#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:09:43 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180378 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/47/7204716.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_7204716
loop_
_publ_author_name
'Nakamura, A.'
'Sato, T.'
'Kuroda, R.'
_publ_section_title
;
 Novel layered structures of the crystals based on
 C-methylcalix[4]resorcinarene formed at high temperatureElectronic
 supplementary information (ESI) available: Structures of compounds 8,
 9, 10 and 12 (4 figures). See
 http://www.rsc.org/suppdata/ce/b3/b307471d/
;
_journal_issue                   56
_journal_name_full               CrystEngComm
_journal_page_first              318
_journal_paper_doi               10.1039/b307471d
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C55 H52 N2 O8'
_chemical_formula_weight         868.99
_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                109.4280(10)
_cell_angle_beta                 112.9800(10)
_cell_angle_gamma                97.464(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1315(10)
_cell_length_b                   14.2151(11)
_cell_length_c                   14.6358(11)
_cell_measurement_reflns_used    14259
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.59
_cell_volume                     2263.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      116(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14259
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         9980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.257
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                7009
_reflns_number_total             9980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307471d.txt
_cod_data_source_block           nakamura5
_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               7204716
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 0.19460(11) 0.00594(10) -0.07844(10) 0.0211(3) Uani 1 1 d . . .
H1 H 0.1433 0.0370 -0.0598 0.025 Uiso 1 1 calc R . .
C2 C 0.20923(11) 0.01323(10) -0.16502(10) 0.0207(3) Uani 1 1 d . . .
C3 C 0.28688(11) -0.03401(10) -0.19104(10) 0.0213(3) Uani 1 1 d . . .
C4 C 0.34824(11) -0.08383(10) -0.13127(10) 0.0220(3) Uani 1 1 d . . .
H4 H 0.4002 -0.1143 -0.1494 0.026 Uiso 1 1 calc R . .
C5 C 0.33209(11) -0.08806(10) -0.04493(10) 0.0210(3) Uani 1 1 d . . .
C6 C 0.25237(11) -0.04523(10) -0.01809(10) 0.0207(3) Uani 1 1 d . . .
C7 C 0.23287(11) -0.05134(10) 0.07623(10) 0.0212(3) Uani 1 1 d . . .
H7 H 0.2732 -0.0993 0.0987 0.025 Uiso 1 1 calc R . .
C8 C 0.10553(12) -0.09806(11) 0.04095(11) 0.0283(3) Uani 1 1 d . . .
H8A H 0.0967 -0.0989 0.1028 0.042 Uiso 1 1 calc R . .
H8B H 0.0779 -0.1682 -0.0144 0.042 Uiso 1 1 calc R . .
H8C H 0.0616 -0.0566 0.0122 0.042 Uiso 1 1 calc R . .
O9 O 0.30247(9) -0.02706(7) -0.27680(7) 0.0253(2) Uani 1 1 d . . .
O10 O 0.39702(8) -0.13063(7) 0.02057(7) 0.0252(2) Uani 1 1 d . . .
C11 C 0.15253(11) 0.25061(10) -0.10067(10) 0.0204(3) Uani 1 1 d . . .
H11 H 0.0829 0.2160 -0.1077 0.025 Uiso 1 1 calc R . .
C12 C 0.19771(11) 0.35739(10) -0.03657(10) 0.0196(3) Uani 1 1 d . . .
C13 C 0.30251(11) 0.40780(10) -0.02675(10) 0.0212(3) Uani 1 1 d . . .
C14 C 0.35732(11) 0.35250(11) -0.07988(10) 0.0228(3) Uani 1 1 d . . .
H14 H 0.4265 0.3873 -0.0736 0.027 Uiso 1 1 calc R . .
C15 C 0.30968(11) 0.24563(10) -0.14239(10) 0.0217(3) Uani 1 1 d . . .
C16 C 0.20478(11) 0.19209(10) -0.15501(10) 0.0200(3) Uani 1 1 d . . .
C17 C 0.14964(11) 0.07502(10) -0.22533(10) 0.0208(3) Uani 1 1 d . . .
H17 H 0.1634 0.0595 -0.2892 0.025 Uiso 1 1 calc R . .
C18 C 0.01826(11) 0.04000(11) -0.26866(11) 0.0257(3) Uani 1 1 d . . .
H18A H -0.0135 -0.0309 -0.3230 0.039 Uiso 1 1 calc R . .
H18B H -0.0154 0.0844 -0.3007 0.039 Uiso 1 1 calc R . .
