#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100166.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_7100166
loop_
_publ_author_name
'Craig Rice'
'Christian J. Baylies'
'J. Jeffery'
'T. A. Miller'
'T. Riis-Johanessen'
_publ_section_title
;
A Dinuclear Double Helicate with a Reprogrammable
Pitch Length.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506199g
_journal_year                    2005
_chemical_formula_sum            'C77 H76.5 Cl4 Cu2 N14.5 O28.5 S4'
_chemical_formula_weight         2058.15
_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                72.997(2)
_cell_angle_beta                 82.980(2)
_cell_angle_gamma                85.769(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5921(3)
_cell_length_b                   17.9777(5)
_cell_length_c                   18.9909(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4400.87(19)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.553
_cod_original_formula_sum        'C77 H76.50 Cl4 Cu2 N14.50 O28.50 S4'
_cod_database_code               7100166
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
Cu1 Cu 0.84034(5) 0.86705(5) 0.19413(4) 0.0294(2) Uani 1 1 d . . .
Cu2 Cu 0.64340(5) 0.64192(5) 0.32263(4) 0.0308(2) Uani 1 1 d . . .
N11 N 0.9455(4) 0.8834(3) 0.0947(2) 0.0341(10) Uani 1 1 d . . .
C12 C 0.9029(5) 0.9097(3) 0.0311(3) 0.0361(12) Uani 1 1 d . . .
C13 C 0.9581(5) 0.9220(4) -0.0380(3) 0.0436(15) Uani 1 1 d . . .
H105 H 0.9270 0.9400 -0.0824 0.052 Uiso 1 1 calc R . .
C14 C 1.0594(6) 0.9073(4) -0.0400(4) 0.0495(16) Uani 1 1 d . . .
H104 H 1.0987 0.9150 -0.0863 0.059 Uiso 1 1 calc R . .
C15 C 1.1036(5) 0.8818(4) 0.0242(4) 0.0476(15) Uani 1 1 d . . .
H103 H 1.1733 0.8723 0.0234 0.057 Uiso 1 1 calc R . .
C16 C 1.0435(5) 0.8701(4) 0.0907(3) 0.0402(13) Uani 1 1 d . . .
H102 H 1.0736 0.8517 0.1355 0.048 Uiso 1 1 calc R . .
N21 N 0.7557(3) 0.9061(3) 0.1156(2) 0.0322(10) Uani 1 1 d . . .
C22 C 0.6593(4) 0.9189(3) 0.1244(3) 0.0348(12) Uani 1 1 d . . .
S23 S 0.60990(12) 0.95247(10) 0.04134(8) 0.0465(4) Uani 1 1 d . . .
C24 C 0.7249(5) 0.9484(4) -0.0054(3) 0.0457(15) Uani 1 1 d . . .
H108 H 0.7382 0.9620 -0.0578 0.055 Uiso 1 1 calc R . .
C25 C 0.7950(5) 0.9229(3) 0.0427(3) 0.0362(13) Uani 1 1 d . . .
N31 N 0.6666(3) 0.8624(3) 0.2512(2) 0.0288(9) Uani 1 1 d . . .
C32 C 0.6295(4) 0.8443(3) 0.3217(3) 0.0275(11) Uani 1 1 d . . .
C33 C 0.5316(4) 0.8653(3) 0.3446(3) 0.0295(11) Uani 1 1 d . . .
C34 C 0.4718(4) 0.9068(3) 0.2893(3) 0.0352(12) Uani 1 1 d . . .
H114 H 0.4052 0.9219 0.3023 0.042 Uiso 1 1 calc R . .
C35 C 0.5106(4) 0.9251(4) 0.2169(3) 0.0371(13) Uani 1 1 d . . .
H113 H 0.4712 0.9534 0.1791 0.044 Uiso 1 1 calc R . .
C36 C 0.6084(4) 0.9021(3) 0.1988(3) 0.0302(11) Uani 1 1 d . . .
N41 N 0.7254(3) 0.7280(3) 0.3698(2) 0.0269(9) Uani 1 1 d . . .
C42 C 0.6982(3) 0.7984(3) 0.3760(3) 0.0271(11) Uani 1 1 d . . .
