#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180335 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/04/7200487.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_7200487
loop_
_publ_author_name
'Pescatori, Luca'
'Arduini, Arturo'
'Pochini, Andrea'
'Secchi, Andrea'
'Massera, Chiara'
'Ugozzoli, Franco'
_publ_section_title
;
 Self-assembly of heteroditopic calix[4]arene capsules through ion-pair
 recognition
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              239
_journal_paper_doi               10.1039/b816490h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C98 H108 Cl N5 O16'
_chemical_formula_weight         1647.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.304(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2410(8)
_cell_length_b                   25.0670(19)
_cell_length_c                   17.9160(14)
_cell_measurement_reflns_used    8623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.0
_cell_volume                     4493.6(6)
_computing_data_collection       SMART
_computing_data_reduction        'SAINT (Brucker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Brucker AXS Smart 1000'
_diffrn_measurement_method       omega-scan
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36563
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.837458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Brucker AXS SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1049
_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)+(0.2450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3235
_refine_ls_wR_factor_ref         0.3624
_reflns_number_gt                3304
_reflns_number_total             6450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816490h.txt
_cod_data_source_block           dcfum
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7200487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.0000 0.5000 0.5000 0.1304(13) Uani 1 2 d S . .
N1A N 0.7734(6) 0.5000(2) 0.3352(3) 0.0772(15) Uani 1 1 d . . .
H1A H 0.8118 0.4947 0.3822 0.093 Uiso 1 1 calc R . .
N2A N 0.9804(5) 0.5199(2) 0.3193(3) 0.0733(15) Uani 1 1 d . . .
H2A H 1.0034 0.5110 0.3666 0.088 Uiso 1 1 calc R . .
O1A O 0.4522(4) 0.29056(16) 0.1885(2) 0.0652(11) Uani 1 1 d . . .
O2A O 0.2251(5) 0.2235(2) 0.2217(3) 0.0987(16) Uani 1 1 d . . .
O3A O 0.8003(5) 0.5225(2) 0.2180(3) 0.0875(14) Uani 1 1 d . . .
O1B O 0.1883(4) 0.28433(15) 0.0854(2) 0.0631(11) Uani 1 1 d . . .
O1C O 0.3683(5) 0.23902(17) -0.0274(2) 0.0786(13) Uani 1 1 d . . .
O2C O 0.5369(7) 0.1431(2) 0.0146(4) 0.1108(18) Uani 1 1 d . . .
O1D O 0.6242(4) 0.23895(15) 0.0928(2) 0.0663(11) Uani 1 1 d . . .
C1A C 0.4984(6) 0.3398(2) 0.2176(3) 0.0545(14) Uani 1 1 d . . .
C2A C 0.4050(5) 0.3776(2) 0.2279(3) 0.0584(15) Uani 1 1 d . . .
C3A C 0.4506(6) 0.4255(2) 0.2578(3) 0.0635(16) Uani 1 1 d . . .
H3A H 0.3889 0.4510 0.2655 0.076 Uiso 1 1 calc R . .
C4A C 0.5868(6) 0.4382(2) 0.2774(3) 0.0610(15) Uani 1 1 d . . .
C5A C 0.6761(6) 0.4005(3) 0.2651(3) 0.0667(16) Uani 1 1 d . . .
H5A H 0.7669 0.4084 0.2780 0.080 Uiso 1 1 calc R . .
C6A C 0.6364(6) 0.3502(2) 0.2339(3) 0.0583(15) Uani 1 1 d . . .
C7A C 0.2564(6) 0.3657(3) 0.2042(3) 0.0664(17) Uani 1 1 d . . .
H7A1 H 0.2404 0.3286 0.2148 0.080 Uiso 1 1 calc R . .
H7A2 H 0.2078 0.3877 0.2337 0.080 Uiso 1 1 calc R . .
C8A C 0.4500(7) 0.2501(3) 0.2444(4) 0.081(2) Uani 1 1 d . . .
H8A1 H 0.4216 0.2654 0.2881 0.097 Uiso 1 1 calc R . .
H8A2 H 0.5389 0.2355 0.2617 0.097 Uiso 1 1 calc R . .
C9A C 0.3581(9) 0.2080(4) 0.2112(6) 0.114(3) Uani 1 1 d . . .
H9A1 H 0.3848 0.1743 0.2365 0.136 Uiso 1 1 calc R . .
