#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:44:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178404 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/25/4022518.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_4022518
loop_
_publ_author_name
'Alexander Shivanyuk'
'Jan C. Friese'
'Steve Döring'
'Julius Rebek, Jr.'
_publ_section_title
;
 Solvent-Stabilized Molecular Capsules
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6489
_journal_page_last               6496
_journal_paper_doi               10.1021/jo034791+
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C46 H59 N3 O17'
_chemical_formula_sum            'C46 H59 N3 O17'
_chemical_formula_weight         925.96
_chemical_name_common            resorcinarene
_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                102.785(2)
_cell_angle_beta                 90.042(2)
_cell_angle_gamma                102.881(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4558(10)
_cell_length_b                   11.6273(10)
_cell_length_c                   18.6627(16)
_cell_measurement_temperature    173(2)
_cell_volume                     2360.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21800
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0620
_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)+(0.1159P)²+0.2774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                7603
_reflns_number_total             11082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo034791+si20030620_115108_3.cif
_cod_data_source_block           als500
_cod_database_code               4022518
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
C1 C 0.40566(19) 1.0746(2) 0.21298(11) 0.0186(4) Uani 1 1 d . . .
H1 H 0.4003 0.9968 0.2286 0.022 Uiso 1 1 calc R . .
C1A C 0.41017(19) 1.0460(2) 0.12897(12) 0.0207(5) Uani 1 1 d . . .
H1A1 H 0.4087 1.1200 0.1114 0.025 Uiso 1 1 calc R . .
H1A2 H 0.4868 1.0233 0.1153 0.025 Uiso 1 1 calc R . .
C1B C 0.3074(2) 0.9446(2) 0.09032(14) 0.0310(6) Uani 1 1 d . . .
H1B1 H 0.2305 0.9658 0.1051 0.037 Uiso 1 1 calc R . .
H1B2 H 0.3105 0.8695 0.1063 0.037 Uiso 1 1 calc R . .
C1C C 0.3114(3) 0.9209(3) 0.00709(15) 0.0467(8) Uani 1 1 d . . .
H1C1 H 0.3053 0.9940 -0.0092 0.070 Uiso 1 1 calc R . .
H1C2 H 0.2442 0.8541 -0.0153 0.070 Uiso 1 1 calc R . .
H1C3 H 0.3871 0.8994 -0.0079 0.070 Uiso 1 1 calc R . .
C2 C 0.51755(19) 1.1625(2) 0.25175(12) 0.0194(4) Uani 1 1 d . . .
C3 C 0.55371(19) 1.15827(19) 0.32256(12) 0.0190(4) Uani 1 1 d . . .
C4 C 0.6519(2) 1.2411(2) 0.35988(11) 0.0192(4) Uani 1 1 d . . .
C5 C 0.71726(19) 1.3312(2) 0.32818(12) 0.0192(4) Uani 1 1 d . . .
C6 C 0.68494(19) 1.3372(2) 0.25723(12) 0.0180(4) Uani 1 1 d . . .
C7 C 0.5855(2) 1.2530(2) 0.22108(12) 0.0201(4) Uani 1 1 d . . .
H7 H 0.5625 1.2572 0.1730 0.024 Uiso 1 1 calc R . .
C8 C 0.76029(19) 1.4345(2) 0.22289(12) 0.0193(4) Uani 1 1 d . . .
H8 H 0.8456 1.4446 0.2398 0.023 Uiso 1 1 calc R . .
C8A C 0.7543(2) 1.3980(2) 0.13844(12) 0.0234(5) Uani 1 1 d . . .
H8A1 H 0.7702 1.3160 0.1229 0.028 Uiso 1 1 calc R . .
H8A2 H 0.6722 1.3938 0.1198 0.028 Uiso 1 1 calc R . .
C8B C 0.8433(2) 1.4850(2) 0.10359(14) 0.0308(6) Uani 1 1 d . . .
H8B1 H 0.8307 1.5679 0.1210 0.037 Uiso 1 1 calc R . .
H8B2 H 0.9259 1.4855 0.1196 0.037 Uiso 1 1 calc R . .
C8C C 0.8305(3) 1.4506(3) 0.02075(15) 0.0481(8) Uani 1 1 d . . .
H8C1 H 0.8468 1.3701 0.0031 0.072 Uiso 1 1 calc R . .
H8C2 H 0.8876 1.5100 0.0006 0.072 Uiso 1 1 calc R . .
H8C3 H 0.7486 1.4492 0.0046 0.072 Uiso 1 1 calc R . .
