#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300898.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_4300898
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C35 H27 Cd N8 O13'
_chemical_formula_weight  880.05
_symmetry_cell_setting  MONOCLINIC
_symmetry_space_group_name_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x+1/2, -y+1/2, z'
 '-x, -y, -z'
 '-x-1/2, y-1/2, -z'
_cell_length_a  15.4030(19)
_cell_length_b  13.6135(16)
_cell_length_c  17.400(2)
_cell_angle_alpha  90.00
_cell_angle_beta  103.251(2)
_cell_angle_gamma  90.00
_cell_volume  3551.4(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.646
_diffrn_ambient_temperature  293(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
Cd1 Cd -0.071681(17) 0.399699(18) 0.241957(14) 0.04649(9) Uani 1 1 d . . .
O1 O 0.2309(2) 0.3450(3) 0.06867(16) 0.1042(13) Uani 1 1 d . . .
O2 O 0.09760(18) 0.1779(2) -0.15283(15) 0.0665(7) Uani 1 1 d . . .
O3 O 0.49240(16) 0.52080(18) -0.10253(14) 0.0550(6) Uani 1 1 d . . .
O4 O 0.35477(17) 0.35847(18) -0.32620(13) 0.0555(6) Uani 1 1 d . . .
O5 O 0.0765(2) 0.2382(2) 0.60376(19) 0.0833(9) Uani 1 1 d . . .
O6 O -0.2049(2) 0.1598(2) 0.46992(17) 0.0711(8) Uani 1 1 d . . .
O7 O -0.19522(19) 0.2861(2) 0.24226(19) 0.0761(8) Uani 1 1 d . . .
O8 O -0.2251(2) 0.4275(3) 0.19053(18) 0.0832(9) Uani 1 1 d . . .
O9 O -0.33218(19) 0.3305(3) 0.20075(18) 0.0996(12) Uani 1 1 d . . .
O10 O 0.0493(2) 0.5118(2) 0.28041(18) 0.0865(9) Uani 1 1 d . . .
O11 O 0.0573(3) 0.6580(3) 0.23689(18) 0.1000(12) Uani 1 1 d . . .
O12 O -0.0639(2) 0.5725(2) 0.19945(19) 0.0833(9) Uani 1 1 d . . .
N1 N -0.0551(2) 0.3679(2) 0.11468(16) 0.0560(8) Uani 1 1 d . . .
N2 N 0.14721(19) 0.2546(2) -0.03271(16) 0.0551(8) Uani 1 1 d . . .
N3 N 0.43791(17) 0.44888(19) -0.22400(15) 0.0393(6) Uani 1 1 d . . .
N4 N 0.48550(17) 0.7659(2) -0.29517(15) 0.0443(6) Uani 1 1 d . . .
N5 N -0.10113(19) 0.4414(2) 0.36423(15) 0.0466(7) Uani 1 1 d . . .
N6 N -0.0716(2) 0.2238(2) 0.53720(16) 0.0543(8) Uani 1 1 d . . .
N7 N -0.2533(2) 0.3476(3) 0.21071(19) 0.0657(9) Uani 1 1 d . . .
N8 N 0.0132(3) 0.5823(3) 0.23780(18) 0.0638(9) Uani 1 1 d . . .
C1 C 0.0060(2) 0.3059(3) 0.0984(2) 0.0520(9) Uani 1 1 d . . .
H1A H 0.0436 0.2737 0.1402 0.062 Uiso 1 1 calc R . .
C2 C 0.0159(2) 0.2873(3) 0.02279(19) 0.0504(8) Uani 1 1 d . . .
C3 C -0.0392(3) 0.3372(3) -0.0381(2) 0.0698(12) Uani 1 1 d . . .
H3A H -0.0343 0.3273 -0.0899 0.084 Uiso 1 1 calc R . .
C4 C -0.1012(3) 0.4011(4) -0.0224(2) 0.0791(13) Uani 1 1 d . . .
H4B H -0.1385 0.4355 -0.0632 0.095 Uiso 1 1 calc R . .
C5 C -0.1078(3) 0.4141(3) 0.0543(2) 0.0675(11) Uani 1 1 d . . .
H5A H -0.1508 0.4570 0.0645 0.081 Uiso 1 1 calc R . .
C6 C 0.0843(3) 0.2132(3) 0.0100(2) 0.0584(10) Uani 1 1 d . . .
