#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:42:22 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178912 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/41/4114100.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_4114100
loop_
_publ_author_name
'Sang Yong Jon'
'Narayanan Selvapalam'
'Dong Hyun Oh'
'Jin-Koo Kang'
'Soo-Young Kim'
'Young Jin Jeon'
'Jae Wook Lee'
'Kimoon Kim'
_publ_section_title
;
 Facile Synthesis of Cucurbit[n]uril Derivatives via Direct
 Functionalization: Expanding Utilization of Cucurbit[n]uril
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10186
_journal_page_last               10187
_journal_paper_doi               10.1021/ja036536c
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C40 H76 K4 N24 O49 S2'
_chemical_formula_weight         1897.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.5640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.86330(10)
_cell_length_b                   13.6950(2)
_cell_length_c                   20.51830(10)
_cell_measurement_temperature    238(2)
_cell_volume                     3528.01(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      238(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13915
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1025P)²+12.7919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2037
_reflns_number_gt                4591
_reflns_number_total             5520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036536csi20030606_044359.cif
_cod_data_source_block           1
_cod_database_code               4114100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
K1 K 0.33723(11) 0.17864(11) -0.10492(7) 0.0478(4) Uani 1 1 d .
K2 K 0.18975(11) 0.22359(9) 0.04246(6) 0.0394(4) Uani 1 1 d .
S S 0.08229(10) 0.08808(10) 0.15017(6) 0.0278(3) Uani 1 1 d .
O1S O 0.0099(3) 0.1323(3) 0.09253(19) 0.0390(10) Uani 1 1 d .
O2S O 0.1800(4) 0.0594(4) 0.1295(2) 0.0547(13) Uani 1 1 d .
O3S O 0.0325(4) 0.0016(3) 0.1729(3) 0.0599(13) Uani 1 1 d .
O4S O 0.1088(4) 0.1583(4) 0.2048(2) 0.0650(14) Uani 1 1 d .
O1 O 0.5076(3) 0.2440(2) -0.14168(16) 0.0223(7) Uani 1 1 d .
O2 O 0.2630(3) 0.3562(2) -0.14901(17) 0.0261(8) Uani 1 1 d .
O3 O 0.1317(3) 0.4059(2) -0.01862(16) 0.0215(7) Uani 1 1 d .
O4 O 0.2928(3) 0.3611(2) 0.12107(17) 0.0271(8) Uani 1 1 d .
O5 O 0.4402(3) 0.7673(2) -0.15011(15) 0.0206(7) Uani 1 1 d .
O6 O 0.3433(3) 0.8058(2) -0.00996(16) 0.0240(8) Uani 1 1 d .
O7 O 0.5861(3) 0.4548(3) -0.29178(16) 0.0233(8) Uani 1 1 d .
H7O H 0.585(5) 0.399(5) -0.305(3) 0.035 Uiso 1 1 d .
O8 O 0.3206(3) 0.5623(3) -0.30628(16) 0.0241(8) Uani 1 1 d .
H8O H 0.275(5) 0.519(5) -0.322(3) 0.036 Uiso 1 1 d .
O9 O 0.1502(3) 0.6325(3) -0.25612(17) 0.0240(8) Uani 1 1 d .
H9O H 0.118(5) 0.589(5) -0.274(3) 0.036 Uiso 1 1 d .
O10 O 0.0216(3) 0.6803(3) -0.10084(16) 0.0222(7) Uani 1 1 d .
H10O H 0.021(5) 0.737(5) -0.091(3) 0.033 Uiso 1 1 d .
O11 O 0.0503(3) 0.7068(3) 0.03557(17) 0.0260(8) Uani 1 1 d .
H11O H -0.003(5) 0.664(5) 0.030(3) 0.039 Uiso 1 1 d .
O12 O 0.2356(3) 0.6406(2) 0.22258(16) 0.0239(7) Uani 1 1 d .
H12O H 0.208(5) 0.587(4) 0.249(3) 0.036 Uiso 1 1 d .
N1 N 0.6650(3) 0.3207(3) -0.14687(18) 0.0188(8) Uani 1 1 d .
N2 N 0.5141(3) 0.3775(3) -0.20937(18) 0.0164(8) Uani 1 1 d .
N3 N 0.3434(3) 0.4571(3) -0.21318(18) 0.0172(8) Uani 1 1 d .
