#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100571.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_4100571
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C289 H244 Cd32 N2 P2 S52'
_chemical_formula_weight         9070.72
_chemical_name_common            COV-2CdS-TMDPy
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3539(8)
_cell_length_b                   34.5150(10)
_cell_length_c                   73.258(2)
_cell_measurement_temperature    150(2)
_cell_volume                     66636(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.808
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4100571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, 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
C1 C 0.0146(13) 0.7154(10) 0.2605(6) 0.125(13) Uani 1 1 d . . .
C2 C 0.0000 0.7500 0.2498(6) 0.123(19) Uani 1 2 d S . .
N11 N 0.1547(7) 0.7285(7) 0.2903(3) 0.097(8) Uani 1 1 d G . .
C12 C 0.1451(10) 0.7532(6) 0.2757(4) 0.112(11) Uani 1 1 d G . .
C13 C 0.0995(13) 0.7503(8) 0.2662(3) 0.118(12) Uani 1 1 d G . .
C14 C 0.0637(8) 0.7229(10) 0.2713(4) 0.126(14) Uani 1 1 d G . .
C15 C 0.0734(10) 0.6982(7) 0.2859(5) 0.18(2) Uani 1 1 d G . .
C16 C 0.1189(12) 0.7010(7) 0.2954(3) 0.152(17) Uani 1 1 d G . .
C11P C 0.0961(11) 0.7658(6) 0.4354(5) 0.068(15) Uani 0.50 1 d PGD . .
C12P C 0.1242(17) 0.7763(10) 0.4201(4) 0.089(18) Uani 0.50 1 d PGD . .
C13P C 0.1757(16) 0.7676(12) 0.4193(5) 0.12(3) Uani 0.50 1 d PGD . .
C14P C 0.1990(11) 0.7486(10) 0.4338(6) 0.13(3) Uani 0.50 1 d PGD . .
C15P C 0.1708(15) 0.7382(10) 0.4491(5) 0.080(17) Uani 0.50 1 d PGD . .
C16P C 0.1194(15) 0.7468(10) 0.4499(4) 0.10(2) Uani 0.50 1 d PGD . .
C21P C 0.0491(14) 0.861(2) 0.4279(5) 0.14(3) Uani 0.50 1 d PGD . .
C22P C 0.031(2) 0.8984(17) 0.4278(6) 0.11(3) Uani 0.50 1 d PGD . .
C23P C -0.018(3) 0.9060(13) 0.4340(6) 0.14(3) Uani 0.50 1 d PGD . .
C24P C -0.0485(15) 0.876(2) 0.4404(6) 0.10(2) Uani 0.50 1 d PGD . .
C25P C -0.030(2) 0.8382(16) 0.4405(5) 0.10(2) Uani 0.50 1 d PGD . .
C26P C 0.019(2) 0.8306(13) 0.4342(4) 0.10(2) Uani 0.50 1 d PGD . .
C31P C 0.012(2) 0.7677(15) 0.4597(7) 0.18(2) Uani 1 1 d . . .
C32P C 0.025(2) 0.7875(16) 0.4753(8) 0.20(2) Uani 1 1 d . . .
C33P C 0.003(3) 0.7733(18) 0.4933(8) 0.27(4) Uani 1 1 d . . .
C43P C 0.016(2) 0.7355(14) 0.4143(5) 0.17(3) Uani 1 1 d . . .
C1A C 0.5945(10) 0.8251(9) 0.4732(3) 0.093(10) Uani 1 1 d G . .
C2A C 0.6284(11) 0.8546(7) 0.4775(4) 0.141(15) Uani 1 1 d G . .
C3A C 0.6521(11) 0.8552(9) 0.4944(5) 0.175(19) Uani 1 1 d G . .
C4A C 0.6420(15) 0.8263(12) 0.5071(3) 0.20(2) Uani 1 1 d G . .
C5A C 0.6081(17) 0.7968(10) 0.5029(4) 0.28(4) Uani 1 1 d G . .
C6A C 0.5843(13) 0.7962(8) 0.4859(5) 0.25(3) Uani 1 1 d G . .
C1B C 0.6195(14) 0.6983(15) 0.4729(6) 0.22(3) Uani 1 1 d G . .