H6A H 0.1171 0.1891 0.0609 0.070 Uiso 1 1 calc R . .
H6B H 0.0538 0.1579 -0.0194 0.070 Uiso 1 1 calc R . .
C7 C 0.2163(3) 0.3162(3) 0.0015(2) 0.0612(10) Uani 1 1 d . . .
C8 C 0.2658(2) 0.3392(3) -0.06048(18) 0.0448(8) Uani 1 1 d . . .
C9 C 0.3389(2) 0.3987(3) -0.05653(18) 0.0477(8) Uani 1 1 d . . .
H9A H 0.3671 0.4313 -0.0106 0.057 Uiso 1 1 calc R . .
C10 C 0.3672(2) 0.4062(2) -0.12641(17) 0.0387(7) Uani 1 1 d . . .
C11 C 0.3259(2) 0.3557(2) -0.19421(17) 0.0374(7) Uani 1 1 d . . .
C12 C 0.2531(2) 0.2953(2) -0.19768(18) 0.0413(7) Uani 1 1 d . . .
H12A H 0.2252 0.2618 -0.2432 0.050 Uiso 1 1 calc R . .
C13 C 0.2250(2) 0.2888(2) -0.12805(18) 0.0412(7) Uani 1 1 d . . .
C14 C 0.1481(2) 0.2322(3) -0.1110(2) 0.0488(8) Uani 1 1 d . . .
C15 C 0.4404(2) 0.4668(2) -0.14459(18) 0.0413(7) Uani 1 1 d . . .
C16 C 0.3715(2) 0.3841(2) -0.25817(18) 0.0409(7) Uani 1 1 d . . .
C17 C 0.5003(2) 0.4930(2) -0.2652(2) 0.0450(8) Uani 1 1 d . . .
H17A H 0.5080 0.4497 -0.3074 0.054 Uiso 1 1 calc R . .
H17B H 0.5579 0.5007 -0.2288 0.054 Uiso 1 1 calc R . .
C18 C 0.4678(2) 0.5917(2) -0.29923(18) 0.0395(7) Uani 1 1 d . . .
C19 C 0.3907(2) 0.6017(3) -0.35726(19) 0.0501(8) Uani 1 1 d . . .
H19A H 0.3586 0.5464 -0.3786 0.060 Uiso 1 1 calc R . .
C20 C 0.3616(2) 0.6936(3) -0.3834(2) 0.0574(9) Uani 1 1 d . . .
H20A H 0.3098 0.7015 -0.4226 0.069 Uiso 1 1 calc R . .
C21 C 0.4100(2) 0.7734(3) -0.3508(2) 0.0524(9) Uani 1 1 d . . .
H21A H 0.3896 0.8357 -0.3681 0.063 Uiso 1 1 calc R . .
C22 C 0.5126(2) 0.6757(2) -0.27062(18) 0.0419(7) Uani 1 1 d . . .
H22A H 0.5651 0.6696 -0.2318 0.050 Uiso 1 1 calc R . .
C23 C -0.0937(2) 0.3753(2) 0.42213(19) 0.0506(9) Uani 1 1 d . . .
H23A H -0.0729 0.3130 0.4136 0.061 Uiso 1 1 calc R . .
C24 C -0.1145(2) 0.3932(2) 0.49341(18) 0.0452(8) Uani 1 1 d . . .
C25 C -0.1462(3) 0.4853(3) 0.5048(2) 0.0574(9) Uani 1 1 d . . .
H25A H -0.1618 0.5007 0.5519 0.069 Uiso 1 1 calc R . .
C26 C -0.1544(3) 0.5540(3) 0.4459(2) 0.0642(11) Uani 1 1 d . . .
H26A H -0.1758 0.6165 0.4528 0.077 Uiso 1 1 calc R . .
C27 C -0.1310(2) 0.5301(3) 0.3770(2) 0.0548(9) Uani 1 1 d . . .
H27A H -0.1361 0.5775 0.3378 0.066 Uiso 1 1 calc R . .
C28 C -0.1037(3) 0.3179(3) 0.5581(2) 0.0664(11) Uani 1 1 d . . .
H28A H -0.0622 0.3430 0.6045 0.080 Uiso 1 1 calc R . .
H28B H -0.1607 0.3084 0.5717 0.080 Uiso 1 1 calc R . .
