####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZIWSON
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1313412'
_database_code_CSD               ZIWSON
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ja00156a010 1995
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2024-11-21 downloaded from the CCDC.
;
_database_code_NBS               660003
_chemical_formula_moiety         'C30 H34 N8 O12,0.5(C1 H4 O1),0.5(H2 O1)'
_chemical_name_systematic        
"2,2',8,8'-(Benzene-1,2,4,5-tetramethylene)-bis(1,5-bis(ethoxycarbonyl)-2,4,6,8-tetra-azabicyclo(3.3.0)octan-3,7-dione) hemikis(methanol) clathrate hemihydrate"
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      207
_exptl_crystal_density_diffrn    1.428
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.074
_refine_ls_wR_factor_gt          0.074
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   13.924(3)
_cell_length_b                   15.314(3)
_cell_length_c                   18.094(4)
_cell_angle_alpha                92.09(3)
_cell_angle_beta                 98.65(3)
_cell_angle_gamma                117.24(3)
_cell_volume                     3366.89
_cell_formula_units_Z            4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O15 O 0.5088(5) -0.0117(4) 0.1583(3)
O16 O 0.3639(5) 0.2581(4) 0.2503(3)
O17 O 0.7126(5) 0.2073(4) 0.0317(3)
O18 O 0.5807(4) 0.4890(4) 0.1215(3)
O19 O 0.2434(6) -0.0297(5) 0.3719(4)
O20 O 0.3938(6) -0.0494(5) 0.3898(4)
O21 O 0.0879(5) -0.0873(4) 0.2040(3)
O22 O 0.1904(5) -0.1648(4) 0.2257(3)
O23 O 0.8992(5) 0.5054(5) -0.0511(4)
O24 O 0.9186(5) 0.6209(5) 0.0374(4)
O25 O 0.6584(6) 0.3919(4) -0.1604(4)
O26 O 0.6833(5) 0.5328(4) -0.0988(3)
N9 N 0.4608(5) 0.0236(5) 0.2684(4)
N10 N 0.3426(6) -0.0170(5) 0.1606(4)
N11 N 0.2729(5) 0.0927(5) 0.2032(4)
N12 N 0.3991(6) 0.1406(5) 0.3077(4)
N13 N 0.7938(6) 0.3782(5) 0.0586(4)
N14 N 0.6480(6) 0.3026(5) -0.0331(4)
N15 N 0.5868(6) 0.4178(5) 0.0085(4)
N16 N 0.7410(6) 0.5027(5) 0.0904(4)
C31 C 0.4432(8) -0.0026(6) 0.1930(6)
C32 C 0.3482(7) 0.1727(7) 0.2532(5)
C33 C 0.3733(7) 0.0392(6) 0.2898(5)
C34 C 0.2839(7) 0.0049(6) 0.2144(5)
C35 C 0.7185(8) 0.2885(8) 0.0211(5)
C36 C 0.6326(7) 0.4715(6) 0.0779(5)
C37 C 0.7743(7) 0.4581(6) 0.0357(5)
