#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102980.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_7102980
loop_
_publ_author_name
'Aydogan, Abdullah'
'Coady, Daniel J'
'Lynch, Vincent M'
'Akar, Ahmet'
'Marquez, Manuel'
'Bielawski, Christopher W'
'Sessler, Jonathan L'
_publ_section_title
;
 Poly(methyl methacrylate)s with pendant calixpyrroles: polymeric
 extractants for halide anion salts.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1455
_journal_page_last               1457
_journal_paper_doi               10.1039/b718021g
_journal_year                    2008
_chemical_formula_moiety         'C32 H40 N4 O2, C H2 Cl2'
_chemical_formula_sum            'C33 H42 Cl2 N4 O2'
_chemical_formula_weight         597.61
_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                98.569(1)
_cell_angle_beta                 105.772(1)
_cell_angle_gamma                102.182(1)
_cell_formula_units_Z            2
_cell_length_a                   10.3136(4)
_cell_length_b                   12.6502(6)
_cell_length_c                   13.1335(6)
_cell_measurement_reflns_used    6147
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1572.61(12)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13019
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0044(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+1.4744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                4928
_reflns_number_total             7138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718021g.txt
_cod_data_source_block           calest
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102980
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
Cl1A Cl 0.43388(8) 0.32511(6) 0.70770(7) 0.0512(2) Uani 1 1 d . . .
Cl2A Cl 0.45089(9) 0.09736(7) 0.69713(7) 0.0578(2) Uani 1 1 d . . .
C1A C 0.3887(3) 0.1917(2) 0.6257(2) 0.0480(7) Uani 1 1 d . . .
H1AA H 0.2857 0.1652 0.5949 0.058 Uiso 1 1 calc R . .
H1AB H 0.4274 0.1953 0.5647 0.058 Uiso 1 1 calc R . .
O1 O 0.60448(17) 0.32085(14) 0.50012(13) 0.0304(4) Uani 1 1 d . . .
O2 O 0.71098(19) 0.49931(15) 0.57913(15) 0.0385(4) Uani 1 1 d . . .
N1 N 0.28918(19) 0.23337(16) 0.12547(15) 0.0246(4) Uani 1 1 d . . .
H1A H 0.2379 0.1679 0.1245 0.030 Uiso 1 1 calc R . .
N2 N -0.0397(2) 0.25314(17) 0.00100(15) 0.0276(4) Uani 1 1 d . . .
H2B H 0.0007 0.3227 0.0349 0.033 Uiso 1 1 calc R . .
N3 N -0.11976(19) 0.22801(16) 0.23059(15) 0.0242(4) Uani 1 1 d . . .
H3B H -0.1132 0.1618 0.2045 0.029 Uiso 1 1 calc R . .
N4 N 0.23221(18) 0.25736(15) 0.37237(15) 0.0221(4) Uani 1 1 d . . .
H4A H 0.2433 0.3292 0.3785 0.027 Uiso 1 1 calc R . .
C1 C 0.3995(2) 0.29764(18) 0.21248(18) 0.0222(5) Uani 1 1 d . . .
C2 C 0.4522(2) 0.3919(2) 0.1816(2) 0.0292(5) Uani 1 1 d . . .
H2A H 0.5296 0.4517 0.2250 0.035 Uiso 1 1 calc R . .
C3 C 0.3706(3) 0.3846(2) 0.0733(2) 0.0309(6) Uani 1 1 d . . .
H3A H 0.3837 0.4388 0.0316 0.037 Uiso 1 1 calc R . .
C4 C 0.2701(2) 0.2859(2) 0.03968(18) 0.0274(5) Uani 1 1 d . . .
C5 C 0.1611(3) 0.2309(2) -0.06869(19) 0.0327(6) Uani 1 1 d . . .
C6 C 0.0202(2) 0.1867(2) -0.05489(18) 0.0297(5) Uani 1 1 d . . .
C7 C -0.0745(3) 0.0866(2) -0.0950(2) 0.0409(7) Uani 1 1 d . . .
H7A H -0.0625 0.0236 -0.1370 0.049 Uiso 1 1 calc R . .
C8 C -0.1948(3) 0.0921(2) -0.0635(2) 0.0389(6) Uani 1 1 d . . .
H8A H -0.2773 0.0335 -0.0813 0.047 Uiso 1 1 calc R . .
C9 C -0.1712(2) 0.1956(2) -0.00362(18) 0.0267(5) Uani 1 1 d . . .
C10 C -0.2611(2) 0.2493(2) 0.04961(19) 0.0283(5) Uani 1 1 d . . .