C2B C 0.6167(13) 0.6858(15) 0.4909(6) 0.24(3) Uani 1 1 d G . .
C3B C 0.661(2) 0.6750(18) 0.5001(4) 0.31(5) Uani 1 1 d G . .
C4B C 0.7073(14) 0.6767(18) 0.4913(7) 0.33(5) Uani 1 1 d G . .
C5B C 0.7100(14) 0.6892(18) 0.4733(7) 0.46(8) Uani 1 1 d G . .
C6B C 0.666(2) 0.7000(18) 0.4641(4) 0.30(5) Uani 1 1 d G . .
C1C C 0.7187(11) 0.6427(8) 0.4318(4) 0.114(12) Uani 1 1 d G . .
C2C C 0.7152(11) 0.6365(10) 0.4505(5) 0.19(2) Uani 1 1 d G . .
C3C C 0.7590(16) 0.6345(10) 0.4610(3) 0.179(19) Uani 1 1 d G . .
C4C C 0.8063(12) 0.6388(10) 0.4529(5) 0.19(2) Uani 1 1 d G . .
C5C C 0.8098(10) 0.6450(11) 0.4341(5) 0.20(2) Uani 1 1 d G . .
C6C C 0.7660(15) 0.6470(10) 0.4236(3) 0.18(2) Uani 1 1 d G . .
C1D C 0.5694(10) 0.5932(7) 0.4815(3) 0.108(11) Uani 1 1 d G . .
C2D C 0.5973(8) 0.5803(7) 0.4964(4) 0.132(13) Uani 1 1 d G . .
C3D C 0.5798(11) 0.5871(7) 0.5140(3) 0.110(11) Uani 1 1 d G . .
C4D C 0.5344(11) 0.6068(7) 0.5167(3) 0.115(12) Uani 1 1 d G . .
C5D C 0.5065(8) 0.6197(7) 0.5018(4) 0.127(13) Uani 1 1 d G . .
C6D C 0.5240(10) 0.6129(7) 0.4842(3) 0.119(12) Uani 1 1 d G . .
Cd1 Cd 0.50723(6) 0.69114(4) 0.39622(2) 0.0453(5) Uani 1 1 d . . .
Cd2 Cd 0.42283(6) 0.74577(4) 0.35810(2) 0.0424(5) Uani 1 1 d . . .
Cd3 Cd 0.57897(7) 0.75750(5) 0.43611(2) 0.0618(6) Uani 1 1 d . . .
Cd4 Cd 0.66171(7) 0.70053(5) 0.39887(2) 0.0549(5) Uani 1 1 d . . .
Cd6 Cd 0.58735(7) 0.63685(5) 0.35480(2) 0.0521(5) Uani 1 1 d . . .
Cd7 Cd 0.35149(7) 0.68641(5) 0.39845(2) 0.0575(5) Uani 1 1 d . . .
Cd8 Cd 0.49853(7) 0.68785(5) 0.31910(2) 0.0543(5) Uani 1 1 d . . .
Cd9 Cd 0.53276(7) 0.57337(5) 0.39534(2) 0.0639(6) Uani 1 1 d . . .
Cd10 Cd 0.30739(7) 0.67565(5) 0.34302(2) 0.0616(6) Uani 1 1 d . . .
Cd11 Cd 0.58472(9) 0.64357(6) 0.43942(2) 0.0810(7) Uani 1 1 d . . .
Cd12 Cd 0.53010(9) 0.53412(7) 0.44766(3) 0.0920(8) Uani 1 1 d . . .
Cd13 Cd 0.43326(8) 0.62142(6) 0.43329(3) 0.0782(7) Uani 1 1 d . . .
Cd14 Cd 0.37293(8) 0.75250(5) 0.30462(2) 0.0655(6) Uani 1 1 d . . .
Cd15 Cd 0.22744(9) 0.73354(6) 0.30759(3) 0.0911(8) Uani 1 1 d . . .
Cd16 Cd 0.28443(7) 0.79421(5) 0.34765(2) 0.0620(6) Uani 1 1 d . . .
C1E C 0.7680(10) 0.6534(5) 0.3794(3) 0.073(8) Uani 1 1 d G . .