C43 C 0.7328(4) 0.8300(3) 0.4263(3) 0.0297(11) Uani 1 1 d . . .
C44 C 0.8030(4) 0.7859(3) 0.4715(3) 0.0327(12) Uani 1 1 d . . .
H135 H 0.8294 0.8059 0.5061 0.039 Uiso 1 1 calc R . .
C45 C 0.8330(4) 0.7131(3) 0.4650(3) 0.0347(12) Uani 1 1 d . . .
H136 H 0.8805 0.6823 0.4951 0.042 Uiso 1 1 calc R . .
C46 C 0.7933(4) 0.6853(3) 0.4143(3) 0.0302(11) Uani 1 1 d . . .
N51 N 0.7637(3) 0.5883(3) 0.3581(2) 0.0298(10) Uani 1 1 d . . .
C52 C 0.8180(4) 0.6103(3) 0.4002(3) 0.0334(12) Uani 1 1 d . . .
S53 S 0.91168(12) 0.54311(10) 0.42879(9) 0.0485(4) Uani 1 1 d . . .
C54 C 0.8748(6) 0.4852(4) 0.3811(4) 0.0525(18) Uani 1 1 d . . .
H142 H 0.9061 0.4367 0.3793 0.063 Uiso 1 1 calc R . .
C55 C 0.7932(5) 0.5187(3) 0.3455(3) 0.0378(13) Uani 1 1 d . . .
N61 N 0.6502(3) 0.5431(3) 0.2812(3) 0.0357(11) Uani 1 1 d . . .
C62 C 0.7314(5) 0.4949(3) 0.2984(3) 0.0392(13) Uani 1 1 d . . .
C63 C 0.7522(6) 0.4294(4) 0.2736(3) 0.0504(17) Uani 1 1 d . . .
H146 H 0.8101 0.3973 0.2852 0.060 Uiso 1 1 calc R . .
C64 C 0.6850(7) 0.4128(4) 0.2310(4) 0.058(2) Uani 1 1 d . . .
H147 H 0.6959 0.3680 0.2137 0.070 Uiso 1 1 calc R . .
C65 C 0.6040(6) 0.4606(4) 0.2143(4) 0.0558(18) Uani 1 1 d . . .
H148 H 0.5584 0.4495 0.1849 0.067 Uiso 1 1 calc R . .
C66 C 0.5876(5) 0.5253(4) 0.2400(4) 0.0476(15) Uani 1 1 d . . .
H149 H 0.5303 0.5580 0.2280 0.057 Uiso 1 1 calc R . .
N71 N 0.8430(3) 0.9633(3) 0.2406(2) 0.0295(10) Uani 1 1 d . . .
C72 C 0.9055(4) 0.9506(3) 0.2939(3) 0.0309(12) Uani 1 1 d . . .
C73 C 0.9187(4) 1.0053(4) 0.3288(3) 0.0369(13) Uani 1 1 d . . .
H246 H 0.9625 0.9945 0.3662 0.044 Uiso 1 1 calc R . .
C74 C 0.8672(5) 1.0767(4) 0.3088(3) 0.0406(14) Uani 1 1 d . . .
H247 H 0.8758 1.1157 0.3319 0.049 Uiso 1 1 calc R . .
C75 C 0.8032(5) 1.0902(4) 0.2546(3) 0.0398(13) Uani 1 1 d . . .
H248 H 0.7671 1.1385 0.2396 0.048 Uiso 1 1 calc R . .
C76 C 0.7933(4) 1.0319(4) 0.2231(3) 0.0356(13) Uani 1 1 d . . .
H249 H 0.7483 1.0409 0.1867 0.043 Uiso 1 1 calc R . .
N81 N 0.9306(3) 0.8276(3) 0.2686(2) 0.0298(10) Uani 1 1 d . . .
C82 C 0.9778(4) 0.7602(3) 0.2817(3) 0.0292(11) Uani 1 1 d . . .
S83 S 1.05687(9) 0.74684(9) 0.34880(7) 0.0337(3) Uani 1 1 d . . .
C84 C 1.0222(4) 0.8382(4) 0.3567(3) 0.0340(12) Uani 1 1 d . . .
