#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100521.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_7100521
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            'C75 H94.5 Cl2.5 N6 O20.5'
_chemical_formula_weight         1496.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.60(3)
_cell_angle_beta                 103.94(3)
_cell_angle_gamma                92.58(3)
_cell_formula_units_Z            2
_cell_length_a                   15.133(3)
_cell_length_b                   15.339(3)
_cell_length_c                   18.436(4)
_cell_measurement_temperature    183(2)
_cell_volume                     3789.0(13)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      0
_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_formula_sum        'C75 H94.50 Cl2.50 N6 O20.50'
_cod_database_code               7100521
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
O1 O 1.00480(18) 0.36153(19) 0.15030(16) 0.0205(6) Uani 1 1 d . . .
O2 O 0.90750(19) 0.2194(2) 0.16663(17) 0.0223(7) Uani 1 1 d . . .
O3 O 0.62889(19) 0.1636(2) 0.23121(17) 0.0229(7) Uani 1 1 d . . .
O4 O 0.49509(19) 0.2550(2) 0.29556(17) 0.0231(7) Uani 1 1 d . . .
O5 O 0.4293(2) 0.5580(2) 0.3070(2) 0.0323(8) Uani 1 1 d . . .
H5A H 0.4551 0.6005 0.2976 0.039 Uiso 1 1 calc R . .
O6 O 0.51754(19) 0.6937(2) 0.27740(18) 0.0291(7) Uani 1 1 d . . .
H6A H 0.4970 0.6500 0.2885 0.035 Uiso 1 1 calc R . .
O7 O 0.7910(2) 0.7617(2) 0.21164(17) 0.0234(7) Uani 1 1 d . . .
O8 O 0.93943(18) 0.67278(19) 0.17732(16) 0.0211(6) Uani 1 1 d . . .
O9 O 0.8737(2) 0.3831(2) -0.11006(18) 0.0301(7) Uani 1 1 d . . .
O10 O 0.8159(3) 0.0337(3) -0.2137(2) 0.0583(12) Uani 1 1 d . . .
O11 O 0.5798(2) 0.1053(2) -0.05618(19) 0.0364(8) Uani 1 1 d . . .
O12 O 0.2559(2) 0.0211(2) -0.0660(2) 0.0352(8) Uani 1 1 d . . .
O13A O 0.5164(4) 0.6595(6) -0.0004(4) 0.0405(19) Uani 0.50 1 d P A 1
O13B O 0.5222(5) 0.5807(7) 0.0008(4) 0.058(2) Uani 0.50 1 d P A 2
O14 O 0.7463(2) 0.6599(2) -0.14791(19) 0.0373(8) Uani 1 1 d . . .
N1 N 0.8579(3) 0.2246(3) -0.1408(2) 0.0272(9) Uani 1 1 d . . .
H1A H 0.8498 0.1679 -0.1812 0.033 Uiso 1 1 calc R . .
N2 N 0.7397(2) 0.0908(2) -0.1179(2) 0.0249(9) Uani 1 1 d . . .
H2A H 0.6854 0.0878 -0.1088 0.030 Uiso 1 1 calc R . .
N3 N 0.4352(2) 0.0992(3) -0.0417(2) 0.0268(9) Uani 1 1 d . . .
H3A H 0.3769 0.0815 -0.0702 0.032 Uiso 1 1 calc R . .
N4 N 0.2920(2) 0.1711(3) 0.0311(2) 0.0254(9) Uani 1 1 d . . .
H4A H 0.2744 0.2278 0.0458 0.030 Uiso 1 1 calc R . .
N5 N 0.6162(3) 0.5954(3) -0.0726(2) 0.0331(10) Uani 1 1 d . A .
H5B H 0.6205 0.5778 -0.1228 0.040 Uiso 1 1 calc R . .
N6 N 0.7826(3) 0.5398(3) -0.1103(2) 0.0285(9) Uani 1 1 d . . .
H6B H 0.7922 0.4800 -0.1266 0.034 Uiso 1 1 calc R . .
C1 C 0.9289(3) 0.6226(3) 0.2838(2) 0.0198(9) Uani 1 1 d . . .