C11 C -0.1865(2) 0.29224(19) 0.16932(18) 0.0236(5) Uani 1 1 d . . .
C12 C -0.1736(2) 0.3877(2) 0.23983(19) 0.0286(5) Uani 1 1 d . . .
H12A H -0.2091 0.4482 0.2214 0.034 Uiso 1 1 calc R . .
C13 C -0.0981(2) 0.3808(2) 0.34534(19) 0.0293(5) Uani 1 1 d . . .
H13A H -0.0746 0.4357 0.4099 0.035 Uiso 1 1 calc R . .
C14 C -0.0650(2) 0.28197(19) 0.33813(18) 0.0239(5) Uani 1 1 d . . .
C15 C 0.0094(2) 0.2267(2) 0.42240(18) 0.0267(5) Uani 1 1 d . . .
C16 C 0.1224(2) 0.18622(19) 0.38878(17) 0.0235(5) Uani 1 1 d . . .
C17 C 0.1432(2) 0.0821(2) 0.37076(19) 0.0279(5) Uani 1 1 d . . .
H17A H 0.0840 0.0157 0.3757 0.033 Uiso 1 1 calc R . .
C18 C 0.2688(2) 0.09124(19) 0.34349(19) 0.0271(5) Uani 1 1 d . . .
H18A H 0.3087 0.0322 0.3271 0.032 Uiso 1 1 calc R . .
C19 C 0.3219(2) 0.20029(18) 0.34515(17) 0.0214(5) Uani 1 1 d . . .
C20 C 0.4480(2) 0.25636(18) 0.31546(17) 0.0216(5) Uani 1 1 d . . .
C21 C 0.5416(2) 0.35795(19) 0.40355(18) 0.0247(5) Uani 1 1 d . . .
H21A H 0.6154 0.3984 0.3780 0.030 Uiso 1 1 calc R . .
H21B H 0.4854 0.4087 0.4202 0.030 Uiso 1 1 calc R . .
C22 C 0.6925(2) 0.4031(2) 0.58360(19) 0.0290(5) Uani 1 1 d . . .
C23 C 0.7627(3) 0.3639(2) 0.6799(2) 0.0340(6) Uani 1 1 d . . .
C24 C 0.7600(3) 0.2584(2) 0.6749(2) 0.0403(6) Uani 1 1 d . . .
H24A H 0.7124 0.2055 0.6087 0.048 Uiso 1 1 calc R . .
H24B H 0.8056 0.2355 0.7377 0.048 Uiso 1 1 calc R . .
C25 C 0.8358(3) 0.4550(3) 0.7798(2) 0.0469(7) Uani 1 1 d . . .
H25A H 0.8800 0.4236 0.8398 0.070 Uiso 1 1 calc R . .
H25B H 0.7677 0.4908 0.7992 0.070 Uiso 1 1 calc R . .
H25C H 0.9073 0.5098 0.7654 0.070 Uiso 1 1 calc R . .
C26 C 0.5340(2) 0.17329(19) 0.29777(19) 0.0268(5) Uani 1 1 d . . .
H26A H 0.4783 0.1131 0.2350 0.040 Uiso 1 1 calc R . .
H26B H 0.5594 0.1427 0.3625 0.040 Uiso 1 1 calc R . .
H26C H 0.6191 0.2113 0.2846 0.040 Uiso 1 1 calc R . .
C27 C 0.1503(3) 0.3166(3) -0.1407(2) 0.0479(8) Uani 1 1 d . . .
H27A H 0.0804 0.2813 -0.2116 0.072 Uiso 1 1 calc R . .
H27B H 0.2412 0.3446 -0.1505 0.072 Uiso 1 1 calc R . .
H27C H 0.1225 0.3782 -0.1059 0.072 Uiso 1 1 calc R . .
C28 C 0.2052(3) 0.1345(3) -0.1238(2) 0.0493(8) Uani 1 1 d . . .
H28A H 0.2122 0.0798 -0.0784 0.074 Uiso 1 1 calc R . .
H28B H 0.2961 0.1629 -0.1335 0.074 Uiso 1 1 calc R . .
H28C H 0.1354 0.0993 -0.1948 0.074 Uiso 1 1 calc R . .
C29 C -0.3999(2) 0.1628(2) 0.0318(2) 0.0373(6) Uani 1 1 d . . .
H29A H -0.3810 0.1025 0.0675 0.056 Uiso 1 1 calc R . .
H29B H -0.4463 0.1330 -0.0461 0.056 Uiso 1 1 calc R . .
H29C H -0.4607 0.1982 0.0627 0.056 Uiso 1 1 calc R . .