N4 N 0.2097(3) 0.5152(3) -0.17112(19) 0.0171(8) Uani 1 1 d .
N5 N 0.1342(3) 0.5512(3) -0.07501(18) 0.0170(8) Uani 1 1 d .
N6 N 0.1376(3) 0.5560(3) 0.03360(18) 0.0179(8) Uani 1 1 d .
N7 N 0.2507(3) 0.5200(3) 0.14310(18) 0.0169(8) Uani 1 1 d .
N8 N 0.4090(3) 0.4593(3) 0.19440(18) 0.0163(8) Uani 1 1 d .
N9 N 0.4195(3) 0.6213(3) -0.20768(18) 0.0167(8) Uani 1 1 d .
N10 N 0.2830(3) 0.6800(3) -0.16921(17) 0.0155(8) Uani 1 1 d .
N11 N 0.2061(3) 0.7165(3) -0.07351(18) 0.0160(8) Uani 1 1 d .
N12 N 0.2283(3) 0.7134(3) 0.03689(18) 0.0164(8) Uani 1 1 d .
C1 C 0.5572(4) 0.3082(3) -0.1633(2) 0.0159(9) Uani 1 1 d .
C2 C 0.4017(3) 0.3818(3) -0.2400(2) 0.0164(9) Uani 1 1 d .
H2A H 0.3695 0.3183 -0.2344 0.020 Uiso 1 1 calc R
H2B H 0.3937 0.3930 -0.2881 0.020 Uiso 1 1 calc R
C3 C 0.2713(4) 0.4349(3) -0.1750(2) 0.0174(10) Uani 1 1 d .
C4 C 0.1168(4) 0.5097(3) -0.1423(2) 0.0184(10) Uani 1 1 d .
H4A H 0.0957 0.4411 -0.1405 0.022 Uiso 1 1 calc R
H4B H 0.0579 0.5445 -0.1713 0.022 Uiso 1 1 calc R
C5 C 0.1347(3) 0.4953(3) -0.0200(2) 0.0157(9) Uani 1 1 d .
C6 C 0.1442(4) 0.5217(3) 0.1015(2) 0.0174(9) Uani 1 1 d .
H6A H 0.0996 0.5638 0.1228 0.021 Uiso 1 1 calc R
H6B H 0.1146 0.4556 0.0996 0.021 Uiso 1 1 calc R
C7 C 0.3148(4) 0.4389(3) 0.1499(2) 0.0171(10) Uani 1 1 d .
C8 C 0.4771(4) 0.3805(3) 0.2251(2) 0.0192(10) Uani 1 1 d .
H8A H 0.4410 0.3183 0.2119 0.023 Uiso 1 1 calc R
H8B H 0.4877 0.3861 0.2738 0.023 Uiso 1 1 calc R
C9 C 0.5922(4) 0.4444(3) -0.2238(2) 0.0161(9) Uani 1 1 d .
C10 C 0.3321(3) 0.5567(3) -0.2381(2) 0.0155(9) Uani 1 1 d .
C11 C 0.2363(4) 0.5973(3) -0.2095(2) 0.0162(9) Uani 1 1 d .
C12 C 0.1199(4) 0.6539(3) -0.0632(2) 0.0164(9) Uani 1 1 d .
C13 C 0.1322(3) 0.6582(3) 0.0142(2) 0.0165(9) Uani 1 1 d .
C14 C 0.2996(3) 0.6013(3) 0.1838(2) 0.0159(9) Uani 1 1 d .
C15 C 0.3861(4) 0.6963(3) -0.1733(2) 0.0156(9) Uani 1 1 d .
C16 C 0.2214(4) 0.7478(3) -0.1388(2) 0.0170(9) Uani 1 1 d .
H16A H 0.1515 0.7567 -0.1687 0.020 Uiso 1 1 calc R
H16B H 0.2575 0.8113 -0.1339 0.020 Uiso 1 1 calc R
C17 C 0.2669(4) 0.7510(3) -0.0153(2) 0.0164(9) Uani 1 1 d .
C18 C 0.2643(4) 0.7472(3) 0.1051(2) 0.0169(9) Uani 1 1 d .
H18A H 0.3011 0.8098 0.1047 0.020 Uiso 1 1 calc R
H18B H 0.2021 0.7585 0.1245 0.020 Uiso 1 1 calc R
O1K O 0.5447(4) 0.0378(3) -0.0733(2) 0.0616(13) Uani 1 1 d .
