#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200365.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_7200365
loop_
_publ_author_name
'Tian, Jian'
'Dalgarno, Scott J.'
'Thallapally, Praveen K.'
'Atwood, Jerry L.'
_publ_section_title
;
 Increased control over the desolvation of p-tert-butylcalix[5]arene
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              33
_journal_paper_doi               10.1039/b813628a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C33.10 H42 O5'
_chemical_formula_sum            'C66.2 H84 O5'
_chemical_formula_weight         959.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 99.605(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.334(3)
_cell_length_b                   15.584(2)
_cell_length_c                   17.996(2)
_cell_measurement_temperature    173(2)
_cell_volume                     6175.8(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22086
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.7750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2038
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7029
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0899P)²+4.2725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                4442
_reflns_number_total             7029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813628a.txt
_cod_data_source_block           TBC5PXY
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        6175.9(15)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C66.20 H84 O5'
_cod_database_code               7200365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.37857(8) 0.0000 -0.00187(11) 0.0335(5) Uani 1 2 d S . .
H107 H 0.3912 0.0508 -0.0009 0.040 Uiso 0.50 1 calc PR . .
C1 C 0.18963(12) 0.0000 -0.00768(16) 0.0343(7) Uani 1 2 d S . .
C27A C 0.5756(8) 0.2872(13) 0.4464(9) 0.0867(9) Uani 0.20 1 d PD A 2
H27A H 0.5775 0.2884 0.5012 0.130 Uiso 0.20 1 calc PR A 2
H27B H 0.5340 0.2738 0.4220 0.130 Uiso 0.20 1 calc PR A 2
H27C H 0.5873 0.3434 0.4291 0.130 Uiso 0.20 1 calc PR A 2
C28A C 0.6873(6) 0.2290(16) 0.4519(9) 0.0867(9) Uani 0.20 1 d PD A 2
H28A H 0.6943 0.2528 0.5030 0.130 Uiso 0.20 1 calc PR A 2
H28B H 0.7037 0.2683 0.4178 0.130 Uiso 0.20 1 calc PR A 2
H28C H 0.7076 0.1733 0.4519 0.130 Uiso 0.20 1 calc PR A 2
C29A C 0.5996(8) 0.1442(11) 0.4745(7) 0.0867(9) Uani 0.20 1 d PD A 2
H29A H 0.6239 0.0927 0.4694 0.130 Uiso 0.20 1 calc PR A 2
H29B H 0.5565 0.1313 0.4575 0.130 Uiso 0.20 1 calc PR A 2
H29C H 0.6058 0.1621 0.5274 0.130 Uiso 0.20 1 calc PR A 2
O2 O 0.44788(7) 0.16056(11) 0.03274(9) 0.0470(4) Uani 1 1 d . . .
H108 H 0.4851 0.1680 0.0484 0.056 Uiso 0.50 1 calc PR . .
C2 C 0.22225(9) 0.07601(14) -0.00867(11) 0.0332(5) Uani 1 1 d . . .
H2 H 0.2010 0.1289 -0.0102 0.040 Uiso 1 1 calc R . .
O3 O 0.55603(7) 0.09324(11) 0.12266(8) 0.0425(4) Uani 1 1 d . . .
H109 H 0.5597 0.0396 0.1241 0.051 Uiso 0.50 1 calc PR . .
C3 C 0.28487(8) 0.07767(13) -0.00749(10) 0.0299(5) Uani 1 1 d . . .
C4 C 0.31570(11) 0.0000 -0.00536(15) 0.0283(6) Uani 1 2 d S . .
C5 C 0.12036(13) 0.0000 -0.00931(18) 0.0405(8) Uani 1 2 d S . .
C6 C 0.08856(17) 0.0000 -0.0916(2) 0.0846(16) Uani 1 2 d S . .
H6A H 0.1035 0.0482 -0.1183 0.127 Uiso 0.50 1 calc PR . .
H6B H 0.0446 0.0057 -0.0935 0.127 Uiso 0.50 1 calc PR . .
H6C H 0.0972 -0.0540 -0.1156 0.127 Uiso 0.50 1 calc PR . .
C7 C 0.10049(12) 0.0790(2) 0.0297(2) 0.0752(10) Uani 1 1 d . . .