C30 C -0.2945(3) 0.3459(2) -0.0021(2) 0.0392(6) Uani 1 1 d . . .
H30A H -0.3567 0.3777 0.0303 0.059 Uiso 1 1 calc R . .
H30B H -0.3404 0.3186 -0.0803 0.059 Uiso 1 1 calc R . .
H30C H -0.2076 0.4030 0.0109 0.059 Uiso 1 1 calc R . .
C31 C -0.0974(3) 0.1275(3) 0.4338(2) 0.0409(7) Uani 1 1 d . . .
H31A H -0.1398 0.0743 0.3639 0.061 Uiso 1 1 calc R . .
H31B H -0.1703 0.1536 0.4564 0.061 Uiso 1 1 calc R . .
H31C H -0.0501 0.0915 0.4883 0.061 Uiso 1 1 calc R . .
C32 C 0.0731(3) 0.3110(2) 0.5322(2) 0.0368(6) Uiso 1 1 d . . .
H32A H 0.1193 0.2754 0.5877 0.055 Uiso 1 1 calc R . .
H32B H -0.0011 0.3369 0.5529 0.055 Uiso 1 1 calc R . .
H32C H 0.1417 0.3741 0.5257 0.055 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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
Cl2A C1A Cl1A 112.43(16) . . ?
Cl2A C1A H1AA 109.1 . . ?
Cl1A C1A H1AA 109.1 . . ?
Cl2A C1A H1AB 109.1 . . ?
Cl1A C1A H1AB 109.1 . . ?
H1AA C1A H1AB 107.8 . . ?
C22 O1 C21 114.43(18) . . ?
C1 N1 C4 110.48(19) . . ?
C1 N1 H1A 124.8 . . ?
C4 N1 H1A 124.8 . . ?
C9 N2 C6 110.7(2) . . ?
C9 N2 H2B 124.6 . . ?
C6 N2 H2B 124.6 . . ?
C14 N3 C11 110.59(19) . . ?
C14 N3 H3B 124.7 . . ?
C11 N3 H3B 124.7 . . ?
C19 N4 C16 110.42(18) . . ?
C19 N4 H4A 124.8 . . ?
C16 N4 H4A 124.8 . . ?
C2 C1 N1 106.9(2) . . ?
C2 C1 C20 131.7(2) . . ?
N1 C1 C20 121.21(19) . . ?
C1 C2 C3 107.8(2) . . ?
C1 C2 H2A 126.1 . . ?
C3 C2 H2A 126.1 . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 H3A 126.0 . . ?
C2 C3 H3A 126.0 . . ?
C3 C4 N1 106.6(2) . . ?
C3 C4 C5 131.5(2) . . ?
N1 C4 C5 121.7(2) . . ?
C4 C5 C6 110.84(19) . . ?
C4 C5 C28 109.3(2) . . ?
C6 C5 C28 109.2(2) . . ?
C4 C5 C27 109.0(2) . . ?
C6 C5 C27 109.4(2) . . ?
C28 C5 C27 109.2(2) . . ?
C7 C6 N2 106.4(2) . . ?
C7 C6 C5 131.6(2) . . ?
N2 C6 C5 121.9(2) . . ?
C6 C7 C8 108.3(2) . . ?
C6 C7 H7A 125.8 . . ?
C8 C7 H7A 125.8 . . ?
C9 C8 C7 108.2(2) . . ?
C9 C8 H8A 125.9 . . ?
C7 C8 H8A 125.9 . . ?
C8 C9 N2 106.4(2) . . ?
C8 C9 C10 131.8(2) . . ?
N2 C9 C10 121.8(2) . . ?
C11 C10 C9 110.14(18) . . ?
C11 C10 C30 109.3(2) . . ?
C9 C10 C30 110.07(19) . . ?
C11 C10 C29 109.78(19) . . ?
C9 C10 C29 109.1(2) . . ?
C30 C10 C29 108.4(2) . . ?
C12 C11 N3 106.38(19) . . ?
C12 C11 C10 132.7(2) . . ?
N3 C11 C10 120.9(2) . . ?
C11 C12 C13 108.0(2) . . ?
C11 C12 H12A 126.0 . . ?
C13 C12 H12A 126.0 . . ?
C14 C13 C12 108.3(2) . . ?
C14 C13 H13A 125.9 . . ?
C12 C13 H13A 125.9 . . ?
C13 C14 N3 106.7(2) . . ?
C13 C14 C15 132.7(2) . . ?
N3 C14 C15 120.6(2) . . ?
C16 C15 C14 110.42(18) . . ?
C16 C15 C31 109.3(2) . . ?