O2K O 0.2388(4) 0.1717(3) -0.2404(2) 0.0544(12) Uani 1 1 d .
O3K O 0.2882(4) -0.0090(3) -0.0796(2) 0.0564(12) Uani 1 1 d .
O4K O 0.1260(3) 0.1758(3) -0.0894(2) 0.0449(10) Uani 1 1 d .
O5K O 0.3929(4) 0.1615(3) 0.0370(2) 0.0567(12) Uani 1 1 d .
O1W O -0.0044(3) 0.7067(3) 0.1902(2) 0.0456(10) Uani 1 1 d .
O2W O 0.8410(3) 0.0095(3) 0.2075(2) 0.0454(11) Uani 1 1 d .
O3W O 0.1406(5) -0.0215(6) -0.0045(3) 0.092(2) Uani 1 1 d .
O1T O 0.4108(18) 0.534(3) 0.002(2) 0.22(2) Uani 0.50 1 d P
C1T C 0.4266(19) 0.456(3) 0.0068(8) 0.160(8) Uani 1 1 d .
C2T C 0.511(3) 0.4195(11) -0.0062(13) 0.185(9) 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1 K1 O2 81.52(11) . .
O1 K1 O3K 128.25(14) . .
O2 K1 O3K 146.67(14) . .
O1 K1 O2K 87.24(12) . .
O2 K1 O2K 69.26(13) . .
O3K K1 O2K 94.81(14) . .
O1 K1 O4K 158.03(13) . .
O2 K1 O4K 76.68(12) . .
O3K K1 O4K 72.24(15) . .
O2K K1 O4K 82.63(13) . .
O1 K1 O5K 106.36(13) . .
O2 K1 O5K 114.13(13) . .
O3K K1 O5K 75.22(14) . .
O2K K1 O5K 166.23(15) . .
O4K K1 O5K 85.24(13) . .
O1 K1 O1K 63.77(12) . .
O2 K1 O1K 145.05(12) . .
O3K K1 O1K 67.37(14) . .
O2K K1 O1K 110.74(14) . .
O4K K1 O1K 138.16(13) . .
O5K K1 O1K 74.58(14) . .
O1 K1 K2 137.42(9) . .
O2 K1 K2 85.55(8) . .
O3K K1 K2 80.31(11) . .
O2K K1 K2 125.26(11) . .
O4K K1 K2 43.69(9) . .
O5K K1 K2 44.56(10) . .
O1K K1 K2 116.81(10) . .
O4 K2 O4K 141.16(13) . .
O4 K2 O5K 83.76(13) . .
O4K K2 O5K 88.22(13) . .
O4 K2 O3 71.92(10) . .
O4K K2 O3 77.21(12) . .
O5K K2 O3 114.48(13) . .
O4 K2 O2S 105.11(14) . .
O4K K2 O2S 112.42(15) . .
O5K K2 O2S 87.39(14) . .
O3 K2 O2S 156.92(12) . .
O4 K2 O1S 114.19(12) . .
O4K K2 O1S 98.71(12) . .
O5K K2 O1S 133.59(13) . .
O3 K2 O1S 111.80(10) . .
O2S K2 O1S 47.48(11) . .
O4 K2 O11 112.55(10) . 3_565
O4K K2 O11 62.62(11) . 3_565
O5K K2 O11 149.40(12) . 3_565
O3 K2 O11 53.02(9) . 3_565
O2S K2 O11 111.27(12) . 3_565
O1S K2 O11 64.90(10) . 3_565
O4 K2 S 102.30(9) . .
O4K K2 S 115.85(11) . .
O5K K2 S 112.24(11) . .
O3 K2 S 131.75(8) . .
O2S K2 S 25.28(9) . .
O1S K2 S 25.54(7) . .
O11 K2 S 90.17(7) 3_565 .
O4 K2 K1 108.53(9) . .
O4K K2 K1 45.19(9) . .
O5K K2 K1 46.21(10) . .
O3 K2 K1 85.57(7) . .
O2S K2 K1 116.37(10) . .
O1S K2 K1 137.00(9) . .
O11 K2 K1 103.21(7) 3_565 .
S K2 K1 137.97(5) . .
O4S S O2S 109.1(3) . .
O4S S O1S 110.4(3) . .