C29 C 0.0160(3) 0.1919(3) 0.5638(2) 0.0575(10) Uani 1 1 d . . .
C30 C 0.0181(2) 0.0894(2) 0.53359(19) 0.0490(8) Uani 1 1 d . . .
C31 C 0.0884(2) 0.0250(3) 0.5422(2) 0.0533(9) Uani 1 1 d . . .
H31A H 0.1458 0.0411 0.5697 0.064 Uiso 1 1 calc R . .
C32 C -0.0672(2) 0.0657(2) 0.49315(19) 0.0480(8) Uani 1 1 d . . .
C33 C -0.1261(3) 0.1517(3) 0.4964(2) 0.0531(9) Uani 1 1 d . . .
O13 O 0.2361(5) 0.5758(6) 0.3264(4) 0.126(2) Uani 0.60 1 d PDU A 1
H14A H 0.1897 0.5496 0.3312 0.189 Uiso 0.60 1 calc PR A 1
C35 C 0.2486(12) 0.4362(9) 0.2494(10) 0.158(7) Uani 0.60 1 d PDU A 1
H20B H 0.2585 0.4176 0.1989 0.237 Uiso 0.60 1 calc PR A 1
H20C H 0.1896 0.4169 0.2527 0.237 Uiso 0.60 1 calc PR A 1
H20D H 0.2916 0.4041 0.2904 0.237 Uiso 0.60 1 calc PR A 1
C34 C 0.2579(8) 0.5424(10) 0.2589(8) 0.162(5) Uani 0.60 1 d PDU A 1
H10A H 0.3190 0.5607 0.2600 0.195 Uiso 0.60 1 calc PR A 1
H10B H 0.2198 0.5743 0.2137 0.195 Uiso 0.60 1 calc PR A 1
O13' O 0.2387(16) 0.481(2) 0.3259(15) 0.300 Uiso 0.40 1 d PD B 2
H13' H 0.2424 0.4564 0.3695 0.450 Uiso 0.40 1 calc PR B 2
C34' C 0.2845(13) 0.4334(13) 0.2890(8) 0.123(7) Uani 0.40 1 d PDU B 2
H34A H 0.2707 0.3638 0.2867 0.147 Uiso 0.40 1 calc PR B 2
H34B H 0.3480 0.4435 0.3087 0.147 Uiso 0.40 1 calc PR B 2
C35' C 0.2460(10) 0.4878(13) 0.2088(7) 0.096(4) Uani 0.40 1 d PDU B 2
H35A H 0.2662 0.4554 0.1671 0.145 Uiso 0.40 1 calc PR B 2
H35B H 0.2664 0.5547 0.2128 0.145 Uiso 0.40 1 calc PR B 2
H35C H 0.1821 0.4867 0.1976 0.145 Uiso 0.40 1 calc PR B 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.05839(16) 0.04250(15) 0.04191(14) 0.00283(11) 0.01836(10) 0.00713(13)
O1 0.127(3) 0.148(3) 0.0513(17) -0.0362(19) 0.0468(17) -0.070(2)
O2 0.0787(18) 0.0667(18) 0.0617(16) -0.0183(14) 0.0317(14) -0.0351(15)
O3 0.0548(14) 0.0581(16) 0.0520(13) -0.0057(12) 0.0118(11) -0.0130(13)
O4 0.0778(17) 0.0526(15) 0.0425(13) -0.0072(11) 0.0272(12) -0.0110(13)
O5 0.104(2) 0.0500(17) 0.093(2) -0.0109(16) 0.0160(19) -0.0120(17)
O6 0.0708(19) 0.0662(19) 0.0807(19) 0.0168(15) 0.0260(15) 0.0179(15)
O7 0.0595(17) 0.0646(18) 0.101(2) -0.0056(16) 0.0119(15) 0.0031(15)
O8 0.074(2) 0.097(3) 0.081(2) 0.0265(19) 0.0227(16) 0.0259(18)
O9 0.0456(17) 0.171(4) 0.083(2) -0.027(2) 0.0173(15) -0.002(2)
O10 0.092(2) 0.082(2) 0.078(2) 0.0179(18) 0.0036(16) -0.0211(18)
O11 0.150(3) 0.073(2) 0.077(2) 0.0035(17) 0.025(2) -0.048(2)
O12 0.089(2) 0.073(2) 0.082(2) 0.0022(17) 0.0074(18) -0.0020(17)
N1 0.0622(19) 0.067(2) 0.0429(16) 0.0033(14) 0.0199(14) 0.0091(16)
N2 0.0638(19) 0.062(2) 0.0481(16) -0.0089(14) 0.0307(14) -0.0186(16)
