#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/01/7050111.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_7050111
loop_
_publ_author_name
'Dubes, Alix'
'Udachin, Kostantin A.'
'Shahgaldian, Patrick'
'Lazar, Adina N.'
'Coleman, Anthony W.'
'Ripmeester, John A.'
_publ_section_title
;
 Guest-induced chain folding in amphiphilic calixarene structures
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1141
_journal_paper_doi               10.1039/b503629c
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C55.7 H73.8 N O9.7'
_chemical_formula_weight         912.56
_chemical_name_common
p-hexanoyl-calix(4)arene.Dimethylformamide.Methanol
_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                90.948(2)
_cell_angle_beta                 107.931(2)
_cell_angle_gamma                100.732(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3974(8)
_cell_length_b                   15.6582(12)
_cell_length_c                   16.6568(12)
_cell_measurement_temperature    173(2)
_cell_volume                     2527.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23077
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             985
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         8906
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1011P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                4536
_reflns_number_total             8906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503629c.txt
_cod_data_source_block           ad4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
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_original_formula_sum        'C55.70 H73.80 N O9.70'
_cod_database_code               7050111
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
O1A1 O 0.3237(5) 0.3033(5) 0.2989(4) 0.1178(8) Uani 0.14 1 d PD A 1
N1A1 N 0.4309(5) 0.2759(4) 0.2324(3) 0.0981(5) Uani 0.14 1 d PD A 1
C1A1 C 0.4300(7) 0.2695(6) 0.3128(4) 0.1114(12) Uani 0.14 1 d PD A 1
H1A1 H 0.4869 0.2480 0.3613 0.134 Uiso 0.14 1 calc PR A 1
C2A1 C 0.3349(8) 0.3100(6) 0.1591(4) 0.1123(12) Uani 0.14 1 d PD A 1
H2A1 H 0.2736 0.3391 0.1792 0.168 Uiso 0.14 1 calc PR A 1
H2A2 H 0.2798 0.2614 0.1176 0.168 Uiso 0.14 1 calc PR A 1
H2A3 H 0.3886 0.3518 0.1326 0.168 Uiso 0.14 1 calc PR A 1
C3A1 C 0.5487(6) 0.2499(5) 0.2257(6) 0.0896(9) Uani 0.14 1 d PDU A 1
H3A1 H 0.6299 0.2958 0.2524 0.134 Uiso 0.14 1 calc PR A 1
H3A2 H 0.5393 0.2393 0.1658 0.134 Uiso 0.14 1 calc PR A 1
H3A3 H 0.5596 0.1962 0.2542 0.134 Uiso 0.14 1 calc PR A 1
O1B1 O 0.17429(19) 0.30192(17) 0.20492(14) 0.1178(8) Uani 0.47 1 d PD B 2
N1B1 N 0.3831(2) 0.26318(17) 0.23288(15) 0.0981(5) Uani 0.47 1 d PD B 2
C1B1 C 0.2658(3) 0.2767(2) 0.25001(18) 0.1114(12) Uani 0.47 1 d PD B 2
H1B1 H 0.2600 0.2639 0.3045 0.134 Uiso 0.47 1 calc PR B 2
C2B1 C 0.3954(3) 0.2849(3) 0.15153(15) 0.1123(12) Uani 0.47 1 d PD B 2
H2B1 H 0.3771 0.2312 0.1153 0.168 Uiso 0.47 1 calc PR B 2
H2B2 H 0.4889 0.3173 0.1588 0.168 Uiso 0.47 1 calc PR B 2
H2B3 H 0.3284 0.3208 0.1252 0.168 Uiso 0.47 1 calc PR B 2
C3B1 C 0.5028(3) 0.24327(19) 0.28690(19) 0.0896(9) Uani 0.47 1 d PDU B 2
H3B1 H 0.5309 0.2791 0.3405 0.134 Uiso 0.47 1 calc PR B 2
H3B2 H 0.5762 0.2552 0.2608 0.134 Uiso 0.47 1 calc PR B 2
H3B3 H 0.4859 0.1815 0.2975 0.134 Uiso 0.47 1 calc PR B 2
O1C1 O 0.1903(4) 0.2427(3) 0.2417(3) 0.1178(8) Uani 0.23 1 d PD C 3
N1C1 N 0.3952(4) 0.2518(3) 0.2282(3) 0.0981(5) Uani 0.23 1 d PD C 3
C1C1 C 0.2662(5) 0.2660(4) 0.1954(3) 0.1114(12) Uani 0.23 1 d PD C 3