H9A2 H 0.3577 0.2041 0.1573 0.136 Uiso 1 1 calc R . .
C10A C 0.6287(7) 0.4927(3) 0.3109(4) 0.085(2) Uani 1 1 d . . .
H10A H 0.5937 0.5197 0.2731 0.102 Uiso 1 1 calc R . .
H10B H 0.5883 0.4985 0.3546 0.102 Uiso 1 1 calc R . .
C11A C 0.8470(7) 0.5148(2) 0.2849(4) 0.0667(16) Uani 1 1 d . . .
C12A C 1.0807(7) 0.5379(2) 0.2847(4) 0.0700(17) Uani 1 1 d . . .
C13A C 1.2046(8) 0.5526(3) 0.3349(5) 0.099(2) Uani 1 1 d . . .
H13A H 1.2148 0.5502 0.3876 0.119 Uiso 1 1 calc R . .
C14A C 1.3099(8) 0.5706(3) 0.3023(8) 0.111(3) Uani 1 1 d . . .
H14A H 1.3909 0.5808 0.3332 0.133 Uiso 1 1 calc R . .
C15A C 1.2916(13) 0.5730(3) 0.2247(9) 0.124(4) Uani 1 1 d . . .
H15A H 1.3613 0.5850 0.2033 0.149 Uiso 1 1 calc R . .
C16A C 1.1785(11) 0.5587(3) 0.1793(6) 0.100(3) Uani 1 1 d . . .
H16A H 1.1706 0.5602 0.1266 0.120 Uiso 1 1 calc R . .
C17A C 1.0737(8) 0.5419(3) 0.2078(4) 0.0801(19) Uani 1 1 d . . .
H17A H 0.9945 0.5329 0.1742 0.096 Uiso 1 1 calc R . .
C1B C 0.1807(5) 0.3373(2) 0.0643(3) 0.0599(15) Uani 1 1 d . . .
C2B C 0.1514(6) 0.3500(2) -0.0136(4) 0.0658(16) Uani 1 1 d . . .
C3B C 0.1371(7) 0.4026(3) -0.0348(4) 0.083(2) Uani 1 1 d . . .
H3B H 0.1146 0.4114 -0.0864 0.100 Uiso 1 1 calc R . .
C4B C 0.1557(7) 0.4429(3) 0.0192(5) 0.084(2) Uani 1 1 d . . .
H4B H 0.1445 0.4784 0.0044 0.100 Uiso 1 1 calc R . .
C5B C 0.1910(7) 0.4292(3) 0.0951(4) 0.0780(19) Uani 1 1 d . . .
H5B H 0.2053 0.4563 0.1314 0.094 Uiso 1 1 calc R . .
C6B C 0.2062(5) 0.3768(2) 0.1196(3) 0.0604(15) Uani 1 1 d . . .
C7B C 0.1417(7) 0.3068(3) -0.0752(4) 0.0776(19) Uani 1 1 d . . .
H7B1 H 0.1363 0.2720 -0.0524 0.093 Uiso 1 1 calc R . .
H7B2 H 0.0609 0.3122 -0.1140 0.093 Uiso 1 1 calc R . .
C8B C 0.0763(7) 0.2639(3) 0.1102(5) 0.090(2) Uani 1 1 d . . .
H8B1 H 0.0055 0.2554 0.0665 0.108 Uiso 1 1 calc R . .
H8B2 H 0.0429 0.2902 0.1411 0.108 Uiso 1 1 calc R . .
C9B C 0.1194(9) 0.2145(4) 0.1563(5) 0.109(3) Uani 1 1 d . . .
H9B1 H 0.0429 0.1998 0.1733 0.131 Uiso 1 1 calc R . .
H9B2 H 0.1486 0.1881 0.1238 0.131 Uiso 1 1 calc R . .
C1C C 0.3728(7) 0.2769(3) -0.0828(4) 0.0739(19) Uani 1 1 d . . .
C2C C 0.4941(7) 0.2840(3) -0.1070(4) 0.0718(18) Uani 1 1 d . . .
C3C C 0.4931(8) 0.3199(3) -0.1667(4) 0.0789(19) Uani 1 1 d . . .
H3C H 0.5704 0.3250 -0.1853 0.095 Uiso 1 1 calc R . .
C4C C 0.3801(9) 0.3477(3) -0.1982(4) 0.085(2) Uani 1 1 d . . .
