#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:57:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179041 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/03/4300383.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_4300383
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C45 H41 Cl Cu N5 P2 S'
_chemical_formula_weight         844.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.526(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.879(4)
_cell_length_b                   12.6148(15)
_cell_length_c                   22.867(3)
_cell_measurement_temperature    103(2)
_cell_volume                     8276.5(18)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.356
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Cu1 Cu 0.352568(9) 0.807946(19) 0.145269(12) 0.01365(6) Uani 1 1 d . . .
Cu2 Cu 0.143795(9) 1.214904(19) -0.152950(12) 0.01365(6) Uani 1 1 d . . .
Cl1 Cl 0.30072(2) 0.94768(4) 0.16834(2) 0.01831(12) Uani 1 1 d . . .
Cl2 Cl 0.18935(2) 1.06588(4) -0.17899(3) 0.02047(12) Uani 1 1 d . . .
S1 S 0.371453(19) 0.70147(4) 0.23201(2) 0.01503(11) Uani 1 1 d . . .
S2 S 0.125090(19) 1.31260(4) -0.24313(2) 0.01487(11) Uani 1 1 d . . .
P11 P 0.41838(2) 0.88180(4) 0.11856(3) 0.01387(12) Uani 1 1 d . . .
P12 P 0.30738(2) 0.69875(4) 0.08226(3) 0.01378(12) Uani 1 1 d . . .
P21 P 0.07963(2) 1.14246(4) -0.11924(3) 0.01396(12) Uani 1 1 d . . .
P22 P 0.19315(2) 1.32540(4) -0.09510(3) 0.01352(11) Uani 1 1 d . . .
N11 N 0.30650(7) 0.58643(14) 0.27733(9) 0.0177(4) Uani 1 1 d . . .
H11A H 0.2792 0.5791 0.2905 0.021 Uiso 1 1 calc R . .
H11B H 0.3259 0.5325 0.2786 0.021 Uiso 1 1 calc R . .
N12 N 0.28795(6) 0.75964(14) 0.25440(8) 0.0151(4) Uani 1 1 d . . .
H12B H 0.2968 0.8247 0.2474 0.018 Uiso 1 1 calc R . .
N13 N 0.24272(6) 0.73894(14) 0.26428(8) 0.0141(4) Uani 1 1 d . . .
N14 N 0.13814(7) 0.88149(14) 0.22775(9) 0.0176(4) Uani 1 1 d . . .
N21 N 0.18949(7) 1.41925(14) -0.29395(9) 0.0181(4) Uani 1 1 d . . .
H21A H 0.2167 1.4246 -0.3075 0.022 Uiso 1 1 calc R . .
H21B H 0.1700 1.4730 -0.2973 0.022 Uiso 1 1 calc R . .
N22 N 0.20843(6) 1.24912(13) -0.26396(8) 0.0141(4) Uani 1 1 d . . .
H22B H 0.1997 1.1862 -0.2528 0.017 Uiso 1 1 calc R . .
N23 N 0.25323(6) 1.26473(13) -0.27682(8) 0.0143(4) Uani 1 1 d . . .
N24 N 0.35495(7) 1.10658(14) -0.25010(9) 0.0172(4) Uani 1 1 d . . .
N1S N 0.42852(16) 0.8680(3) 0.38440(16) 0.0918(14) Uani 1 1 d . . .
N2S N -0.02554(16) 0.6959(3) -0.09416(16) 0.0782(12) Uani 1 1 d . . .
C11 C 0.31841(8) 0.67886(16) 0.25566(9) 0.0139(4) Uani 1 1 d . . .
C12 C 0.21472(8) 0.81599(16) 0.25145(10) 0.0168(5) Uani 1 1 d . . .
H12A H 0.2265 0.8829 0.2412 0.020 Uiso 1 1 calc R . .
C13 C 0.16452(8) 0.80163(16) 0.25250(10) 0.0156(4) Uani 1 1 d . . .
C14 C 0.14558(8) 0.70806(16) 0.27238(10) 0.0174(5) Uani 1 1 d . . .
H14A H 0.1652 0.6541 0.2905 0.021 Uiso 1 1 calc R . .