C9 C 0.72813(19) 1.5565(2) 0.25075(12) 0.0196(4) Uani 1 1 d . . .
C10 C 0.80370(19) 1.6510(2) 0.30058(12) 0.0201(4) Uani 1 1 d . . .
C11 C 0.7734(2) 1.7631(2) 0.32201(12) 0.0213(5) Uani 1 1 d . . .
C12 C 0.6697(2) 1.7825(2) 0.29321(12) 0.0216(5) Uani 1 1 d . . .
C13 C 0.59220(19) 1.6896(2) 0.24318(12) 0.0194(4) Uani 1 1 d . . .
C14 C 0.6228(2) 1.5779(2) 0.22456(12) 0.0215(5) Uani 1 1 d . . .
H14 H 0.5691 1.5128 0.1923 0.026 Uiso 1 1 calc R . .
C15 C 0.4796(2) 1.7087(2) 0.20858(12) 0.0212(5) Uani 1 1 d . . .
H15 H 0.4825 1.7975 0.2226 0.025 Uiso 1 1 calc R . .
C15A C 0.4769(2) 1.6728(2) 0.12463(13) 0.0253(5) Uani 1 1 d . . .
H15A H 0.4800 1.5865 0.1092 0.030 Uiso 1 1 calc R . .
H15B H 0.4000 1.6813 0.1046 0.030 Uiso 1 1 calc R . .
C15B C 0.5799(2) 1.7485(3) 0.09158(15) 0.0336(6) Uani 1 1 d . . .
H15C H 0.5752 1.8346 0.1053 0.040 Uiso 1 1 calc R . .
H15D H 0.6569 1.7422 0.1126 0.040 Uiso 1 1 calc R . .
C15C C 0.5775(3) 1.7085(3) 0.00865(16) 0.0476(8) Uani 1 1 d . . .
H15E H 0.5838 1.6239 -0.0052 0.071 Uiso 1 1 calc R . .
H15F H 0.6450 1.7597 -0.0100 0.071 Uiso 1 1 calc R . .
H15G H 0.5020 1.7161 -0.0125 0.071 Uiso 1 1 calc R . .
C16 C 0.36870(19) 1.64465(19) 0.24131(12) 0.0190(4) Uani 1 1 d . . .
C17 C 0.3394(2) 1.6977(2) 0.31188(12) 0.0212(5) Uani 1 1 d . . .
C18 C 0.2405(2) 1.6432(2) 0.34442(12) 0.0206(5) Uani 1 1 d . . .
C19 C 0.17006(19) 1.5314(2) 0.30863(12) 0.0205(5) Uani 1 1 d . . .
C20 C 0.19640(19) 1.4741(2) 0.23847(12) 0.0186(4) Uani 1 1 d . . .
C21 C 0.2953(2) 1.5339(2) 0.20642(12) 0.0194(4) Uani 1 1 d . . .
H21 H 0.3132 1.4969 0.1583 0.023 Uiso 1 1 calc R . .
C22 C 0.12121(19) 1.3499(2) 0.20110(12) 0.0196(4) Uani 1 1 d . . .
H22 H 0.0364 1.3497 0.2140 0.024 Uiso 1 1 calc R . .
C22A C 0.1218(2) 1.3211(2) 0.11722(13) 0.0250(5) Uani 1 1 d . . .
H22A H 0.1019 1.3886 0.0991 0.030 Uiso 1 1 calc R . .
H22B H 0.2035 1.3149 0.1023 0.030 Uiso 1 1 calc R . .
C22B C 0.0333(2) 1.2038(3) 0.08132(15) 0.0359(6) Uani 1 1 d . . .
H22C H 0.0532 1.1363 0.0994 0.043 Uiso 1 1 calc R . .
H22D H -0.0484 1.2099 0.0963 0.043 Uiso 1 1 calc R . .
C22C C 0.0337(3) 1.1752(3) -0.00128(16) 0.0476(8) Uani 1 1 d . . .
H22E H 0.0106 1.2400 -0.0198 0.071 Uiso 1 1 calc R . .
H22F H -0.0236 1.0983 -0.0214 0.071 Uiso 1 1 calc R . .
H22G H 0.1142 1.1687 -0.0166 0.071 Uiso 1 1 calc R . .
C23 C 0.1573(2) 1.2522(2) 0.23314(12) 0.0223(5) Uani 1 1 d . . .