C2 C 0.9426(3) 0.6018(3) 0.2074(2) 0.0191(9) Uani 1 1 d . . .
C3 C 0.9649(3) 0.5146(3) 0.1624(2) 0.0206(9) Uani 1 1 d . . .
H3B H 0.9740 0.5022 0.1104 0.025 Uiso 1 1 calc R . .
C4 C 0.9737(3) 0.4460(3) 0.1937(2) 0.0203(9) Uani 1 1 d . . .
C5 C 0.9602(3) 0.4625(3) 0.2698(2) 0.0192(9) Uani 1 1 d . . .
C6 C 0.9376(3) 0.5505(3) 0.3121(2) 0.0203(9) Uani 1 1 d . . .
H6C H 0.9273 0.5626 0.3637 0.024 Uiso 1 1 calc R . .
C7 C 0.9729(3) 0.3896(3) 0.3069(2) 0.0210(9) Uani 1 1 d . . .
H7A H 1.0119 0.3449 0.2786 0.025 Uiso 1 1 calc R . .
C8 C 1.0252(3) 0.4360(3) 0.3976(3) 0.0256(10) Uani 1 1 d . . .
H8A H 1.0792 0.4810 0.4055 0.031 Uiso 1 1 calc R . .
H8B H 0.9847 0.4735 0.4285 0.031 Uiso 1 1 calc R . .
C9 C 1.0580(4) 0.3644(4) 0.4326(3) 0.0410(13) Uani 1 1 d . . .
H9A H 1.0896 0.3983 0.4911 0.049 Uiso 1 1 calc R . .
H9B H 1.1007 0.3291 0.4042 0.049 Uiso 1 1 calc R . .
H9C H 1.0050 0.3196 0.4251 0.049 Uiso 1 1 calc R . .
C10 C 0.8805(3) 0.3305(3) 0.2883(2) 0.0205(9) Uani 1 1 d . . .
C11 C 0.8476(3) 0.2505(3) 0.2157(2) 0.0201(9) Uani 1 1 d . . .
C12 C 0.7637(3) 0.1966(3) 0.1951(3) 0.0218(10) Uani 1 1 d . . .
H12A H 0.7427 0.1415 0.1450 0.026 Uiso 1 1 calc R . .
C13 C 0.7104(3) 0.2237(3) 0.2486(2) 0.0205(9) Uani 1 1 d . . .
C14 C 0.7407(3) 0.3006(3) 0.3239(2) 0.0200(9) Uani 1 1 d . . .
C15 C 0.8255(3) 0.3536(3) 0.3412(2) 0.0188(9) Uani 1 1 d . . .
H15A H 0.8469 0.4081 0.3917 0.023 Uiso 1 1 calc R . .
C16 C 0.6835(3) 0.3231(3) 0.3848(2) 0.0216(9) Uani 1 1 d . . .
H16A H 0.6453 0.2614 0.3722 0.026 Uiso 1 1 calc R . .
C17 C 0.7402(3) 0.3594(3) 0.4734(3) 0.0268(10) Uani 1 1 d . . .
H17A H 0.7720 0.4251 0.4911 0.032 Uiso 1 1 calc R . .
H17B H 0.7877 0.3182 0.4785 0.032 Uiso 1 1 calc R . .
C18 C 0.6793(4) 0.3599(4) 0.5291(3) 0.0423(13) Uani 1 1 d . . .
H18A H 0.7175 0.3847 0.5860 0.051 Uiso 1 1 calc R . .
H18B H 0.6495 0.2946 0.5128 0.051 Uiso 1 1 calc R . .
H18C H 0.6322 0.4006 0.5241 0.051 Uiso 1 1 calc R . .
C19 C 0.6164(3) 0.3893(3) 0.3695(2) 0.0204(9) Uani 1 1 d . . .
C20 C 0.5248(3) 0.3531(3) 0.3243(2) 0.0208(9) Uani 1 1 d . . .
C21 C 0.4644(3) 0.4113(3) 0.3058(3) 0.0254(10) Uani 1 1 d . . .
