#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180107 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100522.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_7100522
loop_
_publ_author_name
'J.Rebek Junior'
'Edoardo Menozzi'
_publ_section_title
;
Metal Directed Assembly of Ditopic Containers and
their Complexes with Alkylammonium Salts
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509189f
_journal_year                    2005
_chemical_formula_sum            'C93 H94 N8 O18'
_chemical_formula_weight         1611.76
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.284(2)
_cell_length_b                   26.028(5)
_cell_length_c                   28.804(6)
_cell_measurement_temperature    183(2)
_cell_volume                     8448(3)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      0
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100522
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
O1 O 0.2608(4) 0.08824(18) 1.05426(15) 0.0295(12) Uani 1 1 d . . .
O2 O 0.0602(4) 0.10460(18) 0.99910(15) 0.0311(12) Uani 1 1 d . . .
O3 O 0.0052(4) 0.20390(18) 0.85916(16) 0.0322(13) Uani 1 1 d . . .
O4 O 0.1390(4) 0.2440(2) 0.79060(18) 0.0413(14) Uani 1 1 d . . .
O5 O 0.5495(4) 0.2570(2) 0.75958(17) 0.0404(14) Uani 1 1 d . . .
O6 O 0.7230(4) 0.2397(2) 0.80690(17) 0.0430(14) Uani 1 1 d . . .
O7 O 0.7826(4) 0.19540(18) 0.96717(16) 0.0307(12) Uani 1 1 d . . .
O8 O 0.6536(4) 0.15504(18) 1.03716(15) 0.0308(12) Uani 1 1 d . . .
O9 O 0.3610(5) 0.2551(3) 1.1254(2) 0.077(2) Uani 1 1 d . . .
O10 O -0.0690(5) 0.2384(2) 1.16018(18) 0.0505(16) Uani 1 1 d . . .
O11 O -0.0086(5) 0.3063(2) 0.9986(2) 0.0559(17) Uani 1 1 d . . .
O12 O 0.0377(8) 0.4549(3) 0.8925(3) 0.103(3) Uani 1 1 d . . .
O13 O 0.6518(10) 0.3615(3) 0.9189(3) 0.116(3) Uani 1 1 d . . .
O14 O 0.6134(7) 0.3975(3) 1.0840(2) 0.074(2) Uani 1 1 d . . .
N1 N 0.1749(5) 0.2378(3) 1.1451(2) 0.0433(18) Uani 1 1 d . . .
H1A H 0.1202 0.2440 1.1651 0.052 Uiso 1 1 calc R . .
N2 N -0.0328(6) 0.2555(2) 1.0859(2) 0.0428(18) Uani 1 1 d . . .
H2A H -0.0487 0.2761 1.0621 0.051 Uiso 1 1 calc R . .
N3 N 0.0361(6) 0.3652(3) 0.9438(3) 0.056(2) Uani 1 1 d . . .
H3A H 0.0405 0.3986 0.9390 0.067 Uiso 1 1 calc R . .
N4 N 0.1863(8) 0.4026(3) 0.8723(3) 0.083(3) Uani 1 1 d . . .
H4A H 0.2616 0.4024 0.8657 0.100 Uiso 1 1 calc R . .
N5 N 1.0935(7) 0.4977(3) 0.6745(3) 0.065(2) Uani 1 1 d . . .
N6 N 0.6390(6) 0.3661(3) 0.9972(3) 0.060(2) Uani 1 1 d . . .
H6A H 0.6272 0.3875 1.0201 0.072 Uiso 1 1 calc R . .
N7 N 0.5083(6) 0.3236(3) 1.0730(2) 0.051(2) Uani 1 1 d . . .
H7A H 0.4406 0.3092 1.0795 0.061 Uiso 1 1 calc R . .
C1 C 0.5656(6) 0.0989(3) 0.9776(2) 0.0281(18) Uani 1 1 d . . .
C2 C 0.5557(6) 0.1269(3) 1.0188(2) 0.0256(17) Uani 1 1 d . . .