H4C H 0.3800 0.3696 -0.2401 0.102 Uiso 1 1 calc R . .
C5C C 0.2659(8) 0.3439(3) -0.1692(4) 0.082(2) Uani 1 1 d . . .
H5C H 0.1927 0.3654 -0.1892 0.099 Uiso 1 1 calc R . .
C6C C 0.2589(7) 0.3086(3) -0.1109(4) 0.0701(17) Uani 1 1 d . . .
C7C C 0.6203(7) 0.2575(3) -0.0674(4) 0.0760(19) Uani 1 1 d . . .
H7C1 H 0.6760 0.2508 -0.1039 0.091 Uiso 1 1 calc R . .
H7C2 H 0.5994 0.2235 -0.0470 0.091 Uiso 1 1 calc R . .
C8C C 0.3371(10) 0.1878(3) -0.0583(5) 0.108(3) Uani 1 1 d . . .
H8C1 H 0.3732 0.1831 -0.1038 0.129 Uiso 1 1 calc R . .
H8C2 H 0.2410 0.1830 -0.0722 0.129 Uiso 1 1 calc R . .
C9C C 0.4007(12) 0.1462(4) 0.0043(6) 0.128(3) Uani 1 1 d . . .
H9C1 H 0.3779 0.1560 0.0523 0.154 Uiso 1 1 calc R . .
H9C2 H 0.3625 0.1114 -0.0102 0.154 Uiso 1 1 calc R . .
C1D C 0.6920(6) 0.2835(2) 0.0744(4) 0.0620(16) Uani 1 1 d . . .
C2D C 0.7490(6) 0.3189(2) 0.1323(3) 0.0579(15) Uani 1 1 d . . .
C3D C 0.8186(6) 0.3625(3) 0.1126(4) 0.0714(18) Uani 1 1 d . . .
H3D H 0.8576 0.3867 0.1501 0.086 Uiso 1 1 calc R . .
C4D C 0.8303(7) 0.3701(3) 0.0381(5) 0.080(2) Uani 1 1 d . . .
H4D H 0.8803 0.3985 0.0259 0.096 Uiso 1 1 calc R . .
C5D C 0.7691(7) 0.3364(3) -0.0173(4) 0.079(2) Uani 1 1 d . . .
H5D H 0.7755 0.3431 -0.0674 0.095 Uiso 1 1 calc R . .
C6D C 0.6971(6) 0.2921(3) -0.0026(4) 0.0699(18) Uani 1 1 d . . .
C7D C 0.7351(6) 0.3118(3) 0.2140(3) 0.0645(16) Uani 1 1 d . . .
H7D1 H 0.7064 0.2756 0.2211 0.077 Uiso 1 1 calc R . .
H7D2 H 0.8213 0.3172 0.2481 0.077 Uiso 1 1 calc R . .
C8D C 0.7038(7) 0.1908(3) 0.1014(4) 0.084(2) Uani 1 1 d . . .
H8D1 H 0.7649 0.1903 0.1509 0.101 Uiso 1 1 calc R . .
H8D2 H 0.7556 0.1890 0.0620 0.101 Uiso 1 1 calc R . .
C9D C 0.6114(10) 0.1459(3) 0.0946(6) 0.114(3) Uani 1 1 d . . .
H9D1 H 0.5500 0.1509 0.1284 0.137 Uiso 1 1 calc R . .
H9D2 H 0.6604 0.1130 0.1086 0.137 Uiso 1 1 calc R . .
O1S O 0.6829(18) 0.5446(9) 0.5023(14) 0.357(9) Uiso 1 1 d D . .
H1S H 0.7047 0.5161 0.5239 0.429 Uiso 1 1 calc R . .
C1S C 0.678(2) 0.5823(10) 0.5545(11) 0.305(11) Uiso 1 1 d D . .
H1S1 H 0.7580 0.6041 0.5595 0.366 Uiso 1 1 calc R . .
H1S2 H 0.6824 0.5648 0.6032 0.366 Uiso 1 1 calc R . .
C2S C 0.558(3) 0.6189(10) 0.5396(14) 0.355(14) Uiso 1 1 d D . .
H2S1 H 0.5320 0.6260 0.4858 0.426 Uiso 1 1 calc R . .
H2S2 H 0.5810 0.6518 0.5666 0.426 Uiso 1 1 calc R . .
