#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061842.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_4061842
loop_
_publ_author_name
'Campbell, Katie'
'McDonald, Robert'
'Ferguson, Michael J.'
'Tykwinski, Rik R.'
_publ_section_title
;
Functionalized macrocyclic ligands: big building blocks for metal
  coordination
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C112.5 H80 Cl N O P2 Pt'
_chemical_formula_weight         1754.25
_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                107.5427(17)
_cell_angle_beta                 109.1503(16)
_cell_angle_gamma                94.3186(16)
_cell_formula_units_Z            2
_cell_length_a                   14.6025(13)
_cell_length_b                   17.2169(15)
_cell_length_c                   20.0200(17)
_cell_measurement_temperature    193(2)
_cell_volume                     4448.0(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.310
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4061842
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
Pt Pt 0.265651(19) 0.162751(15) 0.318135(13) 0.02326(8) Uani 1 1 d . . .
P1 P 0.10107(12) 0.10047(10) 0.25639(8) 0.0248(3) Uani 1 1 d . . .
P2 P 0.43017(12) 0.22348(10) 0.37516(8) 0.0247(3) Uani 1 1 d . . .
N N 0.1849(8) 0.4665(5) 0.0986(4) 0.084(3) Uani 1 1 d . . .
C1 C 0.1847(8) 0.4905(5) 0.1690(4) 0.063(3) Uani 1 1 d . . .
H1 H 0.1755 0.5452 0.1903 0.076 Uiso 1 1 calc R . .
C2 C 0.1974(5) 0.4396(5) 0.2120(4) 0.0388(17) Uani 1 1 d . . .
C3 C 0.2148(5) 0.3605(5) 0.1820(4) 0.0385(16) Uani 1 1 d . . .
H3 H 0.2257 0.3248 0.2107 0.046 Uiso 1 1 calc R . .
C4 C 0.2159(6) 0.3343(5) 0.1093(4) 0.0424(18) Uani 1 1 d . . .
C5 C 0.2012(8) 0.3910(6) 0.0713(5) 0.070(3) Uani 1 1 d . . .
H5 H 0.2031 0.3741 0.0221 0.084 Uiso 1 1 calc R . .
C11 C 0.1906(5) 0.4713(4) 0.2848(4) 0.0376(16) Uani 1 1 d . . .
C12 C 0.1775(5) 0.5033(4) 0.3419(3) 0.0314(15) Uani 1 1 d . . .
C13 C 0.1625(5) 0.5387(4) 0.4109(3) 0.0315(15) Uani 1 1 d . . .
C14 C 0.1351(5) 0.6151(4) 0.4304(4) 0.0316(15) Uani 1 1 d . . .
C15 C 0.1771(5) 0.4862(4) 0.4554(3) 0.0307(15) Uani 1 1 d . . .
C16 C 0.1880(5) 0.4317(4) 0.4825(3) 0.0287(14) Uani 1 1 d . . .
C17 C 0.2021(4) 0.3597(4) 0.5044(3) 0.0265(14) Uani 1 1 d . . .
C18 C 0.2067(5) 0.3568(4) 0.5724(3) 0.0272(14) Uani 1 1 d . . .
C19 C 0.2132(5) 0.2924(4) 0.4468(3) 0.0291(14) Uani 1 1 d . . .
C20 C 0.2303(5) 0.2427(4) 0.3968(3) 0.0283(14) Uani 1 1 d . . .
C21 C 0.3020(5) 0.0834(4) 0.2398(3) 0.0291(14) Uani 1 1 d . . .
C22 C 0.3214(5) 0.0352(4) 0.1911(3) 0.0294(14) Uani 1 1 d . . .
C23 C 0.3327(5) -0.0175(4) 0.1247(3) 0.0302(15) Uani 1 1 d . . .
C24 C 0.3514(5) -0.0962(4) 0.1157(3) 0.0299(14) Uani 1 1 d . . .
C25 C 0.3183(5) 0.0212(4) 0.0692(3) 0.0304(15) Uani 1 1 d . . .
C26 C 0.3019(5) 0.0629(4) 0.0297(3) 0.0333(15) Uani 1 1 d . . .