H18C H 0.0012 0.0445 -0.2095 0.039 Uiso 1 1 calc R . .
O19 O 0.35629(8) 0.51358(7) 0.03334(8) 0.0269(2) Uani 1 1 d . . .
O20 O 0.37138(9) 0.19765(8) -0.19041(8) 0.0288(2) Uani 1 1 d . . .
C21 C 0.17894(11) 0.36136(10) 0.17621(10) 0.0205(3) Uani 1 1 d . . .
H21 H 0.1368 0.2934 0.1237 0.025 Uiso 1 1 calc R . .
C22 C 0.22639(11) 0.37924(10) 0.28600(10) 0.0202(3) Uani 1 1 d . . .
C23 C 0.29184(11) 0.48056(10) 0.36231(10) 0.0214(3) Uani 1 1 d . . .
C24 C 0.30720(11) 0.56089(10) 0.33129(10) 0.0223(3) Uani 1 1 d . . .
H24 H 0.3514 0.6283 0.3840 0.027 Uiso 1 1 calc R . .
C25 C 0.25655(11) 0.54054(10) 0.22141(11) 0.0211(3) Uani 1 1 d . . .
C26 C 0.19123(11) 0.43945(10) 0.14124(10) 0.0196(3) Uani 1 1 d . . .
C27 C 0.13630(11) 0.41748(10) 0.02037(10) 0.0205(3) Uani 1 1 d . . .
H27 H 0.1481 0.4855 0.0170 0.025 Uiso 1 1 calc R . .
C28 C 0.00504(11) 0.36597(11) -0.03659(11) 0.0253(3) Uani 1 1 d . . .
H28A H -0.0270 0.3557 -0.1116 0.038 Uiso 1 1 calc R . .
H28B H -0.0296 0.4103 -0.0006 0.038 Uiso 1 1 calc R . .
H28C H -0.0106 0.2996 -0.0332 0.038 Uiso 1 1 calc R . .
O29 O 0.34416(9) 0.49755(8) 0.47163(7) 0.0266(2) Uani 1 1 d . . .
O30 O 0.27244(8) 0.61790(7) 0.18781(8) 0.0259(2) Uani 1 1 d . . .
C31 C 0.22718(11) 0.12014(10) 0.20326(10) 0.0205(3) Uani 1 1 d . . .
H31 H 0.1469 0.0976 0.1617 0.025 Uiso 1 1 calc R . .
C32 C 0.28928(11) 0.05414(10) 0.17400(10) 0.0203(3) Uani 1 1 d . . .
C33 C 0.40904(11) 0.08910(10) 0.23846(10) 0.0213(3) Uani 1 1 d . . .
C34 C 0.46372(11) 0.18621(10) 0.32596(10) 0.0230(3) Uani 1 1 d . . .
H34 H 0.5439 0.2088 0.3676 0.028 Uiso 1 1 calc R . .
C35 C 0.39851(11) 0.24948(10) 0.35117(10) 0.0217(3) Uani 1 1 d . . .
C36 C 0.27834(11) 0.21808(10) 0.29123(10) 0.0206(3) Uani 1 1 d . . .
C37 C 0.20998(11) 0.29082(10) 0.32096(11) 0.0225(3) Uani 1 1 d . . .
H37 H 0.2448 0.3231 0.4010 0.027 Uiso 1 1 calc R . .
C38 C 0.08222(12) 0.23676(11) 0.27845(12) 0.0294(3) Uani 1 1 d . . .
H38A H 0.0435 0.2080 0.2000 0.044 Uiso 1 1 calc R . .
H38B H 0.0474 0.2866 0.3069 0.044 Uiso 1 1 calc R . .
H38C H 0.0754 0.1816 0.3017 0.044 Uiso 1 1 calc R . .
O39 O 0.47867(8) 0.02713(8) 0.22286(8) 0.0262(2) Uani 1 1 d . . .
O40 O 0.45923(8) 0.34528(7) 0.43921(7) 0.0273(2) Uani 1 1 d . . .
C41 C 0.67172(14) 0.98704(12) 0.53333(12) 0.0341(4) Uani 1 1 d . . .
C42 C 0.61859(16) 1.01231(12) 0.59998(13) 0.0436(4) Uani 1 1 d . . .
H42 H 0.5709 0.9597 0.6023 0.052 Uiso 1 1 calc R . .
C43 C 0.63689(15) 1.11549(12) 0.66256(12) 0.0395(4) Uani 1 1 d . . .