H7A H 0.1078 0.1304 0.0012 0.113 Uiso 1 1 calc R . .
H7B H 0.1237 0.0828 0.0809 0.113 Uiso 1 1 calc R . .
H7C H 0.0571 0.0747 0.0323 0.113 Uiso 1 1 calc R . .
C8 C 0.31837(9) 0.16183(13) -0.00860(11) 0.0319(5) Uani 1 1 d . . .
H8A H 0.2889 0.2067 -0.0293 0.038 Uiso 1 1 calc R . .
H8B H 0.3482 0.1562 -0.0433 0.038 Uiso 1 1 calc R . .
C9 C 0.35160(8) 0.19163(13) 0.06775(11) 0.0295(4) Uani 1 1 d . . .
C10 C 0.31903(9) 0.21984(14) 0.12286(12) 0.0342(5) Uani 1 1 d . . .
H10 H 0.2761 0.2133 0.1142 0.041 Uiso 1 1 calc R . .
C11 C 0.34670(10) 0.25702(14) 0.18969(12) 0.0370(5) Uani 1 1 d . . .
C12 C 0.40959(10) 0.26863(14) 0.19880(11) 0.0360(5) Uani 1 1 d . . .
H12 H 0.4294 0.2974 0.2426 0.043 Uiso 1 1 calc R . .
C13 C 0.44429(9) 0.23996(13) 0.14667(11) 0.0320(5) Uani 1 1 d . . .
C14 C 0.41472(9) 0.19659(14) 0.08317(11) 0.0319(5) Uani 1 1 d . . .
C15 C 0.31018(11) 0.28895(17) 0.24922(13) 0.0477(6) Uani 1 1 d . . .
C16 C 0.24395(14) 0.2566(2) 0.23350(19) 0.0797(10) Uani 1 1 d . . .
H16A H 0.2225 0.2763 0.2736 0.120 Uiso 1 1 calc R . .
H16B H 0.2437 0.1937 0.2319 0.120 Uiso 1 1 calc R . .
H16C H 0.2236 0.2792 0.1850 0.120 Uiso 1 1 calc R . .
C17 C 0.30837(16) 0.3867(2) 0.24758(18) 0.0761(9) Uani 1 1 d . . .
H17A H 0.3499 0.4092 0.2560 0.114 Uiso 1 1 calc R . .
H17B H 0.2869 0.4076 0.2873 0.114 Uiso 1 1 calc R . .
H17C H 0.2871 0.4061 0.1984 0.114 Uiso 1 1 calc R . .
C18 C 0.33903(17) 0.2567(3) 0.32676(16) 0.0945(13) Uani 1 1 d . . .
H18A H 0.3795 0.2819 0.3407 0.142 Uiso 1 1 calc R . .
H18B H 0.3424 0.1940 0.3257 0.142 Uiso 1 1 calc R . .
H18C H 0.3137 0.2733 0.3639 0.142 Uiso 1 1 calc R . .
C19 C 0.51181(9) 0.26038(15) 0.15635(12) 0.0380(5) Uani 1 1 d . . .
H19A H 0.5252 0.2536 0.1069 0.046 Uiso 1 1 calc R . .
H19B H 0.5177 0.3213 0.1713 0.046 Uiso 1 1 calc R . .
C20 C 0.55245(9) 0.20576(15) 0.21375(11) 0.0369(5) Uani 1 1 d . . .
C21 C 0.56936(10) 0.23453(17) 0.28785(12) 0.0436(6) Uani 1 1 d . B .
H21 H 0.5540 0.2880 0.3017 0.052 Uiso 1 1 calc R . .
C22 C 0.60796(10) 0.18794(18) 0.34232(12) 0.0464(6) Uani 1 1 d . . .
C23 C 0.63200(10) 0.11290(17) 0.31845(12) 0.0427(6) Uani 1 1 d . B .
H23 H 0.6601 0.0815 0.3537 0.051 Uiso 1 1 calc R . .
C24 C 0.61702(9) 0.08122(15) 0.24540(11) 0.0360(5) Uani 1 1 d . . .
C25 C 0.57480(9) 0.12688(15) 0.19464(11) 0.0342(5) Uani 1 1 d . B .
