#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052566.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_7052566
loop_
_publ_author_name
'Kennedy, Stuart'
'Beavers, Christine M.'
'Teat, Simon J.'
'Dalgarno, Scott J.'
_publ_section_title
;
 Calixarene nanotubes: structural tolerance towards pyridine templates
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              28
_journal_paper_doi               10.1039/c0nj00605j
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C123 H135 N7 O20'
_chemical_formula_weight         2031.38
_chemical_name_common            '4.2ETPY '
_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                113.729(2)
_cell_angle_beta                 92.529(2)
_cell_angle_gamma                95.793(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5487(7)
_cell_length_b                   16.1638(9)
_cell_length_c                   16.4446(11)
_cell_measurement_temperature    100(2)
_cell_volume                     2783.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Nonius X8 Apex II CCD Diffractometer'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21118
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         5696
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0480
_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)+(0.0726P)²+1.8348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                4493
_reflns_number_total             5696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00605J.TXT
_cod_data_source_block           42EtPy
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052566
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
O1 O 0.60295(16) 0.27868(14) 0.04569(13) 0.0339(5) Uani 1 1 d . . .
C1 C 0.5091(3) 0.1555(2) 0.0758(2) 0.0293(8) Uani 1 1 d . . .
O2 O 0.45836(17) 0.41407(13) 0.06645(13) 0.0347(5) Uani 1 1 d . . .
H2O H 0.5027 0.3745 0.0430 0.042 Uiso 1 1 calc R . .
C2 C 0.4179(3) 0.0847(2) 0.0523(2) 0.0329(8) Uani 1 1 d . . .
H2 H 0.4119 0.0493 0.0864 0.039 Uiso 1 1 calc R . .
O3 O 0.46869(17) 0.52846(13) 0.25759(13) 0.0350(5) Uani 1 1 d . . .
C3 C 0.3357(2) 0.0642(2) -0.0192(2) 0.0284(8) Uani 1 1 d . . .
O4 O 0.55549(17) 0.36383(14) 0.22892(13) 0.0363(6) Uani 1 1 d . . .
H4O H 0.5394 0.4174 0.2536 0.044 Uiso 1 1 calc R . .
C4 C 0.3427(3) 0.1173(2) -0.06788(19) 0.0282(8) Uani 1 1 d . . .
H4 H 0.2855 0.1041 -0.1162 0.034 Uiso 1 1 calc R . .
O5 O 0.22482(18) -0.05327(15) 0.00728(16) 0.0443(6) Uani 1 1 d . . .
C5 C 0.4315(2) 0.18913(19) -0.04735(19) 0.0256(7) Uani 1 1 d . . .
O6 O 0.16730(19) -0.02575(14) -0.11019(15) 0.0435(6) Uani 1 1 d . . .
H6O H 0.1141 -0.0684 -0.1179 0.052 Uiso 1 1 calc R . .
C6 C 0.5145(3) 0.2056(2) 0.0229(2) 0.0282(8) Uani 1 1 d . . .
O7 O 0.01259(19) 0.25870(16) -0.21282(16) 0.0507(6) Uani 1 1 d . . .
H7O H -0.0514 0.2552 -0.2410 0.061 Uiso 1 1 calc R . .
C7 C 0.4298(3) 0.2505(2) -0.0970(2) 0.0319(8) Uani 1 1 d . . .
H7A H 0.5077 0.2867 -0.0868 0.038 Uiso 1 1 calc R . .
H7B H 0.4139 0.2125 -0.1618 0.038 Uiso 1 1 calc R . .
O8 O -0.0295(2) 0.39766(17) -0.13250(15) 0.0528(7) Uani 1 1 d . . .
C8 C 0.3381(3) 0.31449(19) -0.06694(19) 0.0274(8) Uani 1 1 d . . .
O9 O 0.3527(2) 0.19721(15) 0.48652(15) 0.0500(6) Uani 1 1 d . . .
H9O H 0.3360 0.1630 0.5127 0.060 Uiso 1 1 calc R . .
C9 C 0.2317(3) 0.2971(2) -0.1175(2) 0.0279(8) Uani 1 1 d . . .
H9 H 0.2168 0.2440 -0.1717 0.033 Uiso 1 1 calc R . .
O10 O 0.44312(19) 0.08114(17) 0.40171(15) 0.0436(6) Uani 1 1 d . . .