C15 C 0.09787(8) 0.69580(17) 0.26520(11) 0.0212(5) Uani 1 1 d . . .
H15A H 0.0840 0.6330 0.2781 0.025 Uiso 1 1 calc R . .
C16 C 0.07047(8) 0.77693(18) 0.23878(11) 0.0232(5) Uani 1 1 d . . .
H16A H 0.0375 0.7698 0.2326 0.028 Uiso 1 1 calc R . .
C17 C 0.09176(8) 0.86827(18) 0.22158(11) 0.0220(5) Uani 1 1 d . . .
H17A H 0.0727 0.9241 0.2046 0.026 Uiso 1 1 calc R . .
C21 C 0.17794(7) 1.33030(16) -0.26852(10) 0.0137(4) Uani 1 1 d . . .
C22 C 0.28060(8) 1.18685(16) -0.26318(10) 0.0158(4) Uani 1 1 d . . .
H22A H 0.2683 1.1233 -0.2488 0.019 Uiso 1 1 calc R . .
C23 C 0.33037(8) 1.19312(16) -0.26919(10) 0.0141(4) Uani 1 1 d . . .
C24 C 0.35077(8) 1.28368(16) -0.29005(10) 0.0163(5) Uani 1 1 d . . .
H24A H 0.3323 1.3431 -0.3035 0.020 Uiso 1 1 calc R . .
C25 C 0.39872(8) 1.28453(17) -0.29067(11) 0.0199(5) Uani 1 1 d . . .
H25A H 0.4138 1.3451 -0.3043 0.024 Uiso 1 1 calc R . .
C26 C 0.42445(8) 1.19559(17) -0.27115(10) 0.0192(5) Uani 1 1 d . . .
H26A H 0.4573 1.1942 -0.2713 0.023 Uiso 1 1 calc R . .
C27 C 0.40111(8) 1.10928(17) -0.25149(11) 0.0197(5) Uani 1 1 d . . .
H27A H 0.4188 1.0486 -0.2383 0.024 Uiso 1 1 calc R . .
C1A C 0.45287(8) 0.96404(16) 0.17328(10) 0.0161(5) Uani 1 1 d . . .
C2A C 0.45003(8) 0.94504(17) 0.23278(11) 0.0201(5) Uani 1 1 d . . .
H2AA H 0.4293 0.8925 0.2442 0.024 Uiso 1 1 calc R . .
C3A C 0.47740(8) 1.00255(18) 0.27567(11) 0.0234(5) Uani 1 1 d . . .
H3AA H 0.4755 0.9886 0.3162 0.028 Uiso 1 1 calc R . .
C4A C 0.50747(8) 1.08023(19) 0.25934(12) 0.0248(5) Uani 1 1 d . . .
H4AA H 0.5261 1.1194 0.2887 0.030 Uiso 1 1 calc R . .
C5A C 0.51030(8) 1.10071(18) 0.20023(12) 0.0224(5) Uani 1 1 d . . .
H5AA H 0.5308 1.1540 0.1891 0.027 Uiso 1 1 calc R . .
C6A C 0.48307(8) 1.04327(17) 0.15734(11) 0.0193(5) Uani 1 1 d . . .
H6AA H 0.4849 1.0578 0.1169 0.023 Uiso 1 1 calc R . .
C1B C 0.46119(8) 0.78484(16) 0.09927(10) 0.0155(4) Uani 1 1 d . . .
C2B C 0.50579(8) 0.77813(17) 0.12884(10) 0.0190(5) Uani 1 1 d . . .
H2BA H 0.5160 0.8291 0.1581 0.023 Uiso 1 1 calc R . .
C3B C 0.53578(9) 0.69689(18) 0.11580(11) 0.0236(5) Uani 1 1 d . . .
H3BA H 0.5660 0.6919 0.1369 0.028 Uiso 1 1 calc R . .
C4B C 0.52181(9) 0.62387(18) 0.07248(12) 0.0268(6) Uani 1 1 d . . .
H4BA H 0.5423 0.5688 0.0636 0.032 Uiso 1 1 calc R . .
C5B C 0.47752(10) 0.6313(2) 0.04195(12) 0.0308(6) Uani 1 1 d . . .