O2S S O1S 108.1(2) . .
O4S S O3S 109.4(3) . .
O2S S O3S 109.7(3) . .
O1S S O3S 110.1(3) . .
O4S S K2 94.6(2) . .
O2S S K2 57.47(17) . .
O1S S K2 61.80(18) . .
O3S S K2 155.9(2) . .
S O1S K2 92.66(19) . .
S O2S K2 97.2(2) . .
C1 O1 K1 152.0(3) . .
C3 O2 K1 152.5(3) . .
C5 O3 K2 152.6(3) . .
C7 O4 K2 161.8(3) . .
C13 O11 K2 132.6(3) . 3_565
C1 N1 C14 112.6(4) . 3_665
C1 N1 C18 122.7(4) . 3_665
C14 N1 C18 124.0(4) 3_665 3_665
C1 N2 C9 112.8(4) . .
C1 N2 C2 123.0(4) . .
C9 N2 C2 124.1(4) . .
C3 N3 C10 112.4(4) . .
C3 N3 C2 121.8(4) . .
C10 N3 C2 123.6(4) . .
C3 N4 C4 121.5(4) . .
C3 N4 C11 112.5(4) . .
C4 N4 C11 125.0(4) . .
C5 N5 C12 112.6(4) . .
C5 N5 C4 122.4(4) . .
C12 N5 C4 122.5(4) . .
C5 N6 C13 111.9(4) . .
C5 N6 C6 124.0(4) . .
C13 N6 C6 124.2(4) . .
C7 N7 C6 122.9(4) . .
C7 N7 C14 112.7(3) . .
C6 N7 C14 124.3(4) . .
C7 N8 C8 120.0(4) . .
C7 N8 C9 111.8(4) . 3_665
C8 N8 C9 123.9(4) . 3_665
C15 N9 C8 123.2(4) . 3_665
C15 N9 C10 112.2(4) . .
C8 N9 C10 123.1(4) 3_665 .
C15 N10 C16 123.4(4) . .
C15 N10 C11 112.3(4) . .
C16 N10 C11 123.3(4) . .
C17 N11 C12 112.8(4) . .
C17 N11 C16 122.4(4) . .
C12 N11 C16 124.6(4) . .
C17 N12 C13 112.1(4) . .
C17 N12 C18 122.5(4) . .
C13 N12 C18 123.5(4) . .
O1 C1 N1 125.6(4) . .
O1 C1 N2 125.7(4) . .
N1 C1 N2 108.7(4) . .
N2 C2 N3 114.4(3) . .
O2 C3 N4 125.4(4) . .
O2 C3 N3 125.5(4) . .
N4 C3 N3 109.1(4) . .
N4 C4 N5 113.3(4) . .
O3 C5 N5 125.9(4) . .
O3 C5 N6 125.5(4) . .
N5 C5 N6 108.6(4) . .
N7 C6 N6 114.9(4) . .
O4 C7 N7 125.9(4) . .
O4 C7 N8 125.1(4) . .
N7 C7 N8 109.0(4) . .
N8 C8 N9 113.9(4) . 3_665
O7 C9 N2 112.5(4) . .
O7 C9 N8 108.8(4) . 3_665
N2 C9 N8 115.0(4) . 3_665
O7 C9 C14 114.4(4) . 3_665
N2 C9 C14 102.4(3) . 3_665
N8 C9 C14 103.4(3) 3_665 3_665
O8 C10 N3 113.0(4) . .
O8 C10 N9 107.7(3) . .
N3 C10 N9 114.2(4) . .
O8 C10 C11 116.0(4) . .
N3 C10 C11 103.1(3) . .
N9 C10 C11 102.6(3) . .
O9 C11 N10 107.0(3) . .
O9 C11 N4 113.4(4) . .
N10 C11 N4 114.3(3) . .
O9 C11 C10 115.9(3) . .
N10 C11 C10 103.1(3) . .
N4 C11 C10 102.9(3) . .
O10 C12 N5 107.2(4) . .
O10 C12 N11 113.5(4) . .
N5 C12 N11 114.9(4) . .
O10 C12 C13 115.9(4) . .
N5 C12 C13 102.7(3) . .
N11 C12 C13 102.4(3) . .
O11 C13 N12 107.6(4) . .
O11 C13 N6 111.7(4) . .
N12 C13 N6 115.5(4) . .