N3 0.0470(15) 0.0336(14) 0.0416(13) 0.0028(12) 0.0190(11) -0.0007(12)
N4 0.0486(16) 0.0388(16) 0.0462(15) 0.0062(12) 0.0121(12) -0.0026(13)
N5 0.0663(18) 0.0353(15) 0.0431(15) 0.0029(12) 0.0222(13) 0.0051(14)
N6 0.082(2) 0.0388(17) 0.0489(16) 0.0091(13) 0.0293(15) 0.0090(16)
N7 0.047(2) 0.097(3) 0.0536(19) -0.017(2) 0.0118(15) 0.010(2)
N8 0.095(3) 0.056(2) 0.0440(17) 0.0033(16) 0.0230(18) -0.010(2)
C1 0.055(2) 0.061(2) 0.0431(18) 0.0058(17) 0.0174(15) -0.0001(18)
C2 0.059(2) 0.052(2) 0.0467(19) -0.0029(16) 0.0245(16) -0.0134(17)
C3 0.089(3) 0.083(3) 0.041(2) 0.000(2) 0.024(2) -0.007(3)
C4 0.094(3) 0.093(4) 0.048(2) 0.014(2) 0.012(2) 0.015(3)
C5 0.073(3) 0.078(3) 0.052(2) 0.006(2) 0.0175(19) 0.018(2)
C6 0.074(2) 0.058(2) 0.055(2) -0.0059(18) 0.0372(18) -0.013(2)
C7 0.070(2) 0.075(3) 0.045(2) -0.0115(19) 0.0278(18) -0.019(2)
C8 0.0489(19) 0.050(2) 0.0386(16) -0.0045(15) 0.0164(14) -0.0031(16)
C9 0.0507(19) 0.055(2) 0.0378(16) -0.0068(16) 0.0117(14) -0.0069(18)
C10 0.0433(17) 0.0345(16) 0.0400(16) 0.0013(14) 0.0131(13) 0.0006(14)
C11 0.0450(17) 0.0319(16) 0.0378(16) 0.0012(13) 0.0148(13) 0.0034(14)
C12 0.0525(19) 0.0351(17) 0.0389(16) -0.0059(14) 0.0159(14) -0.0054(15)
C13 0.0467(18) 0.0392(18) 0.0413(16) -0.0035(14) 0.0174(14) -0.0053(15)
C14 0.059(2) 0.046(2) 0.0476(18) -0.0046(16) 0.0254(16) -0.0068(17)
C15 0.0393(17) 0.0419(18) 0.0443(17) 0.0040(15) 0.0126(14) 0.0029(15)
C16 0.0536(19) 0.0313(17) 0.0416(17) 0.0002(13) 0.0186(14) 0.0049(14)
C17 0.0464(18) 0.0393(18) 0.0552(19) 0.0047(15) 0.0242(15) 0.0024(15)
C18 0.0432(17) 0.0379(17) 0.0427(16) 0.0021(14) 0.0207(13) 0.0004(14)
C19 0.054(2) 0.046(2) 0.0497(19) -0.0036(17) 0.0106(15) -0.0062(17)
C20 0.054(2) 0.056(2) 0.055(2) 0.0051(18) -0.0016(17) -0.0008(19)
C21 0.059(2) 0.044(2) 0.054(2) 0.0095(16) 0.0113(17) 0.0047(17)
C22 0.0414(17) 0.0443(19) 0.0410(16) 0.0073(14) 0.0114(13) -0.0015(15)
C23 0.076(2) 0.0328(18) 0.0492(19) 0.0018(15) 0.0274(17) 0.0093(16)
C24 0.062(2) 0.0360(18) 0.0433(17) -0.0007(15) 0.0240(15) 0.0011(16)
C25 0.084(3) 0.043(2) 0.056(2) -0.0061(17) 0.0386(19) 0.0049(19)
C26 0.098(3) 0.0331(19) 0.072(3) -0.0007(18) 0.042(2) 0.014(2)
C27 0.078(3) 0.0361(19) 0.057(2) 0.0072(16) 0.0280(18) 0.0097(18)
C28 0.114(3) 0.043(2) 0.053(2) 0.0054(17) 0.044(2) 0.015(2)
C29 0.085(3) 0.040(2) 0.052(2) 0.0060(17) 0.024(2) -0.006(2)
C30 0.066(2) 0.0375(19) 0.0473(18) 0.0054(15) 0.0203(16) 0.0002(17)
C31 0.056(2) 0.049(2) 0.057(2) 0.0042(17) 0.0163(17) -0.0040(18)
C32 0.060(2) 0.0391(18) 0.0482(19) 0.0087(15) 0.0196(17) 0.0010(16)