H1C1 H 0.2349 0.2909 0.1431 0.134 Uiso 0.23 1 calc PR C 3
C2C1 C 0.4941(5) 0.2579(5) 0.1835(3) 0.1123(12) Uani 0.23 1 d PD C 3
H2C1 H 0.4680 0.2934 0.1354 0.168 Uiso 0.23 1 calc PR C 3
H2C2 H 0.4962 0.1994 0.1628 0.168 Uiso 0.23 1 calc PR C 3
H2C3 H 0.5857 0.2852 0.2217 0.168 Uiso 0.23 1 calc PR C 3
C3C1 C 0.4387(6) 0.2264(4) 0.3146(3) 0.0896(9) Uani 0.23 1 d PDU C 3
H3C1 H 0.4268 0.2703 0.3529 0.134 Uiso 0.23 1 calc PR C 3
H3C2 H 0.5361 0.2221 0.3310 0.134 Uiso 0.23 1 calc PR C 3
H3C3 H 0.3826 0.1697 0.3181 0.134 Uiso 0.23 1 calc PR C 3
O1D1 O 0.2608(5) 0.3470(5) 0.2159(4) 0.1178(8) Uani 0.16 1 d PD D 4
N1D1 N 0.4079(5) 0.2662(4) 0.2315(4) 0.0981(5) Uani 0.16 1 d PD D 4
C1D1 C 0.3498(6) 0.3280(5) 0.1933(4) 0.1114(12) Uani 0.16 1 d PD D 4
H1D1 H 0.3777 0.3563 0.1496 0.134 Uiso 0.16 1 calc PR D 4
C3D1 C 0.3336(7) 0.2250(5) 0.2864(4) 0.0896(9) Uani 0.16 1 d PDU D 4
H3D1 H 0.2502 0.2488 0.2790 0.134 Uiso 0.16 1 calc PR D 4
H3D2 H 0.3928 0.2367 0.3455 0.134 Uiso 0.16 1 calc PR D 4
H3D3 H 0.3077 0.1620 0.2718 0.134 Uiso 0.16 1 calc PR D 4
C2D1 C 0.5383(6) 0.2479(7) 0.2401(5) 0.1123(12) Uani 0.16 1 d PD D 4
H2D1 H 0.5497 0.1962 0.2719 0.168 Uiso 0.16 1 calc PR D 4
H2D2 H 0.6099 0.2978 0.2706 0.168 Uiso 0.16 1 calc PR D 4
H2D3 H 0.5463 0.2369 0.1840 0.168 Uiso 0.16 1 calc PR D 4
O1M O 1.1651(4) 0.3495(3) 0.3489(2) 0.1004(9) Uani 0.18 1 d PD E -1
H1M H 1.2096 0.3704 0.3170 0.151 Uiso 0.18 1 calc PR E -1
C1M C 1.2314(6) 0.3804(4) 0.4259(2) 0.0710(11) Uani 0.18 1 d PD E -1
H1M1 H 1.2555 0.4441 0.4280 0.106 Uiso 0.18 1 calc PR E -1
H1M2 H 1.3158 0.3570 0.4465 0.106 Uiso 0.18 1 calc PR E -1
H1M3 H 1.1731 0.3635 0.4617 0.106 Uiso 0.18 1 calc PR E -1
O2M O 1.1686(8) 0.3031(2) 0.3841(5) 0.1004(9) Uani 0.10 1 d PD F -2
H2M H 1.0963 0.2839 0.3960 0.151 Uiso 0.10 1 calc PR F -2
C2M C 1.1684(11) 0.3817(3) 0.3619(6) 0.0710(11) Uani 0.10 1 d PD F -2
H2M1 H 1.0821 0.3981 0.3623 0.106 Uiso 0.10 1 calc PR F -2
H2M2 H 1.1761 0.3848 0.3048 0.106 Uiso 0.10 1 calc PR F -2
H2M3 H 1.2467 0.4217 0.4017 0.106 Uiso 0.10 1 calc PR F -2
O3M O 1.2665(5) 0.3264(5) 0.3641(3) 0.1004(9) Uani 0.12 1 d PD G -3
H3M H 1.2564 0.3695 0.3350 0.151 Uiso 0.12 1 calc PR G -3
C3M C 1.3587(7) 0.3514(6) 0.4364(3) 0.0710(11) Uani 0.12 1 d PD G -3
H3M1 H 1.4451 0.3344 0.4371 0.106 Uiso 0.12 1 calc PR G -3
H3M2 H 1.3269 0.3240 0.4812 0.106 Uiso 0.12 1 calc PR G -3
H3M3 H 1.3743 0.4150 0.4461 0.106 Uiso 0.12 1 calc PR G -3
O4M O 1.1876(3) 0.29490(18) 0.3971(2) 0.1004(9) Uani 0.30 1 d PD H -4
H4M H 1.2345 0.2569 0.4149 0.151 Uiso 0.30 1 calc PR H -4
C4M C 1.2652(4) 0.37141(19) 0.4188(3) 0.0710(11) Uani 0.30 1 d PD H -4
H4M1 H 1.2462 0.3984 0.4663 0.106 Uiso 0.30 1 calc PR H -4
H4M2 H 1.2462 0.4076 0.3708 0.106 Uiso 0.30 1 calc PR H -4
H4M3 H 1.3623 0.3663 0.4359 0.106 Uiso 0.30 1 calc PR H -4
O7C O 0.45831(14) 0.08349(8) 0.56685(8) 0.0785(3) Uani 0.58 1 d PD I 1
C7C C 0.48955(19) 0.16143(12) 0.55881(11) 0.0622(4) Uani 0.58 1 d PD I 1
C8C C 0.41875(18) 0.22496(12) 0.58859(12) 0.0718(4) Uani 0.58 1 d PD I 1
H8C1 H 0.3881 0.2627 0.5423 0.086 Uiso 0.58 1 calc PR I 1
H8C2 H 0.4878 0.2628 0.6367 0.086 Uiso 0.58 1 calc PR I 1
C9C C 0.29606(17) 0.18699(12) 0.61616(11) 0.0586(4) Uani 0.58 1 d PD I 1
H9C1 H 0.3272 0.1536 0.6660 0.070 Uiso 0.58 1 calc PR I 1
H9C2 H 0.2290 0.1458 0.5700 0.070 Uiso 0.58 1 calc PR I 1
C10C C 0.22397(17) 0.25511(11) 0.63862(10) 0.0560(4) Uani 0.58 1 d PD I 1
H10C H 0.2880 0.2926 0.6887 0.067 Uiso 0.58 1 calc PR I 1