C10 C 0.1465(3) 0.3551(2) -0.09118(19) 0.0279(8) Uani 1 1 d . . .
C11 C 0.1685(3) 0.4321(2) -0.0108(2) 0.0316(8) Uani 1 1 d . . .
H11 H 0.1108 0.4722 0.0076 0.038 Uiso 1 1 calc R . .
C12 C 0.2716(3) 0.4516(2) 0.0428(2) 0.0297(8) Uani 1 1 d . . .
C13 C 0.3567(3) 0.3926(2) 0.0134(2) 0.0301(8) Uani 1 1 d . . .
C14 C 0.2902(3) 0.5314(2) 0.1327(2) 0.0386(8) Uani 1 1 d . . .
H14A H 0.3719 0.5612 0.1427 0.046 Uiso 1 1 calc R . .
H14B H 0.2379 0.5767 0.1338 0.046 Uiso 1 1 calc R . .
C15 C 0.2656(3) 0.5008(2) 0.20626(19) 0.0313(8) Uani 1 1 d . . .
C16 C 0.1528(3) 0.4687(2) 0.2146(2) 0.0417(9) Uani 1 1 d . . .
H16 H 0.0902 0.4698 0.1758 0.050 Uiso 1 1 calc R . .
C17 C 0.1294(3) 0.4354(2) 0.2774(2) 0.0473(9) Uani 1 1 d . . .
H17 H 0.0510 0.4152 0.2827 0.057 Uiso 1 1 calc R . .
C18 C 0.2192(3) 0.4312(2) 0.3332(2) 0.0454(9) Uani 1 1 d . . .
H18 H 0.2024 0.4068 0.3758 0.055 Uiso 1 1 calc R . .
C19 C 0.3340(3) 0.4622(2) 0.3277(2) 0.0357(8) Uani 1 1 d . . .
C20 C 0.3539(3) 0.4984(2) 0.2651(2) 0.0301(8) Uani 1 1 d . . .
C21 C 0.4334(3) 0.4531(2) 0.3857(2) 0.0451(9) Uani 1 1 d . . .
H21A H 0.5040 0.4932 0.3854 0.054 Uiso 1 1 calc R . .
H21B H 0.4122 0.4739 0.4478 0.054 Uiso 1 1 calc R . .
C22 C 0.4613(3) 0.3562(2) 0.3541(2) 0.0324(8) Uani 1 1 d . . .
C23 C 0.4278(3) 0.3025(2) 0.3989(2) 0.0349(8) Uani 1 1 d . . .
H23 H 0.3897 0.3285 0.4518 0.042 Uiso 1 1 calc R . .
C24 C 0.4476(3) 0.2121(2) 0.3695(2) 0.0298(8) Uani 1 1 d . . .
C25 C 0.5022(2) 0.1739(2) 0.2919(2) 0.0309(8) Uani 1 1 d . . .
H25 H 0.5156 0.1120 0.2710 0.037 Uiso 1 1 calc R . .
C26 C 0.5377(2) 0.2243(2) 0.2437(2) 0.0306(8) Uani 1 1 d . . .
C27 C 0.5175(3) 0.3157(2) 0.2766(2) 0.0334(8) Uani 1 1 d . . .
C28 C 0.5932(3) 0.1798(2) 0.1573(2) 0.0388(9) Uani 1 1 d . . .
H28A H 0.6608 0.2218 0.1559 0.047 Uiso 1 1 calc R . .
H28B H 0.6227 0.1238 0.1556 0.047 Uiso 1 1 calc R . .
C29 C 0.7073(3) 0.2549(2) -0.0001(2) 0.0404(9) Uani 1 1 d . . .
H29A H 0.6872 0.2259 -0.0654 0.048 Uiso 1 1 calc R . .
H29B H 0.7446 0.2117 0.0181 0.048 Uiso 1 1 calc R . .
C30 C 0.7890(3) 0.3418(3) 0.0254(3) 0.0568(11) Uani 1 1 d . . .
H30A H 0.8568 0.3284 -0.0104 0.068 Uiso 1 1 calc R . .
H30B H 0.7481 0.3851 0.0098 0.068 Uiso 1 1 calc R . .
C31 C 0.8321(3) 0.3860(3) 0.1206(3) 0.0762(14) Uani 1 1 d . . .
H31A H 0.7657 0.4007 0.1568 0.114 Uiso 1 1 calc R . .
H31B H 0.8839 0.4422 0.1320 0.114 Uiso 1 1 calc R . .