C33 0.070(3) 0.044(2) 0.051(2) 0.0123(17) 0.0270(18) 0.0082(19)
O13 0.106(4) 0.158(6) 0.109(4) -0.053(4) 0.012(4) 0.010(4)
C35 0.154(9) 0.134(9) 0.183(11) -0.005(8) 0.032(8) 0.012(8)
C34 0.111(8) 0.204(13) 0.198(12) -0.035(11) 0.088(9) -0.008(9)
C34' 0.172(14) 0.129(12) 0.082(9) -0.039(8) 0.059(9) -0.097(11)
C35' 0.108(8) 0.108(8) 0.073(6) -0.024(6) 0.018(6) 0.020(7)
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
Cd1 N4 2.318(3) 4_655 ?
Cd1 N1 2.327(3) . ?
Cd1 N5 2.344(3) . ?
Cd1 O8 2.358(3) . ?
Cd1 O10 2.383(3) . ?
Cd1 O7 2.453(3) . ?
Cd1 O12 2.478(3) . ?
O1 C7 1.204(4) . ?
O2 C14 1.192(4) . ?
O3 C15 1.203(4) . ?
O4 C16 1.204(4) . ?
O5 C29 1.205(4) . ?
O6 C33 1.200(4) . ?
O7 N7 1.255(4) . ?
O8 N7 1.252(5) . ?
O9 N7 1.210(4) . ?
O10 N8 1.262(4) . ?
O11 N8 1.236(4) . ?
O12 N8 1.229(4) . ?
N1 C5 1.329(5) . ?
N1 C1 1.341(4) . ?
N2 C7 1.378(5) . ?
N2 C14 1.399(4) . ?
N2 C6 1.463(4) . ?
N3 C16 1.378(4) . ?
N3 C15 1.395(4) . ?
N3 C17 1.455(4) . ?
N4 C21 1.335(4) . ?
N4 C22 1.336(4) . ?
N4 Cd1 2.318(3) 4_665 ?
N5 C27 1.329(4) . ?
N5 C23 1.335(4) . ?
N6 C33 1.378(5) . ?
N6 C29 1.392(5) . ?
N6 C28 1.449(4) . ?
C1 C2 1.383(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.376(5) . ?
C2 C6 1.511(5) . ?
C3 C4 1.365(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(6) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.490(5) . ?
C8 C9 1.377(5) . ?
C8 C13 1.382(4) . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.387(4) . ?
C10 C15 1.489(4) . ?
C11 C12 1.382(4) . ?
C11 C16 1.496(4) . ?
C12 C13 1.379(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.499(4) . ?
C17 C18 1.507(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C22 1.369(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.371(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.365(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.372(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.376(5) . ?
C24 C28 1.503(5) . ?
C25 C26 1.371(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.369(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.494(5) . ?
C30 C31 1.375(5) . ?
C30 C32 1.379(5) . ?
C31 C32 1.385(5) 3_556 ?
C31 H31A 0.9300 . ?
C32 C31 1.385(5) 3_556 ?
C32 C33 1.489(5) . ?
O13 C34 1.370(9) . ?
O13 H14A 0.8200 . ?
C35 C34 1.459(9) . ?
C35 H20B 0.9600 . ?
C35 H20C 0.9600 . ?
C35 H20D 0.9600 . ?
C34 H10A 0.9700 . ?
C34 H10B 0.9700 . ?
O13' C34' 1.242(18) . ?
O13' H13' 0.8200 . ?
C34' C35' 1.571(16) . ?
C34' H34A 0.9700 . ?
C34' H34B 0.9700 . ?
C35' H35A 0.9600 . ?
C35' H35B 0.9600 . ?
C35' H35C 0.9600 . ?