H242 H 1.0469 0.8607 0.3903 0.041 Uiso 1 1 calc R . .
C85 C 0.9554(4) 0.8741(3) 0.3091(3) 0.0295(11) Uani 1 1 d . . .
N91 N 0.8719(3) 0.7301(3) 0.2062(2) 0.0298(10) Uani 1 1 d . . .
C92 C 0.8442(4) 0.6871(3) 0.1666(3) 0.0314(12) Uani 1 1 d . . .
C93 C 0.8986(4) 0.6217(3) 0.1559(3) 0.0357(13) Uani 1 1 d . . .
C94 C 0.9855(5) 0.5993(4) 0.1909(3) 0.0411(14) Uani 1 1 d . . .
H235 H 1.0252 0.5555 0.1847 0.049 Uiso 1 1 calc R . .
C95 C 1.0121(4) 0.6419(4) 0.2344(3) 0.0373(13) Uani 1 1 d . . .
H236 H 1.0695 0.6266 0.2599 0.045 Uiso 1 1 calc R . .
C96 C 0.9557(4) 0.7069(3) 0.2414(3) 0.0307(12) Uani 1 1 d . . .
N101 N 0.6699(3) 0.7095(3) 0.1857(2) 0.0310(10) Uani 1 1 d . . .
C102 C 0.7465(4) 0.7109(3) 0.1362(3) 0.0336(12) Uani 1 1 d . . .
C103 C 0.7398(5) 0.7357(4) 0.0593(3) 0.0386(13) Uani 1 1 d . . .
C104 C 0.6465(5) 0.7567(4) 0.0350(3) 0.0469(16) Uani 1 1 d . . .
H214 H 0.6388 0.7730 -0.0164 0.056 Uiso 1 1 calc R . .
C105 C 0.5647(5) 0.7531(4) 0.0874(3) 0.0441(15) Uani 1 1 d . . .
H213 H 0.4999 0.7658 0.0724 0.053 Uiso 1 1 calc R . .
C106 C 0.5794(4) 0.7308(4) 0.1618(3) 0.0363(13) Uani 1 1 d . . .
N111 N 0.5192(3) 0.6925(3) 0.2906(3) 0.0333(10) Uani 1 1 d . . .
C112 C 0.4998(4) 0.7257(4) 0.2223(3) 0.0369(13) Uani 1 1 d . . .
S113 S 0.38029(11) 0.76156(11) 0.21604(10) 0.0484(4) Uani 1 1 d . . .
C114 C 0.3555(4) 0.7280(4) 0.3104(4) 0.0473(16) Uani 1 1 d . . .
H208 H 0.2929 0.7335 0.3371 0.057 Uiso 1 1 calc R . .
C115 C 0.4387(4) 0.6922(4) 0.3419(3) 0.0366(13) Uani 1 1 d . . .
N121 N 0.5479(3) 0.6218(3) 0.4276(3) 0.0347(10) Uani 1 1 d . . .
C122 C 0.4549(4) 0.6541(4) 0.4188(4) 0.0390(13) Uani 1 1 d . . .
C123 C 0.3853(5) 0.6518(4) 0.4785(4) 0.0460(15) Uani 1 1 d . . .
H205 H 0.3208 0.6750 0.4713 0.055 Uiso 1 1 calc R . .
C124 C 0.4103(5) 0.6158(4) 0.5476(4) 0.0525(17) Uani 1 1 d . . .
H204 H 0.3632 0.6141 0.5893 0.063 Uiso 1 1 calc R . .
C125 C 0.5043(5) 0.5814(4) 0.5578(4) 0.0488(16) Uani 1 1 d . . .
H203 H 0.5230 0.5560 0.6059 0.059 Uiso 1 1 calc R . .
C126 C 0.5700(5) 0.5857(4) 0.4949(3) 0.0421(14) Uani 1 1 d . . .
H202 H 0.6341 0.5614 0.5008 0.051 Uiso 1 1 calc R . .
O200 O 0.5041(3) 0.8418(2) 0.4175(2) 0.0329(8) Uani 1 1 d . . .
