#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052567.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_7052567
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            'C43 H42 N O10'
_chemical_formula_weight         732.78
_chemical_name_common            4.2Pic
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   46.4651(11)
_cell_length_b                   46.4651(11)
_cell_length_c                   12.0334(3)
_cell_measurement_temperature    100(2)
_cell_volume                     22499.5(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II CCD Diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            45185
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9986
_exptl_absorpt_correction_T_min  0.9931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             6966
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.584
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      2.624
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.1118
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3220
_refine_ls_wR_factor_ref         0.3288
_reflns_number_gt                4599
_reflns_number_total             5584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00605J.TXT
_cod_data_source_block           42Pic
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7052567
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.05837(8) 0.14663(8) 0.8501(3) 0.0889(10) Uani 1 1 d . . .
C1 C 0.09227(12) 0.19647(15) 0.9571(4) 0.0867(15) Uani 1 1 d . . .
O2 O 0.08271(9) 0.14630(9) 0.6402(3) 0.0892(10) Uani 1 1 d . . .
H2O H 0.0692 0.1449 0.6892 0.107 Uiso 1 1 calc R . .
C2 C 0.10583(12) 0.23188(16) 0.9633(5) 0.100(2) Uani 1 1 d . . .
H2A H 0.1193 0.2436 1.0252 0.120 Uiso 1 1 calc R . .
O3 O 0.12882(8) 0.12544(8) 0.6722(3) 0.0906(10) Uani 1 1 d DU . .
C3 C 0.10005(15) 0.24921(14) 0.8839(6) 0.0954(16) Uani 1 1 d D . .
O4 O 0.11658(8) 0.14494(9) 0.8755(3) 0.0925(11) Uani 1 1 d . . .
H4O H 0.1229 0.1340 0.8373 0.111 Uiso 1 1 calc R . .
C4 C 0.08212(14) 0.23300(14) 0.7972(5) 0.0940(16) Uani 1 1 d . . .
H4A H 0.0789 0.2454 0.7407 0.113 Uiso 1 1 calc R . .
O5 O 0.13306(16) 0.30094(15) 0.9685(8) 0.154(3) Uani 0.75 1 d PU . .
H5O H 0.1406 0.3216 0.9670 0.185 Uiso 0.38 1 calc PR . .
C5 C 0.06751(12) 0.19886(12) 0.7827(4) 0.0765(13) Uani 1 1 d . . .
O6 O 0.1088(2) 0.30132(14) 0.8134(7) 0.136(2) Uani 0.75 1 d PU . .
H6O H 0.1182 0.3219 0.8237 0.163 Uiso 0.38 1 calc PR . .
C6 C 0.07244(11) 0.18111(11) 0.8638(4) 0.0749(13) Uani 1 1 d . . .
O7 O 0.09288(14) 0.26360(14) 0.3536(5) 0.1451(17) Uani 1 1 d . . .
H7O H 0.0969 0.2771 0.3013 0.174 Uiso 1 1 calc R . .
C7 C 0.04876(14) 0.18272(15) 0.6777(4) 0.0928(15) Uani 1 1 d . . .
H7A H 0.0339 0.1915 0.6593 0.111 Uiso 1 1 calc R . .
H7B H 0.0348 0.1585 0.6896 0.111 Uiso 1 1 calc R . .
O8 O 0.11936(18) 0.24675(14) 0.2423(4) 0.153(2) Uani 1 1 d . . .
C8 C 0.07228(13) 0.18914(14) 0.5814(4) 0.0885(15) Uani 1 1 d . . .
O9 O 0.2487(7) 0.2631(6) 0.494(2) 0.254(13) Uani 0.25 1 d PDU . .
H9O H 0.2672 0.2807 0.4950 0.305 Uiso 0.25 1 calc PR . .
C9 C 0.07753(15) 0.21288(16) 0.5017(5) 0.0973(17) Uani 1 1 d . . .
H9 H 0.0661 0.2250 0.5078 0.117 Uiso 1 1 calc R . .
O10 O 0.2686(5) 0.2583(5) 0.6570(19) 0.203(10) Uani 0.25 1 d PDU . .