H31C H 0.8754 0.3447 0.1364 0.114 Uiso 1 1 calc R . .
C32 C 0.2374(3) -0.0108(2) -0.0389(2) 0.0345(8) Uani 1 1 d . . .
C33 C 0.0359(3) 0.3403(2) -0.1459(2) 0.0324(8) Uani 1 1 d . . .
C34 C 0.5020(3) 0.6261(2) 0.3062(2) 0.0394(9) Uani 1 1 d . . .
H34A H 0.5121 0.6423 0.3711 0.047 Uiso 1 1 calc R . .
H34B H 0.4406 0.6596 0.2946 0.047 Uiso 1 1 calc R . .
C35 C 0.6132(3) 0.6504(3) 0.2750(2) 0.0566(11) Uani 1 1 d . . .
H35A H 0.6339 0.7174 0.3032 0.068 Uiso 1 1 calc R . .
H35B H 0.6020 0.6315 0.2096 0.068 Uiso 1 1 calc R . .
C36 C 0.7123(4) 0.6071(3) 0.2958(3) 0.0847(15) Uani 1 1 d . . .
H36A H 0.7231 0.6246 0.3603 0.127 Uiso 1 1 calc R . .
H36B H 0.7840 0.6276 0.2758 0.127 Uiso 1 1 calc R . .
H36C H 0.6947 0.5406 0.2649 0.127 Uiso 1 1 calc R . .
C37 C 0.4142(3) 0.1561(3) 0.4196(2) 0.0329(8) Uani 1 1 d . . .
N38 N 0.0202(2) 0.13693(18) 0.12500(18) 0.0376(7) Uani 1 1 d . . .
C39 C 0.0310(3) 0.1743(2) 0.0658(2) 0.0349(8) Uani 1 1 d . . .
H39 H -0.0322 0.1623 0.0220 0.042 Uiso 1 1 calc R . .
C40 C 0.1302(3) 0.2293(2) 0.0661(2) 0.0354(8) Uani 1 1 d . . .
H40 H 0.1346 0.2561 0.0243 0.043 Uiso 1 1 calc R . .
C41 C 0.2223(3) 0.2447(2) 0.1280(2) 0.0351(8) Uani 1 1 d . . .
H41 H 0.2920 0.2820 0.1294 0.042 Uiso 1 1 calc R . .
C42 C 0.2126(3) 0.2056(2) 0.1877(2) 0.0390(9) Uani 1 1 d . . .
H42 H 0.2761 0.2152 0.2306 0.047 Uiso 1 1 calc R . .
C43 C 0.1104(3) 0.1521(2) 0.1855(2) 0.0405(9) Uani 1 1 d . . .
C44 C 0.0958(4) 0.1069(3) 0.2496(3) 0.0634(12) Uani 1 1 d . . .
H44A H 0.0169 0.1129 0.2710 0.076 Uiso 1 1 calc R . .
H44B H 0.1541 0.1383 0.3020 0.076 Uiso 1 1 calc R . .
C45 C 0.1111(5) 0.0066(4) 0.2060(4) 0.1024(18) Uani 1 1 d . . .
H45A H 0.1892 0.0004 0.1851 0.154 Uiso 1 1 calc R . .
H45B H 0.0519 -0.0251 0.1553 0.154 Uiso 1 1 calc R . .
H45C H 0.1020 -0.0203 0.2496 0.154 Uiso 1 1 calc R . .
N46 N 0.2820(3) 0.10165(18) 0.57658(17) 0.0390(7) Uani 1 1 d . . .
C47 C 0.3493(3) 0.0519(3) 0.6006(2) 0.0512(10) Uani 1 1 d . . .
H47 H 0.4234 0.0436 0.5777 0.061 Uiso 1 1 calc R . .
C48 C 0.3161(4) 0.0112(2) 0.6577(2) 0.0525(10) Uani 1 1 d . . .
H48 H 0.3651 -0.0254 0.6727 0.063 Uiso 1 1 calc R . .
C49 C 0.2102(4) 0.0261(2) 0.6915(2) 0.0477(10) Uani 1 1 d . . .
H49 H 0.1849 0.0003 0.7313 0.057 Uiso 1 1 calc R . .
C50 C 0.1413(3) 0.0779(2) 0.6679(2) 0.0433(9) Uani 1 1 d . . .
H50 H 0.0679 0.0885 0.6915 0.052 Uiso 1 1 calc R . .