C2E C 0.8205(9) 0.6491(7) 0.3791(3) 0.124(13) Uani 1 1 d G . .
C3E C 0.8418(7) 0.6123(9) 0.3781(4) 0.146(15) Uani 1 1 d G . .
C4E C 0.8107(12) 0.5798(6) 0.3774(3) 0.119(12) Uani 1 1 d G . .
C5E C 0.7583(11) 0.5841(6) 0.3777(3) 0.095(10) Uani 1 1 d G . .
C6E C 0.7369(6) 0.6209(8) 0.3787(3) 0.083(9) Uani 1 1 d G . .
C1F C 0.6105(6) 0.5038(7) 0.4163(2) 0.074(8) Uani 1 1 d G . .
C2F C 0.6449(9) 0.5339(5) 0.4185(2) 0.078(8) Uani 1 1 d G . .
C3F C 0.6966(8) 0.5261(6) 0.4194(2) 0.077(8) Uani 1 1 d G . .
C4F C 0.7138(6) 0.4882(7) 0.4180(3) 0.090(9) Uani 1 1 d G . .
C5F C 0.6794(10) 0.4581(5) 0.4157(3) 0.097(10) Uani 1 1 d G . .
C6F C 0.6277(9) 0.4659(6) 0.4148(2) 0.079(8) Uani 1 1 d G . .
C1G C 0.6954(10) 0.6091(5) 0.3284(3) 0.070(8) Uani 1 1 d G . .
C2G C 0.7477(10) 0.6059(7) 0.3305(3) 0.100(10) Uani 1 1 d G . .
C3G C 0.7723(7) 0.5719(10) 0.3256(3) 0.107(11) Uani 1 1 d G . .
C4G C 0.7446(13) 0.5409(6) 0.3186(3) 0.132(14) Uani 1 1 d G . .
C5G C 0.6924(13) 0.5441(6) 0.3165(4) 0.178(19) Uani 1 1 d G . .
C6G C 0.6678(7) 0.5782(8) 0.3214(4) 0.121(13) Uani 1 1 d G . .
C1H C 0.6027(11) 0.5367(6) 0.3625(3) 0.086(9) Uani 1 1 d G . .
C2H C 0.6345(9) 0.5060(10) 0.3669(3) 0.141(15) Uani 1 1 d G . .
C3H C 0.6318(12) 0.4716(8) 0.3571(5) 0.170(19) Uani 1 1 d G . .
C4H C 0.5972(14) 0.4679(7) 0.3429(5) 0.17(2) Uani 1 1 d G . .
C5H C 0.5653(11) 0.4986(10) 0.3385(3) 0.145(15) Uani 1 1 d G . .
C6H C 0.5681(9) 0.5330(7) 0.3483(4) 0.126(13) Uani 1 1 d G . .
C1I C 0.4444(8) 0.5240(5) 0.3671(3) 0.060(7) Uani 1 1 d G . .
C2I C 0.4633(9) 0.4907(8) 0.3753(3) 0.149(16) Uani 1 1 d G . .
C3I C 0.4601(11) 0.4553(5) 0.3664(5) 0.161(18) Uani 1 1 d G . .
C4I C 0.4380(11) 0.4533(7) 0.3492(4) 0.126(13) Uani 1 1 d G . .
C5I C 0.4191(10) 0.4866(10) 0.3409(3) 0.148(17) Uani 1 1 d G . .
C6I C 0.4224(9) 0.5220(7) 0.3499(3) 0.143(15) Uani 1 1 d G . .
C1J C 0.5860(9) 0.6621(7) 0.2826(3) 0.096(10) Uani 1 1 d G . .
C2J C 0.5836(10) 0.6256(9) 0.2905(3) 0.135(14) Uani 1 1 d G . .
C3J C 0.6025(11) 0.5936(6) 0.2813(4) 0.147(16) Uani 1 1 d G . .
C4J C 0.6238(11) 0.5980(7) 0.2641(4) 0.158(17) Uani 1 1 d G . .
C5J C 0.6263(9) 0.6345(9) 0.2561(3) 0.123(13) Uani 1 1 d G . .
C6J C 0.6074(9) 0.6666(6) 0.2653(3) 0.105(11) Uani 1 1 d G . .