H21A H 0.4021 0.3850 0.2754 0.031 Uiso 1 1 calc R . .
C22 C 0.4937(3) 0.5071(3) 0.3310(3) 0.0233(10) Uani 1 1 d . . .
C23 C 0.5831(3) 0.5479(3) 0.3785(2) 0.0212(9) Uani 1 1 d . . .
C24 C 0.6420(3) 0.4870(3) 0.3952(2) 0.0216(10) Uani 1 1 d . . .
H24A H 0.7040 0.5138 0.4263 0.026 Uiso 1 1 calc R . .
C25 C 0.6142(3) 0.6558(3) 0.4122(2) 0.0227(10) Uani 1 1 d . . .
H25A H 0.5569 0.6858 0.4098 0.027 Uiso 1 1 calc R . .
C26 C 0.6701(3) 0.6976(3) 0.5021(3) 0.0281(11) Uani 1 1 d . . .
H26A H 0.7254 0.6660 0.5079 0.034 Uiso 1 1 calc R . .
H26B H 0.6911 0.7665 0.5200 0.034 Uiso 1 1 calc R . .
C27 C 0.6157(3) 0.6852(4) 0.5571(3) 0.0375(12) Uani 1 1 d . . .
H27A H 0.6542 0.7135 0.6139 0.045 Uiso 1 1 calc R . .
H27B H 0.5962 0.6169 0.5407 0.045 Uiso 1 1 calc R . .
H27C H 0.5612 0.7171 0.5523 0.045 Uiso 1 1 calc R . .
C28 C 0.6622(3) 0.6808(3) 0.3576(2) 0.0220(10) Uani 1 1 d . . .
C29 C 0.6109(3) 0.6998(3) 0.2927(3) 0.0250(10) Uani 1 1 d . . .
C30 C 0.6541(3) 0.7261(3) 0.2445(2) 0.0218(9) Uani 1 1 d . . .
H30A H 0.6188 0.7409 0.2018 0.026 Uiso 1 1 calc R . .
C31 C 0.7478(3) 0.7308(3) 0.2583(2) 0.0220(10) Uani 1 1 d . . .
C32 C 0.8021(3) 0.7125(3) 0.3213(2) 0.0213(9) Uani 1 1 d . . .
C33 C 0.7571(3) 0.6875(3) 0.3696(2) 0.0224(10) Uani 1 1 d . . .
H33A H 0.7930 0.6744 0.4131 0.027 Uiso 1 1 calc R . .
C34 C 0.9055(3) 0.7186(3) 0.3342(2) 0.0210(9) Uani 1 1 d . . .
H34A H 0.9233 0.7643 0.3116 0.025 Uiso 1 1 calc R . .
C35 C 0.9612(3) 0.7595(3) 0.4247(3) 0.0256(10) Uani 1 1 d . . .
H35A H 0.9415 0.8209 0.4542 0.031 Uiso 1 1 calc R . .
H35B H 0.9475 0.7148 0.4489 0.031 Uiso 1 1 calc R . .
C36 C 1.0637(3) 0.7760(4) 0.4366(3) 0.0351(12) Uani 1 1 d . . .
H36A H 1.0958 0.8023 0.4952 0.042 Uiso 1 1 calc R . .
H36B H 1.0779 0.8212 0.4137 0.042 Uiso 1 1 calc R . .
H36C H 1.0839 0.7152 0.4087 0.042 Uiso 1 1 calc R . .
C37 C 0.9396(3) 0.2945(3) 0.0830(2) 0.0213(9) Uani 1 1 d . . .
C38 C 0.9309(3) 0.2934(3) 0.0063(3) 0.0238(10) Uani 1 1 d . . .
H38A H 0.9693 0.3396 0.0005 0.029 Uiso 1 1 calc R . .
C39 C 0.8673(3) 0.2263(3) -0.0620(2) 0.0213(9) Uani 1 1 d . . .
C40 C 0.8123(3) 0.1587(3) -0.0530(3) 0.0236(10) Uani 1 1 d . . .
C41 C 0.8242(3) 0.1570(3) 0.0238(3) 0.0233(10) Uani 1 1 d . . .