H10D H 0.2013 0.2925 0.5910 0.067 Uiso 0.58 1 calc PR I 1
C11C C 0.09347(17) 0.21640(12) 0.65754(12) 0.0620(4) Uani 0.58 1 d PD I 1
H11C H 0.0236 0.1880 0.6044 0.074 Uiso 0.58 1 calc PR I 1
H11D H 0.1130 0.1705 0.6971 0.074 Uiso 0.58 1 calc PR I 1
C12C C 0.03271(18) 0.28068(12) 0.69534(11) 0.0630(4) Uani 0.58 1 d PD I 1
H12C H 0.0999 0.3081 0.7489 0.076 Uiso 0.58 1 calc PR I 1
H12D H -0.0513 0.2502 0.7057 0.076 Uiso 0.58 1 calc PR I 1
H12E H 0.0100 0.3255 0.6560 0.076 Uiso 0.58 1 calc PR I 1
O7G O 0.4595(2) 0.08901(12) 0.57281(12) 0.0785(3) Uani 0.42 1 d PD I 2
C7G C 0.4907(3) 0.16553(17) 0.56076(16) 0.0622(4) Uani 0.42 1 d PD I 2
C8G C 0.4125(3) 0.23070(18) 0.57988(18) 0.0718(4) Uani 0.42 1 d PD I 2
H8G1 H 0.3861 0.2652 0.5303 0.086 Uiso 0.42 1 calc PR I 2
H8G2 H 0.4746 0.2714 0.6282 0.086 Uiso 0.42 1 calc PR I 2
C9G C 0.2839(2) 0.19076(17) 0.60095(15) 0.0586(4) Uani 0.42 1 d PD I 2
H9G1 H 0.2187 0.1529 0.5514 0.070 Uiso 0.42 1 calc PR I 2
H9G2 H 0.3090 0.1536 0.6486 0.070 Uiso 0.42 1 calc PR I 2
C10G C 0.2127(2) 0.25845(17) 0.62468(15) 0.0560(4) Uani 0.42 1 d PD I 2
H10G H 0.1799 0.2916 0.5749 0.067 Uiso 0.42 1 calc PR I 2
H10H H 0.2812 0.3000 0.6700 0.067 Uiso 0.42 1 calc PR I 2
C11G C 0.0913(3) 0.22166(18) 0.65475(17) 0.0620(4) Uani 0.42 1 d PD I 2
H11G H 0.1222 0.1881 0.7046 0.074 Uiso 0.42 1 calc PR I 2
H11H H 0.0200 0.1817 0.6093 0.074 Uiso 0.42 1 calc PR I 2
C12G C 0.0306(3) 0.29631(17) 0.67836(17) 0.0630(4) Uani 0.42 1 d PD I 2
H12G H 0.0929 0.3273 0.7318 0.076 Uiso 0.42 1 calc PR I 2
H12H H -0.0595 0.2728 0.6849 0.076 Uiso 0.42 1 calc PR I 2
H12I H 0.0194 0.3367 0.6336 0.076 Uiso 0.42 1 calc PR I 2
O7H O 0.4358(7) -0.0630(5) 0.0727(3) 0.0698(3) Uani 0.10 1 d PD J 1
C7H C 0.4663(7) -0.0571(5) 0.1479(4) 0.0540(4) Uani 0.10 1 d PD J 1
C8H C 0.3918(6) -0.1055(5) 0.2039(5) 0.0633(4) Uani 0.10 1 d PD J 1
H8H1 H 0.4553 -0.1087 0.2614 0.076 Uiso 0.10 1 calc PR J 1
H8H2 H 0.3432 -0.1650 0.1789 0.076 Uiso 0.10 1 calc PR J 1
C9H C 0.2903(7) -0.0457(6) 0.2045(4) 0.0752(5) Uani 0.10 1 d PD J 1
H9H1 H 0.3322 0.0149 0.1980 0.090 Uiso 0.10 1 calc PR J 1
H9H2 H 0.2052 -0.0643 0.1558 0.090 Uiso 0.10 1 calc PR J 1
C10H C 0.2531(8) -0.0478(5) 0.2851(5) 0.0908(6) Uani 0.10 1 d PD J 1
H10A H 0.3351 -0.0554 0.3319 0.109 Uiso 0.10 1 calc PR J 1
H10B H 0.1800 -0.1000 0.2798 0.109 Uiso 0.10 1 calc PR J 1
C11H C 0.2034(7) 0.0316(5) 0.3107(5) 0.0957(6) Uani 0.10 1 d PD J 1
H11A H 0.1492 0.0570 0.2604 0.115 Uiso 0.10 1 calc PR J 1
H11B H 0.2818 0.0771 0.3448 0.115 Uiso 0.10 1 calc PR J 1
C12H C 0.1122(9) -0.0085(9) 0.3638(6) 0.1126(6) Uani 0.10 1 d PD J 1
H12A H 0.1217 -0.0691 0.3726 0.135 Uiso 0.10 1 calc PR J 1
H12B H 0.0155 -0.0070 0.3338 0.135 Uiso 0.10 1 calc PR J 1
H12C' H 0.1415 0.0251 0.4188 0.135 Uiso 0.10 1 calc PR J 1
O7D O 0.39103(8) -0.05562(6) 0.07343(5) 0.0698(3) Uani 0.90 1 d PD J 2
C7D C 0.43772(11) -0.04104(7) 0.15074(7) 0.0540(4) Uani 0.90 1 d PD J 2
C8D C 0.35147(11) -0.08244(8) 0.20193(8) 0.0633(4) Uani 0.90 1 d PD J 2
H8D1 H 0.4106 -0.1054 0.2521 0.076 Uiso 0.90 1 calc PR J 2
H8D2 H 0.2813 -0.1321 0.1676 0.076 Uiso 0.90 1 calc PR J 2
C9D C 0.27851(13) -0.01609(9) 0.23124(8) 0.0752(5) Uani 0.90 1 d PD J 2
H9D1 H 0.3487 0.0281 0.2731 0.090 Uiso 0.90 1 calc PR J 2
H9D2 H 0.2334 0.0144 0.1820 0.090 Uiso 0.90 1 calc PR J 2
C10D C 0.17057(13) -0.05844(10) 0.27075(10) 0.0908(6) Uani 0.90 1 d PD J 2
H40A H 0.0987 -0.1014 0.2284 0.109 Uiso 0.90 1 calc PR J 2
H40B H 0.2149 -0.0902 0.3191 0.109 Uiso 0.90 1 calc PR J 2