H5BA H 0.4679 0.5821 0.0115 0.037 Uiso 1 1 calc R . .
C6B C 0.44732(9) 0.71047(19) 0.05574(11) 0.0236(5) Uani 1 1 d . . .
H6BA H 0.4168 0.7141 0.0353 0.028 Uiso 1 1 calc R . .
C1C C 0.41033(8) 0.97088(17) 0.05500(11) 0.0186(5) Uani 1 1 d . . .
C2C C 0.43676(9) 0.9663(2) 0.00777(12) 0.0281(6) Uani 1 1 d . . .
H2CA H 0.4604 0.9140 0.0071 0.034 Uiso 1 1 calc R . .
C3C C 0.42872(10) 1.0381(2) -0.03837(13) 0.0391(7) Uani 1 1 d . . .
H3CA H 0.4468 1.0345 -0.0705 0.047 Uiso 1 1 calc R . .
C4C C 0.39459(10) 1.1143(2) -0.03777(13) 0.0370(7) Uani 1 1 d . . .
H4CA H 0.3894 1.1634 -0.0693 0.044 Uiso 1 1 calc R . .
C5C C 0.36787(9) 1.11964(19) 0.00859(12) 0.0284(6) Uani 1 1 d . . .
H5CA H 0.3440 1.1714 0.0086 0.034 Uiso 1 1 calc R . .
C6C C 0.37607(8) 1.04904(17) 0.05510(11) 0.0206(5) Uani 1 1 d . . .
H6CA H 0.3582 1.0539 0.0874 0.025 Uiso 1 1 calc R . .
C1D C 0.33884(8) 0.58155(16) 0.06037(10) 0.0163(5) Uani 1 1 d . . .
C2D C 0.36575(9) 0.52583(18) 0.10460(11) 0.0238(5) Uani 1 1 d . . .
H2DA H 0.3659 0.5473 0.1444 0.029 Uiso 1 1 calc R . .
C3D C 0.39249(10) 0.43890(19) 0.09111(12) 0.0279(6) Uani 1 1 d . . .
H3DA H 0.4105 0.4013 0.1217 0.033 Uiso 1 1 calc R . .
C4D C 0.39280(9) 0.40753(18) 0.03325(11) 0.0256(6) Uani 1 1 d . . .
H4DA H 0.4108 0.3480 0.0240 0.031 Uiso 1 1 calc R . .
C5D C 0.36683(9) 0.46316(19) -0.01107(11) 0.0255(5) Uani 1 1 d . . .
H5DA H 0.3673 0.4424 -0.0509 0.031 Uiso 1 1 calc R . .
C6D C 0.33996(8) 0.54939(18) 0.00240(11) 0.0206(5) Uani 1 1 d . . .
H6DA H 0.3221 0.5868 -0.0284 0.025 Uiso 1 1 calc R . .
C1E C 0.28076(8) 0.75761(16) 0.01372(10) 0.0153(4) Uani 1 1 d . . .
C2E C 0.29104(9) 0.86329(17) 0.00178(11) 0.0207(5) Uani 1 1 d . . .
H2EA H 0.3121 0.9019 0.0287 0.025 Uiso 1 1 calc R . .
C3E C 0.27066(9) 0.91205(18) -0.04920(11) 0.0253(6) Uani 1 1 d . . .
H3EA H 0.2776 0.9841 -0.0567 0.030 Uiso 1 1 calc R . .
C4E C 0.24043(9) 0.85645(19) -0.08895(11) 0.0232(5) Uani 1 1 d . . .
H4EA H 0.2272 0.8896 -0.1242 0.028 Uiso 1 1 calc R . .
C5E C 0.22935(9) 0.75168(19) -0.07734(11) 0.0221(5) Uani 1 1 d . . .
H5EA H 0.2081 0.7136 -0.1044 0.026 Uiso 1 1 calc R . .
C6E C 0.24938(8) 0.70290(17) -0.02610(10) 0.0186(5) Uani 1 1 d . . .
H6EA H 0.2416 0.6316 -0.0182 0.022 Uiso 1 1 calc R . .