C24 C 0.0896(2) 1.2033(2) 0.28533(13) 0.0248(5) Uani 1 1 d . . .
C25 C 0.1239(2) 1.1151(2) 0.31522(13) 0.0249(5) Uani 1 1 d . . .
C26 C 0.2248(2) 1.0746(2) 0.29177(12) 0.0217(5) Uani 1 1 d . . .
C27 C 0.2942(2) 1.1203(2) 0.23916(12) 0.0205(4) Uani 1 1 d . . .
C28 C 0.2607(2) 1.2115(2) 0.21202(12) 0.0204(4) Uani 1 1 d . . .
H28 H 0.3099 1.2470 0.1781 0.025 Uiso 1 1 calc R . .
CN1 C 0.4416(3) 1.4434(3) 0.36170(16) 0.0551(9) Uani 1 1 d . . .
HN1A H 0.3688 1.3832 0.3404 0.083 Uiso 1 1 calc R . .
HN1B H 0.5025 1.4021 0.3734 0.083 Uiso 1 1 calc R . .
HN1C H 0.4722 1.4922 0.3263 0.083 Uiso 1 1 calc R . .
CN2 C 0.4140(3) 1.5212(3) 0.42808(15) 0.0411(7) Uani 1 1 d . . .
O1 O 0.49466(14) 1.07141(15) 0.35725(9) 0.0246(4) Uani 1 1 d . . .
H1A H 0.4223 1.0496 0.3422 0.037 Uiso 1 1 calc R . .
O2 O 0.68657(15) 1.23056(15) 0.42900(8) 0.0237(4) Uani 1 1 d . . .
H2 H 0.6692 1.2862 0.4613 0.036 Uiso 1 1 calc R . .
O03 O 0.92966(17) 1.38867(19) 0.48405(10) 0.0398(5) Uani 1 1 d . . .
O3 O 0.81309(14) 1.41579(15) 0.36497(9) 0.0235(4) Uani 1 1 d . . .
H3 H 0.8366 1.3917 0.4005 0.035 Uiso 1 1 calc R . .
O4 O 0.91135(14) 1.64368(15) 0.32972(9) 0.0254(4) Uani 1 1 d . . .
H4 H 0.9050 1.5747 0.3384 0.038 Uiso 1 1 calc R . .
O5 O 0.85030(15) 1.85170(15) 0.37120(9) 0.0268(4) Uani 1 1 d . . .
H5 H 0.8266 1.9164 0.3777 0.040 Uiso 1 1 calc R . .
O6 O 0.65151(15) 1.89819(14) 0.31534(10) 0.0271(4) Uani 1 1 d . . .
H6 H 0.5808 1.8947 0.3282 0.041 Uiso 1 1 calc R . .
O7 O 0.41143(15) 1.80587(15) 0.34792(9) 0.0283(4) Uani 1 1 d . . .
H7A H 0.3898 1.8245 0.3911 0.042 Uiso 1 1 calc R . .
O8 O 0.21592(15) 1.69931(15) 0.41335(8) 0.0251(4) Uani 1 1 d . . .
H8A H 0.1783 1.7524 0.4102 0.038 Uiso 1 1 calc R . .
O9 O 0.07526(15) 1.48558(15) 0.34714(9) 0.0260(4) Uani 1 1 d . . .
H9 H 0.0526 1.4104 0.3306 0.039 Uiso 1 1 calc R . .
O10 O -0.01194(15) 1.24206(16) 0.31093(10) 0.0306(4) Uani 1 1 d . . .
H10 H -0.0734 1.1904 0.2912 0.046 Uiso 1 1 calc R . .
O010 O -0.14280(15) 1.09060(15) 0.43307(9) 0.0261(4) Uani 1 1 d . . .
O11 O 0.06161(17) 1.06732(17) 0.36744(11) 0.0343(4) Uani 1 1 d . . .
H11 H 0.0009 1.0965 0.3760 0.051 Uiso 1 1 calc R . .
O12 O 0.25185(14) 0.98463(15) 0.32188(9) 0.0257(4) Uani 1 1 d . . .
H12 H 0.3067 0.9578 0.2988 0.039 Uiso 1 1 calc R . .
O012 O 0.09079(17) 0.86820(17) 0.41648(10) 0.0357(4) Uani 1 1 d . . .
O020 O -0.18545(19) 1.0637(2) 0.24004(12) 0.0477(5) Uani 1 1 d . . .
N1 N 0.3905(3) 1.5816(3) 0.47976(14) 0.0572(8) Uani 1 1 d . . .