H43 H 0.6012 1.1308 0.7072 0.047 Uiso 1 1 calc R . .
N44 N 0.70309(11) 1.19447(9) 0.66241(10) 0.0329(3) Uani 1 1 d . . .
C45 C 0.75296(13) 1.17060(12) 0.59718(12) 0.0343(4) Uani 1 1 d . . .
H45 H 0.7991 1.2252 0.5960 0.041 Uiso 1 1 calc R . .
C46 C 0.73999(13) 1.06964(12) 0.53154(12) 0.0344(4) Uani 1 1 d . . .
H46 H 0.7760 1.0569 0.4870 0.041 Uiso 1 1 calc R . .
C47 C 0.65199(15) 0.87929(12) 0.46786(12) 0.0383(4) Uani 1 1 d . . .
C48 C 0.62983(14) 0.78745(12) 0.41537(12) 0.0357(4) Uani 1 1 d . . .
C49 C 0.60721(13) 0.68269(12) 0.35500(12) 0.0327(4) Uani 1 1 d . . .
C50 C 0.58747(13) 0.59139(12) 0.30215(12) 0.0298(3) Uani 1 1 d . . .
C51 C 0.57185(12) 0.48533(11) 0.23490(11) 0.0256(3) Uani 1 1 d . . .
C52 C 0.64494(12) 0.46451(11) 0.18834(11) 0.0276(3) Uani 1 1 d . . .
H52 H 0.7047 0.5185 0.2019 0.033 Uiso 1 1 calc R . .
C53 C 0.62798(12) 0.36315(11) 0.12204(11) 0.0270(3) Uani 1 1 d . . .
H53 H 0.6773 0.3506 0.0909 0.032 Uiso 1 1 calc R . .
N54 N 0.54485(10) 0.28153(9) 0.09959(9) 0.0245(3) Uani 1 1 d . . .
C55 C 0.47453(12) 0.30197(11) 0.14443(11) 0.0264(3) Uani 1 1 d . . .
H55 H 0.4154 0.2463 0.1291 0.032 Uiso 1 1 calc R . .
C56 C 0.48465(12) 0.40100(11) 0.21230(11) 0.0265(3) Uani 1 1 d . . .
H56 H 0.4342 0.4113 0.2424 0.032 Uiso 1 1 calc R . .
C61 C 1.10731(12) 0.65050(12) 0.52431(12) 0.0330(4) Uani 1 1 d . . .
C62 C 1.06960(12) 0.57110(12) 0.42154(12) 0.0329(4) Uani 1 1 d . . .
H62 H 1.0978 0.5138 0.4157 0.039 Uiso 1 1 calc R . .
C63 C 0.99083(12) 0.57487(11) 0.32718(11) 0.0279(3) Uani 1 1 d . . .
C64 C 0.94884(12) 0.66021(11) 0.33726(11) 0.0284(3) Uani 1 1 d . . .
H64 H 0.8964 0.6638 0.2746 0.034 Uiso 1 1 calc R . .
C65 C 0.98324(13) 0.74065(12) 0.43886(12) 0.0305(3) Uani 1 1 d . . .
C66 C 1.06299(13) 0.73455(12) 0.53112(12) 0.0324(4) Uani 1 1 d . . .
H66 H 1.0874 0.7883 0.5995 0.039 Uiso 1 1 calc R . .
C67 C 1.19189(15) 0.64372(15) 0.62547(13) 0.0487(5) Uani 1 1 d . . .
H67A H 1.2021 0.7010 0.6892 0.073 Uiso 1 1 calc R . .
H67B H 1.2651 0.6468 0.6249 0.073 Uiso 1 1 calc R . .
H67C H 1.1624 0.5789 0.6267 0.073 Uiso 1 1 calc R . .
C68 C 0.95221(13) 0.48779(12) 0.21667(12) 0.0374(4) Uani 1 1 d . . .
H68A H 1.0174 0.4847 0.2024 0.056 Uiso 1 1 calc R . .
H68B H 0.8941 0.5006 0.1614 0.056 Uiso 1 1 calc R . .
H68C H 0.9205 0.4225 0.2158 0.056 Uiso 1 1 calc R . .
C69 C 0.93372(15) 0.83097(13) 0.44808(13) 0.0444(4) Uani 1 1 d . . .
H69A H 0.8798 0.8217 0.3765 0.067 Uiso 1 1 calc R . .
H69B H 0.9953 0.8949 0.4819 0.067 Uiso 1 1 calc R . .
H69C H 0.8945 0.8340 0.4918 0.067 Uiso 1 1 calc R . .