C201 C 0.4050(4) 0.8640(4) 0.4432(3) 0.0372(13) Uani 1 1 d . . .
H11A H 0.3553 0.8391 0.4245 0.045 Uiso 1 1 calc R . .
H11B H 0.3940 0.9212 0.4253 0.045 Uiso 1 1 calc R . .
C202 C 0.3958(4) 0.8374(4) 0.5263(3) 0.0380(13) Uani 1 1 d . . .
H12A H 0.3248 0.8366 0.5459 0.046 Uiso 1 1 calc R . .
H12B H 0.4249 0.7839 0.5434 0.046 Uiso 1 1 calc R . .
O203 O 0.4452(3) 0.8879(2) 0.5532(2) 0.0377(9) Uani 1 1 d . . .
C204 C 0.4311(5) 0.8700(4) 0.6320(3) 0.0422(14) Uani 1 1 d . . .
H12C H 0.4657 0.8196 0.6542 0.051 Uiso 1 1 calc R . .
H12D H 0.3595 0.8649 0.6492 0.051 Uiso 1 1 calc R . .
C205 C 0.4705(5) 0.9322(4) 0.6567(4) 0.0453(15) Uani 1 1 d . . .
H12E H 0.4441 0.9832 0.6275 0.054 Uiso 1 1 calc R . .
H12F H 0.4450 0.9254 0.7092 0.054 Uiso 1 1 calc R . .
O206 O 0.5762(3) 0.9339(3) 0.6498(2) 0.0432(10) Uani 1 1 d . . .
C207 C 0.6182(5) 0.8864(4) 0.7149(3) 0.0440(14) Uani 1 1 d . . .
H12G H 0.6022 0.8314 0.7239 0.053 Uiso 1 1 calc R . .
H12H H 0.5901 0.9034 0.7585 0.053 Uiso 1 1 calc R . .
C208 C 0.7290(5) 0.8941(4) 0.7034(4) 0.0472(16) Uani 1 1 d . . .
H12I H 0.7448 0.9498 0.6856 0.057 Uiso 1 1 calc R . .
H12J H 0.7575 0.8708 0.7509 0.057 Uiso 1 1 calc R . .
O209 O 0.7712(3) 0.8555(3) 0.6503(2) 0.0427(10) Uani 1 1 d . . .
C210 C 0.8742(4) 0.8695(4) 0.6291(4) 0.0467(16) Uani 1 1 d . . .
H12K H 0.9056 0.8253 0.6123 0.056 Uiso 1 1 calc R . .
H12L H 0.9052 0.8705 0.6733 0.056 Uiso 1 1 calc R . .
C211 C 0.8968(4) 0.9438(4) 0.5689(4) 0.0418(14) Uani 1 1 d . . .
H12M H 0.8694 0.9886 0.5863 0.050 Uiso 1 1 calc R . .
H12N H 0.9696 0.9483 0.5585 0.050 Uiso 1 1 calc R . .
O212 O 0.8565(3) 0.9468(2) 0.5024(2) 0.0381(9) Uani 1 1 d . . .
C213 C 0.7586(4) 0.9806(3) 0.4962(3) 0.0349(12) Uani 1 1 d . . .
H13A H 0.7590 1.0249 0.4506 0.042 Uiso 1 1 calc R . .
H13B H 0.7380 1.0013 0.5390 0.042 Uiso 1 1 calc R . .
C214 C 0.6849(4) 0.9243(4) 0.4940(3) 0.0339(12) Uani 1 1 d . . .
H13C H 0.6902 0.8769 0.5361 0.041 Uiso 1 1 calc R . .
H13D H 0.6172 0.9478 0.4991 0.041 Uiso 1 1 calc R . .
O215 O 0.7008(3) 0.9030(2) 0.4246(2) 0.0327(8) Uani 1 1 d . . .
O300 O 0.8602(3) 0.5830(2) 0.1162(2) 0.0402(9) Uani 1 1 d . . .
C301 C 0.9175(5) 0.5195(4) 0.0980(4) 0.0441(15) Uani 1 1 d . . .
H23C H 0.9345 0.4798 0.1438 0.053 Uiso 1 1 calc R . .