C51 C 0.1785(3) 0.1149(2) 0.6097(2) 0.0379(9) Uani 1 1 d . . .
C52 C 0.1048(3) 0.1713(3) 0.5797(2) 0.0550(10) Uani 1 1 d . . .
H52A H 0.0554 0.2023 0.6277 0.066 Uiso 1 1 calc R . .
H52B H 0.1574 0.2190 0.5713 0.066 Uiso 1 1 calc R . .
C53 C 0.0280(5) 0.1188(3) 0.4958(3) 0.0946(17) Uani 1 1 d . . .
H53A H 0.0751 0.0841 0.4486 0.142 Uiso 1 1 calc R . .
H53B H -0.0105 0.1610 0.4779 0.142 Uiso 1 1 calc R . .
H53C H -0.0313 0.0768 0.5055 0.142 Uiso 1 1 calc R . .
N54 N -0.1549(3) 0.2543(2) -0.33403(19) 0.0501(8) Uani 1 1 d . . .
C55 C -0.1277(4) 0.3218(3) -0.3607(3) 0.0698(12) Uani 1 1 d . . .
H55 H -0.0637 0.3670 -0.3290 0.084 Uiso 1 1 calc R . .
C56 C -0.1871(4) 0.3292(3) -0.4307(3) 0.0781(14) Uani 1 1 d . . .
H56 H -0.1651 0.3783 -0.4470 0.094 Uiso 1 1 calc R . .
C57 C -0.2790(4) 0.2640(3) -0.4769(3) 0.0730(13) Uani 1 1 d . . .
H57 H -0.3219 0.2668 -0.5261 0.088 Uiso 1 1 calc R . .
C58 C -0.3082(3) 0.1941(3) -0.4508(3) 0.0606(11) Uani 1 1 d . . .
H58 H -0.3720 0.1484 -0.4818 0.073 Uiso 1 1 calc R . .
C59 C -0.2443(3) 0.1909(3) -0.3793(2) 0.0502(10) Uani 1 1 d . . .
C60 C -0.2717(3) 0.1183(3) -0.3464(3) 0.0613(11) Uani 1 1 d . . .
H60A H -0.1981 0.0968 -0.3346 0.074 Uiso 1 1 calc R . .
H60B H -0.3214 0.0659 -0.3934 0.074 Uiso 1 1 calc R . .
C61 C -0.3334(5) 0.1505(4) -0.2630(3) 0.1067(18) Uani 1 1 d . . .
H61A H -0.4108 0.1645 -0.2762 0.160 Uiso 1 1 calc R . .
H61B H -0.2877 0.2055 -0.2177 0.160 Uiso 1 1 calc R . .
H61C H -0.3420 0.1027 -0.2406 0.160 Uiso 1 1 calc R . .
C77 C -0.1907(10) 0.4698(10) 0.4165(10) 0.079(4) Uani 0.50 1 d PU A -1
H77A H -0.1393 0.4221 0.4009 0.118 Uiso 0.50 1 calc PR A -1
H77B H -0.2416 0.4609 0.3636 0.118 Uiso 0.50 1 calc PR A -1
H77C H -0.2387 0.4667 0.4631 0.118 Uiso 0.50 1 calc PR A -1
C76 C -0.1148(7) 0.5655(6) 0.4516(5) 0.062(2) Uani 0.50 1 d PU A -1
H76A H -0.0815 0.5726 0.3999 0.075 Uiso 0.50 1 calc PR A -1
H76B H -0.1675 0.6127 0.4755 0.075 Uiso 0.50 1 calc PR A -1
C75 C -0.0176(7) 0.5847(6) 0.5211(5) 0.0597(19) Uani 0.50 1 d PU A -1
C71 C 0.1309(11) 0.5289(12) 0.5765(10) 0.077(3) Uani 0.50 1 d PU A -1
H71 H 0.1707 0.4793 0.5738 0.092 Uiso 0.50 1 calc PR A -1
C74 C 0.0154(7) 0.6715(6) 0.5860(5) 0.070(2) Uani 0.50 1 d PU A -1
H74 H -0.0270 0.7199 0.5887 0.084 Uiso 0.50 1 calc PR A -1
C73 C 0.1127(8) 0.6882(8) 0.6486(6) 0.082(2) Uani 0.50 1 d PU A -1
H73 H 0.1366 0.7474 0.6941 0.098 Uiso 0.50 1 calc PR A -1
C72 C 0.1712(8) 0.6163(8) 0.6413(6) 0.079(2) Uani 0.50 1 d PU A -1
H72 H 0.2391 0.6257 0.6803 0.095 Uiso 0.50 1 calc PR A -1
N70 N 0.0369(5) 0.5129(6) 0.5174(5) 0.067(2) Uani 0.50 1 d PU A -1
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C29 113.9(2) . . ?