C3 C 0.4542(6) 0.1229(3) 1.0441(2) 0.0265(18) Uani 1 1 d . . .
H3B H 0.4512 0.1394 1.0735 0.032 Uiso 1 1 calc R . .
C4 C 0.3594(5) 0.0954(2) 1.0268(2) 0.0222(17) Uani 1 1 d . . .
C5 C 0.3599(6) 0.0700(3) 0.9838(2) 0.0259(17) Uani 1 1 d . . .
C6 C 0.4648(6) 0.0726(3) 0.9609(2) 0.0301(18) Uani 1 1 d . . .
H6B H 0.4680 0.0555 0.9319 0.036 Uiso 1 1 calc R . .
C7 C 0.2469(6) 0.0453(3) 0.9633(2) 0.0276(18) Uani 1 1 d . . .
H7B H 0.1972 0.0362 0.9899 0.033 Uiso 1 1 calc R . .
C8 C 0.2693(6) -0.0048(3) 0.9367(2) 0.0319(19) Uani 1 1 d . . .
H8A H 0.3263 -0.0263 0.9554 0.038 Uiso 1 1 calc R . .
H8B H 0.3054 0.0036 0.9071 0.038 Uiso 1 1 calc R . .
C9 C 0.1544(7) -0.0353(3) 0.9265(3) 0.049(2) Uani 1 1 d . . .
H9A H 0.1737 -0.0689 0.9134 0.059 Uiso 1 1 calc R . .
H9B H 0.1025 -0.0163 0.9043 0.059 Uiso 1 1 calc R . .
H9C H 0.1138 -0.0404 0.9554 0.059 Uiso 1 1 calc R . .
C10 C 0.1785(6) 0.0852(2) 0.9344(2) 0.0260(18) Uani 1 1 d . . .
C11 C 0.0945(6) 0.1164(3) 0.9542(2) 0.0264(18) Uani 1 1 d . . .
C12 C 0.0405(6) 0.1565(3) 0.9302(3) 0.0314(19) Uani 1 1 d . . .
H12A H -0.0127 0.1785 0.9451 0.038 Uiso 1 1 calc R . .
C13 C 0.0639(6) 0.1643(3) 0.8847(2) 0.0291(18) Uani 1 1 d . . .
C14 C 0.1392(6) 0.1318(3) 0.8611(2) 0.0296(18) Uani 1 1 d . . .
C15 C 0.1965(6) 0.0937(3) 0.8875(2) 0.0261(17) Uani 1 1 d . . .
H15A H 0.2511 0.0722 0.8727 0.031 Uiso 1 1 calc R . .
C16 C 0.1515(6) 0.1366(3) 0.8094(2) 0.037(2) Uani 1 1 d . . .
H16A H 0.0801 0.1559 0.7969 0.044 Uiso 1 1 calc R . .
C17 C 0.1493(7) 0.0849(3) 0.7850(3) 0.048(2) Uani 1 1 d . . .
H17A H 0.2138 0.0631 0.7988 0.057 Uiso 1 1 calc R . .
H17B H 0.1640 0.0901 0.7518 0.057 Uiso 1 1 calc R . .
C18 C 0.0309(10) 0.0574(5) 0.7891(4) 0.094(4) Uani 1 1 d . . .
H18A H 0.0318 0.0250 0.7717 0.113 Uiso 1 1 calc R . .
H18B H -0.0335 0.0792 0.7763 0.113 Uiso 1 1 calc R . .
H18C H 0.0185 0.0501 0.8219 0.113 Uiso 1 1 calc R . .
C19 C 0.2604(6) 0.1689(3) 0.7978(2) 0.0332(19) Uani 1 1 d . . .
C20 C 0.2497(6) 0.2204(3) 0.7902(2) 0.036(2) Uani 1 1 d . . .
C21 C 0.3486(7) 0.2497(3) 0.7782(2) 0.041(2) Uani 1 1 d . . .
H21A H 0.3400 0.2855 0.7724 0.049 Uiso 1 1 calc R . .