H30 H 0.2855(15) 0.6808(15) 0.2449(15) 0.067(6) Uiso 1 1 d . . .
H39 H 0.4448(14) -0.0284(13) 0.1541(14) 0.049(5) Uiso 1 1 d . . .
H19 H 0.3247(14) 0.5405(13) 0.0777(14) 0.047(5) Uiso 1 1 d . . .
H9 H 0.3696(16) -0.0407(14) -0.2709(14) 0.060(6) Uiso 1 1 d . . .
H29 H 0.4001(16) 0.5550(15) 0.5056(15) 0.059(6) Uiso 1 1 d . . .
H20 H 0.3365(15) 0.1275(14) -0.2260(14) 0.052(5) Uiso 1 1 d . . .
H10 H 0.4325(16) -0.1703(15) -0.0154(15) 0.066(6) Uiso 1 1 d . . .
H40 H 0.4146(16) 0.3828(16) 0.4562(16) 0.070(6) Uiso 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'
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
C2 C1 C6 123.65(12) . . ?
C1 C2 C3 116.87(12) . . ?
C1 C2 C17 122.25(11) . . ?
C3 C2 C17 120.78(12) . . ?
O9 C3 C4 121.26(12) . . ?
O9 C3 C2 117.44(12) . . ?
C4 C3 C2 121.27(12) . . ?
C5 C4 C3 119.90(12) . . ?
O10 C5 C4 121.41(11) . . ?
O10 C5 C6 117.54(12) . . ?
C4 C5 C6 121.00(12) . . ?
C1 C6 C5 117.24(12) . . ?
C1 C6 C7 121.60(11) . . ?
C5 C6 C7 121.13(12) . . ?
C32 C7 C8 113.68(11) . . ?
C32 C7 C6 110.49(11) . . ?
C8 C7 C6 112.06(11) . . ?
C12 C11 C16 124.08(13) . . ?
C11 C12 C13 117.02(12) . . ?
C11 C12 C27 121.78(12) . . ?
C13 C12 C27 121.19(11) . . ?
O19 C13 C14 116.16(12) . . ?
O19 C13 C12 123.06(11) . . ?
C14 C13 C12 120.78(12) . . ?
C15 C14 C13 120.33(13) . . ?
O20 C15 C14 115.94(12) . . ?
O20 C15 C16 123.19(12) . . ?
C14 C15 C16 120.87(12) . . ?
C11 C16 C15 116.90(12) . . ?
C11 C16 C17 121.40(12) . . ?
C15 C16 C17 121.70(11) . . ?
C2 C17 C16 110.85(10) . . ?
C2 C17 C18 111.93(11) . . ?
C16 C17 C18 113.18(10) . . ?
C26 C21 C22 123.41(12) . . ?
C23 C22 C21 117.01(13) . . ?
C23 C22 C37 121.31(12) . . ?
C21 C22 C37 121.66(12) . . ?
C24 C23 C22 121.63(12) . . ?
C24 C23 O29 121.25(12) . . ?
C22 C23 O29 117.10(12) . . ?
C23 C24 C25 119.72(12) . . ?
O30 C25 C24 121.16(12) . . ?
O30 C25 C26 117.94(12) . . ?
C24 C25 C26 120.86(13) . . ?
C21 C26 C25 117.36(12) . . ?
C21 C26 C27 122.05(11) . . ?
C25 C26 C27 120.59(12) . . ?
C12 C27 C26 111.41(10) . . ?
C12 C27 C28 113.37(10) . . ?
C26 C27 C28 111.76(11) . . ?
C32 C31 C36 123.68(12) . . ?
C31 C32 C33 117.03(12) . . ?
C31 C32 C7 123.23(12) . . ?
C33 C32 C7 119.74(11) . . ?
O39 C33 C34 116.38(11) . . ?
O39 C33 C32 122.22(11) . . ?
C34 C33 C32 121.30(12) . . ?
C35 C34 C33 119.58(12) . . ?
O40 C35 C34 116.19(12) . . ?
O40 C35 C36 121.99(12) . . ?
C34 C35 C36 121.82(12) . . ?
C35 C36 C31 116.58(12) . . ?
C35 C36 C37 120.09(11) . . ?
C31 C36 C37 123.30(12) . . ?
C36 C37 C38 114.70(11) . . ?
C36 C37 C22 109.62(11) . . ?
C38 C37 C22 111.87(11) . . ?
C42 C41 C46 117.36(14) . . ?