H41A H 0.7885 0.1088 0.0295 0.028 Uiso 1 1 calc R . .
C42 C 0.8870(3) 0.2245(3) 0.0906(2) 0.0206(9) Uani 1 1 d . . .
C43 C 0.8599(3) 0.2999(3) -0.1610(3) 0.0269(10) Uani 1 1 d . . .
C44 C 0.8393(4) 0.2739(4) -0.2516(3) 0.0351(12) Uani 1 1 d . . .
H44A H 0.8697 0.2186 -0.2765 0.042 Uiso 1 1 calc R . .
H44B H 0.8649 0.3284 -0.2604 0.042 Uiso 1 1 calc R . .
C45 C 0.7370(4) 0.2492(5) -0.2933(4) 0.067(2) Uani 1 1 d . . .
H45A H 0.7262 0.2321 -0.3520 0.080 Uiso 1 1 calc R . .
H45B H 0.7069 0.3045 -0.2698 0.080 Uiso 1 1 calc R . .
H45C H 0.7115 0.1950 -0.2850 0.080 Uiso 1 1 calc R . .
C46 C 0.7457(4) 0.0306(3) -0.1919(3) 0.0364(12) Uani 1 1 d . . .
C47 C 0.6613(4) -0.0399(4) -0.2461(3) 0.0449(14) Uani 1 1 d . . .
H47A H 0.6777 -0.1051 -0.2616 0.054 Uiso 1 1 calc R . .
H47B H 0.6156 -0.0349 -0.2149 0.054 Uiso 1 1 calc R . .
C48 C 0.6183(7) -0.0271(7) -0.3213(4) 0.116(4) Uani 1 1 d . . .
H48A H 0.5641 -0.0762 -0.3539 0.140 Uiso 1 1 calc R . .
H48B H 0.6627 -0.0329 -0.3532 0.140 Uiso 1 1 calc R . .
H48C H 0.5995 0.0363 -0.3067 0.140 Uiso 1 1 calc R . .
C49 C 0.5497(3) 0.1702(3) 0.1788(3) 0.0225(10) Uani 1 1 d . . .
C50 C 0.5353(3) 0.1314(3) 0.0946(3) 0.0238(10) Uani 1 1 d . . .
H50A H 0.5828 0.1042 0.0720 0.029 Uiso 1 1 calc R . .
C51 C 0.4517(3) 0.1321(3) 0.0431(3) 0.0228(10) Uani 1 1 d . . .
C52 C 0.3798(3) 0.1656(3) 0.0770(3) 0.0224(10) Uani 1 1 d . . .
C53 C 0.3953(3) 0.2035(3) 0.1605(3) 0.0225(10) Uani 1 1 d . . .
H53A H 0.3464 0.2257 0.1832 0.027 Uiso 1 1 calc R . .
C54 C 0.4799(3) 0.2099(3) 0.2117(2) 0.0209(9) Uani 1 1 d . . .
C55 C 0.4964(3) 0.0906(3) -0.0864(3) 0.0291(11) Uani 1 1 d . . .
C56 C 0.4542(3) 0.0625(4) -0.1768(3) 0.0359(12) Uani 1 1 d . . .
H56A H 0.4835 0.1095 -0.1920 0.043 Uiso 1 1 calc R . .
H56B H 0.4716 -0.0001 -0.2065 0.043 Uiso 1 1 calc R . .
C57 C 0.3520(3) 0.0548(3) -0.2083(3) 0.0350(12) Uani 1 1 d . . .
H57A H 0.3349 0.0352 -0.2678 0.042 Uiso 1 1 calc R . .
H57B H 0.3331 0.1170 -0.1823 0.042 Uiso 1 1 calc R . .
H57C H 0.3211 0.0072 -0.1956 0.042 Uiso 1 1 calc R . .
C58 C 0.2333(3) 0.0993(3) -0.0320(3) 0.0276(11) Uani 1 1 d . . .
C59 C 0.1382(3) 0.1214(4) -0.0596(3) 0.0356(12) Uani 1 1 d . . .