C14 C15 C31 109.01(19) . . ?
C16 C15 C32 110.22(19) . . ?
C14 C15 C32 108.8(2) . . ?
C31 C15 C32 109.0(2) . . ?
C17 C16 N4 106.64(19) . . ?
C17 C16 C15 131.4(2) . . ?
N4 C16 C15 122.0(2) . . ?
C16 C17 C18 107.9(2) . . ?
C16 C17 H17A 126.0 . . ?
C18 C17 H17A 126.0 . . ?
C19 C18 C17 107.7(2) . . ?
C19 C18 H18A 126.2 . . ?
C17 C18 H18A 126.2 . . ?
C18 C19 N4 107.31(19) . . ?
C18 C19 C20 130.5(2) . . ?
N4 C19 C20 122.06(19) . . ?
C1 C20 C19 109.68(17) . . ?
C1 C20 C21 106.63(18) . . ?
C19 C20 C21 111.76(18) . . ?
C1 C20 C26 109.61(18) . . ?
C19 C20 C26 109.78(18) . . ?
C21 C20 C26 109.32(18) . . ?
O1 C21 C20 108.64(17) . . ?
O1 C21 H21A 110.0 . . ?
C20 C21 H21A 110.0 . . ?
O1 C21 H21B 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
O2 C22 O1 122.2(2) . . ?
O2 C22 C23 123.7(2) . . ?
O1 C22 C23 114.1(2) . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 C25 124.7(3) . . ?
C22 C23 C25 113.7(2) . . ?
C23 C24 H24A 120.0 . . ?
C23 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C27 H27A 109.5 . . ?
C5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C28 H28A 109.5 . . ?
C5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C29 H29A 109.5 . . ?
C10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C30 H30A 109.5 . . ?
C10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C31 H31A 109.5 . . ?
C15 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C15 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C32 H32A 109.5 . . ?
C15 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C15 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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
Cl1A C1A 1.754(3) . ?
Cl2A C1A 1.745(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
O1 C22 1.353(3) . ?
O1 C21 1.452(3) . ?
O2 C22 1.204(3) . ?
N1 C1 1.374(3) . ?
N1 C4 1.381(3) . ?
N1 H1A 0.8800 . ?
N2 C9 1.378(3) . ?
N2 C6 1.382(3) . ?
N2 H2B 0.8800 . ?
N3 C14 1.377(3) . ?
N3 C11 1.382(3) . ?
N3 H3B 0.8800 . ?
N4 C19 1.375(3) . ?
N4 C16 1.378(3) . ?
N4 H4A 0.8800 . ?
C1 C2 1.368(3) . ?
C1 C20 1.518(3) . ?
C2 C3 1.420(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.367(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.510(3) . ?
C5 C6 1.512(3) . ?
C5 C28 1.539(4) . ?
C5 C27 1.543(4) . ?
C6 C7 1.354(4) . ?
C7 C8 1.422(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.359(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.512(3) . ?
C10 C11 1.507(3) . ?
C10 C30 1.540(3) . ?
C10 C29 1.543(3) . ?
C11 C12 1.366(3) . ?
C12 C13 1.419(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.360(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.516(3) . ?
C15 C16 1.510(3) . ?
C15 C31 1.540(3) . ?
C15 C32 1.542(3) . ?
C16 C17 1.375(3) . ?
C17 C18 1.422(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.367(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.521(3) . ?
C20 C21 1.532(3) . ?
C20 C26 1.542(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.487(3) . ?
C23 C24 1.320(4) . ?
C23 C25 1.504(4) . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
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 H4A O2 0.88 2.07 2.945(3) 170.0 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
C4 N1 C1 C2 -0.5(2) . . . . ?
C4 N1 C1 C20 -176.60(18) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
C20 C1 C2 C3 176.0(2) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 N1 0.0(3) . . . . ?
C2 C3 C4 C5 -175.5(2) . . . . ?
C1 N1 C4 C3 0.3(2) . . . . ?
C1 N1 C4 C5 176.38(19) . . . . ?
C3 C4 C5 C6 -134.1(3) . . . . ?
N1 C4 C5 C6 51.0(3) . . . . ?
C3 C4 C5 C28 105.5(3) . . . . ?
N1 C4 C5 C28 -69.4(3) . . . . ?
C3 C4 C5 C27 -13.7(3) . . . . ?
N1 C4 C5 C27 171.4(2) . . . . ?
C9 N2 C6 C7 0.1(3) . . . . ?
C9 N2 C6 C5 176.2(2) . . . . ?
C4 C5 C6 C7 -131.2(3) . . . . ?