C22 C 0.4564(7) 0.2269(3) 0.7748(3) 0.037(2) Uani 1 1 d . . .
C23 C 0.4713(6) 0.1744(3) 0.7840(3) 0.038(2) Uani 1 1 d . . .
C24 C 0.3722(6) 0.1473(3) 0.7958(2) 0.0298(19) Uani 1 1 d . . .
H24A H 0.3812 0.1118 0.8029 0.036 Uiso 1 1 calc R . .
C25 C 0.5934(7) 0.1501(3) 0.7844(2) 0.040(2) Uani 1 1 d . B .
H25A H 0.6410 0.1701 0.7624 0.048 Uiso 1 1 calc R . .
C26 C 0.5953(8) 0.0928(3) 0.7685(3) 0.049(2) Uani 1 1 d . . .
H26A H 0.5530 0.0720 0.7911 0.059 Uiso 1 1 calc R A 1
H26B H 0.5508 0.0900 0.7381 0.059 Uiso 1 1 calc R A 1
C27A C 0.7148(12) 0.0707(6) 0.7641(5) 0.050(4) Uani 0.60 1 d P B 1
H27A H 0.7074 0.0354 0.7526 0.060 Uiso 0.60 1 calc PR B 1
H27B H 0.7579 0.0708 0.7945 0.060 Uiso 0.60 1 calc PR B 1
H27C H 0.7584 0.0913 0.7421 0.060 Uiso 0.60 1 calc PR B 1
C27B C 0.558(2) 0.0887(12) 0.7146(8) 0.084(9) Uani 0.40 1 d P B 2
H27D H 0.5780 0.0544 0.7033 0.100 Uiso 0.40 1 calc PR B 2
H27E H 0.6013 0.1146 0.6974 0.100 Uiso 0.40 1 calc PR B 2
H27F H 0.4727 0.0945 0.7098 0.100 Uiso 0.40 1 calc PR B 2
C28 C 0.6483(6) 0.1587(3) 0.8323(2) 0.0310(19) Uani 1 1 d . . .
C29 C 0.7016(6) 0.2062(3) 0.8430(2) 0.035(2) Uani 1 1 d . B .
C30 C 0.7432(6) 0.2187(3) 0.8873(3) 0.037(2) Uani 1 1 d . . .
H30A H 0.7781 0.2514 0.8936 0.044 Uiso 1 1 calc R B .
C31 C 0.7334(6) 0.1832(3) 0.9222(2) 0.0283(18) Uani 1 1 d . B .
C32 C 0.6855(5) 0.1353(3) 0.9147(2) 0.0273(18) Uani 1 1 d . . .
C33 C 0.6408(6) 0.1244(3) 0.8689(3) 0.037(2) Uani 1 1 d . B .
H33A H 0.6038 0.0921 0.8630 0.044 Uiso 1 1 calc R . .
C34 C 0.6816(6) 0.0965(3) 0.9534(2) 0.0270(18) Uani 1 1 d . B .
H34A H 0.7457 0.1062 0.9771 0.032 Uiso 1 1 calc R . .
C35 C 0.7099(6) 0.0418(3) 0.9371(3) 0.0320(19) Uani 1 1 d . . .
H35A H 0.6952 0.0174 0.9625 0.038 Uiso 1 1 calc R B .
H35B H 0.6554 0.0329 0.9102 0.038 Uiso 1 1 calc R . .
C36 C 0.8383(6) 0.0357(3) 0.9230(3) 0.043(2) Uani 1 1 d . B .
H36A H 0.8521 -0.0001 0.9142 0.052 Uiso 1 1 calc R . .
H36B H 0.8928 0.0450 0.9492 0.052 Uiso 1 1 calc R . .
H36C H 0.8520 0.0582 0.8965 0.052 Uiso 1 1 calc R . .
C37 C 0.1900(6) 0.1312(3) 1.0618(2) 0.0304(19) Uani 1 1 d . . .
