O20 C19 N18 123.21(14) . . ?
O20 C19 N21 123.11(14) . . ?
N18 C19 N21 113.67(13) . . ?
C19 N21 C22 127.70(13) . . ?
C19 N21 H21 117.2(12) . . ?
C22 N21 H21 115.1(12) . . ?
C23 C22 C27 118.30(14) . . ?
C23 C22 N21 123.55(14) . . ?
C27 C22 N21 118.12(14) . . ?
C24 C23 C22 120.17(14) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.00(15) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 119.13(15) . . ?
C24 C25 C28 120.37(15) . . ?
C26 C25 C28 120.43(14) . . ?
C27 C26 C25 119.88(14) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 121.47(14) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
N29 C28 C25 178.01(18) . . ?
N1 C30 C31 112.07(13) . . ?
N1 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N1 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N32 C31 C30 111.61(13) . . ?
N32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
N32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 N32 C31 121.78(13) . . ?
C33 N32 H32 119.2(12) . . ?
C31 N32 H32 118.9(12) . . ?
O34 C33 N32 122.82(15) . . ?
O34 C33 N35 124.00(14) . . ?
N32 C33 N35 113.17(13) . . ?
C33 N35 C36 128.53(13) . . ?
C33 N35 H35 115.2(11) . . ?
C36 N35 H35 116.2(11) . . ?
C41 C36 N35 117.07(13) . . ?
C41 C36 C37 119.49(14) . . ?
N35 C36 C37 123.42(14) . . ?
C38 C37 C36 119.91(14) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.44(14) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 119.82(14) . . ?
C38 C39 C42 119.98(14) . . ?
C40 C39 C42 120.20(14) . . ?
C41 C40 C39 119.58(15) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C36 120.74(14) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
N43 C42 C39 178.85(19) . . ?
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
N1 C30 1.4648(19) . ?
N1 C2 1.4706(18) . ?
N1 C16 1.475(2) . ?
C2 C3 1.517(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.451(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.338(2) . ?
N4 H4 0.863(19) . ?
C5 O6 1.2338(18) . ?
C5 N7 1.378(2) . ?
N7 C8 1.4004(19) . ?
N7 H7 0.881(19) . ?
C8 C13 1.397(2) . ?
C8 C9 1.400(2) . ?
C9 C10 1.383(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(2) . ?
C11 C14 1.439(2) . ?
C12 C13 1.378(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 N15 1.151(2) . ?
C16 C17 1.516(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N18 1.4578(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N18 C19 1.351(2) . ?
N18 H18 0.906(18) . ?
C19 O20 1.2318(18) . ?
C19 N21 1.3818(19) . ?
N21 C22 1.403(2) . ?
N21 H21 0.831(19) . ?
C22 C23 1.398(2) . ?
C22 C27 1.399(2) . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(2) . ?
C25 C28 1.436(2) . ?
C26 C27 1.376(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N29 1.151(2) . ?
C30 C31 1.516(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N32 1.452(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N32 C33 1.3415(19) . ?
N32 H32 0.842(19) . ?
C33 O34 1.2408(18) . ?
C33 N35 1.377(2) . ?
N35 C36 1.3969(19) . ?
N35 H35 0.914(19) . ?
C36 C41 1.396(2) . ?
C36 C37 1.399(2) . ?
C37 C38 1.381(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(2) . ?
C39 C42 1.439(2) . ?
C40 C41 1.380(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 N43 1.147(2) . ?
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
N4 H4 O20 0.863(19) 2.140(19) 2.9397(18) 154.0(17) .
N7 H7 O20 0.881(19) 2.071(19) 2.8849(17) 153.2(16) .
N18 H18 O34 0.906(18) 2.023(19) 2.8925(17) 160.6(16) 2_565
N21 H21 O34 0.831(19) 2.335(19) 3.0807(18) 149.8(16) 2_565
N32 H32 O6 0.842(19) 2.171(19) 2.9315(18) 150.2(16) 2_666
N32 H32 O6 0.842(19) 2.171(19) 2.9315(18) 150.2(16) 2_666
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
C30 N1 C2 C3 84.97(15) . . . . ?
C16 N1 C2 C3 -147.35(13) . . . . ?
N1 C2 C3 N4 57.03(17) . . . . ?
C2 C3 N4 C5 152.22(15) . . . . ?
C3 N4 C5 O6 -1.7(3) . . . . ?
C3 N4 C5 N7 177.80(14) . . . . ?
O6 C5 N7 C8 -4.0(3) . . . . ?
N4 C5 N7 C8 176.54(15) . . . . ?
C5 N7 C8 C13 149.07(16) . . . . ?
C5 N7 C8 C9 -33.7(2) . . . . ?
C13 C8 C9 C10 -0.2(2) . . . . ?
N7 C8 C9 C10 -177.38(15) . . . . ?
C8 C9 C10 C11 1.7(2) . . . . ?
C9 C10 C11 C12 -1.5(2) . . . . ?
C9 C10 C11 C14 178.04(15) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C14 C11 C12 C13 -179.72(15) . . . . ?
C11 C12 C13 C8 1.6(2) . . . . ?
C9 C8 C13 C12 -1.4(2) . . . . ?
N7 C8 C13 C12 175.86(15) . . . . ?
C30 N1 C16 C17 -136.97(13) . . . . ?
C2 N1 C16 C17 95.73(14) . . . . ?
N1 C16 C17 N18 72.55(16) . . . . ?
C16 C17 N18 C19 -111.63(17) . . . . ?
C17 N18 C19 O20 10.9(2) . . . . ?
C17 N18 C19 N21 -168.06(14) . . . . ?
O20 C19 N21 C22 -2.9(3) . . . . ?
N18 C19 N21 C22 176.01(14) . . . . ?
C19 N21 C22 C23 -12.5(3) . . . . ?
C19 N21 C22 C27 169.68(15) . . . . ?
C27 C22 C23 C24 -2.1(2) . . . . ?
N21 C22 C23 C24 -179.94(15) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 1.4(2) . . . . ?
C23 C24 C25 C28 -175.61(15) . . . . ?
C24 C25 C26 C27 -1.9(2) . . . . ?
C28 C25 C26 C27 175.13(15) . . . . ?
C25 C26 C27 C22 0.4(2) . . . . ?
C23 C22 C27 C26 1.6(2) . . . . ?
N21 C22 C27 C26 179.59(15) . . . . ?
C2 N1 C30 C31 -160.34(13) . . . . ?
C16 N1 C30 C31 72.82(16) . . . . ?
N1 C30 C31 N32 68.32(17) . . . . ?
C30 C31 N32 C33 -164.31(14) . . . . ?
C31 N32 C33 O34 3.8(2) . . . . ?
C31 N32 C33 N35 -177.18(14) . . . . ?
O34 C33 N35 C36 0.8(3) . . . . ?
N32 C33 N35 C36 -178.21(15) . . . . ?
C33 N35 C36 C41 160.11(15) . . . . ?
C33 N35 C36 C37 -21.8(3) . . . . ?
C41 C36 C37 C38 -1.9(2) . . . . ?
N35 C36 C37 C38 179.96(15) . . . . ?
C36 C37 C38 C39 1.5(2) . . . . ?
C37 C38 C39 C40 -0.1(2) . . . . ?
C37 C38 C39 C42 -179.56(15) . . . . ?
C38 C39 C40 C41 -0.8(2) . . . . ?
C42 C39 C40 C41 178.63(15) . . . . ?
C39 C40 C41 C36 0.4(2) . . . . ?
N35 C36 C41 C40 179.24(14) . . . . ?
C37 C36 C41 C40 1.0(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653496