C38 C 0.6664(7) 0.4034(6) -0.0252(4)
C39 C 0.3024(7) -0.0305(6) 0.0797(5)
C40 C 0.2233(6) 0.1064(6) 0.1299(4)
C41 C 0.3365(7) 0.0680(6) 0.0497(4)
C42 C 0.3005(7) 0.1327(6) 0.0744(4)
C43 C 0.4144(7) 0.0976(6) 0.0022(5)
C44 C 0.3443(7) 0.2269(6) 0.0499(5)
C45 C 0.4563(7) 0.1904(6) -0.0220(5)
C46 C 0.4204(7) 0.2572(6) 0.0016(4)
C47 C 0.5429(7) 0.2198(6) -0.0707(5)
C48 C 0.4691(7) 0.3618(6) -0.0181(4)
C49 C 0.3282(8) -0.0179(7) 0.3560(5)
C50 C 0.357(1) -0.107(1) 0.4521(7)
C51 C 0.419(1) -0.159(1) 0.4661(8)
C52 C 0.1747(8) -0.0873(7) 0.2148(5)
C53 C 0.0946(8) -0.2571(7) 0.2266(6)
C54 C 0.130(1) -0.3354(7) 0.2243(8)
C55 C 0.8724(7) 0.5313(7) 0.0024(5)
C56 C 1.0046(8) 0.7003(8) 0.0050(6)
C57 C 0.9867(9) 0.7874(8) 0.0109(6)
C58 C 0.6687(7) 0.4401(7) -0.1032(6)
C59 C 0.6807(8) 0.5761(6) -0.1701(5)
C60 C 0.7924(10) 0.6316(8) -0.1857(6)
H35 H 0.540 0.039 0.300
H36 H 0.470 0.190 0.349
H37 H 0.853 0.386 0.096
H38 H 0.791 0.549 0.133
H39 H 0.220 0.188 0.134
H40 H 0.154 0.046 0.109
H41 H 0.337 -0.069 0.050
H42 H 0.208 -0.082 0.065
H43 H 0.320 0.272 0.066
H44 H 0.439 0.052 -0.014
H45 H 0.422 0.400 -0.003
H46 H 0.446 0.359 -0.079
H47 H 0.531 0.147 -0.094
H48 H 0.551 0.246 -0.119
H49 H 0.372 -0.066 0.496
H50 H 0.283 -0.154 0.439
H51 H 0.496 -0.117 0.476
H52 H 0.403 -0.207 0.422
H53 H 0.400 -0.198 0.507
H54 H 0.006 -0.274 0.187
H55 H 0.025 -0.268 0.264
H56 H 0.189 -0.338 0.272
H57 H 0.066 -0.400 0.218
H58 H 0.159 -0.333 0.177
H59 H 1.075 0.719 0.035
H60 H 1.002 0.681 -0.045
H61 H 0.893 0.766 -0.019
H62 H 1.063 0.850 -0.013
H63 H 1.003 0.815 0.063
H64 H 0.649 0.620 -0.166
H65 H 0.634 0.524 -0.210
H66 H 0.826 0.587 -0.184
H67 H 0.835 0.686 -0.150
H68 H 0.789 0.650 -0.235
O27 O 0.278(1) 0.575(1) 0.3228(10)
H69 H 0.333 0.550 0.329
H70 H 0.190 0.520 0.295
C61 C 0.693(74) 0.312(5) 0.245(5)
C62 C 0.624(4) 0.270(3) 0.196(3)
O1 O 0.6694(5) 0.0730(4) 0.3524(3)
O2 O 0.9372(5) 0.3610(4) 0.1822(3)
O3 O 0.5725(4) 0.3019(4) 0.4065(3)
O4 O 0.8505(5) 0.5900(4) 0.2427(3)
O6 O 0.912(3) 0.072(2) 0.122(2)
O7 O 0.8139(5) -0.0475(4) 0.1833(3)
O8 O 1.089(1) 0.162(1) 0.2884(10)
O10 O 0.9649(5) 0.0515(5) 0.3423(3)
O11 O 0.4607(6) 0.5332(5) 0.3475(3)
O12 O 0.6060(6) 0.6704(5) 0.3317(3)
O13 O 0.8378(6) 0.7093(5) 0.4857(4)
O14 O 0.6584(5) 0.6205(4) 0.4921(3)