C26 C 0.6241(2) 0.2208(4) 0.4234(5) 0.0609(8) Uani 0.80 1 d PD B 1
C27 C 0.56613(19) 0.2341(4) 0.4551(2) 0.0867(9) Uani 0.80 1 d PD B 1
H1 H 0.5447 0.1793 0.4556 0.130 Uiso 0.80 1 calc PR B 1
H3 H 0.5401 0.2753 0.4236 0.130 Uiso 0.80 1 calc PR B 1
H4 H 0.5760 0.2563 0.5066 0.130 Uiso 0.80 1 calc PR B 1
C28 C 0.65834(19) 0.3070(3) 0.4235(2) 0.0867(9) Uani 0.80 1 d PD B 1
H5 H 0.6319 0.3494 0.3941 0.130 Uiso 0.80 1 calc PR B 1
H6 H 0.6950 0.2988 0.4010 0.130 Uiso 0.80 1 calc PR B 1
H7 H 0.6698 0.3274 0.4754 0.130 Uiso 0.80 1 calc PR B 1
C29 C 0.6671(2) 0.1598(3) 0.4728(2) 0.0867(9) Uani 0.80 1 d PD B 1
H8 H 0.6775 0.1838 0.5236 0.130 Uiso 0.80 1 calc PR B 1
H9 H 0.7042 0.1523 0.4511 0.130 Uiso 0.80 1 calc PR B 1
H11 H 0.6473 0.1040 0.4753 0.130 Uiso 0.80 1 calc PR B 1
C30 C 0.64657(13) 0.0000 0.22324(17) 0.0384(7) Uani 1 2 d S . .
H30A H 0.6898 0.0000 0.2472 0.046 Uiso 1 2 calc SR . .
H30B H 0.6451 0.0000 0.1680 0.046 Uiso 1 2 calc SR . .
C31 C 0.1963(3) 0.0000 0.2694(5) 0.156(3) Uani 1 2 d S . .
H31A H 0.1771 -0.0319 0.2248 0.233 Uiso 0.50 1 calc PR . .
H31B H 0.1814 0.0592 0.2664 0.233 Uiso 0.50 1 calc PR . .
H31C H 0.1864 -0.0274 0.3148 0.233 Uiso 0.50 1 calc PR . .
C32 C 0.2650(3) 0.0000 0.2728(4) 0.0971(17) Uani 1 2 d S . .
C33 C 0.3052(3) 0.0000 0.3408(3) 0.0964(17) Uani 1 2 d S . .
H33 H 0.2888 0.0000 0.3862 0.116 Uiso 1 2 calc SR . .
C34 C 0.3673(3) 0.0000 0.3460(3) 0.0958(16) Uani 1 2 d S . .
H34 H 0.3930 0.0000 0.3937 0.115 Uiso 1 2 calc SR . .
C35 C 0.3918(3) 0.0000 0.2791(4) 0.1046(19) Uani 1 2 d S . .
C36 C 0.3507(4) 0.0000 0.2106(3) 0.105(2) Uani 1 2 d S . .
H36 H 0.3659 0.0000 0.1644 0.126 Uiso 1 2 calc SR . .
C37 C 0.2891(4) 0.0000 0.2093(3) 0.107(2) Uani 1 2 d S . .
H37 H 0.2628 0.0000 0.1621 0.128 Uiso 1 2 calc SR . .
C38 C 0.4571(4) 0.0000 0.2811(6) 0.184(4) Uani 1 2 d S . .
H38A H 0.4719 0.0593 0.2831 0.276 Uiso 0.50 1 calc PR . .
H38B H 0.4665 -0.0281 0.2358 0.276 Uiso 0.50 1 calc PR . .
H38C H 0.4768 -0.0311 0.3259 0.276 Uiso 0.50 1 calc PR . .
C100 C 0.4965(10) 0.5000 0.6917(11) 0.150(8) Uiso 0.40 2 d SPD . .
H10A H 0.5185 0.4506 0.7166 0.225 Uiso 0.20 1 calc PR . .
H10B H 0.4536 0.4962 0.6968 0.225 Uiso 0.20 1 calc PR . .
H10C H 0.5139 0.5531 0.7152 0.225 Uiso 0.20 1 calc PR . .