C38 C 0.2186(6) 0.1633(3) 1.0988(3) 0.036(2) Uani 1 1 d . . .
H38A H 0.2870 0.1568 1.1185 0.043 Uiso 1 1 calc R . .
C39 C 0.1462(6) 0.2055(3) 1.1069(2) 0.035(2) Uani 1 1 d . . .
C40 C 0.0443(7) 0.2131(3) 1.0792(3) 0.039(2) Uani 1 1 d . . .
C41 C 0.0154(6) 0.1789(3) 1.0431(2) 0.038(2) Uani 1 1 d . . .
H41A H -0.0563 0.1833 1.0248 0.046 Uiso 1 1 calc R . .
C42 C 0.0899(6) 0.1390(3) 1.0338(2) 0.0330(19) Uani 1 1 d . . .
C43 C 0.0526(6) 0.2531(3) 0.8646(3) 0.036(2) Uani 1 1 d . . .
C44 C 0.0257(7) 0.2827(3) 0.9021(3) 0.040(2) Uani 1 1 d . . .
H44A H -0.0201 0.2684 0.9256 0.048 Uiso 1 1 calc R . .
C45 C 0.0640(7) 0.3331(3) 0.9062(3) 0.046(2) Uani 1 1 d . . .
C46 C 0.1298(8) 0.3533(3) 0.8712(3) 0.050(2) Uani 1 1 d . . .
C47 C 0.1551(7) 0.3232(3) 0.8336(3) 0.049(2) Uani 1 1 d . . .
H47A H 0.2001 0.3376 0.8098 0.059 Uiso 1 1 calc R . .
C48 C 0.1176(7) 0.2730(3) 0.8293(3) 0.037(2) Uani 1 1 d . . .
C49 C 0.6330(7) 0.2769(3) 0.7943(3) 0.047(2) Uani 1 1 d . . .
H49A H 0.5912 0.2880 0.8224 0.057 Uiso 1 1 calc R . .
C50 C 0.6985(8) 0.3209(3) 0.7748(3) 0.049(2) Uani 1 1 d . . .
C51 C 0.6620(8) 0.3467(3) 0.7351(3) 0.054(3) Uani 1 1 d . . .
H51A H 0.5873 0.3387 0.7201 0.065 Uiso 1 1 calc R . .
C52 C 0.7324(8) 0.3842(4) 0.7164(3) 0.056(3) Uani 1 1 d . . .
H52A H 0.7058 0.4012 0.6886 0.067 Uiso 1 1 calc R . .
C53 C 0.8389(7) 0.3970(3) 0.7372(3) 0.047(2) Uani 1 1 d . . .
C54 C 0.8743(9) 0.3737(4) 0.7779(3) 0.078(3) Uani 1 1 d . . .
H54A H 0.9471 0.3835 0.7934 0.093 Uiso 1 1 calc R . .
C55 C 0.8059(9) 0.3358(4) 0.7970(4) 0.089(4) Uani 1 1 d . . .
H55A H 0.8321 0.3199 0.8254 0.107 Uiso 1 1 calc R . .
C56 C 0.9226(7) 0.4341(3) 0.7157(3) 0.043(2) Uani 1 1 d . . .
C57 C 0.9190(8) 0.4449(3) 0.6684(3) 0.053(2) Uani 1 1 d . . .
H57A H 0.8564 0.4320 0.6483 0.063 Uiso 1 1 calc R . .
C58 C 1.0058(8) 0.4739(3) 0.6513(3) 0.053(2) Uani 1 1 d . . .
H58A H 1.0035 0.4777 0.6185 0.063 Uiso 1 1 calc R . .
C59 C 1.0947(9) 0.4882(4) 0.7199(4) 0.074(3) Uani 1 1 d . . .
H59A H 1.1561 0.5039 0.7386 0.089 Uiso 1 1 calc R . .
C60 C 1.0137(9) 0.4569(4) 0.7431(3) 0.068(3) Uani 1 1 d . . .