C11D C 0.10348(14) 0.00738(10) 0.30107(10) 0.0957(6) Uani 0.90 1 d PD J 2
H41A H 0.0755 0.0468 0.2558 0.115 Uiso 0.90 1 calc PR J 2
H41B H 0.0190 -0.0236 0.3119 0.115 Uiso 0.90 1 calc PR J 2
C12D C 0.19630(17) 0.06085(12) 0.38004(10) 0.1126(6) Uani 0.90 1 d PD J 2
H42A H 0.2015 0.0259 0.4288 0.135 Uiso 0.90 1 calc PR J 2
H42B H 0.1593 0.1124 0.3879 0.135 Uiso 0.90 1 calc PR J 2
H42F H 0.2888 0.0792 0.3751 0.135 Uiso 0.90 1 calc PR J 2
O7J O 0.4053(3) 0.55499(18) 0.37152(17) 0.0826(3) Uani 0.28 1 d PD K 3
C7J C 0.4402(4) 0.5390(2) 0.3101(2) 0.0743(4) Uani 0.28 1 d PD K 3
C8J C 0.3243(4) 0.5236(3) 0.2241(3) 0.0777(6) Uani 0.28 1 d PD K 3
H8J1 H 0.3640 0.5200 0.1775 0.093 Uiso 0.28 1 calc PR K 3
H8J2 H 0.2590 0.4681 0.2217 0.093 Uiso 0.28 1 calc PR K 3
C9J C 0.2483(4) 0.6002(3) 0.2144(3) 0.0881(7) Uani 0.28 1 d PD K 3
H9J1 H 0.1766 0.5865 0.2425 0.106 Uiso 0.28 1 calc PR K 3
H9J2 H 0.3155 0.6522 0.2466 0.106 Uiso 0.28 1 calc PR K 3
C10J C 0.1797(4) 0.6260(4) 0.1271(3) 0.1039(10) Uani 0.28 1 d PD K 3
H50A H 0.2066 0.5917 0.0867 0.125 Uiso 0.28 1 calc PR K 3
H50B H 0.2211 0.6879 0.1250 0.125 Uiso 0.28 1 calc PR K 3
C11J C 0.0239(4) 0.6171(3) 0.0929(3) 0.0937(9) Uani 0.28 1 d PD K 3
H51A H -0.0199 0.5544 0.0859 0.112 Uiso 0.28 1 calc PR K 3
H51B H -0.0071 0.6458 0.1350 0.112 Uiso 0.28 1 calc PR K 3
C12J C -0.0254(6) 0.6563(4) 0.0089(3) 0.1352(12) Uani 0.28 1 d PD K 3
H51A' H 0.0302 0.7149 0.0120 0.162 Uiso 0.28 1 calc PR K 3
H51B' H -0.1226 0.6600 -0.0033 0.162 Uiso 0.28 1 calc PR K 3
H51C H -0.0156 0.6195 -0.0361 0.162 Uiso 0.28 1 calc PR K 3
O7B O 0.3701(2) 0.52025(15) 0.36722(14) 0.0826(3) Uani 0.35 1 d PD K 1
C7B C 0.4270(3) 0.5237(2) 0.3115(2) 0.0743(4) Uani 0.35 1 d PD K 1
C8B C 0.3793(3) 0.5674(2) 0.2271(2) 0.0777(6) Uani 0.35 1 d PD K 1
H8B1 H 0.4443 0.6234 0.2311 0.093 Uiso 0.35 1 calc PR K 1
H8B2 H 0.3852 0.5294 0.1808 0.093 Uiso 0.35 1 calc PR K 1
C9B C 0.2354(3) 0.5847(3) 0.2041(2) 0.0881(7) Uani 0.35 1 d PD K 1
H9B1 H 0.1826 0.5389 0.2284 0.106 Uiso 0.35 1 calc PR K 1
H9B2 H 0.2428 0.6405 0.2357 0.106 Uiso 0.35 1 calc PR K 1
C10B C 0.1463(4) 0.5903(3) 0.1165(2) 0.1039(10) Uani 0.35 1 d PD K 1
H60A H 0.0846 0.5326 0.0962 0.125 Uiso 0.35 1 calc PR K 1
H60B H 0.2060 0.6016 0.0801 0.125 Uiso 0.35 1 calc PR K 1
C11B C 0.0581(4) 0.6585(3) 0.1040(2) 0.0937(9) Uani 0.35 1 d PD K 1
H61A H 0.1171 0.7176 0.1138 0.112 Uiso 0.35 1 calc PR K 1
H61B H 0.0051 0.6532 0.1445 0.112 Uiso 0.35 1 calc PR K 1
C12B C -0.0417(5) 0.6438(4) 0.0118(3) 0.1352(12) Uani 0.35 1 d PD K 1
H62A H -0.0061 0.6088 -0.0226 0.162 Uiso 0.35 1 calc PR K 1
H62B H -0.0492 0.7003 -0.0118 0.162 Uiso 0.35 1 calc PR K 1
H62C H -0.1330 0.6130 0.0116 0.162 Uiso 0.35 1 calc PR K 1
O7F O 0.4138(2) 0.55353(15) 0.38086(14) 0.0826(3) Uani 0.37 1 d PD K 2
C7F C 0.4484(3) 0.5450(2) 0.3185(2) 0.0743(4) Uani 0.37 1 d PD K 2
C8F C 0.3625(3) 0.5747(2) 0.2351(2) 0.0777(6) Uani 0.37 1 d PD K 2
H8F1 H 0.3352 0.5264 0.1903 0.093 Uiso 0.37 1 calc PR K 2
H8F2 H 0.4201 0.6242 0.2179 0.093 Uiso 0.37 1 calc PR K 2
C9F C 0.2320(3) 0.6029(2) 0.2423(2) 0.0881(7) Uani 0.37 1 d PD K 2
H9F1 H 0.1695 0.5523 0.2541 0.106 Uiso 0.37 1 calc PR K 2
H9F2 H 0.2577 0.6483 0.2897 0.106 Uiso 0.37 1 calc PR K 2
C10F C 0.1586(4) 0.6386(3) 0.1602(2) 0.1039(10) Uani 0.37 1 d PD K 2
H70A H 0.0864 0.6667 0.1700 0.125 Uiso 0.37 1 calc PR K 2
H70B H 0.2262 0.6847 0.1467 0.125 Uiso 0.37 1 calc PR K 2
C11F C 0.0927(4) 0.5754(2) 0.0846(2) 0.0937(9) Uani 0.37 1 d PD K 2
H71A H 0.0500 0.5198 0.1017 0.112 Uiso 0.37 1 calc PR K 2