C1K C 0.4181(10) 0.6614(7) 0.2833(3) 0.085(9) Uani 1 1 d G . .
C2K C 0.4595(9) 0.6371(8) 0.2804(3) 0.136(15) Uani 1 1 d G . .
C3K C 0.4669(10) 0.6202(8) 0.2634(4) 0.18(2) Uani 1 1 d G . .
C4K C 0.4329(13) 0.6274(9) 0.2492(3) 0.180(19) Uani 1 1 d G . .
C5K C 0.3916(11) 0.6516(9) 0.2521(3) 0.150(16) Uani 1 1 d G . .
C6K C 0.3842(9) 0.6686(7) 0.2691(4) 0.141(15) Uani 1 1 d G . .
C1L C 0.2344(13) 0.6316(7) 0.3089(3) 0.099(10) Uani 1 1 d G . .
C2L C 0.2792(11) 0.6299(8) 0.2990(4) 0.135(14) Uani 1 1 d G . .
C3L C 0.2866(11) 0.6003(11) 0.2864(4) 0.145(16) Uani 1 1 d G . .
C4L C 0.2493(16) 0.5724(8) 0.2838(4) 0.18(2) Uani 1 1 d G . .
C5L C 0.2045(12) 0.5741(8) 0.2937(5) 0.142(16) Uani 1 1 d G . .
C6L C 0.1970(9) 0.6037(10) 0.3063(4) 0.18(2) Uani 1 1 d G . .
C1M C 0.1554(12) 0.7688(11) 0.3397(5) 0.170(19) Uani 1 1 d G . .
C2M C 0.1618(11) 0.7420(10) 0.3537(5) 0.119(13) Uani 1 1 d G . .
C3M C 0.1200(17) 0.7288(10) 0.3634(5) 0.19(2) Uani 1 1 d G . .
C4M C 0.0717(13) 0.7422(13) 0.3591(6) 0.34(6) Uani 1 1 d G . .
C5M C 0.0653(11) 0.7690(12) 0.3451(6) 0.20(2) Uani 1 1 d G . .
C6M C 0.1071(17) 0.7823(10) 0.3354(5) 0.30(4) Uani 1 1 d G . .
C1N C 0.2756(7) 0.7949(5) 0.2773(3) 0.060(7) Uani 1 1 d G . .
C2N C 0.2733(8) 0.8265(7) 0.28898(19) 0.079(8) Uani 1 1 d G . .
C3N C 0.2573(8) 0.8624(6) 0.2825(3) 0.108(11) Uani 1 1 d G . .
C4N C 0.2435(9) 0.8666(5) 0.2643(4) 0.128(13) Uani 1 1 d G . .
C5N C 0.2458(9) 0.8350(7) 0.2526(2) 0.130(14) Uani 1 1 d G . .
C6N C 0.2618(9) 0.7991(6) 0.2590(3) 0.102(11) Uani 1 1 d G . .
C1P C 0.3079(7) 0.6215(7) 0.4329(2) 0.077(8) Uani 1 1 d G . .
C2P C 0.2978(8) 0.5862(6) 0.4413(3) 0.094(10) Uani 1 1 d G . .
C3P C 0.2636(10) 0.5843(6) 0.4557(3) 0.119(12) Uani 1 1 d G . .
C4P C 0.2396(9) 0.6178(9) 0.4618(3) 0.160(18) Uani 1 1 d G . .
C5P C 0.2498(11) 0.6531(7) 0.4534(4) 0.162(19) Uani 1 1 d G . .
C6P C 0.2840(10) 0.6549(6) 0.4390(4) 0.170(19) Uani 1 1 d G . .
C1Q C 0.2264(7) 0.6705(7) 0.3834(3) 0.087(9) Uani 1 1 d G . .
C2Q C 0.1997(11) 0.6424(8) 0.3738(3) 0.110(11) Uani 1 1 d G . .
C3Q C 0.1568(10) 0.6255(6) 0.3814(4) 0.135(14) Uani 1 1 d G . .
C4Q C 0.1406(8) 0.6366(8) 0.3987(5) 0.134(14) Uani 1 1 d G . .
C5Q C 0.1673(11) 0.6646(9) 0.4083(3) 0.18(2) Uani 1 1 d G . .