C27 C 0.2831(5) 0.1244(4) -0.0054(4) 0.0355(16) Uani 1 1 d . . .
C28 C 0.2938(5) 0.1234(4) -0.0715(3) 0.0338(15) Uani 1 1 d . . .
C29 C 0.2551(5) 0.1953(5) 0.0369(4) 0.0363(16) Uani 1 1 d . . .
C30 C 0.2343(5) 0.2554(5) 0.0735(4) 0.0380(16) Uani 1 1 d . . .
C31 C 0.1090(5) 0.6599(4) 0.3765(4) 0.0386(16) Uani 1 1 d . . .
C32 C 0.1458(7) 0.7434(5) 0.4000(5) 0.062(2) Uani 1 1 d . . .
H32 H 0.1905 0.7712 0.4503 0.074 Uiso 1 1 calc R . .
C33 C 0.1188(9) 0.7881(6) 0.3515(5) 0.082(3) Uani 1 1 d . . .
H33 H 0.1441 0.8460 0.3687 0.099 Uiso 1 1 calc R . .
C34 C 0.0556(9) 0.7477(7) 0.2788(6) 0.091(4) Uani 1 1 d . . .
H34 H 0.0371 0.7777 0.2453 0.110 Uiso 1 1 calc R . .
C35 C 0.0185(8) 0.6637(6) 0.2537(5) 0.070(3) Uani 1 1 d . . .
H35 H -0.0247 0.6360 0.2028 0.084 Uiso 1 1 calc R . .
C36 C 0.0438(6) 0.6202(5) 0.3021(4) 0.0474(19) Uani 1 1 d . . .
H36 H 0.0167 0.5627 0.2848 0.057 Uiso 1 1 calc R . .
C41 C 0.1308(5) 0.6560(4) 0.5053(3) 0.0292(14) Uani 1 1 d . . .
C42 C 0.2017(5) 0.6569(4) 0.5708(4) 0.0391(17) Uani 1 1 d . . .
H42 H 0.2532 0.6270 0.5679 0.047 Uiso 1 1 calc R . .
C43 C 0.2005(6) 0.6998(5) 0.6409(4) 0.0453(19) Uani 1 1 d . . .
H43 H 0.2509 0.6996 0.6852 0.054 Uiso 1 1 calc R . .
C44 C 0.1257(6) 0.7432(5) 0.6464(4) 0.051(2) Uani 1 1 d . . .
H44 H 0.1246 0.7731 0.6944 0.062 Uiso 1 1 calc R . .
C45 C 0.0536(6) 0.7426(5) 0.5822(5) 0.052(2) Uani 1 1 d . . .
H45 H 0.0013 0.7712 0.5857 0.062 Uiso 1 1 calc R . .
C46 C 0.0560(6) 0.7007(5) 0.5120(4) 0.0465(19) Uani 1 1 d . . .
H46 H 0.0063 0.7022 0.4679 0.056 Uiso 1 1 calc R . .
C51 C 0.1926(5) 0.4265(4) 0.6311(3) 0.0263(13) Uani 1 1 d . . .
C52 C 0.2532(5) 0.4465(4) 0.7069(3) 0.0352(16) Uani 1 1 d . . .
H52 H 0.3015 0.4142 0.7202 0.042 Uiso 1 1 calc R . .
C53 C 0.2438(6) 0.5124(4) 0.7630(4) 0.0434(18) Uani 1 1 d . . .
H53 H 0.2859 0.5256 0.8141 0.052 Uiso 1 1 calc R . .
C54 C 0.1725(6) 0.5588(4) 0.7440(4) 0.0447(19) Uani 1 1 d . . .
H54 H 0.1663 0.6044 0.7821 0.054 Uiso 1 1 calc R . .
C55 C 0.1100(5) 0.5392(4) 0.6695(4) 0.0375(16) Uani 1 1 d . . .
H55 H 0.0604 0.5706 0.6570 0.045 Uiso 1 1 calc R . .
C56 C 0.1199(5) 0.4735(4) 0.6130(4) 0.0331(15) Uani 1 1 d . . .
H56 H 0.0773 0.4604 0.5621 0.040 Uiso 1 1 calc R . .