H71B H 0.1640 0.5636 0.0604 0.112 Uiso 0.37 1 calc PR K 2
C12F C -0.0163(5) 0.6100(3) 0.0180(3) 0.1352(12) Uani 0.37 1 d PD K 2
H72A H -0.1053 0.5929 0.0280 0.162 Uiso 0.37 1 calc PR K 2
H72B H -0.0234 0.5858 -0.0381 0.162 Uiso 0.37 1 calc PR K 2
H72C H 0.0092 0.6737 0.0211 0.162 Uiso 0.37 1 calc PR K 2
O7A O 0.42630(13) 0.38805(7) -0.08558(7) 0.0895(4) Uani 0.70 1 d PD L 1
C7A C 0.48143(18) 0.32518(10) -0.06831(9) 0.0707(4) Uani 0.70 1 d PD L 1
C8A C 0.42742(18) 0.24414(10) -0.12995(9) 0.0713(5) Uani 0.70 1 d PD L 1
H8A1 H 0.5069 0.2233 -0.1383 0.086 Uiso 0.70 1 calc PR L 1
H8B1' H 0.3722 0.2603 -0.1853 0.086 Uiso 0.70 1 calc PR L 1
C9A C 0.33670(17) 0.16788(12) -0.10067(12) 0.0895(7) Uani 0.70 1 d PD L 1
H9A1 H 0.2972 0.1216 -0.1477 0.107 Uiso 0.70 1 calc PR L 1
H9B1' H 0.3980 0.1432 -0.0528 0.107 Uiso 0.70 1 calc PR L 1
C10A C 0.2248(2) 0.18825(14) -0.07467(14) 0.1081(8) Uani 0.70 1 d PD L 1
H80A H 0.1589 0.2093 -0.1230 0.130 Uiso 0.70 1 calc PR L 1
H80B H 0.2619 0.2357 -0.0287 0.130 Uiso 0.70 1 calc PR L 1
C11A C 0.1487(2) 0.10945(17) -0.04373(16) 0.1431(10) Uani 0.70 1 d PD L 1
H81A H 0.1159 0.0616 -0.0893 0.172 Uiso 0.70 1 calc PR L 1
H81B H 0.2155 0.0897 0.0052 0.172 Uiso 0.70 1 calc PR L 1
C12A C 0.0294(2) 0.1233(2) -0.0181(2) 0.1744(13) Uani 0.70 1 d PD L 1
H82A H 0.0617 0.1470 0.0411 0.209 Uiso 0.70 1 calc PR L 1
H82B H -0.0353 0.0676 -0.0243 0.209 Uiso 0.70 1 calc PR L 1
H82C H -0.0171 0.1644 -0.0542 0.209 Uiso 0.70 1 calc PR L 1
O7E O 0.4114(3) 0.38437(17) -0.06495(17) 0.0895(4) Uani 0.30 1 d PD L 2
C7E C 0.4696(4) 0.3239(2) -0.0589(2) 0.0707(4) Uani 0.30 1 d PD L 2
C8E C 0.3938(4) 0.2399(2) -0.1114(2) 0.0713(5) Uani 0.30 1 d PD L 2
H8E1 H 0.4592 0.2122 -0.1298 0.086 Uiso 0.30 1 calc PR L 2
H8E2 H 0.3225 0.2521 -0.1625 0.086 Uiso 0.30 1 calc PR L 2
C9E C 0.3228(4) 0.1755(3) -0.0572(3) 0.0895(7) Uani 0.30 1 d PD L 2
H9E1 H 0.3861 0.1373 -0.0286 0.107 Uiso 0.30 1 calc PR L 2
H9E2 H 0.3040 0.2097 -0.0130 0.107 Uiso 0.30 1 calc PR L 2
C10E C 0.1944(4) 0.1225(3) -0.1118(3) 0.1081(8) Uani 0.30 1 d PD L 2
H10E H 0.2135 0.0870 -0.1549 0.130 Uiso 0.30 1 calc PR L 2
H10F H 0.1321 0.1607 -0.1415 0.130 Uiso 0.30 1 calc PR L 2
C11E C 0.1264(5) 0.0640(4) -0.0603(3) 0.1431(10) Uani 0.30 1 d PD L 2
H11E H 0.1764 0.0158 -0.0443 0.172 Uiso 0.30 1 calc PR L 2
H11F H 0.0309 0.0381 -0.0957 0.172 Uiso 0.30 1 calc PR L 2
C12E C 0.1217(6) 0.1108(5) 0.0212(4) 0.1744(13) Uani 0.30 1 d PD L 2
H12E' H 0.1661 0.0813 0.0705 0.209 Uiso 0.30 1 calc PR L 2
H12F H 0.0255 0.1092 0.0177 0.209 Uiso 0.30 1 calc PR L 2
H12G' H 0.1707 0.1716 0.0269 0.209 Uiso 0.30 1 calc PR L 2
O1A O 0.94395(8) 0.34500(5) 0.22210(5) 0.0764(3) Uani 1 1 d D . .
H1A H 1.0238(7) 0.3191(6) 0.2238(6) 0.050 Uiso 0.50 1 d PD . .
H77A H 0.9502(9) 0.3666(8) 0.2780(5) 0.050 Uiso 0.50 1 d PD . .
O1B O 0.94135(7) 0.42675(5) 0.36361(4) 0.0672(3) Uani 1 1 d D . .
H1B H 0.9558(11) 0.4218(8) 0.3094(4) 0.050 Uiso 0.50 1 d PD . .
H77B H 0.9329(14) 0.3722(5) 0.3886(5) 0.050 Uiso 0.50 1 d PD . .
O1C O 0.93267(7) 0.27382(5) 0.43404(4) 0.0658(2) Uani 1 1 d D . .
H1C H 0.9529(15) 0.3347(4) 0.4311(8) 0.050 Uiso 0.50 1 d PD . .
H77C H 0.9408(12) 0.2402(5) 0.3869(5) 0.050 Uiso 0.50 1 d PD . .
O1D O 0.94999(7) 0.18549(5) 0.29964(4) 0.0640(2) Uani 1 1 d D . .
H1D H 0.9949(14) 0.1936(8) 0.3595(4) 0.050 Uiso 0.50 1 d PD . .
H77D H 0.9302(13) 0.2406(5) 0.2780(6) 0.050 Uiso 0.50 1 d PD . .
C1A C 0.82901(10) 0.33621(7) 0.15333(6) 0.0569(3) Uani 1 1 d . L .