N3 N -0.0569(3) 0.8789(3) 0.18897(16) 0.0578(8) Uani 1 1 d . . .
CN5 C 0.0085(3) 0.8193(3) 0.19399(15) 0.0406(7) Uani 1 1 d . . .
CN6 C 0.0911(3) 0.7449(3) 0.20027(18) 0.0455(7) Uani 1 1 d . . .
HN6A H 0.1661 0.7960 0.2254 0.068 Uiso 1 1 calc R . .
HN6B H 0.1073 0.7027 0.1511 0.068 Uiso 1 1 calc R . .
HN6C H 0.0560 0.6853 0.2287 0.068 Uiso 1 1 calc R . .
N2 N 0.6478(18) 1.8287(15) 0.5116(8) 0.099(5) Uani 0.482(12) 1 d P A 1
CN3 C 0.7865(16) 1.6841(11) 0.4953(8) 0.055(3) Uani 0.482(12) 1 d P A 1
HN3A H 0.8057 1.6686 0.5429 0.082 Uiso 0.482(12) 1 calc PR A 1
HN3B H 0.8605 1.7207 0.4746 0.082 Uiso 0.482(12) 1 calc PR A 1
HN3C H 0.7477 1.6075 0.4616 0.082 Uiso 0.482(12) 1 calc PR A 1
CN4 C 0.6995(9) 1.7728(11) 0.5058(5) 0.037(2) Uani 0.482(12) 1 d P A 1
N4 N 0.8619(8) 1.6855(7) 0.5121(4) 0.065(2) Uani 0.518(12) 1 d P A 2
CN7 C 0.7833(11) 1.7305(10) 0.5101(5) 0.046(3) Uani 0.518(12) 1 d P A 2
CN8 C 0.6689(6) 1.7871(5) 0.5006(4) 0.148(19) Uani 0.518(12) 1 d P A 2
HN8A H 0.6962 1.8743 0.5037 0.221 Uiso 0.518(12) 1 calc PR A 2
HN8B H 0.6140 1.7738 0.5398 0.221 Uiso 0.518(12) 1 calc PR A 2
HN8C H 0.6272 1.7476 0.4527 0.221 Uiso 0.518(12) 1 calc PR A 2
H1X H -0.2138 1.1277 0.4454 0.097(15) Uiso 1 1 d R . .
H1Y H -0.1431 1.0919 0.4876 0.091(14) Uiso 1 1 d R . .
O07 O 0.3872(5) 1.9330(4) 0.4816(2) 0.0631(13) Uiso 0.50 1 d PR . .
O07A O 0.4618(5) 1.9654(5) 0.4850(3) 0.0523(19) Uiso 0.30 1 d PR . .
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'
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'
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 C27 110.11(17) .
C2 C1 C1A 113.22(18) .
C27 C1 C1A 112.35(17) .
C1B C1A C1 113.46(19) .
C1A C1B C1C 112.5(2) .
C7 C2 C3 117.11(19) .
C7 C2 C1 122.71(18) .
C3 C2 C1 120.13(19) .
O1 C3 C4 117.30(19) .
O1 C3 C2 121.87(19) .
C4 C3 C2 120.8(2) .
C3 C4 O2 118.62(19) .
C3 C4 C5 120.79(19) .
O2 C4 C5 120.57(19) .
O3 C5 C4 121.64(18) .
O3 C5 C6 118.32(19) .
C4 C5 C6 120.0(2) .
C7 C6 C5 117.9(2) .
C7 C6 C8 123.10(18) .
C5 C6 C8 118.99(19) .
C6 C7 C2 123.32(19) .
C6 C8 C9 111.29(18) .
C6 C8 C8A 112.73(18) .
C9 C8 C8A 111.75(17) .
C8B C8A C8 113.44(19) .
C8C C8B C8A 112.1(2) .
C14 C9 C10 117.9(2) .
C14 C9 C8 120.2(2) .
C10 C9 C8 121.82(19) .
O4 C10 C9 124.2(2) .
O4 C10 C11 115.81(19) .
C9 C10 C11 119.92(19) .
O5 C11 C12 122.0(2) .
O5 C11 C10 117.26(19) .
C12 C11 C10 120.7(2) .
O6 C12 C11 115.9(2) .
O6 C12 C13 123.4(2) .
C11 C12 C13 120.7(2) .
C14 C13 C12 117.4(2) .
C14 C13 C15 120.5(2) .
C12 C13 C15 122.11(19) .