H60A H 1.0211 0.4517 0.7758 0.081 Uiso 1 1 calc R . .
C61 C 0.7126(6) 0.2287(3) 0.9931(3) 0.0321(19) Uani 1 1 d . . .
C62 C 0.7122(7) 0.2797(3) 0.9840(3) 0.041(2) Uani 1 1 d . . .
H62A H 0.7587 0.2927 0.9600 0.049 Uiso 1 1 calc R . .
C63 C 0.6450(7) 0.3130(3) 1.0090(3) 0.041(2) Uani 1 1 d . . .
C64 C 0.5819(6) 0.2930(3) 1.0453(3) 0.039(2) Uani 1 1 d . . .
C65 C 0.5857(7) 0.2408(3) 1.0548(3) 0.039(2) Uani 1 1 d . . .
H65A H 0.5450 0.2276 1.0803 0.047 Uiso 1 1 calc R . .
C66 C 0.6481(6) 0.2079(3) 1.0276(2) 0.0310(19) Uani 1 1 d . . .
C67 C 0.2827(8) 0.2598(4) 1.1523(3) 0.053(2) Uani 1 1 d . . .
C68 C 0.2991(7) 0.2904(4) 1.1969(3) 0.057(3) Uani 1 1 d . . .
H68A H 0.2872 0.3273 1.1898 0.069 Uiso 1 1 calc R . .
H68B H 0.2378 0.2800 1.2184 0.069 Uiso 1 1 calc R . .
C69 C 0.4180(8) 0.2833(5) 1.2203(4) 0.092(4) Uani 1 1 d . . .
H69A H 0.4225 0.3025 1.2496 0.110 Uiso 1 1 calc R . .
H69B H 0.4789 0.2960 1.2001 0.110 Uiso 1 1 calc R . .
H69C H 0.4313 0.2467 1.2267 0.110 Uiso 1 1 calc R . .
C70 C -0.0832(7) 0.2662(3) 1.1262(3) 0.042(2) Uani 1 1 d . . .
C71 C -0.1573(7) 0.3150(4) 1.1265(3) 0.053(2) Uani 1 1 d . . .
H71A H -0.1040 0.3448 1.1319 0.064 Uiso 1 1 calc R . .
H71B H -0.1985 0.3194 1.0956 0.064 Uiso 1 1 calc R . .
C72 C -0.2463(9) 0.3146(5) 1.1622(4) 0.090(4) Uani 1 1 d . . .
H72A H -0.2799 0.3491 1.1651 0.107 Uiso 1 1 calc R . .
H72B H -0.2084 0.3042 1.1921 0.107 Uiso 1 1 calc R . .
H72C H -0.3097 0.2903 1.1532 0.107 Uiso 1 1 calc R . .
C73 C 0.0032(8) 0.3500(4) 0.9866(4) 0.058(3) Uani 1 1 d . D .
C74 C -0.0250(9) 0.3947(4) 1.0188(4) 0.073(3) Uani 1 1 d . . .
H74A H -0.1120 0.3947 1.0221 0.088 Uiso 1 1 calc R C 1
H74B H 0.0121 0.3867 1.0499 0.088 Uiso 1 1 calc R C 1
C75A C 0.010(2) 0.4472(8) 1.0071(8) 0.110(8) Uani 0.60 1 d P D 1
H75A H -0.0604 0.4663 0.9952 0.132 Uiso 0.60 1 calc PR D 1
H75B H 0.0686 0.4462 0.9833 0.132 Uiso 0.60 1 calc PR D 1
H75C H 0.0440 0.4643 1.0350 0.132 Uiso 0.60 1 calc PR D 1
C75B C 0.071(2) 0.3993(11) 1.0575(10) 0.118(12) Uani 0.40 1 d P D 2
H75D H 0.1467 0.4071 1.0441 0.142 Uiso 0.40 1 calc PR D 2
H75E H 0.0771 0.3669 1.0746 0.142 Uiso 0.40 1 calc PR D 2
H75F H 0.0500 0.4270 1.0786 0.142 Uiso 0.40 1 calc PR D 2
C76 C 0.1423(11) 0.4485(5) 0.8817(5) 0.093(4) Uani 1 1 d . . .