C1F C 0.25507(8) 0.64421(16) 0.11016(9) 0.0154(4) Uani 1 1 d . . .
C2F C 0.21722(8) 0.71163(17) 0.11277(10) 0.0184(5) Uani 1 1 d . . .
H2FA H 0.2191 0.7833 0.1005 0.022 Uiso 1 1 calc R . .
C3F C 0.17671(9) 0.67476(18) 0.13329(11) 0.0221(5) Uani 1 1 d . . .
H3FA H 0.1508 0.7209 0.1341 0.027 Uiso 1 1 calc R . .
C4F C 0.17394(9) 0.57065(19) 0.15260(11) 0.0233(5) Uani 1 1 d . . .
H4FA H 0.1464 0.5458 0.1672 0.028 Uiso 1 1 calc R . .
C5F C 0.21158(9) 0.50380(18) 0.15031(11) 0.0253(5) Uani 1 1 d . . .
H5FA H 0.2098 0.4325 0.1632 0.030 Uiso 1 1 calc R . .
C6F C 0.25204(9) 0.53984(17) 0.12939(11) 0.0210(5) Uani 1 1 d . . .
H6FA H 0.2777 0.4932 0.1282 0.025 Uiso 1 1 calc R . .
C1G C 0.04538(8) 1.05472(16) -0.17117(10) 0.0161(5) Uani 1 1 d . . .
C2G C 0.04279(8) 1.07960(17) -0.23091(10) 0.0193(5) Uani 1 1 d . . .
H2GA H 0.0602 1.1376 -0.2433 0.023 Uiso 1 1 calc R . .
C3G C 0.01498(8) 1.02040(18) -0.27240(11) 0.0225(5) Uani 1 1 d . . .
H3GA H 0.0130 1.0388 -0.3129 0.027 Uiso 1 1 calc R . .
C4G C -0.01003(8) 0.93425(18) -0.25465(11) 0.0217(5) Uani 1 1 d . . .
H4GA H -0.0292 0.8940 -0.2830 0.026 Uiso 1 1 calc R . .
C5G C -0.00705(8) 0.90715(17) -0.19559(11) 0.0207(5) Uani 1 1 d . . .
H5GA H -0.0238 0.8477 -0.1836 0.025 Uiso 1 1 calc R . .
C6G C 0.02041(8) 0.96672(17) -0.15390(11) 0.0186(5) Uani 1 1 d . . .
H6GA H 0.0223 0.9478 -0.1135 0.022 Uiso 1 1 calc R . .
C1H C 0.03570(8) 1.23569(17) -0.09815(10) 0.0162(5) Uani 1 1 d . . .
C2H C -0.00882(8) 1.20515(18) -0.08700(11) 0.0230(5) Uani 1 1 d . . .
H2HA H -0.0179 1.1330 -0.0914 0.028 Uiso 1 1 calc R . .
C3H C -0.03986(9) 1.27918(19) -0.06957(12) 0.0267(6) Uani 1 1 d . . .
H3HA H -0.0701 1.2575 -0.0618 0.032 Uiso 1 1 calc R . .
C4H C -0.02697(9) 1.38540(18) -0.06337(11) 0.0244(5) Uani 1 1 d . . .
H4HA H -0.0484 1.4362 -0.0518 0.029 Uiso 1 1 calc R . .
C5H C 0.01688(9) 1.41638(18) -0.07411(11) 0.0233(5) Uani 1 1 d . . .
H5HA H 0.0258 1.4887 -0.0697 0.028 Uiso 1 1 calc R . .
C6H C 0.04820(8) 1.34208(17) -0.09135(11) 0.0202(5) Uani 1 1 d . . .
H6HA H 0.0785 1.3641 -0.0986 0.024 Uiso 1 1 calc R . .
C1I C 0.09239(8) 1.05956(17) -0.05339(10) 0.0169(5) Uani 1 1 d . . .
C2I C 0.07735(9) 1.08552(18) 0.00074(11) 0.0223(5) Uani 1 1 d . . .
H2IA H 0.0569 1.1439 0.0034 0.027 Uiso 1 1 calc R . .
C3I C 0.09205(10) 1.0266(2) 0.05053(11) 0.0280(6) Uani 1 1 d . . .