C61 C 0.2291(5) 0.2819(4) 0.5929(3) 0.0303(15) Uani 1 1 d . . .
C62 C 0.3078(5) 0.2454(4) 0.5826(4) 0.0398(17) Uani 1 1 d . . .
H62 H 0.3481 0.2677 0.5614 0.048 Uiso 1 1 calc R . .
C63 C 0.3270(7) 0.1766(5) 0.6033(4) 0.059(2) Uani 1 1 d . . .
H63 H 0.3803 0.1518 0.5956 0.071 Uiso 1 1 calc R . .
C64 C 0.2699(8) 0.1434(5) 0.6350(4) 0.058(2) Uani 1 1 d . . .
H64 H 0.2840 0.0966 0.6495 0.070 Uiso 1 1 calc R . .
C65 C 0.1930(7) 0.1791(5) 0.6449(4) 0.054(2) Uani 1 1 d . . .
H65 H 0.1528 0.1563 0.6658 0.065 Uiso 1 1 calc R . .
C66 C 0.1722(6) 0.2485(4) 0.6250(4) 0.0410(17) Uani 1 1 d . . .
H66 H 0.1190 0.2731 0.6333 0.049 Uiso 1 1 calc R . .
C71 C 0.3544(6) -0.1344(4) 0.1737(4) 0.0403(18) Uani 1 1 d . . .
C72 C 0.4270(7) -0.1791(5) 0.1957(5) 0.057(2) Uani 1 1 d . . .
H72 H 0.4744 -0.1865 0.1725 0.069 Uiso 1 1 calc R . .
C73 C 0.4314(11) -0.2132(7) 0.2510(7) 0.099(4) Uani 1 1 d . . .
H73 H 0.4821 -0.2429 0.2660 0.119 Uiso 1 1 calc R . .
C74 C 0.3624(16) -0.2037(9) 0.2838(8) 0.131(7) Uani 1 1 d . . .
H74 H 0.3649 -0.2269 0.3217 0.158 Uiso 1 1 calc R . .
C75 C 0.2897(13) -0.1610(8) 0.2620(8) 0.121(6) Uani 1 1 d . . .
H75 H 0.2422 -0.1545 0.2852 0.145 Uiso 1 1 calc R . .
C76 C 0.2839(9) -0.1268(6) 0.2065(5) 0.071(3) Uani 1 1 d . . .
H76 H 0.2319 -0.0985 0.1911 0.085 Uiso 1 1 calc R . .
C81 C 0.3687(5) -0.1479(4) 0.0483(3) 0.0342(16) Uani 1 1 d . . .
C82 C 0.4270(5) -0.1146(5) 0.0169(4) 0.0426(18) Uani 1 1 d . . .
H82 H 0.4578 -0.0576 0.0388 0.051 Uiso 1 1 calc R . .
C83 C 0.4395(6) -0.1658(6) -0.0467(4) 0.056(2) Uani 1 1 d . . .
H83 H 0.4786 -0.1430 -0.0685 0.067 Uiso 1 1 calc R . .
C84 C 0.3966(7) -0.2484(7) -0.0788(5) 0.071(3) Uani 1 1 d . . .
H84 H 0.4050 -0.2819 -0.1229 0.085 Uiso 1 1 calc R . .
C85 C 0.3408(7) -0.2830(6) -0.0466(5) 0.065(3) Uani 1 1 d . . .
H85 H 0.3130 -0.3407 -0.0677 0.078 Uiso 1 1 calc R . .
C86 C 0.3258(5) -0.2329(5) 0.0167(4) 0.047(2) Uani 1 1 d . . .
H86 H 0.2868 -0.2561 0.0383 0.056 Uiso 1 1 calc R . .
C91 C 0.3158(5) 0.0524(4) -0.1229(3) 0.0351(16) Uani 1 1 d . . .
C92 C 0.3630(5) 0.0665(5) -0.1701(4) 0.0422(18) Uani 1 1 d . . .
H92 H 0.3779 0.1212 -0.1698 0.051 Uiso 1 1 calc R . .