O11 C13 C12 114.9(4) . .
N12 C13 C12 103.8(3) . .
N6 C13 C12 103.3(3) . .
O12 C14 N1 108.2(4) . 3_665
O12 C14 N7 113.2(4) . .
N1 C14 N7 114.4(4) 3_665 .
O12 C14 C9 115.2(3) . 3_665
N1 C14 C9 102.9(3) 3_665 3_665
N7 C14 C9 102.6(3) . 3_665
O5 C15 N10 125.6(4) . .
O5 C15 N9 125.4(4) . .
N10 C15 N9 109.1(4) . .
N10 C16 N11 113.8(3) . .
O6 C17 N11 126.1(4) . .
O6 C17 N12 125.5(4) . .
N11 C17 N12 108.5(4) . .
N1 C18 N12 113.2(4) 3_665 .
K2 O4K K1 91.12(13) . .
K2 O5K K1 89.24(13) . .
C1T O1T C2T 113(2) . 3_665
O1T C1T C2T 122(2) . .
O1T C1T C2T 35.3(15) . 3_665
C2T C1T C2T 88.5(11) . 3_665
O1T C2T C1T 121.6(18) 3_665 .
O1T C2T C1T 32.1(12) 3_665 3_665
C1T C2T C1T 91.5(11) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.625(3) .
K1 O2 2.696(4) .
K1 O3K 2.723(5) .
K1 O2K 2.794(5) .
K1 O4K 2.804(4) .
K1 O5K 2.853(5) .
K1 O1K 3.242(6) .
K1 K2 3.952(2) .
K2 O4 2.641(3) .
K2 O4K 2.730(4) .
K2 O5K 2.773(5) .
K2 O3 2.821(3) .
K2 O2S 2.891(4) .
K2 O1S 3.001(5) .
K2 O11 3.295(4) 3_565
K2 S 3.4014(18) .
S O4S 1.461(5) .
S O2S 1.464(5) .
S O1S 1.468(4) .
S O3S 1.470(5) .
O1 C1 1.225(5) .
O2 C3 1.218(6) .
O3 C5 1.226(5) .
O4 C7 1.222(6) .
O5 C15 1.230(5) .
O6 C17 1.222(6) .
O7 C9 1.387(5) .
O8 C10 1.376(5) .
O9 C11 1.383(5) .
O10 C12 1.379(5) .
O11 C13 1.394(6) .
O11 K2 3.295(4) 3_565
O12 C14 1.374(5) .
N1 C1 1.365(6) .
N1 C14 1.439(6) 3_665
N1 C18 1.445(6) 3_665
N2 C1 1.368(6) .
N2 C9 1.438(6) .
N2 C2 1.448(6) .
N3 C3 1.372(6) .
N3 C10 1.452(6) .
N3 C2 1.453(6) .
N4 C3 1.367(6) .
N4 C4 1.447(6) .
N4 C11 1.456(6) .
N5 C5 1.362(6) .
N5 C12 1.445(6) .
N5 C4 1.464(6) .
N6 C5 1.372(6) .
N6 C13 1.453(6) .
N6 C6 1.455(6) .
N7 C7 1.373(6) .
N7 C6 1.447(6) .
N7 C14 1.451(6) .
N8 C7 1.378(6) .
N8 C8 1.446(6) .
N8 C9 1.452(6) 3_665
N9 C15 1.367(6) .
N9 C8 1.451(6) 3_665
N9 C10 1.460(6) .
N10 C15 1.366(6) .
N10 C16 1.448(6) .
N10 C11 1.452(6) .
N11 C17 1.362(6) .
N11 C12 1.453(6) .
N11 C16 1.460(6) .
N12 C17 1.375(6) .
N12 C13 1.437(6) .
N12 C18 1.452(6) .
C8 N9 1.451(6) 3_665
C9 N8 1.452(6) 3_665
C9 C14 1.582(6) 3_665
C10 C11 1.578(6) .
C12 C13 1.563(6) .
C14 N1 1.439(6) 3_665
C14 C9 1.582(6) 3_665
C18 N1 1.445(6) 3_665
O1T C1T 1.08(3) .
O1T C2T 1.18(3) 3_665
C1T C2T 1.28(3) .
C1T C2T 1.88(2) 3_665
C2T O1T 1.18(3) 3_665
C2T C1T 1.88(2) 3_665