C2 C1 C6 116.6(3) . . ?
C2 C1 C28 120.9(3) . . ?
C6 C1 C28 122.4(3) . . ?
C3 C2 C1 122.2(3) . . ?
C20 O3 C34 114.0(2) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 C32 119.5(3) . . ?
C4 C3 C32 121.3(3) . . ?
C3 C4 C5 121.3(3) . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 C7 119.6(3) . . ?
C6 C5 C7 122.5(3) . . ?
C5 C6 O1 118.6(2) . . ?
C5 C6 C1 122.9(3) . . ?
O1 C6 C1 118.4(3) . . ?
C8 C7 C5 111.9(2) . . ?
C9 C8 C13 117.6(3) . . ?
C9 C8 C7 121.2(3) . . ?
C13 C8 C7 121.2(3) . . ?
C10 C9 C8 122.1(3) . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 C33 122.8(3) . . ?
C11 C10 C33 118.6(3) . . ?
C12 C11 C10 121.8(3) . . ?
C11 C12 C13 118.2(3) . . ?
C11 C12 C14 121.0(3) . . ?
C13 C12 C14 120.7(3) . . ?
O2 C13 C8 121.0(3) . . ?
O2 C13 C12 117.2(3) . . ?
C8 C13 C12 121.8(3) . . ?
C15 C14 C12 110.9(2) . . ?
C16 C15 C20 117.0(3) . . ?
C16 C15 C14 120.7(3) . . ?
C20 C15 C14 122.2(3) . . ?
C17 C16 C15 121.7(3) . . ?
C16 C17 C18 120.2(3) . . ?
C17 C18 C19 120.7(3) . . ?
C18 C19 C20 117.5(3) . . ?
C18 C19 C21 120.7(3) . . ?
C20 C19 C21 121.8(3) . . ?
C15 C20 C19 122.9(3) . . ?
C15 C20 O3 118.7(3) . . ?
C19 C20 O3 118.3(3) . . ?
C22 C21 C19 112.4(3) . . ?
C23 C22 C27 117.2(3) . . ?
C23 C22 C21 121.1(3) . . ?
C27 C22 C21 121.6(3) . . ?
C22 C23 C24 122.6(3) . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 C37 119.3(3) . . ?
C23 C24 C37 122.0(3) . . ?
C24 C25 C26 121.5(3) . . ?
C25 C26 C27 117.9(3) . . ?
C25 C26 C28 120.3(3) . . ?
C27 C26 C28 121.8(3) . . ?
O4 C27 C22 121.3(3) . . ?
O4 C27 C26 116.5(3) . . ?
C22 C27 C26 122.2(3) . . ?
C1 C28 C26 112.8(2) . . ?
O1 C29 C30 107.2(3) . . ?
C31 C30 C29 114.3(3) . . ?
O5 C32 O6 124.0(3) . . ?
O5 C32 C3 122.3(3) . . ?
O6 C32 C3 113.7(3) . . ?
O8 C33 O7 121.7(3) . . ?
O8 C33 C10 123.6(3) . . ?
O7 C33 C10 114.8(3) . . ?
O3 C34 C35 107.5(3) . . ?
C34 C35 C36 113.3(3) . . ?
O10 C37 O9 123.8(3) . . ?
O10 C37 C24 123.2(3) . . ?
O9 C37 C24 113.0(3) . . ?
C43 N38 C39 118.7(3) . . ?
N38 C39 C40 122.5(3) . . ?
C41 C40 C39 118.6(3) . . ?
C42 C41 C40 119.2(3) . . ?
C41 C42 C43 119.9(3) . . ?
N38 C43 C42 121.1(3) . . ?
N38 C43 C44 117.1(3) . . ?
C42 C43 C44 121.8(3) . . ?
C43 C44 C45 111.7(3) . . ?
C47 N46 C51 118.9(3) . . ?
N46 C47 C48 122.9(3) . . ?
C49 C48 C47 117.4(4) . . ?