C93 C 0.3882(6) 0.0019(6) -0.2170(4) 0.054(2) Uani 1 1 d . . .
H93 H 0.4217 0.0128 -0.2477 0.065 Uiso 1 1 calc R . .
C94 C 0.3648(7) -0.0774(6) -0.2194(4) 0.057(2) Uani 1 1 d . . .
H94 H 0.3829 -0.1215 -0.2513 0.069 Uiso 1 1 calc R . .
C95 C 0.3150(7) -0.0944(5) -0.1757(4) 0.054(2) Uani 1 1 d . . .
H95 H 0.2968 -0.1499 -0.1788 0.065 Uiso 1 1 calc R . .
C96 C 0.2922(6) -0.0294(5) -0.1275(4) 0.0426(18) Uani 1 1 d . . .
H96 H 0.2596 -0.0409 -0.0966 0.051 Uiso 1 1 calc R . .
C101 C 0.2874(6) 0.2001(5) -0.0904(4) 0.0378(17) Uani 1 1 d . . .
C102 C 0.3568(7) 0.2725(5) -0.0450(5) 0.055(2) Uani 1 1 d . . .
H102 H 0.4071 0.2719 -0.0008 0.065 Uiso 1 1 calc R . .
C103 C 0.3565(9) 0.3445(6) -0.0605(6) 0.075(3) Uani 1 1 d . . .
H103 H 0.4055 0.3927 -0.0281 0.091 Uiso 1 1 calc R . .
C104 C 0.2833(10) 0.3453(6) -0.1244(6) 0.085(4) Uani 1 1 d . . .
H104 H 0.2819 0.3947 -0.1364 0.102 Uiso 1 1 calc R . .
C105 C 0.2114(9) 0.2748(7) -0.1716(5) 0.076(3) Uani 1 1 d . . .
H105 H 0.1601 0.2767 -0.2148 0.091 Uiso 1 1 calc R . .
C106 C 0.2145(6) 0.2010(5) -0.1556(4) 0.051(2) Uani 1 1 d . . .
H106 H 0.1673 0.1520 -0.1889 0.062 Uiso 1 1 calc R . .
C111 C 0.0253(5) 0.1651(4) 0.2134(3) 0.0252(13) Uani 1 1 d . . .
C112 C 0.0522(5) 0.2523(4) 0.2451(3) 0.0314(15) Uani 1 1 d . . .
H112 H 0.1090 0.2780 0.2897 0.038 Uiso 1 1 calc R . .
C113 C -0.0042(5) 0.3003(4) 0.2111(4) 0.0365(16) Uani 1 1 d . . .
H113 H 0.0144 0.3590 0.2328 0.044 Uiso 1 1 calc R . .
C114 C -0.0871(5) 0.2647(5) 0.1460(4) 0.0377(16) Uani 1 1 d . . .
H114 H -0.1246 0.2986 0.1227 0.045 Uiso 1 1 calc R . .
C115 C -0.1150(5) 0.1786(4) 0.1151(3) 0.0356(16) Uani 1 1 d . . .
H115 H -0.1726 0.1534 0.0710 0.043 Uiso 1 1 calc R . .
C116 C -0.0591(5) 0.1297(4) 0.1483(3) 0.0330(15) Uani 1 1 d . . .
H116 H -0.0785 0.0710 0.1266 0.040 Uiso 1 1 calc R . .
C121 C 0.0711(5) 0.0041(4) 0.1769(3) 0.0299(15) Uani 1 1 d . . .
C122 C 0.0905(5) 0.0078(4) 0.1141(3) 0.0330(15) Uani 1 1 d . . .
H122 H 0.1200 0.0589 0.1142 0.040 Uiso 1 1 calc R . .
C123 C 0.0664(6) -0.0634(5) 0.0517(4) 0.0433(19) Uani 1 1 d . . .
H123 H 0.0790 -0.0606 0.0088 0.052 Uiso 1 1 calc R . .
C124 C 0.0249(6) -0.1375(5) 0.0509(4) 0.053(2) Uani 1 1 d . . .
H124 H 0.0084 -0.1858 0.0075 0.063 Uiso 1 1 calc R . .