C77 C 0.2209(12) 0.4938(4) 0.8771(6) 0.136(6) Uani 1 1 d . . .
H77A H 0.2524 0.5041 0.9085 0.163 Uiso 1 1 calc R . .
H77B H 0.2891 0.4838 0.8589 0.163 Uiso 1 1 calc R . .
C78 C 0.1624(16) 0.5377(6) 0.8549(6) 0.155(7) Uani 1 1 d . . .
H78A H 0.2223 0.5618 0.8445 0.186 Uiso 1 1 calc R . .
H78B H 0.1128 0.5549 0.8772 0.186 Uiso 1 1 calc R . .
H78C H 0.1126 0.5261 0.8281 0.186 Uiso 1 1 calc R . .
C79 C 0.6494(13) 0.3877(4) 0.9544(4) 0.092(4) Uani 1 1 d . F .
C80 C 0.6445(16) 0.4446(5) 0.9535(6) 0.133(6) Uani 1 1 d . . .
H80A H 0.5629 0.4556 0.9439 0.159 Uiso 1 1 calc R E 1
H80B H 0.6630 0.4578 0.9853 0.159 Uiso 1 1 calc R E 1
C81A C 0.730(3) 0.4674(13) 0.9211(12) 0.206(15) Uiso 0.60 1 d P F 1
H81A H 0.7241 0.5050 0.9222 0.247 Uiso 0.75 1 calc PR F 1
H81B H 0.7097 0.4555 0.8893 0.247 Uiso 0.75 1 calc PR F 1
H81C H 0.8106 0.4568 0.9305 0.247 Uiso 0.75 1 calc PR F 1
C81B C 0.652(5) 0.475(2) 0.995(2) 0.21(2) Uiso 0.40 1 d P F 2
H81D H 0.5725 0.4847 1.0034 0.250 Uiso 0.25 1 calc PR F 2
H81E H 0.6980 0.5065 0.9890 0.250 Uiso 0.25 1 calc PR F 2
H81F H 0.6923 0.4556 1.0200 0.250 Uiso 0.25 1 calc PR F 2
C82 C 0.5257(9) 0.3722(4) 1.0914(3) 0.058(3) Uani 1 1 d . . .
C83 C 0.4332(11) 0.3906(5) 1.1205(5) 0.105(4) Uani 1 1 d . . .
H83A H 0.3635 0.3999 1.0999 0.126 Uiso 1 1 calc R . .
H83B H 0.4090 0.3617 1.1402 0.126 Uiso 1 1 calc R . .
C84 C 0.4601(18) 0.4336(6) 1.1504(6) 0.188(8) Uani 1 1 d . . .
H84A H 0.3877 0.4450 1.1647 0.226 Uiso 1 1 calc R . .
H84B H 0.4918 0.4618 1.1322 0.226 Uiso 1 1 calc R . .
H84C H 0.5193 0.4233 1.1748 0.226 Uiso 1 1 calc R . .
O15 O 0.2324(14) 0.3201(6) 1.0502(5) 0.238(6) Uiso 1 1 d D . .
O16 O 0.4106(15) 0.3980(6) 0.9254(6) 0.264(7) Uiso 1 1 d D . .
N8 N 0.3097(9) 0.3884(4) 1.0020(4) 0.107(3) Uiso 1 1 d . . .
H8C H 0.3006 0.4184 1.0153 0.128 Uiso 1 1 calc R . .
C85 C 0.3617(8) 0.3194(4) 0.9484(3) 0.065(3) Uiso 1 1 d D . .
C86 C 0.4038(10) 0.2885(5) 0.9145(4) 0.086(3) Uiso 1 1 d . . .
H86A H 0.4406 0.3036 0.8889 0.103 Uiso 1 1 calc R . .