C50 C49 C48 120.0(3) . . ?
C49 C50 C51 119.7(3) . . ?
N46 C51 C50 121.1(3) . . ?
N46 C51 C52 116.8(3) . . ?
C50 C51 C52 122.1(3) . . ?
C53 C52 C51 114.7(3) . . ?
C59 N54 C55 117.7(3) . . ?
N54 C55 C56 123.7(4) . . ?
C55 C56 C57 118.3(4) . . ?
C56 C57 C58 118.9(4) . . ?
C57 C58 C59 119.6(4) . . ?
N54 C59 C58 121.7(4) . . ?
N54 C59 C60 115.5(3) . . ?
C58 C59 C60 122.7(4) . . ?
C59 C60 C61 112.6(4) . . ?
C75 C76 C77 117.3(8) . . ?
N70 C75 C74 122.1(8) . . ?
N70 C75 C76 116.6(8) . . ?
C74 C75 C76 121.3(9) . . ?
N70 C71 C72 121.9(15) . . ?
C75 C74 C73 119.7(9) . . ?
C72 C73 C74 117.8(10) . . ?
C73 C72 C71 120.1(11) . . ?
C71 N70 C75 118.3(10) . . ?
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
O1 C6 1.395(3) . ?
O1 C29 1.452(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.405(4) . ?
C1 C28 1.509(4) . ?
O2 C13 1.358(3) . ?
C2 C3 1.385(4) . ?
O3 C20 1.393(3) . ?
O3 C34 1.454(4) . ?
C3 C4 1.389(4) . ?
C3 C32 1.495(4) . ?
O4 C27 1.365(3) . ?
C4 C5 1.389(4) . ?
O5 C32 1.217(4) . ?
C5 C6 1.389(4) . ?
C5 C7 1.518(4) . ?
O6 C32 1.318(4) . ?
O7 C33 1.326(4) . ?
C7 C8 1.514(4) . ?
O8 C33 1.212(4) . ?
C8 C9 1.389(4) . ?
C8 C13 1.401(4) . ?
O9 C37 1.317(4) . ?
C9 C10 1.389(4) . ?
O10 C37 1.211(4) . ?
C10 C11 1.394(4) . ?
C10 C33 1.470(4) . ?
C11 C12 1.379(4) . ?
C12 C13 1.402(4) . ?
C12 C14 1.510(4) . ?
C14 C15 1.507(4) . ?
C15 C16 1.386(4) . ?
C15 C20 1.389(4) . ?
C16 C17 1.367(5) . ?
C17 C18 1.379(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.390(4) . ?
C19 C21 1.516(5) . ?
C21 C22 1.514(5) . ?
C22 C23 1.385(4) . ?
C22 C27 1.400(4) . ?
C23 C24 1.389(4) . ?
C24 C25 1.387(4) . ?
C24 C37 1.485(4) . ?
C25 C26 1.392(4) . ?
C26 C27 1.403(4) . ?
C26 C28 1.516(4) . ?
C29 C30 1.504(5) . ?
C30 C31 1.473(6) . ?
C34 C35 1.478(5) . ?
C35 C36 1.495(6) . ?
N38 C43 1.339(4) . ?
N38 C39 1.339(4) . ?
C39 C40 1.376(4) . ?
C40 C41 1.370(4) . ?
C41 C42 1.368(4) . ?
C42 C43 1.381(4) . ?
C43 C44 1.512(5) . ?
C44 C45 1.519(6) . ?
N46 C47 1.327(4) . ?
N46 C51 1.337(4) . ?
C47 C48 1.392(5) . ?
C48 C49 1.369(5) . ?
C49 C50 1.360(5) . ?
C50 C51 1.381(5) . ?
C51 C52 1.509(5) . ?
C52 C53 1.486(5) . ?
N54 C59 1.332(5) . ?
N54 C55 1.345(5) . ?
C55 C56 1.367(6) . ?
C56 C57 1.368(6) . ?
C57 C58 1.378(6) . ?
C58 C59 1.382(5) . ?
C59 C60 1.492(5) . ?
C60 C61 1.497(6) . ?
C77 C76 1.567(15) . ?
C76 C75 1.481(11) . ?
C75 N70 1.358(11) . ?
C75 C74 1.380(12) . ?
C71 N70 1.355(15) . ?
C71 C72 1.400(19) . ?
C74 C73 1.417(12) . ?
C73 C72 1.370(13) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139175970