H3IA H 0.0817 1.0450 0.0872 0.034 Uiso 1 1 calc R . .
C4I C 0.12173(9) 0.94112(19) 0.04730(12) 0.0273(6) Uani 1 1 d . . .
H4IA H 0.1320 0.9016 0.0817 0.033 Uiso 1 1 calc R . .
C5I C 0.13637(9) 0.91349(18) -0.00620(11) 0.0241(5) Uani 1 1 d . . .
H5IA H 0.1563 0.8541 -0.0087 0.029 Uiso 1 1 calc R . .
C6I C 0.12197(8) 0.97241(17) -0.05623(11) 0.0198(5) Uani 1 1 d . . .
H6IA H 0.1323 0.9533 -0.0928 0.024 Uiso 1 1 calc R . .
C1J C 0.16461(8) 1.44993(16) -0.07806(10) 0.0160(5) Uani 1 1 d . . .
C2J C 0.14108(8) 1.50608(17) -0.12484(10) 0.0185(5) Uani 1 1 d . . .
H2JA H 0.1432 1.4835 -0.1641 0.022 Uiso 1 1 calc R . .
C3J C 0.11453(9) 1.59461(17) -0.11479(11) 0.0214(5) Uani 1 1 d . . .
H3JA H 0.0986 1.6320 -0.1471 0.026 Uiso 1 1 calc R . .
C4J C 0.11118(9) 1.62862(18) -0.05781(12) 0.0240(5) Uani 1 1 d . . .
H4JA H 0.0928 1.6888 -0.0509 0.029 Uiso 1 1 calc R . .
C5J C 0.13482(9) 1.57428(19) -0.01114(11) 0.0246(5) Uani 1 1 d . . .
H5JA H 0.1330 1.5981 0.0279 0.030 Uiso 1 1 calc R . .
C6J C 0.16126(8) 1.48493(18) -0.02076(11) 0.0210(5) Uani 1 1 d . . .
H6JA H 0.1770 1.4477 0.0117 0.025 Uiso 1 1 calc R . .
C1K C 0.21830(8) 1.27193(17) -0.02433(10) 0.0152(4) Uani 1 1 d . . .
C2K C 0.25210(8) 1.32585(17) 0.01266(10) 0.0195(5) Uani 1 1 d . . .
H2KA H 0.2614 1.3950 0.0024 0.023 Uiso 1 1 calc R . .
C3K C 0.27216(9) 1.27926(18) 0.06432(11) 0.0216(5) Uani 1 1 d . . .
H3KA H 0.2950 1.3167 0.0895 0.026 Uiso 1 1 calc R . .
C4K C 0.25896(9) 1.17765(18) 0.07930(11) 0.0213(5) Uani 1 1 d . . .
H4KA H 0.2726 1.1459 0.1148 0.026 Uiso 1 1 calc R . .
C5K C 0.22608(9) 1.12314(19) 0.04251(11) 0.0244(5) Uani 1 1 d . . .
H5KA H 0.2172 1.0536 0.0527 0.029 Uiso 1 1 calc R . .
C6K C 0.20591(9) 1.16946(18) -0.00931(11) 0.0214(5) Uani 1 1 d . . .
H6KA H 0.1835 1.1311 -0.0347 0.026 Uiso 1 1 calc R . .
C1L C 0.24673(8) 1.36937(16) -0.12420(9) 0.0150(4) Uani 1 1 d . . .
C2L C 0.25468(8) 1.47268(18) -0.14211(11) 0.0205(5) Uani 1 1 d . . .
H2LA H 0.2314 1.5252 -0.1400 0.025 Uiso 1 1 calc R . .
C3L C 0.29642(9) 1.49939(19) -0.16310(11) 0.0241(5) Uani 1 1 d . . .
H3LA H 0.3014 1.5701 -0.1753 0.029 Uiso 1 1 calc R . .
C4L C 0.33080(9) 1.42399(19) -0.16640(10) 0.0225(5) Uani 1 1 d . . .
H4LA H 0.3593 1.4427 -0.1807 0.027 Uiso 1 1 calc R . .