C6Q C 0.2102(10) 0.6816(7) 0.4007(3) 0.149(16) Uani 1 1 d G . .
C1R C 0.4030(8) 0.5239(6) 0.4416(4) 0.082(9) Uani 1 1 d G . .
C2R C 0.3742(10) 0.4988(8) 0.4521(2) 0.111(12) Uani 1 1 d G . .
C3R C 0.3441(8) 0.4709(6) 0.4438(4) 0.114(12) Uani 1 1 d G . .
C4R C 0.3429(8) 0.4681(6) 0.4249(4) 0.106(11) Uani 1 1 d G . .
C5R C 0.3717(10) 0.4933(8) 0.4143(2) 0.104(11) Uani 1 1 d G . .
C6R C 0.4018(8) 0.5212(6) 0.4227(4) 0.097(10) Uani 1 1 d G . .
C1S C 0.3186(7) 0.5837(5) 0.3519(3) 0.067(7) Uani 1 1 d G . .
C2S C 0.2922(9) 0.5541(7) 0.3431(2) 0.107(11) Uani 1 1 d G . .
C3S C 0.2636(9) 0.5281(6) 0.3533(4) 0.153(17) Uani 1 1 d G . .
C4S C 0.2613(9) 0.5315(6) 0.3722(4) 0.153(16) Uani 1 1 d G . .
C5S C 0.2877(9) 0.5610(7) 0.3809(2) 0.097(10) Uani 1 1 d G . .
C6S C 0.3163(7) 0.5871(5) 0.3708(3) 0.065(7) Uani 1 1 d G . .
P1 P 0.0319(8) 0.7768(5) 0.4363(3) 0.238(8) Uani 1 1 d D . .
S1 S 0.4280(2) 0.68456(15) 0.37710(7) 0.0422(15) Uani 1 1 d . . .
S2 S 0.5000 0.7500 0.41646(10) 0.049(2) Uani 1 2 d S . .
S3 S 0.6605(2) 0.75779(17) 0.41939(8) 0.0540(17) Uani 1 1 d . . .
S4 S 0.5868(2) 0.69380(15) 0.37702(7) 0.0411(14) Uani 1 1 d . . .
S5 S 0.5000 0.7500 0.33763(10) 0.041(2) Uani 1 2 d S . .
S6 S 0.5158(3) 0.63107(18) 0.41609(8) 0.0617(18) Uani 1 1 d . . .
S7 S 0.3456(2) 0.74206(16) 0.33750(8) 0.0521(16) Uani 1 1 d . . .
S8 S 0.4470(2) 0.56801(18) 0.37946(9) 0.0601(18) Uani 1 1 d . . .
S9 S 0.5114(2) 0.62620(16) 0.33549(8) 0.0489(16) Uani 1 1 d . . .
S10 S 0.6622(3) 0.63958(18) 0.41844(8) 0.0620(18) Uani 1 1 d . . .
S11 S 0.6094(2) 0.57911(18) 0.37518(8) 0.0600(18) Uani 1 1 d . . .
S12 S 0.5613(3) 0.8204(2) 0.45401(10) 0.083(2) Uani 1 1 d . . .
S13 S 0.4406(3) 0.5600(2) 0.45282(10) 0.089(3) Uani 1 1 d . . .
S14 S 0.3528(3) 0.62060(18) 0.41454(9) 0.067(2) Uani 1 1 d . . .
S15 S 0.5698(3) 0.7019(2) 0.45895(9) 0.087(2) Uani 1 1 d . . .
S16 S 0.7441(2) 0.70152(17) 0.38004(8) 0.0580(17) Uani 1 1 d . . .
S17 S 0.2795(3) 0.69451(18) 0.37514(9) 0.0664(19) Uani 1 1 d . . .
S18 S 0.4089(3) 0.68325(19) 0.30533(9) 0.070(2) Uani 1 1 d . . .
S19 S 0.2056(3) 0.7910(2) 0.32717(11) 0.083(2) Uani 1 1 d . . .
S20 S 0.2949(3) 0.7491(2) 0.28418(10) 0.084(2) Uani 1 1 d . . .
S21 S 0.3564(2) 0.61464(18) 0.33831(9) 0.0608(18) Uani 1 1 d . . .