C87 C 0.3938(10) 0.2370(4) 0.9169(4) 0.082(3) Uiso 1 1 d . . .
H87A H 0.4251 0.2167 0.8931 0.099 Uiso 1 1 calc R . .
C88 C 0.3433(9) 0.2143(5) 0.9506(4) 0.078(3) Uiso 1 1 d . . .
H88A H 0.3387 0.1778 0.9511 0.094 Uiso 1 1 calc R . .
C89 C 0.2962(9) 0.2424(4) 0.9857(4) 0.076(3) Uiso 1 1 d . . .
H89A H 0.2584 0.2256 1.0102 0.091 Uiso 1 1 calc R . .
C90 C 0.3046(9) 0.2975(4) 0.9850(4) 0.069(3) Uiso 1 1 d D . .
C91 C 0.2763(16) 0.3450(7) 1.0173(6) 0.166(7) Uiso 1 1 d D . .
C92 C 0.362(2) 0.3797(7) 0.9608(7) 0.228(10) Uiso 1 1 d D . .
O17 O 0.1602(9) 0.8492(4) 0.7990(4) 0.041(3) Uiso 0.50 1 d P . .
H17C H 0.1530 0.8738 0.7802 0.050 Uiso 0.50 1 calc PR . .
C93 C 0.2759(15) 0.8587(7) 0.8343(6) 0.052(5) Uiso 0.50 1 d P . .
H93A H 0.2979 0.8955 0.8348 0.062 Uiso 0.50 1 calc PR . .
H93B H 0.2585 0.8481 0.8663 0.062 Uiso 0.50 1 calc PR . .
C94 C 0.3642(17) 0.8304(8) 0.8187(7) 0.067(6) Uiso 0.50 1 d P . .
H94A H 0.4387 0.8395 0.8357 0.081 Uiso 0.50 1 calc PR . .
H94B H 0.3714 0.8370 0.7855 0.081 Uiso 0.50 1 calc PR . .
H94C H 0.3472 0.7939 0.8235 0.081 Uiso 0.50 1 calc PR . .
O18 O 0.4441(14) 0.3968(6) 0.8550(6) 0.096(5) Uiso 0.50 1 d P G 1
O20 O 0.090(3) 0.9149(11) 0.7387(11) 0.083(8) Uiso 0.25 1 d P H 1
O19 O 0.3801(18) 0.4047(8) 0.8023(8) 0.133(7) Uiso 0.50 1 d P I 2
O21 O 0.602(2) 0.4158(11) 0.8386(10) 0.081(8) Uiso 0.25 1 d P J 2
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 C37 1.398(8) . ?
O1 C4 1.411(8) . ?
O2 C42 1.371(8) . ?
O2 C11 1.403(8) . ?
O3 C43 1.394(9) . ?
O3 C13 1.411(8) . ?
O4 C48 1.380(9) . ?
O4 C20 1.392(9) . ?
O5 C22 1.399(9) . ?
O5 C49 1.435(10) . ?
O6 C29 1.387(8) . ?
O6 C49 1.437(9) . ?
O7 C61 1.412(8) . ?
O7 C31 1.419(8) . ?
O8 C2 1.406(8) . ?
O8 C66 1.404(9) . ?
O9 C67 1.213(10) . ?
O10 C70 1.222(9) . ?
O11 C73 1.199(11) . ?
O12 C76 1.247(13) . ?
O13 C79 1.231(12) . ?
O14 C82 1.216(11) . ?
N1 C67 1.350(10) . ?
N1 C39 1.409(9) . ?
N2 C70 1.350(10) . ?
N2 C40 1.425(9) . ?
N3 C73 1.363(12) . ?
N3 C45 1.417(11) . ?
N4 C76 1.329(13) . ?
N4 C46 1.432(11) . ?
N5 C58 1.320(11) . ?
N5 C59 1.329(12) . ?
N6 C79 1.366(13) . ?
N6 C63 1.425(10) . ?
N7 C82 1.382(11) . ?
N7 C64 1.426(10) . ?
C1 C6 1.391(10) . ?