H23D H 0.9799 0.5385 0.0675 0.053 Uiso 1 1 calc R . .
C302 C 0.8574(6) 0.4847(4) 0.0562(4) 0.0492(16) Uani 1 1 d . . .
H23A H 0.8899 0.4352 0.0509 0.059 Uiso 1 1 calc R . .
H23B H 0.7908 0.4733 0.0835 0.059 Uiso 1 1 calc R . .
O303 O 0.8479(4) 0.5375(3) -0.0149(2) 0.0475(11) Uani 1 1 d . . .
C304 C 0.7765(6) 0.5122(5) -0.0508(4) 0.063(2) Uani 1 1 d . . .
H22I H 0.7104 0.5128 -0.0225 0.076 Uiso 1 1 calc R . .
H22J H 0.7938 0.4580 -0.0517 0.076 Uiso 1 1 calc R . .
C305 C 0.7720(6) 0.5631(5) -0.1282(4) 0.0574(18) Uani 1 1 d . A .
H22G H 0.7130 0.5514 -0.1483 0.069 Uiso 1 1 calc R . .
H22H H 0.7659 0.6184 -0.1285 0.069 Uiso 1 1 calc R . .
O306 O 0.8576(4) 0.5507(4) -0.1725(3) 0.0775(18) Uani 1 1 d . . .
C307 C 0.8615(13) 0.5659(10) -0.2482(8) 0.051(4) Uani 0.45 1 d P A 1
H22U H 0.7946 0.5664 -0.2640 0.061 Uiso 0.45 1 calc PR A 1
H22V H 0.9053 0.5272 -0.2661 0.061 Uiso 0.45 1 calc PR A 1
C308 C 0.8498(14) 0.6195(11) -0.2424(7) 0.060(4) Uani 0.55 1 d P A 2
H22T H 0.7914 0.6147 -0.2670 0.072 Uiso 0.55 1 calc PR A 2
H22S H 0.8421 0.6692 -0.2292 0.072 Uiso 0.55 1 calc PR A 2
C309 C 0.9401(13) 0.6183(9) -0.2916(7) 0.051(4) Uani 0.55 1 d P A 2
H22X H 0.9518 0.5662 -0.2994 0.061 Uiso 0.55 1 calc PR A 2
H22W H 0.9334 0.6569 -0.3402 0.061 Uiso 0.55 1 calc PR A 2
C310 C 0.9059(14) 0.6493(12) -0.2769(10) 0.048(4) Uani 0.45 1 d P A 1
H22Z H 0.9002 0.6723 -0.3304 0.057 Uiso 0.45 1 calc PR A 1
H22Y H 0.8711 0.6846 -0.2496 0.057 Uiso 0.45 1 calc PR A 1
O311 O 1.0169(4) 0.6352(3) -0.2615(3) 0.0620(13) Uani 1 1 d . . .
C312 C 1.0442(6) 0.7112(4) -0.2648(4) 0.0538(18) Uani 1 1 d . A .
H22E H 0.9995 0.7503 -0.2951 0.065 Uiso 1 1 calc R . .
H22F H 1.1127 0.7196 -0.2893 0.065 Uiso 1 1 calc R . .
C313 C 1.0387(6) 0.7226(4) -0.1889(4) 0.0545(18) Uani 1 1 d . . .
H22C H 1.0689 0.6764 -0.1547 0.065 Uiso 1 1 calc R A .
H22D H 1.0765 0.7685 -0.1914 0.065 Uiso 1 1 calc R . .
O314 O 0.9376(4) 0.7340(3) -0.1615(2) 0.0539(12) Uani 1 1 d . A .
C315 C 0.9317(6) 0.7301(4) -0.0859(3) 0.0513(17) Uani 1 1 d . . .
H22A H 0.9762 0.7679 -0.0787 0.062 Uiso 1 1 calc R A .
H22B H 0.9522 0.6773 -0.0566 0.062 Uiso 1 1 calc R . .
C316 C 0.8264(6) 0.7491(4) -0.0610(3) 0.0514(17) Uani 1 1 d . A .
H21A H 0.8062 0.8030 -0.0878 0.062 Uiso 1 1 calc R . .