S22 S 0.2243(3) 0.6712(2) 0.32511(11) 0.084(2) Uani 1 1 d . . .
S23 S 0.6617(3) 0.65335(18) 0.33327(8) 0.0629(18) Uani 1 1 d . . .
S24 S 0.5591(3) 0.7049(2) 0.29289(9) 0.072(2) Uani 1 1 d . . .
S25 S 0.5435(3) 0.51268(19) 0.41517(9) 0.070(2) Uani 1 1 d . . .
S26 S 0.5936(3) 0.5828(2) 0.45883(10) 0.095(3) Uani 1 1 d . . .
S27 S 0.5420(5) 0.4743(3) 0.46660(14) 0.151(4) Uani 1 1 d . . .
Cd01 Cd 0.43823(7) 0.62443(5) 0.35690(2) 0.0524(5) Uani 1 1 d . . .
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
C1 C2 1.48(4) . ?
C1 C14 1.54(3) . ?
C2 C1 1.48(4) 6_464 ?
N11 C12 1.3900 . ?
N11 C16 1.3900 . ?
N11 Cd15 2.302(16) . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C11P C12P 1.3900 . ?
C11P C16P 1.3900 . ?
C11P P1 1.73(3) . ?
C12P C13P 1.3900 . ?
C13P C14P 1.3900 . ?
C14P C15P 1.3900 . ?
C15P C16P 1.3900 . ?
C21P C22P 1.3900 . ?
C21P C26P 1.3900 . ?
C22P C23P 1.3900 . ?
C23P C24P 1.3900 . ?
C24P C25P 1.3900 . ?
C25P C26P 1.3900 . ?
C26P P1 1.89(4) . ?
C31P C31P 1.37(10) 6_464 ?
C31P C32P 1.38(6) . ?
C31P P1 1.82(5) . ?
C32P C33P 1.52(7) . ?
C33P C33P 1.62(12) 6_464 ?
C43P C43P 1.30(9) 6_464 ?
C43P P1 2.08(6) 6_464 ?
C43P P1 2.19(5) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A S12 1.67(2) . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B S15 1.66(3) . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C S10 1.79(2) . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D S26 1.812(18) . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
Cd1 S2 2.523(5) . ?
Cd1 S1 2.524(6) . ?
Cd1 S4 2.527(6) . ?
Cd1 S6 2.543(6) . ?
Cd2 S4 2.517(5) 6_564 ?
Cd2 S5 2.531(5) . ?
Cd2 S1 2.534(5) . ?
Cd2 S7 2.537(6) . ?
Cd3 S3 2.473(7) . ?
Cd3 S2 2.544(5) . ?
Cd3 S15 2.557(8) . ?
Cd3 S12 2.578(7) . ?
Cd4 S3 2.483(6) . ?
Cd4 S10 2.546(6) . ?
Cd4 S4 2.551(5) . ?
Cd4 S16 2.573(7) . ?
Cd6 S9 2.478(6) . ?
Cd6 S4 2.552(5) . ?
Cd6 S11 2.557(6) . ?
Cd6 S23 2.579(6) . ?
Cd7 S3 2.483(6) 6_564 ?
Cd7 S1 2.553(6) . ?
Cd7 S14 2.559(6) . ?
Cd7 S17 2.568(7) . ?
Cd8 S9 2.467(6) . ?
Cd8 S5 2.539(4) . ?
Cd8 S24 2.565(7) . ?
Cd8 S18 2.572(7) . ?
Cd9 S11 2.509(6) . ?
Cd9 S6 2.545(7) . ?
Cd9 S8 2.549(7) . ?
Cd9 S25 2.565(6) . ?
Cd10 S21 2.495(7) . ?
Cd10 S7 2.536(6) . ?
Cd10 S17 2.549(7) . ?
Cd10 S22 2.558(7) . ?
Cd11 S15 2.501(8) . ?
Cd11 S6 2.531(7) . ?
Cd11 S26 2.546(7) . ?
Cd11 S10 2.559(7) . ?
Cd12 S26 2.507(10) . ?
Cd12 S27 2.508(8) . ?
Cd12 S25 2.517(7) . ?
Cd12 S13 2.551(8) . ?
Cd13 S12 2.522(8) 6_564 ?