H59A H 0.1339 0.1867 -0.0223 0.043 Uiso 1 1 calc R . .
H59B H 0.1283 0.1200 -0.1152 0.043 Uiso 1 1 calc R . .
C60 C 0.0666(5) 0.0545(7) -0.0611(8) 0.161(4) Uani 1 1 d . . .
H60A H 0.0062 0.0707 -0.0810 0.193 Uiso 1 1 calc R . .
H60B H 0.0742 0.0580 -0.0057 0.193 Uiso 1 1 calc R . .
H60C H 0.0709 -0.0104 -0.0975 0.193 Uiso 1 1 calc R . .
C61 C 0.7835(3) 0.6984(3) 0.1321(3) 0.0234(10) Uani 1 1 d . . .
C62 C 0.7045(3) 0.6806(3) 0.0699(3) 0.0234(10) Uani 1 1 d . . .
H62A H 0.6522 0.7086 0.0822 0.028 Uiso 1 1 calc R . .
C63 C 0.6997(3) 0.6226(3) -0.0104(3) 0.0266(10) Uani 1 1 d . . .
C64 C 0.7802(3) 0.5902(3) -0.0281(3) 0.0249(10) Uani 1 1 d . . .
C65 C 0.8582(3) 0.6066(3) 0.0338(3) 0.0247(10) Uani 1 1 d . . .
H65A H 0.9118 0.5825 0.0210 0.030 Uiso 1 1 calc R . .
C66 C 0.8609(3) 0.6576(3) 0.1149(2) 0.0224(10) Uani 1 1 d . . .
C67 C 0.5312(4) 0.5934(6) -0.0641(3) 0.066(2) Uani 1 1 d . . .
C68 C 0.4532(4) 0.5408(5) -0.1395(3) 0.0527(16) Uani 1 1 d . A .
H68A H 0.4782 0.5066 -0.1859 0.063 Uiso 1 1 calc R . .
H68B H 0.4161 0.4926 -0.1309 0.063 Uiso 1 1 calc R . .
C69 C 0.3950(6) 0.6048(6) -0.1593(5) 0.090(3) Uani 1 1 d . . .
H69A H 0.3461 0.5687 -0.2100 0.108 Uiso 1 1 calc R A .
H69B H 0.4318 0.6533 -0.1667 0.108 Uiso 1 1 calc R . .
H69C H 0.3674 0.6361 -0.1147 0.108 Uiso 1 1 calc R . .
C70 C 0.7706(3) 0.5815(3) -0.1644(3) 0.0245(10) Uani 1 1 d . . .
C71 C 0.7876(3) 0.5250(3) -0.2449(2) 0.0271(11) Uani 1 1 d . . .
H71A H 0.7382 0.4692 -0.2765 0.033 Uiso 1 1 calc R . .
H71B H 0.8468 0.5007 -0.2351 0.033 Uiso 1 1 calc R . .
C72 C 0.7905(3) 0.5831(4) -0.2946(3) 0.0368(12) Uani 1 1 d . . .
H72A H 0.8020 0.5432 -0.3465 0.044 Uiso 1 1 calc R . .
H72B H 0.8399 0.6379 -0.2640 0.044 Uiso 1 1 calc R . .
H72C H 0.7314 0.6060 -0.3057 0.044 Uiso 1 1 calc R . .
Cl1 Cl 1.00206(19) 0.9295(2) 0.27834(16) 0.0494(7) Uani 0.50 1 d P . .
Cl2 Cl 0.8952(3) 1.0859(2) 0.3022(2) 0.0643(9) Uani 0.50 1 d P . .
Cl3 Cl 0.9169(3) 0.9809(2) 0.4035(2) 0.0786(11) Uani 0.50 1 d P . .
C73 C 0.9152(9) 0.9772(9) 0.3076(7) 0.059(3) Uani 0.50 1 d P . .
H73 H 0.8592 0.9307 0.2690 0.071 Uiso 0.50 1 calc PR . .
Cl4 Cl 0.1589(4) 0.1794(3) 0.3138(3) 0.1022(15) Uani 0.50 1 d P . .