C10 C 0.09866(15) 0.21918(14) 0.4152(4) 0.0941(16) Uani 1 1 d . . .
O11 O 0.24664(15) 0.23147(15) 1.1462(5) 0.160(2) Uani 1 1 d U . .
H11O H 0.2599 0.2425 1.1973 0.193 Uiso 1 1 calc R . .
C11 C 0.11519(15) 0.20120(16) 0.4055(4) 0.0996(17) Uani 1 1 d . . .
H11 H 0.1301 0.2056 0.3453 0.120 Uiso 1 1 calc R . .
O12 O 0.20956(15) 0.2318(2) 1.2649(5) 0.191(3) Uani 1 1 d U . .
C12 C 0.11022(15) 0.17696(15) 0.4824(5) 0.0928(16) Uani 1 1 d . . .
C13 C 0.08854(13) 0.17103(13) 0.5699(4) 0.0811(14) Uani 1 1 d . . .
C14 C 0.12901(16) 0.15792(16) 0.4704(4) 0.1006(17) Uani 1 1 d . . .
H14A H 0.1137 0.1341 0.4862 0.121 Uiso 1 1 calc R . .
H14B H 0.1369 0.1598 0.3929 0.121 Uiso 1 1 calc R . .
C15 C 0.15861(12) 0.17109(12) 0.5490(4) 0.0815(13) Uani 1 1 d DU . .
C16 C 0.18708(14) 0.20091(13) 0.5264(4) 0.0897(14) Uani 1 1 d DU . .
H16 H 0.1884 0.2122 0.4592 0.108 Uiso 1 1 calc R . .
C17 C 0.21353(14) 0.21465(13) 0.5988(5) 0.0982(15) Uani 1 1 d DU . .
C18 C 0.21118(14) 0.19849(13) 0.6976(5) 0.0967(15) Uani 1 1 d DU . .
H18 H 0.2291 0.2080 0.7487 0.116 Uiso 1 1 calc R . .
C19 C 0.18307(13) 0.16871(12) 0.7230(4) 0.0859(13) Uani 1 1 d DU . .
C20 C 0.15750(12) 0.15541(12) 0.6475(4) 0.0810(12) Uani 1 1 d DU . .
C21 C 0.18047(15) 0.15225(15) 0.8358(5) 0.1024(17) Uani 1 1 d . . .
H21A H 0.2016 0.1528 0.8517 0.123 Uiso 1 1 calc R . .
H21B H 0.1626 0.1287 0.8325 0.123 Uiso 1 1 calc R . .
C22 C 0.17302(14) 0.16979(14) 0.9301(4) 0.0907(15) Uani 1 1 d . . .
C23 C 0.19730(14) 0.18916(15) 1.0046(5) 0.0972(17) Uani 1 1 d . . .
H23 H 0.2189 0.1921 0.9963 0.117 Uiso 1 1 calc R . .
C24 C 0.19101(15) 0.20462(16) 1.0918(5) 0.1041(19) Uani 1 1 d . . .
C25 C 0.15879(15) 0.20045(17) 1.1030(4) 0.1042(18) Uani 1 1 d . . .
H25 H 0.1543 0.2109 1.1628 0.125 Uiso 1 1 calc R . .
C26 C 0.13430(13) 0.18173(15) 1.0297(4) 0.0944(16) Uani 1 1 d . . .
C27 C 0.14153(12) 0.16568(14) 0.9447(4) 0.0889(16) Uani 1 1 d . . .
C28 C 0.09952(14) 0.17695(19) 1.0407(5) 0.113(2) Uani 1 1 d . . .
H28A H 0.0830 0.1531 1.0319 0.136 Uiso 1 1 calc R . .
H28B H 0.0969 0.1837 1.1164 0.136 Uiso 1 1 calc R . .
C29 C 0.02455(12) 0.12716(13) 0.8904(5) 0.0966(16) Uani 1 1 d . . .
H29A H 0.0107 0.1360 0.8606 0.116 Uiso 1 1 calc R . .