C101 C 0.5095(10) 0.5000 0.3587(12) 0.139(7) Uiso 0.40 2 d SPD . .
H10D H 0.5518 0.5135 0.3549 0.208 Uiso 0.20 1 calc PR . .
H10E H 0.4827 0.5432 0.3311 0.208 Uiso 0.20 1 calc PR . .
H10F H 0.4991 0.4433 0.3368 0.208 Uiso 0.20 1 calc PR . .
C102 C 0.5020(8) 0.5000 0.6095(10) 0.108(5) Uiso 0.40 2 d SPD . .
C103 C 0.4533(8) 0.5000 0.4797(10) 0.104(5) Uiso 0.40 2 d SPD . .
H103 H 0.4157 0.5000 0.4460 0.125 Uiso 0.40 2 calc SPR . .
C104 C 0.4442(8) 0.5000 0.5576(10) 0.128(6) Uiso 0.40 2 d SPD . .
H104 H 0.4055 0.5000 0.5730 0.153 Uiso 0.40 2 calc SPR . .
C105 C 0.5492(8) 0.5000 0.5707(9) 0.110(5) Uiso 0.40 2 d SPD . .
H105 H 0.5866 0.5000 0.6048 0.132 Uiso 0.40 2 calc SPR . .
C106 C 0.5018(8) 0.5000 0.4413(10) 0.126(6) Uiso 0.40 2 d SPD . .
C26A C 0.6196(9) 0.2177(14) 0.4255(18) 0.0609(8) Uani 0.20 1 d PD A 2
C110 C 0.5605(7) 0.5000 0.4932(9) 0.100(5) Uiso 0.40 2 d SPD . .
H110 H 0.5994 0.5000 0.4784 0.120 Uiso 0.40 2 calc SPR . .
H13 H 0.4283 0.1296 0.0027 0.063(18) Uiso 0.50 1 d PR . .
H111 H 0.5293 0.1243 0.0903 0.10(2) Uiso 0.50 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'
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 C2 116.6(2) 6 . ?
C2 C1 C5 121.68(12) 6 . ?
C2 C1 C5 121.68(12) . . ?
C1 C2 C3 122.7(2) . . ?
C4 C3 C2 118.35(19) . . ?
C4 C3 C8 120.79(17) . . ?
C2 C3 C8 120.86(18) . . ?
C3 C4 C3 121.1(2) . 6 ?
C3 C4 O1 119.44(12) . . ?
C3 C4 O1 119.44(12) 6 . ?
C7 C5 C7 108.2(3) . 6 ?
C7 C5 C6 108.8(2) . . ?
C7 C5 C6 108.8(2) 6 . ?
C7 C5 C1 111.12(17) . . ?
C7 C5 C1 111.12(17) 6 . ?
C6 C5 C1 108.7(3) . . ?
C3 C8 C9 114.90(16) . . ?
C14 C9 C10 118.11(18) . . ?
C14 C9 C8 121.47(17) . . ?
C10 C9 C8 120.30(17) . . ?
C11 C10 C9 122.64(19) . . ?
C10 C11 C12 116.74(19) . . ?
C10 C11 C15 122.0(2) . . ?
C12 C11 C15 121.1(2) . . ?
C13 C12 C11 122.88(19) . . ?
C12 C13 C14 117.95(19) . . ?
C12 C13 C19 120.66(18) . . ?
C14 C13 C19 121.28(18) . . ?
O2 C14 C9 118.80(18) . . ?
O2 C14 C13 120.15(17) . . ?
C9 C14 C13 121.00(18) . . ?
C18 C15 C17 110.7(3) . . ?
C18 C15 C11 109.9(2) . . ?
C17 C15 C11 109.0(2) . . ?
C18 C15 C16 107.8(3) . . ?
C17 C15 C16 107.5(2) . . ?
C11 C15 C16 111.8(2) . . ?
C20 C19 C13 115.42(18) . . ?
C25 C20 C21 117.9(2) . . ?
C25 C20 C19 121.73(18) . . ?
C21 C20 C19 120.3(2) . . ?
C22 C21 C20 122.7(2) . . ?
C23 C22 C21 116.6(2) . . ?
C23 C22 C26 122.4(3) . . ?
C21 C22 C26 121.0(3) . . ?