C13 C14 C9 123.3(2) .
C16 C15 C13 109.93(17) .
C16 C15 C15A 113.61(19) .
C13 C15 C15A 111.61(19) .
C15B C15A C15 113.5(2) .
C15C C15B C15A 112.4(2) .
C21 C16 C17 117.0(2) .
C21 C16 C15 124.2(2) .
C17 C16 C15 118.71(19) .
O7 C17 C18 120.6(2) .
O7 C17 C16 118.2(2) .
C18 C17 C16 121.2(2) .
O8 C18 C17 118.7(2) .
O8 C18 C19 120.9(2) .
C17 C18 C19 120.4(2) .
O9 C19 C18 114.92(19) .
O9 C19 C20 124.5(2) .
C18 C19 C20 120.6(2) .
C21 C20 C19 117.3(2) .
C21 C20 C22 122.64(19) .
C19 C20 C22 120.01(19) .
C16 C21 C20 123.5(2) .
C20 C22 C22A 114.29(18) .
C20 C22 C23 110.14(17) .
C22A C22 C23 111.87(19) .
C22B C22A C22 112.8(2) .
C22C C22B C22A 113.0(2) .
C24 C23 C28 118.1(2) .
C24 C23 C22 120.9(2) .
C28 C23 C22 121.0(2) .
C23 C24 O10 121.5(2) .
C23 C24 C25 120.6(2) .
O10 C24 C25 117.8(2) .
O11 C25 C26 117.9(2) .
O11 C25 C24 122.3(2) .
C26 C25 C24 119.8(2) .
O12 C26 C25 117.0(2) .
O12 C26 C27 121.6(2) .
C25 C26 C27 121.4(2) .
C26 C27 C28 117.8(2) .
C26 C27 C1 121.26(19) .
C28 C27 C1 120.9(2) .
C23 C28 C27 122.2(2) .
N1 CN2 CN1 178.9(4) .
N3 CN5 CN6 179.7(4) .
N2 CN4 CN3 178(2) .
N4 CN7 CN8 175.3(10) .
O07 O07A O07A 148.8(7) 2_696
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.516(3) .
C1 C27 1.529(3) .
C1 C1A 1.533(3) .
C1A C1B 1.517(3) .
C1B C1C 1.519(4) .
C2 C7 1.394(3) .
C2 C3 1.399(3) .
C3 O1 1.372(3) .
C3 C4 1.377(3) .
C4 O2 1.388(2) .
C4 C5 1.391(3) .
C5 O3 1.365(3) .
C5 C6 1.396(3) .
C6 C7 1.386(3) .
C6 C8 1.524(3) .
C8 C9 1.525(3) .
C8 C8A 1.536(3) .
C8A C8B 1.522(3) .
C8B C8C 1.507(4) .
C9 C14 1.394(3) .
C9 C10 1.394(3) .
C10 O4 1.375(3) .
C10 C11 1.397(3) .
C11 O5 1.362(3) .
C11 C12 1.387(3) .
C12 O6 1.380(3) .
C12 C13 1.397(3) .
C13 C14 1.390(3) .
C13 C15 1.523(3) .
C15 C16 1.524(3) .
C15 C15A 1.528(3) .
C15A C15B 1.525(3) .
C15B C15C 1.513(4) .
C16 C21 1.391(3) .
C16 C17 1.401(3) .
C17 O7 1.370(3) .
C17 C18 1.381(3) .
C18 O8 1.368(3) .
C18 C19 1.391(3) .
C19 O9 1.376(3) .
C19 C20 1.398(3) .
C20 C21 1.399(3) .
C20 C22 1.520(3) .
C22 C22A 1.527(3) .
C22 C23 1.526(3) .
C22A C22B 1.522(3) .
C22B C22C 1.503(4) .
C23 C24 1.386(3) .
C23 C28 1.397(3) .
C24 O10 1.388(3) .
C24 C25 1.396(3) .
C25 O11 1.353(3) .
C25 C26 1.379(3) .
C26 O12 1.382(3) .
C26 C27 1.387(3) .
C27 C28 1.396(3) .
CN1 CN2 1.444(4) .
CN2 N1 1.132(4) .
N3 CN5 1.145(4) .
CN5 CN6 1.438(5) .
N2 CN4 0.96(3) .
CN3 CN4 1.571(17) .
N4 CN7 1.143(15) .
CN7 CN8 1.617(14) .
O07 O07A 0.850(5) .
O07A O07A 1.101(12) 2_696