C2A C 0.76472(10) 0.40847(6) 0.13716(6) 0.0567(3) Uani 1 1 d . . .
C3A C 0.65127(11) 0.40285(6) 0.06597(6) 0.0588(3) Uani 1 1 d . L .
H3A H 0.6072 0.4513 0.0542 0.071 Uiso 1 1 calc R . .
C4A C 0.59973(11) 0.32722(7) 0.01078(6) 0.0583(3) Uani 1 1 d D . .
C5A C 0.66485(10) 0.25584(6) 0.02958(6) 0.0551(3) Uani 1 1 d . L .
H5A H 0.6309 0.2043 -0.0076 0.066 Uiso 1 1 calc R . .
C6A C 0.77762(10) 0.25902(6) 0.10128(6) 0.0534(3) Uani 1 1 d . . .
C13D C 0.83593(10) 0.17657(7) 0.12127(6) 0.0571(3) Uani 1 1 d . L .
H13D H 0.8210 0.1418 0.0679 0.069 Uiso 1 1 calc R . .
H13E H 0.9366 0.1927 0.1506 0.069 Uiso 1 1 calc R . .
C1B C 0.81756(10) 0.45242(6) 0.34859(6) 0.0557(3) Uani 1 1 d . K .
C2B C 0.75826(10) 0.44714(6) 0.41406(6) 0.0556(3) Uani 1 1 d . . .
C3B C 0.63600(11) 0.47507(6) 0.40067(6) 0.0607(3) Uani 1 1 d . K .
H3B H 0.5963 0.4736 0.4451 0.073 Uiso 1 1 calc R . .
C4B C 0.56840(11) 0.50556(7) 0.32374(7) 0.0639(4) Uani 1 1 d D . .
C5B C 0.63001(11) 0.50878(7) 0.25997(7) 0.0646(4) Uani 1 1 d . K .
H5B H 0.5852 0.5295 0.2074 0.078 Uiso 1 1 calc R . .
C6B C 0.75342(11) 0.48302(6) 0.27059(6) 0.0576(3) Uani 1 1 d . . .
C13A C 0.81654(11) 0.48962(7) 0.19857(6) 0.0644(4) Uani 1 1 d . K .
H13A H 0.7939 0.5409 0.1673 0.077 Uiso 1 1 calc R . .
H13B H 0.9182 0.4989 0.2229 0.077 Uiso 1 1 calc R . .
C1C C 0.82017(10) 0.24937(7) 0.46143(6) 0.0536(3) Uani 1 1 d . I .
C2C C 0.76382(10) 0.15996(7) 0.45551(6) 0.0525(3) Uani 1 1 d . . .
C3C C 0.65675(10) 0.13456(7) 0.48811(6) 0.0536(3) Uani 1 1 d . I .
H3C H 0.6188 0.0742 0.4863 0.064 Uiso 1 1 calc R . .
C4C C 0.60266(10) 0.19492(7) 0.52368(6) 0.0568(3) Uani 1 1 d D . .
C5C C 0.65819(10) 0.28374(7) 0.52520(6) 0.0579(3) Uani 1 1 d . I .
H5C H 0.6206 0.3256 0.5479 0.070 Uiso 1 1 calc R . .
C6C C 0.76692(10) 0.31173(7) 0.49422(6) 0.0539(3) Uani 1 1 d . . .
C13B C 0.82370(11) 0.40955(7) 0.49653(6) 0.0621(4) Uani 1 1 d . I .
H13A' H 0.8062 0.4403 0.5433 0.075 Uiso 1 1 calc R . .
H13B' H 0.9248 0.4196 0.5080 0.075 Uiso 1 1 calc R . .
C1D C 0.82511(9) 0.13108(6) 0.26556(6) 0.0499(3) Uani 1 1 d . J .
C2D C 0.76663(9) 0.12190(6) 0.17700(6) 0.0490(3) Uani 1 1 d . . .
C3D C 0.64261(10) 0.06523(6) 0.14214(6) 0.0502(3) Uani 1 1 d . J .
H3D H 0.6030 0.0578 0.0823 0.060 Uiso 1 1 calc R . .
C4D C 0.57273(10) 0.01808(6) 0.19199(6) 0.0517(3) Uani 1 1 d D . .
C5D C 0.63412(10) 0.02961(6) 0.27984(6) 0.0523(3) Uani 1 1 d . J .
H5D H 0.5879 -0.0020 0.3146 0.063 Uiso 1 1 calc R . .
C6D C 0.75884(9) 0.08494(6) 0.31796(6) 0.0489(3) Uani 1 1 d . . .
C13C C 0.81862(10) 0.09355(7) 0.41405(6) 0.0562(3) Uani 1 1 d . J .
H13A'' H 0.9203 0.1110 0.4304 0.067 Uiso 1 1 calc R . .
H13B'' H 0.7964 0.0360 0.4357 0.067 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'
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
C1A1 N1A1 C3A1 108.4(6) . . ?
C1A1 N1A1 C2A1 130.3(7) . . ?
C3A1 N1A1 C2A1 121.2(6) . . ?
O1A1 C1A1 N1A1 92.3(6) . . ?
C3B1 N1B1 C1B1 129.4(3) . . ?
C3B1 N1B1 C2B1 112.6(3) . . ?
C1B1 N1B1 C2B1 117.3(2) . . ?
O1B1 C1B1 N1B1 126.8(3) . . ?
C1C1 N1C1 C2C1 124.8(5) . . ?
C1C1 N1C1 C3C1 118.6(5) . . ?
C2C1 N1C1 C3C1 116.6(4) . . ?
O1C1 C1C1 N1C1 113.3(5) . . ?
C1D1 N1D1 C2D1 130.0(7) . . ?
C1D1 N1D1 C3D1 110.7(6) . . ?
C2D1 N1D1 C3D1 117.8(6) . . ?
O1D1 C1D1 N1D1 116.7(7) . . ?
O7C C7C C4C 120.47(18) . . ?
O7C C7C C8C 120.29(18) . . ?
C4C C7C C8C 119.16(14) . . ?
C7C C8C C9C 116.90(16) . . ?
C8C C9C C10C 113.52(15) . . ?