C23 C22 C26A 122.8(7) . . ?
C21 C22 C26A 120.5(7) . . ?
C26 C22 C26A 4.6(8) . . ?
C22 C23 C24 123.2(2) . . ?
C23 C24 C25 117.9(2) . . ?
C23 C24 C30 120.0(2) . . ?
C25 C24 C30 122.1(2) . . ?
C20 C25 C24 121.36(19) . . ?
C20 C25 O3 119.78(18) . . ?
C24 C25 O3 118.8(2) . . ?
C27 C26 C29 111.1(5) . . ?
C27 C26 C22 108.9(4) . . ?
C29 C26 C22 111.8(4) . . ?
C27 C26 C28 109.5(5) . . ?
C29 C26 C28 106.1(5) . . ?
C22 C26 C28 109.2(4) . . ?
C24 C30 C24 113.7(2) . 6 ?
C37 C32 C33 117.2(6) . . ?
C37 C32 C31 120.7(7) . . ?
C33 C32 C31 122.1(6) . . ?
C34 C33 C32 123.7(6) . . ?
C33 C34 C35 118.4(6) . . ?
C34 C35 C36 117.4(6) . . ?
C34 C35 C38 120.7(8) . . ?
C36 C35 C38 121.9(7) . . ?
C37 C36 C35 121.4(6) . . ?
C32 C37 C36 122.0(7) . . ?
C105 C102 C104 110.5(16) . . ?
C105 C102 C100 134.7(16) . . ?
C104 C102 C100 114.8(16) . . ?
C106 C103 C104 137.1(16) . . ?
C103 C104 C102 111.5(16) . . ?
C102 C105 C110 139.9(17) . . ?
C103 C106 C110 111.8(16) . . ?
C103 C106 C101 135.6(17) . . ?
C110 C106 C101 112.6(17) . . ?
C28A C26A C22 109.6(15) . . ?
C28A C26A C27A 119(2) . . ?
C22 C26A C27A 115.6(16) . . ?
C28A C26A C29A 105.9(19) . . ?
C22 C26A C29A 108.1(17) . . ?
C27A C26A C29A 97.1(17) . . ?
C105 C110 C106 109.2(15) . . ?
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 C4 1.395(3) . ?
C1 C2 1.392(3) 6 ?
C1 C2 1.392(3) . ?
C1 C5 1.542(4) . ?
C27A C26A 1.55(2) . ?
C28A C26A 1.52(2) . ?
C29A C26A 1.56(2) . ?
O2 C14 1.383(2) . ?
C2 C3 1.395(3) . ?
O3 C25 1.395(2) . ?
C3 C4 1.390(2) . ?
C3 C8 1.512(3) . ?
C4 C3 1.390(2) 6 ?
C5 C7 1.520(3) . ?
C5 C7 1.520(3) 6 ?
C5 C6 1.532(5) . ?
C8 C9 1.521(3) . ?
C9 C14 1.393(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.399(3) . ?
C11 C15 1.534(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.395(3) . ?
C13 C19 1.523(3) . ?
C15 C18 1.522(4) . ?
C15 C17 1.524(4) . ?
C15 C16 1.544(4) . ?
C19 C20 1.517(3) . ?
C20 C25 1.391(3) . ?
C20 C21 1.398(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.385(4) . ?
C22 C26 1.532(9) . ?
C22 C26A 1.55(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.394(3) . ?
C24 C30 1.512(3) . ?
C26 C27 1.515(6) . ?
C26 C29 1.527(7) . ?
C26 C28 1.545(7) . ?
C30 C24 1.512(3) 6 ?
C31 C32 1.524(9) . ?
C32 C37 1.341(8) . ?
C32 C33 1.393(7) . ?
C33 C34 1.375(8) . ?
C34 C35 1.403(8) . ?
C35 C36 1.407(9) . ?
C35 C38 1.452(9) . ?
C36 C37 1.371(9) . ?
C100 C102 1.504(17) . ?
C101 C106 1.526(17) . ?
C102 C105 1.358(16) . ?
C102 C104 1.462(16) . ?
C103 C106 1.379(16) . ?
C103 C104 1.451(16) . ?
C105 C110 1.459(16) . ?
C106 C110 1.476(16) . ?