H21B H 0.7808 0.7127 -0.0693 0.062 Uiso 1 1 calc R . .
O317 O 0.8262(3) 0.7403(3) 0.0165(2) 0.0437(10) Uani 1 1 d . . .
Cl1 Cl 0.13090(9) 0.75706(8) 0.53539(7) 0.0357(3) Uani 1 1 d D . .
O1A O 0.1936(3) 0.7050(3) 0.5853(2) 0.0494(11) Uani 1 1 d D . .
O1B O 0.1148(4) 0.8276(3) 0.5538(3) 0.0573(12) Uani 1 1 d D . .
O1C O 0.0375(3) 0.7225(3) 0.5408(3) 0.0599(13) Uani 1 1 d D . .
O1D O 0.1804(3) 0.7706(3) 0.4617(2) 0.0483(11) Uani 1 1 d D . .
Cl2 Cl 0.20714(9) 0.93774(9) 0.22318(7) 0.0385(3) Uani 1 1 d . . .
O2A O 0.2198(3) 0.9209(3) 0.3002(2) 0.0477(11) Uani 1 1 d . . .
O2B O 0.2925(3) 0.9775(3) 0.1798(2) 0.0613(15) Uani 1 1 d . . .
O2C O 0.1194(3) 0.9853(3) 0.2062(3) 0.0556(13) Uani 1 1 d . . .
O2D O 0.1991(3) 0.8659(3) 0.2074(3) 0.0557(12) Uani 1 1 d . . .
Cl3 Cl 0.58842(17) 0.14764(11) 0.07984(11) 0.0664(5) Uani 1 1 d . . .
O3A O 0.5004(5) 0.1081(4) 0.0821(4) 0.0819(18) Uani 1 1 d . B .
O3B O 0.6018(9) 0.2209(6) 0.0221(6) 0.079(3) Uani 0.65 1 d PU B 1
O3C O 0.5952(7) 0.1633(6) 0.1512(5) 0.069(2) Uani 0.65 1 d PU B 1
O3D O 0.6787(6) 0.0994(5) 0.0722(5) 0.0559(19) Uani 0.65 1 d PU B 1
O3E O 0.6218(11) 0.1519(10) -0.0010(11) 0.079(5) Uani 0.35 1 d PU B 2
O3F O 0.5384(17) 0.2199(11) 0.0736(16) 0.095(6) Uani 0.35 1 d PU B 2
O3G O 0.623(2) 0.1060(13) 0.1313(15) 0.128(10) Uani 0.35 1 d PU B 2
Cl4A Cl 0.2397(7) 0.5299(5) 0.3714(6) 0.066(2) Uani 0.50 1 d PDU C 1
O4A O 0.2132(11) 0.4527(6) 0.3991(7) 0.068(3) Uani 0.50 1 d PDU C 1
O4B O 0.3413(10) 0.5358(10) 0.3426(13) 0.118(8) Uani 0.50 1 d PDU C 1
O4C O 0.1896(10) 0.5891(7) 0.3257(8) 0.076(4) Uani 0.50 1 d PDU C 1
O4D O 0.2475(8) 0.5500(6) 0.4406(6) 0.064(3) Uani 0.50 1 d PDU C 1
Cl4B Cl 0.2222(7) 0.5226(6) 0.3626(7) 0.076(3) Uani 0.50 1 d PDU D 2
O4E O 0.1474(12) 0.4684(8) 0.3999(7) 0.079(4) Uani 0.50 1 d PDU D 2
O4F O 0.3143(11) 0.4898(11) 0.3533(10) 0.098(6) Uani 0.50 1 d PDU D 2
O4G O 0.1924(12) 0.5920(8) 0.3730(11) 0.099(5) Uani 0.50 1 d PDU D 2
O4H O 0.2117(9) 0.5354(8) 0.2804(5) 0.080(4) Uani 0.50 1 d PDU D 2
N1 N 0.5458(9) 0.4199(6) -0.0850(6) 0.112(3) Uani 1 1 d . . .
C2 C 0.5280(9) 0.4033(6) -0.0199(7) 0.089(3) Uani 1 1 d . . .
C3 C 0.5129(12) 0.3771(8) 0.0630(7) 0.125(5) Uani 1 1 d . . .