Cd13 S14 2.526(8) . ?
Cd13 S6 2.536(7) . ?
Cd13 S13 2.565(7) . ?
Cd14 S24 2.472(8) 6_564 ?
Cd14 S7 2.540(6) . ?
Cd14 S20 2.547(7) . ?
Cd14 S18 2.572(7) . ?
Cd15 S22 2.506(8) . ?
Cd15 S19 2.514(8) . ?
Cd15 S20 2.528(9) . ?
Cd16 S16 2.494(6) 6_564 ?
Cd16 S7 2.528(6) . ?
Cd16 S23 2.530(7) 6_564 ?
Cd16 S19 2.565(7) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E S16 1.779(17) . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C1F S25 1.794(16) . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C5F C6F 1.3900 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C1G S23 1.803(17) . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C5G C6G 1.3900 . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C1H S11 1.74(2) . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3900 . ?
C4H C5H 1.3900 . ?
C5H C6H 1.3900 . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C1I S8 1.768(18) . ?
C2I C3I 1.3900 . ?
C3I C4I 1.3900 . ?
C4I C5I 1.3900 . ?
C5I C6I 1.3900 . ?
C1J C2J 1.3900 . ?
C1J C6J 1.3900 . ?
C1J S24 1.805(18) . ?
C2J C3J 1.3900 . ?
C3J C4J 1.3900 . ?
C4J C5J 1.3900 . ?
C5J C6J 1.3900 . ?
C1K C2K 1.3900 . ?
C1K C6K 1.3900 . ?
C1K S18 1.802(18) . ?
C2K C3K 1.3900 . ?
C3K C4K 1.3900 . ?
C4K C5K 1.3900 . ?
C5K C6K 1.3900 . ?
C1L C2L 1.3900 . ?
C1L C6L 1.3900 . ?
C1L S22 1.83(2) . ?
C2L C3L 1.3900 . ?
C3L C4L 1.3900 . ?
C4L C5L 1.3900 . ?
C5L C6L 1.3900 . ?
C1M C2M 1.3900 . ?
C1M C6M 1.3900 . ?
C1M S19 1.78(2) . ?
C2M C3M 1.3900 . ?
C3M C4M 1.3900 . ?
C4M C5M 1.3900 . ?
C5M C6M 1.3900 . ?
C1N C2N 1.3900 . ?
C1N C6N 1.3900 . ?
C1N S20 1.738(16) . ?
C2N C3N 1.3900 . ?
C3N C4N 1.3900 . ?
C4N C5N 1.3900 . ?
C5N C6N 1.3900 . ?
C1P C2P 1.3900 . ?
C1P C6P 1.3900 . ?
C1P S14 1.791(16) . ?
C2P C3P 1.3900 . ?
C3P C4P 1.3900 . ?
C4P C5P 1.3900 . ?
C5P C6P 1.3900 . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q S17 1.736(18) . ?
C2Q C3Q 1.3900 . ?
C3Q C4Q 1.3900 . ?
C4Q C5Q 1.3900 . ?
C5Q C6Q 1.3900 . ?
C1R C2R 1.3900 . ?
C1R C6R 1.3900 . ?
C1R S13 1.79(2) . ?
C2R C3R 1.3900 . ?
C3R C4R 1.3900 . ?
C4R C5R 1.3900 . ?
C5R C6R 1.3900 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S S21 1.768(16) . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
P1 C43P 2.08(6) 6_464 ?
P1 P1 2.50(4) 6_464 ?
S1 Cd01 2.563(6) . ?
S2 Cd1 2.522(5) 6_564 ?
S2 Cd3 2.544(5) 6_564 ?
S3 Cd7 2.482(6) 6_564 ?
S4 Cd2 2.517(5) 6_564 ?
S5 Cd2 2.531(5) 6_564 ?
S5 Cd8 2.539(4) 6_564 ?
S8 Cd01 2.564(6) . ?
S9 Cd01 2.487(6) . ?
S12 Cd13 2.522(8) 6_564 ?
S16 Cd16 2.494(6) 6_564 ?
S21 Cd01 2.572(6) . ?
S23 Cd16 2.530(7) 6_564 ?
S24 Cd14 2.472(8) 6_564 ?