Cl5 Cl 0.1375(3) 0.1377(4) 0.1432(3) 0.1095(15) Uani 0.50 1 d P . .
C74 C 0.0874(9) 0.1238(12) 0.2165(10) 0.081(4) Uani 0.50 1 d P . .
H74A H 0.0290 0.1506 0.2136 0.098 Uiso 0.50 1 calc PR . .
H74B H 0.0727 0.0549 0.2030 0.098 Uiso 0.50 1 calc PR . .
O15 O 0.4482(4) 0.6936(4) 0.1306(4) 0.0391(15) Uiso 0.60 1 d P B 1
H15A' H 0.4680 0.7193 0.1818 0.047 Uiso 0.60 1 calc PR B 1
O15' O 0.4357(6) 0.6500(7) 0.1220(5) 0.036(2) Uiso 0.40 1 d P C 2
H15B H 0.4603 0.6160 0.0868 0.043 Uiso 0.40 1 calc PR C 2
C75 C 0.3006(5) 0.6252(5) 0.0154(4) 0.0619(17) Uiso 1 1 d . . .
H75A H 0.2336 0.6132 0.0047 0.074 Uiso 1 1 calc R D 1
H75B H 0.3230 0.5648 -0.0094 0.074 Uiso 1 1 calc R D 1
H75C H 0.3162 0.6691 -0.0083 0.074 Uiso 1 1 calc R D 1
C76 C 0.3449(7) 0.6688(7) 0.1056(6) 0.051(2) Uiso 0.60 1 d P B 1
H76A H 0.3285 0.6237 0.1286 0.061 Uiso 0.60 1 calc PR B 1
H76B H 0.3188 0.7277 0.1302 0.061 Uiso 0.60 1 calc PR B 1
C76' C 0.3694(9) 0.6988(9) 0.0858(8) 0.038(3) Uiso 0.40 1 d P C 2
H76A' H 0.4012 0.7412 0.0677 0.045 Uiso 0.40 1 calc PR C 2
H76B' H 0.3392 0.7382 0.1265 0.045 Uiso 0.40 1 calc PR C 2
O1W O 0.7832(3) 0.9695(4) 0.5414(3) 0.0778(14) Uiso 1 1 d . E 1
O2W O 0.6887(4) 1.0777(4) 0.4451(4) 0.0781(18) Uiso 0.80 1 d P F 1
O3W O 0.5843(4) 0.9192(4) 0.4462(4) 0.0797(18) Uiso 0.80 1 d P G 1
O4W O 0.8830(6) 0.9300(6) 0.5982(5) 0.064(2) Uiso 0.50 1 d P H 1
O1W' O 0.7332(15) 0.9420(16) 0.4445(13) 0.064(6) Uiso 0.20 1 d P I 2
O2W' O 0.5927(9) 1.0962(9) 0.4099(8) 0.051(3) Uiso 0.30 1 d P J 2
O3W' O 0.4872(8) 0.8825(8) 0.4548(7) 0.039(3) Uiso 0.30 1 d P K 2
O4W' O 0.9556(6) 1.1060(6) 0.3152(5) 0.054(2) Uiso 0.50 1 d P L 2
O1W" O 0.8289(6) 0.9746(7) 0.4108(6) 0.048(2) Uiso 0.40 1 d P M 3
O2W" O 0.6633(15) 0.9905(16) 0.4450(13) 0.065(6) Uiso 0.20 1 d P N 3
O3W" O 0.5106(11) 0.9261(11) 0.4212(10) 0.072(4) Uiso 0.30 1 d P O 3
O4W" O 1.0273(15) 1.0082(17) 0.3017(14) 0.067(6) Uiso 0.20 1 d P P 3
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 1.382(5) . ?
O1 C4 1.407(5) . ?
O2 C42 1.395(5) . ?
O2 C11 1.403(5) . ?
O3 C49 1.381(5) . ?
O3 C13 1.398(5) . ?
O4 C54 1.384(5) . ?
O4 C20 1.400(5) . ?
O5 C22 1.372(5) . ?
O6 C29 1.364(5) . ?
O7 C61 1.387(5) . ?