H30A H 0.4767 0.3288 0.0795 0.188 Uiso 1 1 calc R . .
H30B H 0.4747 0.4174 0.0811 0.188 Uiso 1 1 calc R . .
H30C H 0.5775 0.3678 0.0826 0.188 Uiso 1 1 calc R . .
N4 N 0.1557(14) 0.6975(8) -0.0085(11) 0.099(7) Uani 0.50 1 d P . .
C5 C 0.1894(12) 0.6942(8) 0.0448(10) 0.059(4) Uani 0.50 1 d P . .
C6 C 0.2388(8) 0.6865(9) 0.1100(7) 0.045(3) Uani 0.50 1 d P . .
H40A H 0.2461 0.6313 0.1373 0.068 Uiso 0.50 1 calc PR . .
H40B H 0.1993 0.7144 0.1418 0.068 Uiso 0.50 1 calc PR . .
H40C H 0.3045 0.7087 0.0951 0.068 Uiso 0.50 1 calc PR . .
N7 N 0.4350(7) 0.3348(5) 0.2371(5) 0.094(3) Uani 1 1 d . . .
C8 C 0.3971(6) 0.3187(5) 0.2966(5) 0.065(2) Uani 1 1 d . . .
C9 C 0.3444(6) 0.2977(5) 0.3700(4) 0.0604(19) Uani 1 1 d . . .
H50A H 0.3130 0.3445 0.3808 0.091 Uiso 1 1 calc R . .
H50B H 0.3912 0.2735 0.4064 0.091 Uiso 1 1 calc R . .
H50C H 0.2935 0.2609 0.3726 0.091 Uiso 1 1 calc R . .
O1 O 0.7232(11) 0.2740(8) 0.1511(9) 0.098(5) Uani 0.50 1 d PU . .
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
Cu1 N81 1.928(4) . ?
Cu1 N21 1.931(4) . ?
Cu1 N71 2.164(5) . ?
Cu1 N11 2.184(5) . ?
Cu1 N91 2.415(5) . ?
Cu1 N31 2.472(4) . ?
Cu2 N51 1.927(4) . ?
Cu2 N111 1.936(4) . ?
Cu2 N61 2.136(5) . ?
Cu2 N121 2.192(5) . ?
Cu2 N41 2.397(4) . ?
N11 C16 1.333(8) . ?
N11 C12 1.348(7) . ?
C12 C13 1.395(8) . ?
C12 C25 1.468(9) . ?
C13 C14 1.381(10) . ?
C14 C15 1.367(10) . ?
C15 C16 1.386(9) . ?
N21 C22 1.312(7) . ?
N21 C25 1.376(7) . ?
C22 C36 1.452(8) . ?
C22 S23 1.716(5) . ?
S23 C24 1.709(7) . ?
C24 C25 1.361(8) . ?
N31 C32 1.326(7) . ?
N31 C36 1.349(6) . ?
C32 C33 1.408(7) . ?
C32 C42 1.496(7) . ?
C33 O200 1.337(7) . ?
C33 C34 1.407(7) . ?
C34 C35 1.363(8) . ?
C35 C36 1.397(8) . ?
N41 C42 1.326(7) . ?
N41 C46 1.364(6) . ?
C42 C43 1.389(8) . ?
C43 O215 1.343(7) . ?
C43 C44 1.403(7) . ?
C44 C45 1.377(8) . ?
C45 C46 1.385(8) . ?
C46 C52 1.458(8) . ?
N51 C52 1.310(7) . ?
N51 C55 1.363(7) . ?
C52 S53 1.712(5) . ?
S53 C54 1.702(8) . ?
C54 C55 1.378(9) . ?
C55 C62 1.467(9) . ?
N61 C66 1.337(8) . ?
N61 C62 1.363(8) . ?
C62 C63 1.389(9) . ?
C63 C64 1.394(11) . ?
C64 C65 1.356(11) . ?
C65 C66 1.381(10) . ?
N71 C76 1.334(7) . ?
N71 C72 1.359(7) . ?
C72 C73 1.369(8) . ?
C72 C85 1.454(8) . ?