H2S3 H 0.4859 0.6022 0.5569 0.426 Uiso 1 1 calc R . .
C1P C 0.487(2) 0.3937(4) 0.0236(11) 0.140(7) Uiso 0.50 1 d PD . .
H1P1 H 0.4170 0.3776 -0.0138 0.168 Uiso 0.50 1 calc PR . .
H1P2 H 0.4706 0.3880 0.0737 0.168 Uiso 0.50 1 calc PR . .
H1P3 H 0.5713 0.3779 0.0204 0.168 Uiso 0.50 1 calc PR . .
C2P C 0.4912(10) 0.4490(4) 0.0094(6) 0.129(3) Uiso 1 1 d D . .
C3P C 0.5593(11) 0.4804(4) 0.0684(6) 0.142(4) Uiso 1 1 d D . .
H3P H 0.6012 0.4649 0.1144 0.171 Uiso 1 1 calc R . .
C4P C 0.5649(10) 0.5327(4) 0.0594(6) 0.132(3) Uiso 1 1 d D . .
H4P H 0.6056 0.5552 0.0988 0.158 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
C11A N1A C10A 120.8(6) . . ?
C11A N2A C12A 126.1(6) . . ?
C1A O1A C8A 115.1(5) . . ?
C9B O2A C9A 114.4(7) . . ?
C1B O1B C8B 115.7(4) . . ?
C1C O1C C8C 112.6(5) . . ?
C9C O2C C9D 115.5(8) . . ?
C1D O1D C8D 113.3(4) . . ?
O1A C1A C2A 118.0(5) . . ?
O1A C1A C6A 119.4(5) . . ?
C2A C1A C6A 122.5(5) . . ?
C3A C2A C1A 117.9(5) . . ?
C3A C2A C7A 121.7(5) . . ?
C1A C2A C7A 120.4(5) . . ?
C2A C3A C4A 122.7(5) . . ?
C5A C4A C3A 117.9(6) . . ?
C5A C4A C10A 123.0(6) . . ?
C3A C4A C10A 119.1(6) . . ?
C4A C5A C6A 122.6(6) . . ?
C1A C6A C5A 116.3(5) . . ?
C1A C6A C7D 122.2(5) . . ?
C5A C6A C7D 121.4(5) . . ?
C6B C7A C2A 110.3(5) . . ?
O1A C8A C9A 109.5(6) . . ?
C8A C9A O2A 107.0(7) . . ?
N1A C10A C4A 114.4(6) . . ?
O3A C11A N1A 123.4(6) . . ?
O3A C11A N2A 125.0(6) . . ?
N1A C11A N2A 111.7(6) . . ?
C17A C12A N2A 126.2(6) . . ?
C17A C12A C13A 117.5(7) . . ?
N2A C12A C13A 116.3(7) . . ?
C14A C13A C12A 118.3(9) . . ?
C15A C14A C13A 119.1(9) . . ?
C16A C15A C14A 122.0(9) . . ?
C15A C16A C17A 121.1(10) . . ?
C16A C17A C12A 122.0(8) . . ?
O1B C1B C6B 120.2(5) . . ?
O1B C1B C2B 118.7(5) . . ?
C6B C1B C2B 121.1(5) . . ?
C3B C2B C1B 118.9(6) . . ?
C3B C2B C7B 119.5(6) . . ?
C1B C2B C7B 121.5(6) . . ?
C2B C3B C4B 121.1(7) . . ?
C5B C4B C3B 118.7(6) . . ?
C4B C5B C6B 122.5(7) . . ?
C1B C6B C5B 117.5(6) . . ?
C1B C6B C7A 123.6(5) . . ?
C5B C6B C7A 118.8(6) . . ?
C6C C7B C2B 110.9(5) . . ?
O1B C8B C9B 108.0(6) . . ?
O2A C9B C8B 113.6(7) . . ?
O1C C1C C6C 119.4(6) . . ?
O1C C1C C2C 118.2(7) . . ?
C6C C1C C2C 122.4(6) . . ?
C3C C2C C1C 116.9(7) . . ?
C3C C2C C7C 121.0(6) . . ?
C1C C2C C7C 122.0(6) . . ?
C4C C3C C2C 120.8(7) . . ?
C3C C4C C5C 121.5(7) . . ?
C4C C5C C6C 120.8(7) . . ?