O7 C31 1.397(5) . ?
O8 C66 1.379(5) . ?
O8 C2 1.398(5) . ?
O9 C43 1.231(5) . ?
O10 C46 1.228(6) . ?
O11 C55 1.223(5) . ?
O12 C58 1.229(5) . ?
O13A C67 1.300(9) . ?
O13B C67 1.320(10) . ?
O14 C70 1.219(5) . ?
N1 C43 1.343(6) . ?
N1 C39 1.416(5) . ?
N2 C46 1.348(6) . ?
N2 C40 1.425(5) . ?
N3 C55 1.359(6) . ?
N3 C51 1.399(5) . ?
N4 C58 1.337(5) . ?
N4 C52 1.418(5) . ?
N5 C67 1.334(7) . ?
N5 C63 1.404(6) . ?
N6 C70 1.361(6) . ?
N6 C64 1.423(5) . ?
C1 C2 1.388(6) . ?
C1 C6 1.392(6) . ?
C1 C34 1.521(6) . ?
C2 C3 1.382(6) . ?
C3 C4 1.378(6) . ?
C4 C5 1.394(6) . ?
C5 C6 1.382(6) . ?
C5 C7 1.517(6) . ?
C7 C10 1.521(6) . ?
C7 C8 1.526(6) . ?
C8 C9 1.519(7) . ?
C10 C11 1.381(6) . ?
C10 C15 1.388(6) . ?
C11 C12 1.369(6) . ?
C12 C13 1.376(6) . ?
C13 C14 1.383(6) . ?
C14 C15 1.384(6) . ?
C14 C16 1.526(6) . ?
C16 C17 1.516(6) . ?
C16 C19 1.521(6) . ?
C17 C18 1.534(6) . ?
C19 C24 1.391(6) . ?
C19 C20 1.394(6) . ?
C20 C21 1.381(6) . ?
C21 C22 1.375(6) . ?
C22 C23 1.385(6) . ?
C23 C24 1.388(6) . ?
C23 C25 1.532(6) . ?
C25 C28 1.520(6) . ?
C25 C26 1.527(6) . ?
C26 C27 1.509(6) . ?
C28 C33 1.392(6) . ?
C28 C29 1.400(6) . ?
C29 C30 1.383(6) . ?
C30 C31 1.373(6) . ?
C31 C32 1.384(6) . ?
C32 C33 1.390(6) . ?
C32 C34 1.518(6) . ?
C34 C35 1.535(6) . ?
C35 C36 1.508(6) . ?
C37 C42 1.378(6) . ?
C37 C38 1.382(6) . ?
C38 C39 1.379(6) . ?
C39 C40 1.383(6) . ?
C40 C41 1.394(6) . ?
C41 C42 1.363(6) . ?
C43 C44 1.508(6) . ?
C44 C45 1.511(8) . ?
C46 C47 1.493(7) . ?
C47 C48 1.473(9) . ?
C49 C50 1.389(6) . ?
C49 C54 1.391(6) . ?
C50 C51 1.390(6) . ?
C51 C52 1.403(6) . ?
C52 C53 1.375(6) . ?
C53 C54 1.368(6) . ?
C55 C56 1.509(6) . ?
C56 C57 1.498(7) . ?
C58 C59 1.506(7) . ?
C59 C60 1.447(9) . ?
C61 C62 1.374(6) . ?
C61 C66 1.399(6) . ?
C62 C63 1.385(6) . ?
C63 C64 1.400(6) . ?
C64 C65 1.365(6) . ?
C65 C66 1.384(6) . ?
C67 C68 1.496(7) . ?
C68 C69 1.441(10) . ?
C70 C71 1.494(6) . ?
C71 C72 1.511(7) . ?
Cl1 C73 1.637(14) . ?
Cl2 C73 1.743(13) . ?
Cl3 C73 1.741(13) . ?
Cl4 C74 1.710(16) . ?
Cl5 C74 1.773(16) . ?
O15 C76 1.506(11) . ?
O15' C76' 1.463(16) . ?
C75 C76' 1.470(13) . ?
C75 C76 1.493(11) . ?