C11C C10C C9C 113.22(15) . . ?
C12C C11C C10C 114.85(15) . . ?
O7G C7G C4C 120.3(3) . . ?
O7G C7G C8G 120.5(3) . . ?
C4C C7G C8G 119.1(2) . . ?
C7G C8G C9G 114.3(2) . . ?
C10G C9G C8G 112.7(2) . . ?
C9G C10G C11G 114.6(2) . . ?
C10G C11G C12G 109.4(2) . . ?
O7H C7H C4D 116.1(6) . . ?
O7H C7H C8H 128.9(6) . . ?
C4D C7H C8H 113.7(5) . . ?
C7H C8H C9H 99.8(6) . . ?
C10H C9H C8H 112.0(6) . . ?
C9H C10H C11H 117.1(7) . . ?
C10H C11H C12H 102.1(8) . . ?
O7D C7D C4D 121.50(11) . . ?
O7D C7D C8D 117.64(9) . . ?
C4D C7D C8D 120.82(9) . . ?
C7D C8D C9D 111.04(10) . . ?
C10D C9D C8D 113.02(11) . . ?
C11D C10D C9D 112.28(12) . . ?
C12D C11D C10D 112.96(12) . . ?
O7J C7J C4B 118.6(3) . . ?
O7J C7J C8J 115.8(4) . . ?
C4B C7J C8J 121.9(3) . . ?
C9J C8J C7J 108.3(3) . . ?
C10J C9J C8J 119.5(4) . . ?
C9J C10J C11J 120.9(4) . . ?
C12J C11J C10J 113.7(4) . . ?
O7B C7B C4B 124.7(3) . . ?
O7B C7B C8B 124.9(3) . . ?
C4B C7B C8B 109.1(3) . . ?
C9B C8B C7B 115.0(3) . . ?
C10B C9B C8B 124.6(4) . . ?
C9B C10B C11B 116.6(4) . . ?
C10B C11B C12B 107.9(4) . . ?
O7F C7F C4B 119.9(3) . . ?
O7F C7F C8F 118.3(3) . . ?
C4B C7F C8F 121.8(3) . . ?
C7F C8F C9F 112.4(3) . . ?
C10F C9F C8F 109.6(3) . . ?
C11F C10F C9F 117.1(3) . . ?
C10F C11F C12F 111.4(4) . . ?
O7A C7A C4A 121.44(13) . . ?
O7A C7A C8A 118.35(13) . . ?
C4A C7A C8A 120.21(14) . . ?
C7A C8A C9A 114.17(14) . . ?
C10A C9A C8A 117.23(17) . . ?
C9A C10A C11A 112.03(19) . . ?
C12A C11A C10A 116.0(2) . . ?
O7E C7E C4A 119.6(3) . . ?
O7E C7E C8E 118.5(3) . . ?
C4A C7E C8E 120.8(3) . . ?
C7E C8E C9E 109.8(3) . . ?
C10E C9E C8E 110.1(3) . . ?
C9E C10E C11E 109.9(4) . . ?
C10E C11E C12E 113.8(5) . . ?
O1A C1A C6A 121.29(10) . . ?
O1A C1A C2A 117.11(9) . . ?
C6A C1A C2A 121.61(8) . . ?
C3A C2A C1A 118.49(9) . . ?
C3A C2A C13A 120.92(10) . . ?
C1A C2A C13A 120.56(8) . . ?
C2A C3A C4A 121.32(10) . . ?
C3A C4A C5A 118.70(8) . . ?
C3A C4A C7E 117.39(17) . . ?
C5A C4A C7E 123.52(16) . . ?
C3A C4A C7A 119.85(11) . . ?
C5A C4A C7A 121.39(10) . . ?
C7E C4A C7A 8.7(2) . . ?
C6A C5A C4A 121.31(9) . . ?
C5A C6A C1A 118.49(10) . . ?
C5A C6A C13D 118.33(8) . . ?
C1A C6A C13D 123.14(8) . . ?
C2D C13D C6A 110.81(9) . . ?
O1B C1B C6B 120.81(10) . . ?
O1B C1B C2B 117.56(9) . . ?
C6B C1B C2B 121.63(10) . . ?
C3B C2B C1B 118.13(9) . . ?
C3B C2B C13B 120.28(10) . . ?
C1B C2B C13B 121.57(10) . . ?
C2B C3B C4B 122.01(11) . . ?
C5B C4B C3B 118.02(11) . . ?
C5B C4B C7F 122.90(16) . . ?
C3B C4B C7F 118.39(16) . . ?
C5B C4B C7J 119.56(18) . . ?
C3B C4B C7J 122.32(18) . . ?
C7F C4B C7J 6.14(19) . . ?
C5B C4B C7B 123.81(15) . . ?
C3B C4B C7B 117.84(16) . . ?
C7F C4B C7B 13.85(17) . . ?
C7J C4B C7B 9.9(2) . . ?
C6B C5B C4B 122.30(10) . . ?
C5B C6B C1B 117.88(11) . . ?
C5B C6B C13A 119.65(9) . . ?
C1B C6B C13A 122.46(10) . . ?
C2A C13A C6B 112.52(8) . . ?
O1C C1C C6C 120.42(9) . . ?
O1C C1C C2C 117.36(10) . . ?
C6C C1C C2C 122.22(10) . . ?
C3C C2C C1C 117.62(10) . . ?
C3C C2C C13C 121.40(9) . . ?
C1C C2C C13C 120.98(10) . . ?
C2C C3C C4C 121.93(9) . . ?
C3C C4C C5C 118.57(10) . . ?
C3C C4C C7G 120.71(13) . . ?
C5C C4C C7G 120.70(14) . . ?
C3C C4C C7C 118.13(11) . . ?
C5C C4C C7C 123.29(12) . . ?
C7G C4C C7C 2.66(13) . . ?
C6C C5C C4C 121.19(11) . . ?
C5C C6C C1C 118.37(10) . . ?
C5C C6C C13B 119.42(10) . . ?
C1C C6C C13B 122.21(10) . . ?
C2B C13B C6C 111.99(7) . . ?
O1D C1D C6D 120.38(8) . . ?