C1 C2 1.403(10) . ?
C1 C34 1.516(9) . ?
C2 C3 1.392(9) . ?
C3 C4 1.360(9) . ?
C4 C5 1.403(9) . ?
C5 C6 1.387(10) . ?
C5 C7 1.521(9) . ?
C7 C10 1.515(9) . ?
C7 C8 1.538(10) . ?
C8 C9 1.536(10) . ?
C10 C15 1.394(9) . ?
C10 C11 1.393(9) . ?
C11 C12 1.376(10) . ?
C12 C13 1.364(10) . ?
C13 C14 1.400(10) . ?
C14 C15 1.388(10) . ?
C14 C16 1.509(10) . ?
C16 C17 1.516(11) . ?
C16 C19 1.540(10) . ?
C17 C18 1.526(13) . ?
C19 C20 1.364(11) . ?
C19 C24 1.385(10) . ?
C20 C21 1.409(11) . ?
C21 C22 1.362(11) . ?
C22 C23 1.402(11) . ?
C23 C24 1.379(10) . ?
C23 C25 1.516(11) . ?
C25 C28 1.499(10) . ?
C25 C26 1.559(11) . ?
C26 C27A 1.478(15) . ?
C26 C27B 1.59(2) . ?
C28 C33 1.389(10) . ?
C28 C29 1.404(10) . ?
C29 C30 1.374(10) . ?
C30 C31 1.375(10) . ?
C31 C32 1.371(10) . ?
C32 C33 1.416(10) . ?
C32 C34 1.506(10) . ?
C34 C35 1.538(10) . ?
C35 C36 1.534(10) . ?
C37 C42 1.368(10) . ?
C37 C38 1.379(10) . ?
C38 C39 1.395(10) . ?
C39 C40 1.381(10) . ?
C40 C41 1.394(10) . ?
C41 C42 1.371(10) . ?
C43 C44 1.374(11) . ?
C43 C48 1.383(11) . ?
C44 C45 1.383(11) . ?
C45 C46 1.386(12) . ?
C46 C47 1.379(12) . ?
C47 C48 1.376(11) . ?
C49 C50 1.487(11) . ?
C50 C51 1.371(11) . ?
C50 C55 1.396(13) . ?
C51 C52 1.386(12) . ?
C52 C53 1.356(11) . ?
C53 C54 1.361(12) . ?
C53 C56 1.507(11) . ?
C54 C55 1.384(13) . ?
C56 C57 1.391(11) . ?
C56 C60 1.395(12) . ?
C57 C58 1.349(11) . ?
C59 C60 1.417(13) . ?
C61 C62 1.352(11) . ?
C61 C66 1.374(10) . ?
C62 C63 1.381(11) . ?
C63 C64 1.394(11) . ?
C64 C65 1.386(11) . ?
C65 C66 1.377(10) . ?
C67 C68 1.515(12) . ?
C68 C69 1.482(12) . ?
C70 C71 1.520(11) . ?
C71 C72 1.474(12) . ?
C73 C74 1.532(13) . ?
C74 C75A 1.47(2) . ?
C74 C75B 1.51(3) . ?
C76 C77 1.486(16) . ?
C77 C78 1.451(19) . ?
C79 C80 1.481(15) . ?
C80 C81A 1.50(3) . ?
C80 C81B 1.43(6) . ?
C82 C83 1.454(13) . ?
C83 C84 1.434(18) . ?
O15 C91 1.270(14) . ?
O16 C92 1.274(15) . ?
N8 C91 1.277(17) . ?
N8 C92 1.37(2) . ?
C85 C86 1.370(14) . ?
C85 C90 1.387(13) . ?
C85 C92 1.61(2) . ?
C86 C87 1.346(15) . ?
C87 C88 1.293(14) . ?
C88 C89 1.379(14) . ?
C89 C90 1.436(14) . ?
C90 C91 1.589(17) . ?
O17 C93 1.632(19) . ?
C93 C94 1.34(2) . ?