C28 C5 C6 C7 -10.7(4) . . . . ?
C27 C5 C6 C7 108.7(3) . . . . ?
C4 C5 C6 N2 53.7(3) . . . . ?
C28 C5 C6 N2 174.2(2) . . . . ?
C27 C5 C6 N2 -66.4(3) . . . . ?
N2 C6 C7 C8 0.3(3) . . . . ?
C5 C6 C7 C8 -175.4(2) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C8 C9 N2 0.5(3) . . . . ?
C7 C8 C9 C10 179.1(2) . . . . ?
C6 N2 C9 C8 -0.4(3) . . . . ?
C6 N2 C9 C10 -179.1(2) . . . . ?
C8 C9 C10 C11 123.3(3) . . . . ?
N2 C9 C10 C11 -58.3(3) . . . . ?
C8 C9 C10 C30 -116.1(3) . . . . ?
N2 C9 C10 C30 62.3(3) . . . . ?
C8 C9 C10 C29 2.7(4) . . . . ?
N2 C9 C10 C29 -178.9(2) . . . . ?
C14 N3 C11 C12 -0.2(2) . . . . ?
C14 N3 C11 C10 -177.06(19) . . . . ?
C9 C10 C11 C12 138.6(3) . . . . ?
C30 C10 C11 C12 17.5(3) . . . . ?
C29 C10 C11 C12 -101.3(3) . . . . ?
C9 C10 C11 N3 -45.6(3) . . . . ?
C30 C10 C11 N3 -166.7(2) . . . . ?
C29 C10 C11 N3 74.6(3) . . . . ?
N3 C11 C12 C13 -0.1(3) . . . . ?
C10 C11 C12 C13 176.2(2) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 N3 -0.5(3) . . . . ?
C12 C13 C14 C15 -177.7(2) . . . . ?
C11 N3 C14 C13 0.4(3) . . . . ?
C11 N3 C14 C15 178.04(19) . . . . ?
C13 C14 C15 C16 -130.5(3) . . . . ?
N3 C14 C15 C16 52.6(3) . . . . ?
C13 C14 C15 C31 109.4(3) . . . . ?
N3 C14 C15 C31 -67.5(3) . . . . ?
C13 C14 C15 C32 -9.4(3) . . . . ?
N3 C14 C15 C32 173.7(2) . . . . ?
C19 N4 C16 C17 -0.4(2) . . . . ?
C19 N4 C16 C15 178.45(19) . . . . ?
C14 C15 C16 C17 -121.5(3) . . . . ?
C31 C15 C16 C17 -1.6(3) . . . . ?
C32 C15 C16 C17 118.2(3) . . . . ?
C14 C15 C16 N4 60.0(3) . . . . ?
C31 C15 C16 N4 179.9(2) . . . . ?
C32 C15 C16 N4 -60.3(3) . . . . ?
N4 C16 C17 C18 0.3(3) . . . . ?
C15 C16 C17 C18 -178.4(2) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 N4 -0.1(3) . . . . ?
C17 C18 C19 C20 -175.4(2) . . . . ?
C16 N4 C19 C18 0.3(2) . . . . ?
C16 N4 C19 C20 176.12(18) . . . . ?
C2 C1 C20 C19 141.7(2) . . . . ?
N1 C1 C20 C19 -43.3(3) . . . . ?
C2 C1 C20 C21 20.5(3) . . . . ?
N1 C1 C20 C21 -164.46(19) . . . . ?
C2 C1 C20 C26 -97.7(3) . . . . ?
N1 C1 C20 C26 77.3(2) . . . . ?
C18 C19 C20 C1 110.9(3) . . . . ?
N4 C19 C20 C1 -63.9(3) . . . . ?
C18 C19 C20 C21 -131.1(2) . . . . ?
N4 C19 C20 C21 54.2(3) . . . . ?
C18 C19 C20 C26 -9.6(3) . . . . ?
N4 C19 C20 C26 175.63(19) . . . . ?
C22 O1 C21 C20 178.58(18) . . . . ?
C1 C20 C21 O1 -173.00(17) . . . . ?
C19 C20 C21 O1 67.1(2) . . . . ?
C26 C20 C21 O1 -54.6(2) . . . . ?
C21 O1 C22 O2 3.5(3) . . . . ?
C21 O1 C22 C23 -176.70(18) . . . . ?
O2 C22 C23 C24 -167.3(3) . . . . ?
O1 C22 C23 C24 12.9(3) . . . . ?
O2 C22 C23 C25 12.0(3) . . . . ?
O1 C22 C23 C25 -167.7(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21118633