C5L C 0.32321(8) 1.32075(19) -0.14865(10) 0.0207(5) Uani 1 1 d . . .
H5LA H 0.3468 1.2687 -0.1506 0.025 Uiso 1 1 calc R . .
C6L C 0.28143(8) 1.29310(17) -0.12815(10) 0.0189(5) Uani 1 1 d . . .
H6LA H 0.2764 1.2220 -0.1167 0.023 Uiso 1 1 calc R . .
C11S C 0.40306(13) 0.8027(3) 0.39046(14) 0.0475(8) Uani 1 1 d . . .
C12S C 0.36966(12) 0.7218(3) 0.39876(14) 0.0455(8) Uani 1 1 d . . .
H121 H 0.3381 0.7505 0.3898 0.068 Uiso 1 1 calc R . .
H122 H 0.3741 0.6974 0.4397 0.068 Uiso 1 1 calc R . .
H123 H 0.3739 0.6621 0.3724 0.068 Uiso 1 1 calc R . .
C21S C -0.06532(18) 0.6925(3) -0.09586(15) 0.0528(10) Uani 1 1 d . . .
C22S C -0.11535(16) 0.6920(3) -0.09749(18) 0.0762(14) Uani 1 1 d . . .
H221 H -0.1250 0.7488 -0.0723 0.114 Uiso 1 1 calc R . .
H222 H -0.1255 0.6235 -0.0833 0.114 Uiso 1 1 calc R . .
H223 H -0.1295 0.7033 -0.1380 0.114 Uiso 1 1 calc R . .
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 P11 2.2621(6) . ?
Cu1 P12 2.2911(6) . ?
Cu1 S1 2.4063(6) . ?
Cu1 Cl1 2.4097(6) . ?
Cu2 P21 2.2776(6) . ?
Cu2 P22 2.3013(6) . ?
Cu2 Cl2 2.4078(6) . ?
Cu2 S2 2.4104(7) . ?
S1 C11 1.705(2) . ?
S2 C21 1.708(2) . ?
P11 C1B 1.828(2) . ?
P11 C1A 1.830(2) . ?
P11 C1C 1.831(2) . ?
P12 C1E 1.823(2) . ?
P12 C1D 1.834(2) . ?
P12 C1F 1.839(2) . ?
P21 C1G 1.829(2) . ?
P21 C1H 1.834(2) . ?
P21 C1I 1.836(2) . ?
P22 C1K 1.826(2) . ?
P22 C1J 1.836(2) . ?
P22 C1L 1.838(2) . ?
N11 C11 1.327(3) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N12 C11 1.344(3) . ?
N12 N13 1.376(2) . ?
N12 H12B 0.8800 . ?
N13 C12 1.277(3) . ?
N14 C17 1.341(3) . ?
N14 C13 1.348(3) . ?
N21 C21 1.324(3) . ?
N21 H21A 0.8800 . ?
N21 H21B 0.8800 . ?
N22 C21 1.347(3) . ?
N22 N23 1.373(2) . ?
N22 H22B 0.8800 . ?
N23 C22 1.277(3) . ?
N24 C27 1.337(3) . ?
N24 C23 1.347(3) . ?
N1S C11S 1.123(4) . ?
N2S C21S 1.146(5) . ?
C12 C13 1.464(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.398(3) . ?
C14 C15 1.378(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C22 C23 1.461(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.394(3) . ?
C24 C25 1.386(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.382(3) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C1A C2A 1.393(3) . ?
C1A C6A 1.402(3) . ?
C2A C3A 1.392(3) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.388(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.388(4) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.389(3) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C1B C2B 1.388(3) . ?
C1B C6B 1.393(3) . ?
C2B C3B 1.396(3) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.379(4) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.389(4) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.385(3) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C1C C2C 1.393(3) . ?
C1C C6C 1.397(3) . ?
C2C C3C 1.390(4) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.379(4) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.382(4) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.387(3) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
C1D C6D 1.390(3) . ?
C1D C2D 1.394(3) . ?
C2D C3D 1.396(3) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.382(4) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.382(4) . ?
C4D H4DA 0.9500 . ?
C5D C6D 1.391(3) . ?