H29B H 0.0241 0.1278 0.9725 0.116 Uiso 1 1 calc R . .
C30 C 0.01165(15) 0.09206(15) 0.8507(6) 0.116(2) Uani 1 1 d . . .
H30A H 0.0144 0.0923 0.7691 0.139 Uiso 1 1 calc R . .
H30B H -0.0124 0.0788 0.8672 0.139 Uiso 1 1 calc R . .
C31 C 0.02907(16) 0.07544(16) 0.9038(8) 0.132(2) Uani 1 1 d . . .
H31A H 0.0529 0.0882 0.8870 0.198 Uiso 1 1 calc R . .
H31B H 0.0198 0.0529 0.8743 0.198 Uiso 1 1 calc R . .
H31C H 0.0258 0.0745 0.9844 0.198 Uiso 1 1 calc R . .
C32 C 0.1159(2) 0.28846(19) 0.8895(9) 0.095(2) Uani 0.75 1 d PDU . .
C33 C 0.10403(18) 0.24449(18) 0.3295(6) 0.1100(19) Uani 1 1 d . . .
C34 C 0.12953(15) 0.09600(13) 0.6364(6) 0.1068(19) Uani 1 1 d . . .
H34A H 0.1486 0.0954 0.6705 0.128 Uiso 1 1 calc R . .
H34B H 0.1318 0.0961 0.5546 0.128 Uiso 1 1 calc R . .
C35 C 0.0975(2) 0.06628(14) 0.6726(7) 0.131(3) Uani 1 1 d . . .
H35A H 0.0950 0.0678 0.7537 0.157 Uiso 1 1 calc R . .
H35B H 0.0989 0.0461 0.6588 0.157 Uiso 1 1 calc R . .
C36 C 0.06666(19) 0.06218(18) 0.6162(9) 0.148(3) Uani 1 1 d . . .
H36A H 0.0631 0.0805 0.6375 0.222 Uiso 1 1 calc R . .
H36B H 0.0474 0.0410 0.6390 0.222 Uiso 1 1 calc R . .
H36C H 0.0694 0.0623 0.5354 0.222 Uiso 1 1 calc R . .
C37 C 0.2450(5) 0.2462(4) 0.588(2) 0.147(6) Uani 0.25 1 d PDU . .
C38 C 0.2159(2) 0.2237(2) 1.1755(7) 0.143(3) Uani 1 1 d U . .
N40 N 0.1445(2) 0.36569(14) 0.8710(7) 0.088(3) Uani 0.50 1 d PGDU A 2
C41 C 0.1593(2) 0.37753(19) 0.9740(6) 0.091(3) Uani 0.50 1 d PGDU A 2
H41 H 0.1609 0.3629 1.0256 0.109 Uiso 0.50 1 calc PR A 2
C42 C 0.1717(2) 0.4107(2) 1.0015(6) 0.088(3) Uani 0.50 1 d PGDU A 2
H42 H 0.1818 0.4188 1.0719 0.106 Uiso 0.50 1 calc PR A 2
C43 C 0.1693(3) 0.43209(13) 0.9261(8) 0.086(3) Uani 0.50 1 d PGDU A 2
H43 H 0.1778 0.4548 0.9449 0.104 Uiso 0.50 1 calc PR A 2
C44 C 0.1545(3) 0.42025(18) 0.8231(7) 0.095(3) Uani 0.50 1 d PGDU A 2
H44 H 0.1529 0.4349 0.7715 0.114 Uiso 0.50 1 calc PR A 2
C45 C 0.14210(17) 0.38706(19) 0.7956(5) 0.092(3) Uani 0.50 1 d PGDU A 2
N47 N 0.15239(15) 0.36308(10) 0.9217(5) 0.074(2) Uani 0.50 1 d PGDU B 1
C48 C 0.14099(16) 0.37514(14) 0.8369(5) 0.066(2) Uani 0.50 1 d PGDU B 1
H48 H 0.1265 0.3604 0.7817 0.079 Uiso 0.50 1 calc PR B 1
C49 C 0.1508(2) 0.40871(15) 0.8330(6) 0.075(2) Uani 0.50 1 d PGDU B 1