C125 C 0.0070(7) -0.1422(5) 0.1125(4) 0.057(2) Uani 1 1 d . . .
H125 H -0.0216 -0.1939 0.1119 0.068 Uiso 1 1 calc R . .
C126 C 0.0304(5) -0.0712(4) 0.1765(4) 0.0411(17) Uani 1 1 d . . .
H126 H 0.0183 -0.0748 0.2195 0.049 Uiso 1 1 calc R . .
C131 C 0.0428(5) 0.0741(4) 0.3168(3) 0.0281(14) Uani 1 1 d . . .
C132 C 0.1009(6) 0.0752(5) 0.3868(4) 0.0464(19) Uani 1 1 d . . .
H132 H 0.1708 0.0897 0.4038 0.056 Uiso 1 1 calc R . .
C133 C 0.0562(7) 0.0548(6) 0.4327(4) 0.063(3) Uani 1 1 d . . .
H133 H 0.0960 0.0545 0.4809 0.076 Uiso 1 1 calc R . .
C134 C -0.0444(7) 0.0352(6) 0.4088(5) 0.065(3) Uani 1 1 d . . .
H134 H -0.0744 0.0214 0.4403 0.078 Uiso 1 1 calc R . .
C135 C -0.1021(6) 0.0356(5) 0.3391(4) 0.0474(19) Uani 1 1 d . . .
H135 H -0.1720 0.0227 0.3227 0.057 Uiso 1 1 calc R . .
C136 C -0.0586(5) 0.0546(4) 0.2936(4) 0.0355(16) Uani 1 1 d . . .
H136 H -0.0987 0.0544 0.2454 0.043 Uiso 1 1 calc R . .
C211 C 0.4723(5) 0.2787(4) 0.3223(3) 0.0272(14) Uani 1 1 d . . .
C212 C 0.4306(5) 0.2514(5) 0.2436(4) 0.0379(17) Uani 1 1 d . . .
H212 H 0.3789 0.2041 0.2165 0.045 Uiso 1 1 calc R . .
C213 C 0.4655(6) 0.2942(5) 0.2052(4) 0.0457(19) Uani 1 1 d . . .
H213 H 0.4385 0.2744 0.1517 0.055 Uiso 1 1 calc R . .
C214 C 0.5383(5) 0.3649(4) 0.2431(4) 0.0386(17) Uani 1 1 d . . .
H214 H 0.5594 0.3941 0.2157 0.046 Uiso 1 1 calc R . .
C215 C 0.5801(5) 0.3926(4) 0.3198(4) 0.0397(17) Uani 1 1 d . . .
H215 H 0.6315 0.4404 0.3459 0.048 Uiso 1 1 calc R . .
C216 C 0.5471(5) 0.3505(4) 0.3599(4) 0.0338(15) Uani 1 1 d . . .
H216 H 0.5756 0.3706 0.4134 0.041 Uiso 1 1 calc R . .
C221 C 0.5102(5) 0.1497(4) 0.3893(3) 0.0308(15) Uani 1 1 d . . .
C222 C 0.4771(6) 0.0796(5) 0.4006(4) 0.0481(19) Uani 1 1 d . . .
H222 H 0.4097 0.0666 0.3942 0.058 Uiso 1 1 calc R . .
C223 C 0.5404(8) 0.0273(5) 0.4210(5) 0.065(3) Uani 1 1 d . . .
H223 H 0.5168 -0.0202 0.4297 0.078 Uiso 1 1 calc R . .
C224 C 0.6384(7) 0.0450(6) 0.4287(5) 0.061(3) Uani 1 1 d . . .
H224 H 0.6822 0.0096 0.4428 0.074 Uiso 1 1 calc R . .
C225 C 0.6716(6) 0.1136(5) 0.4159(4) 0.052(2) Uani 1 1 d . . .
H225 H 0.7384 0.1255 0.4204 0.062 Uiso 1 1 calc R . .
C226 C 0.6083(5) 0.1653(5) 0.3966(4) 0.0408(17) Uani 1 1 d . . .
H226 H 0.6324 0.2129 0.3881 0.049 Uiso 1 1 calc R . .