C5D H5DA 0.9500 . ?
C6D H6DA 0.9500 . ?
C1E C6E 1.393(3) . ?
C1E C2E 1.399(3) . ?
C2E C3E 1.388(3) . ?
C2E H2EA 0.9500 . ?
C3E C4E 1.378(4) . ?
C3E H3EA 0.9500 . ?
C4E C5E 1.392(3) . ?
C4E H4EA 0.9500 . ?
C5E C6E 1.390(3) . ?
C5E H5EA 0.9500 . ?
C6E H6EA 0.9500 . ?
C1F C2F 1.392(3) . ?
C1F C6F 1.394(3) . ?
C2F C3F 1.389(3) . ?
C2F H2FA 0.9500 . ?
C3F C4F 1.391(3) . ?
C3F H3FA 0.9500 . ?
C4F C5F 1.382(4) . ?
C4F H4FA 0.9500 . ?
C5F C6F 1.388(3) . ?
C5F H5FA 0.9500 . ?
C6F H6FA 0.9500 . ?
C1G C2G 1.395(3) . ?
C1G C6G 1.405(3) . ?
C2G C3G 1.389(3) . ?
C2G H2GA 0.9500 . ?
C3G C4G 1.391(3) . ?
C3G H3GA 0.9500 . ?
C4G C5G 1.386(3) . ?
C4G H4GA 0.9500 . ?
C5G C6G 1.389(3) . ?
C5G H5GA 0.9500 . ?
C6G H6GA 0.9500 . ?
C1H C2H 1.393(3) . ?
C1H C6H 1.394(3) . ?
C2H C3H 1.384(3) . ?
C2H H2HA 0.9500 . ?
C3H C4H 1.394(3) . ?
C3H H3HA 0.9500 . ?
C4H C5H 1.374(3) . ?
C4H H4HA 0.9500 . ?
C5H C6H 1.391(3) . ?
C5H H5HA 0.9500 . ?
C6H H6HA 0.9500 . ?
C1I C2I 1.397(3) . ?
C1I C6I 1.398(3) . ?
C2I C3I 1.385(3) . ?
C2I H2IA 0.9500 . ?
C3I C4I 1.385(4) . ?
C3I H3IA 0.9500 . ?
C4I C5I 1.384(4) . ?
C4I H4IA 0.9500 . ?
C5I C6I 1.388(3) . ?
C5I H5IA 0.9500 . ?
C6I H6IA 0.9500 . ?
C1J C2J 1.394(3) . ?
C1J C6J 1.396(3) . ?
C2J C3J 1.389(3) . ?
C2J H2JA 0.9500 . ?
C3J C4J 1.386(3) . ?
C3J H3JA 0.9500 . ?
C4J C5J 1.382(4) . ?
C4J H4JA 0.9500 . ?
C5J C6J 1.393(3) . ?
C5J H5JA 0.9500 . ?
C6J H6JA 0.9500 . ?
C1K C2K 1.394(3) . ?
C1K C6K 1.395(3) . ?
C2K C3K 1.386(3) . ?
C2K H2KA 0.9500 . ?
C3K C4K 1.391(3) . ?
C3K H3KA 0.9500 . ?
C4K C5K 1.379(3) . ?
C4K H4KA 0.9500 . ?
C5K C6K 1.388(3) . ?
C5K H5KA 0.9500 . ?
C6K H6KA 0.9500 . ?
C1L C2L 1.393(3) . ?
C1L C6L 1.400(3) . ?
C2L C3L 1.389(3) . ?
C2L H2LA 0.9500 . ?
C3L C4L 1.383(3) . ?
C3L H3LA 0.9500 . ?
C4L C5L 1.389(3) . ?
C4L H4LA 0.9500 . ?
C5L C6L 1.388(3) . ?
C5L H5LA 0.9500 . ?
C6L H6LA 0.9500 . ?
C11S C12S 1.432(4) . ?
C12S H121 0.9800 . ?
C12S H122 0.9800 . ?
C12S H123 0.9800 . ?
C21S C22S 1.441(6) . ?
C22S H221 0.9800 . ?
C22S H222 0.9800 . ?
C22S H223 0.9800 . ?