H49 H 0.1430 0.4170 0.7751 0.091 Uiso 0.50 1 calc PR B 1
C50 C 0.1720(3) 0.43022(11) 0.9139(7) 0.081(2) Uani 0.50 1 d PGDU B 1
H50 H 0.1787 0.4532 0.9112 0.097 Uiso 0.50 1 calc PR B 1
C51 C 0.1834(2) 0.41816(12) 0.9987(6) 0.086(3) Uani 0.50 1 d PGDU B 1
H51 H 0.1979 0.4329 1.0540 0.103 Uiso 0.50 1 calc PR B 1
C52 C 0.17360(15) 0.38459(12) 1.0026(4) 0.084(2) Uani 0.50 1 d PGDU B 1
C53 C 0.1848(2) 0.3702(2) 1.0891(6) 0.100(3) Uani 0.50 1 d PGDU B 1
H53A H 0.1991 0.3627 1.0560 0.149 Uiso 0.50 1 calc PR B 1
H53B H 0.1654 0.3513 1.1235 0.149 Uiso 0.50 1 calc PR B 1
H53C H 0.1972 0.3871 1.1458 0.149 Uiso 0.50 1 calc PR B 1
C46 C 0.1259(3) 0.3732(4) 0.6841(11) 0.140(5) Uani 0.50 1 d PDU A 2
H46A H 0.1184 0.3878 0.6516 0.210 Uiso 0.50 1 calc PR A 2
H46B H 0.1067 0.3509 0.6944 0.210 Uiso 0.50 1 calc PR A 2
H46C H 0.1419 0.3721 0.6342 0.210 Uiso 0.50 1 calc PR A 2
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
C6 O1 C29 114.4(3) . . ?
C6 C1 C2 115.1(5) . . ?
C6 C1 C28 121.2(5) . . ?
C2 C1 C28 123.6(5) . . ?
C3 C2 C1 122.5(5) . . ?
C20 O3 C34 114.7(3) . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 C32 119.2(7) . . ?
C2 C3 C32 122.3(7) . . ?
C3 C4 C5 124.2(6) . . ?
C6 C5 C4 117.7(5) . . ?
C6 C5 C7 121.9(4) . . ?
C4 C5 C7 120.4(5) . . ?
C5 C6 C1 122.0(4) . . ?
C5 C6 O1 118.7(4) . . ?
C1 C6 O1 119.2(5) . . ?
C5 C7 C8 111.3(4) . . ?
C9 C8 C13 118.7(5) . . ?
C9 C8 C7 120.5(5) . . ?
C13 C8 C7 120.8(5) . . ?
C10 C9 C8 121.4(5) . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 C33 121.2(6) . . ?
C11 C10 C33 119.4(6) . . ?
C12 C11 C10 120.9(5) . . ?
C11 C12 C13 118.6(5) . . ?
C11 C12 C14 119.7(5) . . ?
C13 C12 C14 121.7(5) . . ?
O2 C13 C12 117.7(5) . . ?
O2 C13 C8 121.2(5) . . ?
C12 C13 C8 121.1(5) . . ?
C15 C14 C12 111.8(4) . . ?
C20 C15 C16 117.6(5) . . ?
C20 C15 C14 122.3(5) . . ?
C16 C15 C14 120.0(5) . . ?
C17 C16 C15 121.7(5) . . ?
C16 C17 C18 118.9(5) . . ?
C16 C17 C37 128.1(13) . . ?
C18 C17 C37 113.0(14) . . ?
C17 C18 C19 120.9(6) . . ?
C20 C19 C18 118.4(5) . . ?
C20 C19 C21 121.8(5) . . ?
C18 C19 C21 119.7(5) . . ?
C19 C20 C15 122.4(5) . . ?
C19 C20 O3 119.2(5) . . ?
C15 C20 O3 118.4(5) . . ?
C19 C21 C22 111.9(4) . . ?
C23 C22 C27 118.2(6) . . ?
C23 C22 C21 120.2(5) . . ?
C27 C22 C21 121.5(5) . . ?