C73 C74 1.389(9) . ?
C74 C75 1.385(9) . ?
C75 C76 1.372(9) . ?
N81 C82 1.299(7) . ?
N81 C85 1.374(7) . ?
C82 C96 1.458(8) . ?
C82 S83 1.718(5) . ?
S83 C84 1.720(6) . ?
C84 C85 1.353(7) . ?
N91 C92 1.326(7) . ?
N91 C96 1.367(7) . ?
C92 C93 1.396(8) . ?
C92 C102 1.496(7) . ?
C93 O300 1.335(7) . ?
C93 C94 1.401(8) . ?
C94 C95 1.373(9) . ?
C95 C96 1.379(8) . ?
N101 C102 1.311(8) . ?
N101 C106 1.354(7) . ?
C102 C103 1.410(8) . ?
C103 O317 1.337(8) . ?
C103 C104 1.392(9) . ?
C104 C105 1.390(10) . ?
C105 C106 1.387(8) . ?
C106 C112 1.465(9) . ?
N111 C112 1.310(7) . ?
N111 C115 1.372(8) . ?
C112 S113 1.708(5) . ?
S113 C114 1.714(8) . ?
C114 C115 1.373(8) . ?
C115 C122 1.456(9) . ?
N121 C126 1.313(8) . ?
N121 C122 1.360(7) . ?
C122 C123 1.378(9) . ?
C123 C124 1.356(10) . ?
C124 C125 1.388(10) . ?
C125 C126 1.388(9) . ?
O200 C201 1.445(6) . ?
C201 C202 1.501(8) . ?
C202 O203 1.409(7) . ?
O203 C204 1.426(7) . ?
C204 C205 1.488(9) . ?
C205 O206 1.429(7) . ?
O206 C207 1.437(7) . ?
C207 C208 1.505(9) . ?
C208 O209 1.426(8) . ?
O209 C210 1.428(8) . ?
C210 C211 1.505(10) . ?
C211 O212 1.422(7) . ?
O212 C213 1.425(6) . ?
C213 C214 1.488(8) . ?
C214 O215 1.463(6) . ?
O300 C301 1.436(7) . ?
C301 C302 1.488(10) . ?
C302 O303 1.420(8) . ?
O303 C304 1.422(9) . ?
C304 C305 1.493(10) . ?
C305 O306 1.394(9) . ?
O306 C307 1.379(16) . ?
O306 C308 1.537(17) . ?
C307 C310 1.58(3) . ?
C308 C309 1.45(2) . ?
C309 O311 1.342(16) . ?
C310 O311 1.559(18) . ?
O311 C312 1.423(9) . ?
C312 C313 1.507(10) . ?
C313 O314 1.430(9) . ?
O314 C315 1.409(8) . ?
C315 C316 1.499(10) . ?
C316 O317 1.432(7) . ?
Cl1 O1B 1.406(5) . ?
Cl1 O1C 1.433(5) . ?
Cl1 O1A 1.436(4) . ?
Cl1 O1D 1.438(4) . ?
Cl2 O2D 1.424(5) . ?
Cl2 O2C 1.428(4) . ?
Cl2 O2A 1.434(4) . ?
Cl2 O2B 1.443(5) . ?
Cl3 O3G 1.171(15) . ?
Cl3 O3F 1.401(19) . ?
Cl3 O3A 1.425(8) . ?
Cl3 O3B 1.453(9) . ?
Cl3 O3D 1.467(8) . ?
Cl3 O3C 1.477(8) . ?
Cl3 O3E 1.53(2) . ?
Cl4A O4C 1.359(11) . ?
Cl4A O4A 1.390(11) . ?
Cl4A O4B 1.422(13) . ?
Cl4A O4D 1.479(14) . ?
Cl4B O4G 1.344(12) . ?
Cl4B O4F 1.358(12) . ?
Cl4B O4E 1.433(13) . ?
Cl4B O4H 1.533(14) . ?
N1 C2 1.183(15) . ?
C2 C3 1.497(16) . ?
N4 C5 1.144(19) . ?
C5 C6 1.448(18) . ?
N7 C8 1.148(12) . ?
C8 C9 1.444(12) . ?