C231 C 0.4702(5) 0.3020(4) 0.4686(3) 0.0284(14) Uani 1 1 d . . .
C232 C 0.4294(5) 0.3736(4) 0.4758(3) 0.0326(15) Uani 1 1 d . . .
H232 H 0.3799 0.3783 0.4331 0.039 Uiso 1 1 calc R . .
C233 C 0.4606(6) 0.4377(4) 0.5443(4) 0.0409(18) Uani 1 1 d . . .
H233 H 0.4320 0.4859 0.5489 0.049 Uiso 1 1 calc R . .
C234 C 0.5332(6) 0.4316(5) 0.6063(4) 0.051(2) Uani 1 1 d . . .
H234 H 0.5551 0.4760 0.6533 0.061 Uiso 1 1 calc R . .
C235 C 0.5742(6) 0.3614(5) 0.6003(4) 0.054(2) Uani 1 1 d . . .
H235 H 0.6233 0.3570 0.6433 0.065 Uiso 1 1 calc R . .
C236 C 0.5436(5) 0.2971(4) 0.5314(4) 0.0397(17) Uani 1 1 d . . .
H236 H 0.5731 0.2494 0.5272 0.048 Uiso 1 1 calc R . .
Cl1S Cl 0.1217(4) -0.4563(3) -0.0892(3) 0.0900(16) Uiso 0.50 1 d PD . .
Cl2S Cl 0.1027(6) -0.3396(4) 0.0452(3) 0.119(2) Uiso 0.50 1 d PD . .
C1S C 0.0703(15) -0.4456(5) -0.0175(9) 0.092(7) Uiso 0.50 1 d PD . .
H1SA H 0.0960 -0.4821 0.0113 0.111 Uiso 0.50 1 calc PR . .
H1SB H -0.0025 -0.4628 -0.0412 0.111 Uiso 0.50 1 calc PR . .
O1S O 0.5216(6) 0.4909(5) 0.1101(4) 0.101(3) Uani 1 1 d . . .
C2S C 0.4513(11) 0.5546(8) 0.1983(6) 0.116(5) Uani 1 1 d . . .
H2SA H 0.4561 0.5058 0.2139 0.139 Uiso 1 1 calc R . .
H2SB H 0.3858 0.5685 0.1922 0.139 Uiso 1 1 calc R . .
H2SC H 0.5021 0.6017 0.2369 0.139 Uiso 1 1 calc R . .
C3S C 0.4663(9) 0.5360(7) 0.1245(6) 0.078(3) Uani 1 1 d . . .
C4S C 0.4045(10) 0.5721(8) 0.0684(7) 0.103(4) Uani 1 1 d . . .
H4SA H 0.4363 0.6294 0.0807 0.124 Uiso 1 1 calc R . .
H4SB H 0.3385 0.5712 0.0708 0.124 Uiso 1 1 calc R . .
H4SC H 0.3989 0.5388 0.0175 0.124 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
Pt C21 1.993(6) . ?
Pt C20 1.994(6) . ?
Pt P2 2.2958(17) . ?
Pt P1 2.3059(17) . ?
P1 C121 1.822(6) . ?
P1 C131 1.828(6) . ?
P1 C111 1.828(6) . ?
P2 C221 1.812(7) . ?
P2 C231 1.818(6) . ?
P2 C211 1.830(7) . ?
N C5 1.322(11) . ?
N C1 1.344(9) . ?
C1 C2 1.385(10) . ?
C2 C3 1.392(10) . ?
C2 C11 1.434(9) . ?
C3 C4 1.395(9) . ?
C4 C5 1.396(11) . ?
C4 C30 1.422(10) . ?
C11 C12 1.193(9) . ?
C12 C13 1.428(9) . ?
C13 C14 1.383(9) . ?
C13 C15 1.431(9) . ?
C14 C31 1.476(9) . ?
C14 C41 1.478(9) . ?
C15 C16 1.214(9) . ?
C16 C17 1.441(9) . ?
C17 C18 1.358(8) . ?
C17 C19 1.430(8) . ?
C18 C51 1.486(8) . ?
C18 C61 1.495(9) . ?
C19 C20 1.215(8) . ?