N1 N 0.7216(5) 0.0567(5) 0.2395(4)
N2 N 0.8477(6) 0.1461(5) 0.3395(4)
N3 N 0.8268(6) 0.1912(5) 0.1714(4)
N4 N 0.9719(6) 0.2624(5) 0.2650(4)
N5 N 0.5644(6) 0.4219(5) 0.3367(4)
N6 N 0.6960(6) 0.4672(5) 0.4369(4)
N7 N 0.6794(6) 0.5529(5) 0.2707(4)
N8 N 0.8185(5) 0.5868(5) 0.3643(4)
C1 C 0.7397(8) 0.0921(6) 0.3135(6)
C2 C 0.9117(8) 0.2786(7) 0.2035(5)
C3 C 0.8203(7) 0.1082(6) 0.2081(5)
C4 C 0.9144(7) 0.1615(6) 0.2804(4)
C5 C 0.6081(8) 0.3890(7) 0.3937(5)
C6 C 0.7883(8) 0.5767(6) 0.2873(5)
C7 C 0.6253(7) 0.5269(6) 0.3341(5)
C8 C 0.7256(7) 0.5572(6) 0.4023(5)
C9 C 0.7774(7) 0.4536(6) 0.4899(4)
C10 C 0.9256(7) 0.5938(6) 0.3994(5)
C11 C 0.8505(7) 0.4271(6) 0.4494(5)
C12 C 0.9183(6) 0.4934(6) 0.4059(5)
C13 C 0.8449(7) 0.3341(6) 0.4523(5)
C14 C 0.9824(7) 0.4637(6) 0.3674(4)
C15 C 0.9070(7) 0.3050(6) 0.4132(4)
C16 C 0.9768(7) 0.3720(6) 0.3712(5)
C17 C 0.8941(7) 0.2024(6) 0.4150(4)
C18 C 1.0407(7) 0.3427(6) 0.3233(5)
C19 C 0.5525(8) 0.5766(7) 0.3401(5)
C20 C 0.5414(9) 0.7236(8) 0.3313(6)
C21 C 0.611(1) 0.8275(10) 0.3204(9)
C22 C 0.7502(9) 0.6401(7) 0.4641(5)
C23 C 0.6729(9) 0.6876(8) 0.5570(6)
C24 C 0.6729(10) 0.7781(10) 0.5337(6)
C25 C 0.8371(7) 0.0366(7) 0.1585(5)
C26 C 0.8352(8) -0.1167(7) 0.1395(5)
C27 C 0.796(1) -0.2115(8) 0.1734(7)
C28 C 0.9926(8) 0.1185(6) 0.2965(5)
C29 C 1.0365(8) 0.0035(7) 0.3568(6)
C30 C 0.977(1) -0.084(1) 0.3948(7)
H1 H 0.631 0.022 0.204
H2 H 0.775 0.184 0.118
H3 H 0.498 0.379 0.302
H4 H 0.661 0.548 0.215
H5 H 1.086 0.399 0.301
H6 H 1.087 0.323 0.355
H7 H 0.980 0.211 0.427
H8 H 0.848 0.166 0.460
H9 H 1.030 0.510 0.339
H10 H 0.799 0.289 0.481
H11 H 0.825 0.516 0.519
H12 H 0.736 0.396 0.517
H13 H 0.979 0.628 0.356
H14 H 0.947 0.624 0.452
H15 H 0.816 -0.118 0.068
H16 H 0.923 -0.080 0.137
H17 H 0.719 -0.240 0.169
H18 H 0.830 -0.196 0.226
H19 H 0.817 -0.253 0.150
H20 H 1.105 0.048 0.389
H21 H 0.963 -0.065 0.439
H22 H 0.910 -0.128 0.361
H23 H 1.052 -0.015 0.311
H24 H 1.021 -0.117 0.404
H25 H 0.468 0.694 0.298
H26 H 0.507 0.724 0.389
H27 H 0.634 0.828 0.271
H28 H 0.677 0.861 0.357
H29 H 0.571 0.862 0.318
H30 H 0.616 0.655 0.584
H31 H 0.743 0.704 0.590
H32 H 0.735 0.812 0.509
H33 H 0.678 0.818 0.575
H34 H 0.607 0.760 0.498
O5? O 0.8576(8) 0.0549(6) 0.0946(5)
O9? O 1.0620(10) 0.1324(8) 0.2543(7)

#END