C5C C6C C1C 117.2(6) . . ?
C5C C6C C7B 121.6(7) . . ?
C1C C6C C7B 121.1(6) . . ?
C2C C7C C6D 111.3(5) . . ?
O1C C8C C9C 107.5(7) . . ?
O2C C9C C8C 113.0(7) . . ?
O1D C1D C2D 119.0(5) . . ?
O1D C1D C6D 118.7(6) . . ?
C2D C1D C6D 122.3(6) . . ?
C3D C2D C1D 117.8(6) . . ?
C3D C2D C7D 119.8(6) . . ?
C1D C2D C7D 122.3(5) . . ?
C4D C3D C2D 120.7(7) . . ?
C5D C4D C3D 120.1(6) . . ?
C4D C5D C6D 122.9(7) . . ?
C5D C6D C1D 116.1(7) . . ?
C5D C6D C7C 121.2(6) . . ?
C1D C6D C7C 122.6(6) . . ?
C6A C7D C2D 111.3(5) . . ?
O1D C8D C9D 107.1(6) . . ?
C8D C9D O2C 108.1(7) . . ?
O1S C1S C2S 117.0(12) . . ?
C4P C2P C3P 124.2(9) 3_665 . ?
C4P C2P C1P 118.9(11) 3_665 . ?
C3P C2P C1P 116.9(9) . . ?
C4P C3P C2P 119.9(9) . . ?
C3P C4P C2P 115.8(10) . 3_665 ?
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
N1A C11A 1.345(8) . ?
N1A C10A 1.464(9) . ?
N2A C11A 1.380(8) . ?
N2A C12A 1.383(8) . ?
O1A C1A 1.384(6) . ?
O1A C8A 1.429(7) . ?
O2A C9B 1.434(10) . ?
O2A C9A 1.467(10) . ?
O3A C11A 1.206(7) . ?
O1B C1B 1.378(7) . ?
O1B C8B 1.411(7) . ?
O1C C1C 1.381(7) . ?
O1C C8C 1.408(8) . ?
O2C C9C 1.369(11) . ?
O2C C9D 1.475(11) . ?
O1D C1D 1.391(7) . ?
O1D C8D 1.445(7) . ?
C1A C2A 1.388(8) . ?
C1A C6A 1.404(8) . ?
C2A C3A 1.356(8) . ?
C2A C7A 1.520(8) . ?
C3A C4A 1.400(8) . ?
C4A C5A 1.366(8) . ?
C4A C10A 1.518(9) . ?
C5A C6A 1.404(8) . ?
C6A C7D 1.493(8) . ?
C7A C6B 1.519(8) . ?
C8A C9A 1.453(10) . ?
C12A C17A 1.367(9) . ?
C12A C13A 1.439(10) . ?
C13A C14A 1.405(13) . ?
C14A C15A 1.364(14) . ?
C15A C16A 1.316(14) . ?
C16A C17A 1.350(11) . ?
C1B C6B 1.385(8) . ?
C1B C2B 1.402(8) . ?
C2B C3B 1.371(9) . ?
C2B C7B 1.534(9) . ?
C3B C4B 1.382(10) . ?
C4B C5B 1.374(10) . ?
C5B C6B 1.384(9) . ?
C7B C6C 1.475(9) . ?
C8B C9B 1.503(10) . ?
C1C C6C 1.412(9) . ?
C1C C2C 1.411(9) . ?
C2C C3C 1.398(9) . ?
C2C C7C 1.491(9) . ?
C3C C4C 1.365(10) . ?
C4C C5C 1.380(10) . ?
C5C C6C 1.384(9) . ?
C7C C6D 1.525(9) . ?
C8C C9C 1.567(12) . ?
C1D C2D 1.395(9) . ?
C1D C6D 1.407(9) . ?
C2D C3D 1.390(8) . ?
C2D C7D 1.512(8) . ?
C3D C4D 1.378(9) . ?
C4D C5D 1.352(10) . ?
C5D C6D 1.389(9) . ?
C8D C9D 1.459(11) . ?
O1S C1S 1.336(10) . ?
C1S C2S 1.511(10) . ?
C1P C2P 1.411(9) . ?
C2P C4P 1.327(12) 3_665 ?
C2P C3P 1.381(8) . ?
C3P C4P 1.322(8) . ?
C4P C2P 1.327(12) 3_665 ?