C21 C22 1.203(8) . ?
C22 C23 1.434(8) . ?
C23 C24 1.372(9) . ?
C23 C25 1.427(9) . ?
C24 C81 1.487(8) . ?
C24 C71 1.488(9) . ?
C25 C26 1.201(9) . ?
C26 C27 1.435(10) . ?
C27 C28 1.376(9) . ?
C27 C29 1.433(9) . ?
C28 C91 1.475(9) . ?
C28 C101 1.481(10) . ?
C29 C30 1.198(9) . ?
C31 C32 1.375(11) . ?
C31 C36 1.397(10) . ?
C32 C33 1.390(12) . ?
C33 C34 1.365(13) . ?
C34 C35 1.380(13) . ?
C35 C36 1.370(11) . ?
C41 C42 1.374(9) . ?
C41 C46 1.401(9) . ?
C42 C43 1.381(9) . ?
C43 C44 1.384(11) . ?
C44 C45 1.365(11) . ?
C45 C46 1.387(10) . ?
C51 C52 1.401(9) . ?
C51 C56 1.402(9) . ?
C52 C53 1.388(9) . ?
C53 C54 1.384(11) . ?
C54 C55 1.388(10) . ?
C55 C56 1.392(8) . ?
C61 C66 1.389(10) . ?
C61 C62 1.394(9) . ?
C62 C63 1.388(11) . ?
C63 C64 1.385(13) . ?
C64 C65 1.361(12) . ?
C65 C66 1.393(10) . ?
C71 C76 1.387(12) . ?
C71 C72 1.390(11) . ?
C72 C73 1.387(15) . ?
C73 C74 1.37(2) . ?
C74 C75 1.37(2) . ?
C75 C76 1.387(14) . ?
C81 C82 1.393(10) . ?
C81 C86 1.407(10) . ?
C82 C83 1.391(10) . ?
C83 C84 1.370(13) . ?
C84 C85 1.391(14) . ?
C85 C86 1.397(10) . ?
C91 C96 1.393(10) . ?
C91 C92 1.402(9) . ?
C92 C93 1.382(10) . ?
C93 C94 1.366(12) . ?
C94 C95 1.385(12) . ?
C95 C96 1.382(10) . ?
C101 C102 1.390(11) . ?
C101 C106 1.392(10) . ?
C102 C103 1.366(12) . ?
C103 C104 1.377(15) . ?
C104 C105 1.392(15) . ?
C105 C106 1.402(12) . ?
C111 C116 1.394(8) . ?
C111 C112 1.409(9) . ?
C112 C113 1.377(9) . ?
C113 C114 1.383(9) . ?
C114 C115 1.392(10) . ?
C115 C116 1.379(9) . ?
C121 C126 1.382(10) . ?
C121 C122 1.393(9) . ?
C122 C123 1.382(9) . ?
C123 C124 1.364(11) . ?
C124 C125 1.365(11) . ?
C125 C126 1.399(9) . ?
C131 C132 1.374(9) . ?
C131 C136 1.378(9) . ?
C132 C133 1.396(11) . ?
C133 C134 1.367(12) . ?
C134 C135 1.375(11) . ?
C135 C136 1.367(10) . ?
C211 C212 1.398(8) . ?
C211 C216 1.409(9) . ?
C212 C213 1.390(10) . ?
C213 C214 1.381(10) . ?
C214 C215 1.363(9) . ?
C215 C216 1.399(9) . ?
C221 C222 1.375(10) . ?
C221 C226 1.388(10) . ?
C222 C223 1.390(11) . ?
C223 C224 1.387(13) . ?
C224 C225 1.370(12) . ?
C225 C226 1.376(10) . ?
C231 C236 1.389(9) . ?
C231 C232 1.399(9) . ?
C232 C233 1.382(9) . ?
C233 C234 1.380(11) . ?
C234 C235 1.380(11) . ?
C235 C236 1.389(9) . ?
Cl1S C1S 1.797(2) . ?
Cl2S C1S 1.797(2) . ?
O1S C3S 1.205(12) . ?
C2S C3S 1.507(15) . ?
C3S C4S 1.517(14) . ?