C22 C23 C24 121.3(5) . . ?
C23 C24 C25 119.0(5) . . ?
C23 C24 C38 122.2(7) . . ?
C25 C24 C38 118.8(7) . . ?
C26 C25 C24 121.1(6) . . ?
C25 C26 C27 117.9(5) . . ?
C25 C26 C28 121.7(6) . . ?
C27 C26 C28 120.3(5) . . ?
O4 C27 C22 119.1(6) . . ?
O4 C27 C26 118.6(5) . . ?
C22 C27 C26 122.4(5) . . ?
C1 C28 C26 113.3(4) . . ?
O1 C29 C30 106.9(4) . . ?
C29 C30 C31 113.2(6) . . ?
O5 C32 O6 129.7(8) . . ?
O5 C32 C3 113.9(9) . . ?
O6 C32 C3 116.4(8) . . ?
O8 C33 O7 123.6(7) . . ?
O8 C33 C10 120.9(7) . . ?
O7 C33 C10 115.5(6) . . ?
O3 C34 C35 107.5(4) . . ?
C34 C35 C36 115.4(7) . . ?
O10 C37 O9 118(2) . . ?
O10 C37 C17 126(2) . . ?
O9 C37 C17 116(2) . . ?
O12 C38 O11 122.6(7) . . ?
O12 C38 C24 123.9(8) . . ?
O11 C38 C24 113.5(8) . . ?
C41 N40 C45 120.0 . . ?
C42 C41 N40 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 N40 120.0 . . ?
C44 C45 C46 121.6(9) . . ?
N40 C45 C46 118.4(9) . . ?
C48 N47 C52 120.0 . . ?
N47 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C51 C52 N47 120.0 . . ?
C51 C52 C53 122.9 . . ?
N47 C52 C53 117.1 . . ?
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 1.405(6) . ?
O1 C29 1.450(6) . ?
C1 C6 1.400(7) . ?
C1 C2 1.440(8) . ?
C1 C28 1.502(8) . ?
O2 C13 1.341(6) . ?
C2 C3 1.360(9) . ?
O3 C20 1.396(6) . ?
O3 C34 1.450(6) . ?
C3 C4 1.313(8) . ?
C3 C32 1.590(9) . ?
O4 C27 1.360(6) . ?
C4 C5 1.390(7) . ?
O5 C32 1.189(11) . ?
C5 C6 1.369(7) . ?
C5 C7 1.504(7) . ?
O6 C32 1.226(11) . ?
O7 C33 1.265(8) . ?
C7 C8 1.517(8) . ?
O8 C33 1.242(8) . ?
C8 C9 1.388(8) . ?
C8 C13 1.391(7) . ?
O9 C37 1.33(4) . ?
C9 C10 1.359(8) . ?
O10 C37 1.27(3) . ?
C10 C11 1.394(8) . ?
C10 C33 1.489(9) . ?
O11 C38 1.335(10) . ?
C11 C12 1.386(8) . ?
O12 C38 1.222(11) . ?
C12 C13 1.386(8) . ?
C12 C14 1.529(8) . ?
C14 C15 1.523(8) . ?
C15 C20 1.379(7) . ?
C15 C16 1.382(7) . ?
C16 C17 1.376(8) . ?
C17 C18 1.380(8) . ?
C17 C37 1.470(18) . ?
C18 C19 1.381(7) . ?
C19 C20 1.373(7) . ?
C19 C21 1.533(8) . ?
C21 C22 1.534(8) . ?
C22 C23 1.368(8) . ?
C22 C27 1.389(8) . ?
C23 C24 1.383(9) . ?
C24 C25 1.417(9) . ?
C24 C38 1.453(10) . ?
C25 C26 1.356(8) . ?
C26 C27 1.402(8) . ?
C26 C28 1.523(8) . ?
C29 C30 1.506(8) . ?
C30 C31 1.511(10) . ?
C34 C35 1.503(9) . ?
C35 C36 1.507(11) . ?
N40 C41 1.3900 . ?
N40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.516(14) . ?
N47 C48 1.3900 . ?
N47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.4650 . ?