C42 C41 C47 119.50(15) . . ?
C46 C41 C47 123.12(15) . . ?
C43 C42 C41 119.71(16) . . ?
N44 C43 C42 123.23(15) . . ?
C43 N44 C45 117.29(13) . . ?
N44 C45 C46 123.79(15) . . ?
C45 C46 C41 118.61(15) . . ?
C48 C47 C41 175.42(19) . . ?
C47 C48 C49 178.43(19) . . ?
C50 C49 C48 179.84(19) . . ?
C49 C50 C51 174.10(17) . . ?
C52 C51 C56 117.70(13) . . ?
C52 C51 C50 119.36(14) . . ?
C56 C51 C50 122.93(13) . . ?
C53 C52 C51 119.14(14) . . ?
N54 C53 C52 123.87(13) . . ?
C53 N54 C55 116.78(12) . . ?
N54 C55 C56 123.70(14) . . ?
C55 C56 C51 118.79(13) . . ?
C66 C61 C62 118.09(14) . . ?
C66 C61 C67 121.28(14) . . ?
C62 C61 C67 120.61(14) . . ?
C61 C62 C63 121.78(14) . . ?
C64 C63 C62 118.44(13) . . ?
C64 C63 C68 121.03(13) . . ?
C62 C63 C68 120.53(13) . . ?
C63 C64 C65 121.52(14) . . ?
C66 C65 C64 118.31(14) . . ?
C66 C65 C69 121.09(13) . . ?
C64 C65 C69 120.59(13) . . ?
C61 C66 C65 121.85(14) . . ?
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
C1 C2 1.3877(19) . ?
C1 C6 1.3902(18) . ?
C2 C3 1.3953(17) . ?
C2 C17 1.5224(18) . ?
C3 O9 1.3801(16) . ?
C3 C4 1.3879(18) . ?
C4 C5 1.3790(19) . ?
C5 O10 1.3762(15) . ?
C5 C6 1.3958(17) . ?
C6 C7 1.5260(18) . ?
C7 C32 1.5169(17) . ?
C7 C8 1.5209(18) . ?
C11 C12 1.3857(18) . ?
C11 C16 1.3891(17) . ?
C12 C13 1.3960(18) . ?
C12 C27 1.5181(17) . ?
C13 O19 1.3758(16) . ?
C13 C14 1.3849(18) . ?
C14 C15 1.3849(19) . ?
C15 O20 1.3729(15) . ?
C15 C16 1.3951(18) . ?
C16 C17 1.5227(18) . ?
C17 C18 1.5293(18) . ?
C21 C26 1.3843(18) . ?
C21 C22 1.3930(18) . ?
C22 C23 1.3853(18) . ?
C22 C37 1.5270(19) . ?
C23 C24 1.3810(19) . ?
C23 O29 1.3899(15) . ?
C24 C25 1.3849(18) . ?
C25 O30 1.3692(16) . ?
C25 C26 1.3963(18) . ?
C26 C27 1.5247(17) . ?
C27 C28 1.5317(18) . ?
C31 C32 1.3901(17) . ?
C31 C36 1.3916(17) . ?
C32 C33 1.3917(18) . ?
C33 O39 1.3793(15) . ?
C33 C34 1.3819(18) . ?
C34 C35 1.3799(18) . ?
C35 O40 1.3780(15) . ?
C35 C36 1.3909(18) . ?
C36 C37 1.5203(17) . ?
C37 C38 1.5245(18) . ?
C41 C42 1.389(2) . ?
C41 C46 1.396(2) . ?
C41 C47 1.435(2) . ?
C42 C43 1.375(2) . ?
C43 N44 1.329(2) . ?
N44 C45 1.3362(19) . ?
C45 C46 1.379(2) . ?
C47 C48 1.200(2) . ?
C48 C49 1.375(2) . ?
C49 C50 1.199(2) . ?
C50 C51 1.435(2) . ?
C51 C52 1.3869(19) . ?
C51 C56 1.393(2) . ?
C52 C53 1.3729(19) . ?
C53 N54 1.3353(18) . ?
N54 C55 1.3355(17) . ?
C55 C56 1.3800(19) . ?
C61 C66 1.387(2) . ?
C61 C62 1.388(2) . ?
C61 C67 1.508(2) . ?
C62 C63 1.389(2) . ?
C63 C64 1.3841(19) . ?
C63 C68 1.5066(19) . ?
C64 C65 1.3903(19) . ?
C65 C66 1.387(2) . ?
C65 C69 1.503(2) . ?