O1D C1D C2D 118.08(9) . . ?
C6D C1D C2D 121.53(8) . . ?
C3D C2D C1D 118.36(9) . . ?
C3D C2D C13D 120.78(8) . . ?
C1D C2D C13D 120.80(8) . . ?
C2D C3D C4D 122.03(9) . . ?
C3D C4D C5D 117.74(8) . . ?
C3D C4D C7H 115.5(3) . . ?
C5D C4D C7H 124.0(3) . . ?
C3D C4D C7D 119.59(9) . . ?
C5D C4D C7D 122.67(10) . . ?
C7H C4D C7D 17.0(3) . . ?
C6D C5D C4D 122.56(10) . . ?
C5D C6D C1D 117.77(9) . . ?
C5D C6D C13C 119.22(9) . . ?
C1D C6D C13C 123.01(8) . . ?
C6D C13C C2C 112.96(8) . . ?
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
O1A1 C1A1 1.272(9) . ?
N1A1 C1A1 1.348(8) . ?
N1A1 C3A1 1.396(9) . ?
N1A1 C2A1 1.496(9) . ?
O1B1 C1B1 1.155(4) . ?
N1B1 C3B1 1.385(3) . ?
N1B1 C1B1 1.387(4) . ?
N1B1 C2B1 1.440(4) . ?
O1C1 C1C1 1.275(7) . ?
N1C1 C1C1 1.345(6) . ?
N1C1 C2C1 1.435(7) . ?
N1C1 C3C1 1.456(6) . ?
O1D1 C1D1 1.184(9) . ?
N1D1 C1D1 1.307(9) . ?
N1D1 C2D1 1.401(8) . ?
N1D1 C3D1 1.456(9) . ?
O1M C1M 1.290(4) . ?
O2M C2M 1.291(6) . ?
O3M C3M 1.288(5) . ?
O4M C4M 1.290(4) . ?
O7C C7C 1.224(2) . ?
C7C C4C 1.485(2) . ?
C7C C8C 1.503(3) . ?
C8C C9C 1.510(3) . ?
C9C C10C 1.516(3) . ?
C10C C11C 1.507(3) . ?
C11C C12C 1.506(3) . ?
O7G C7G 1.218(3) . ?
C7G C4C 1.484(3) . ?
C7G C8G 1.503(4) . ?
C8G C9G 1.513(4) . ?
C9G C10G 1.511(4) . ?
C10G C11G 1.518(4) . ?
C11G C12G 1.527(4) . ?
O7H C7H 1.192(7) . ?
C7H C4D 1.461(6) . ?
C7H C8H 1.514(10) . ?
C8H C9H 1.538(10) . ?
C9H C10H 1.506(10) . ?
C10H C11H 1.534(11) . ?
C11H C12H 1.546(12) . ?
O7D C7D 1.2288(13) . ?
C7D C4D 1.4835(13) . ?
C7D C8D 1.4914(18) . ?
C8D C9D 1.549(2) . ?
C9D C10D 1.525(2) . ?
C10D C11D 1.507(2) . ?
C11D C12D 1.498(2) . ?
O7J C7J 1.223(5) . ?
C7J C4B 1.477(4) . ?
C7J C8J 1.543(5) . ?
C8J C9J 1.539(6) . ?
C9J C10J 1.508(6) . ?
C10J C11J 1.521(6) . ?
C11J C12J 1.517(7) . ?
O7B C7B 1.241(4) . ?
C7B C4B 1.502(4) . ?
C7B C8B 1.555(5) . ?
C8B C9B 1.504(5) . ?
C9B C10B 1.482(5) . ?
C10B C11B 1.510(6) . ?
C11B C12B 1.551(5) . ?
O7F C7F 1.212(4) . ?
C7F C4B 1.473(4) . ?
C7F C8F 1.535(4) . ?
C8F C9F 1.541(5) . ?
C9F C10F 1.519(5) . ?
C10F C11F 1.486(5) . ?
C11F C12F 1.509(6) . ?
O7A C7A 1.224(2) . ?
C7A C4A 1.4952(17) . ?
C7A C8A 1.522(2) . ?
C8A C9A 1.561(2) . ?
C9A C10A 1.445(3) . ?
C10A C11A 1.524(3) . ?
C11A C12A 1.480(4) . ?
O7E C7E 1.205(5) . ?
C7E C4A 1.478(4) . ?
C7E C8E 1.506(5) . ?
C8E C9E 1.593(6) . ?
C9E C10E 1.454(5) . ?
C10E C11E 1.494(7) . ?
C11E C12E 1.551(8) . ?
O1A C1A 1.3601(11) . ?
O1B C1B 1.3706(13) . ?
O1C C1C 1.3750(13) . ?
O1D C1D 1.3609(10) . ?
C1A C6A 1.3919(13) . ?
C1A C2A 1.4074(15) . ?
C2A C3A 1.3791(13) . ?
C2A C13A 1.5210(14) . ?
C3A C4A 1.3996(13) . ?
C4A C5A 1.4030(15) . ?
C5A C6A 1.3848(12) . ?
C6A C13D 1.5254(15) . ?
C13D C2D 1.5240(15) . ?
C1B C6B 1.4031(14) . ?
C1B C2B 1.4050(16) . ?
C2B C3B 1.3757(16) . ?
C2B C13B 1.5155(14) . ?
C3B C4B 1.3981(14) . ?
C4B C5B 1.3962(17) . ?
C5B C6B 1.3770(16) . ?
C6B C13A 1.5310(17) . ?
C1C C6C 1.3886(16) . ?
C1C C2C 1.4026(14) . ?
C2C C3C 1.3810(15) . ?
C2C C13C 1.5238(16) . ?
C3C C4C 1.3947(16) . ?
C4C C5C 1.3997(14) . ?
C5C C6C 1.3850(16) . ?
C6C C13B 1.5309(15) . ?
C1D C6D 1.4016(15) . ?
C1D C2D 1.4051(13) . ?
C2D C3D 1.3722(12) . ?
C3D C4D 1.3980(15) . ?
C4D C5D 1.3980(13) . ?
C5D C6D 1.3754(12) . ?
C6D C13C 1.5217(13) . ?
