#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:30:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178515 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061843.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_4061843
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            'C77.33 H53.33 Cl3 N Pt S'
_chemical_formula_weight         1330.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9222(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9238(15)
_cell_length_b                   17.3126(13)
_cell_length_c                   20.0804(15)
_cell_measurement_temperature    193(2)
_cell_volume                     6626.5(9)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.333
_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/n'
_cod_database_code               4061843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Pt Pt 0.33149(2) 0.13666(2) -0.099433(18) 0.03785(14) Uani 1 1 d . . .
Cl1 Cl 0.41605(19) 0.11882(19) 0.00416(15) 0.0701(10) Uani 1 1 d . . .
Cl2 Cl 0.24558(15) 0.15797(18) -0.20282(14) 0.0566(7) Uani 1 1 d . . .
S S 0.37254(18) 0.04253(17) -0.15600(14) 0.0552(7) Uani 1 1 d . . .
N N 0.2928(3) 0.2249(4) -0.0522(4) 0.0314(16) Uani 1 1 d . . .
C1 C 0.2233(5) 0.2293(6) -0.0581(5) 0.038(2) Uani 1 1 d . . .
H1 H 0.1916 0.1943 -0.0877 0.046 Uiso 1 1 calc R . .
C2 C 0.1981(5) 0.2846(6) -0.0213(5) 0.038(2) Uani 1 1 d . . .
C3 C 0.2443(5) 0.3362(6) 0.0206(5) 0.039(2) Uani 1 1 d . . .
H3 H 0.2280 0.3735 0.0470 0.047 Uiso 1 1 calc R . .
C4 C 0.3140(5) 0.3333(5) 0.0237(5) 0.035(2) Uani 1 1 d . A .
C5 C 0.3360(4) 0.2752(5) -0.0140(5) 0.0332(19) Uani 1 1 d . . .
H5 H 0.3843 0.2724 -0.0116 0.040 Uiso 1 1 calc R . .
C6 C 0.3122(9) -0.0362(9) -0.1652(8) 0.082(4) Uani 1 1 d . . .
H6A H 0.2651 -0.0178 -0.1925 0.099 Uiso 1 1 calc R . .
H6B H 0.3263 -0.0772 -0.1928 0.099 Uiso 1 1 calc R . .
C7 C 0.3061(12) -0.0715(11) -0.0991(9) 0.115(7) Uani 1 1 d . . .
H7A H 0.2719 -0.1137 -0.1102 0.138 Uiso 1 1 calc R . .
H7B H 0.2906 -0.0321 -0.0718 0.138 Uiso 1 1 calc R . .
H7C H 0.3519 -0.0917 -0.0722 0.138 Uiso 1 1 calc R . .
C8 C 0.4538(8) -0.0006(8) -0.1047(7) 0.072(4) Uani 1 1 d . . .
H8A H 0.4513 -0.0093 -0.0567 0.086 Uiso 1 1 calc R . .
H8B H 0.4597 -0.0515 -0.1248 0.086 Uiso 1 1 calc R . .
C9 C 0.5170(9) 0.0495(10) -0.1019(9) 0.094(5) Uani 1 1 d . . .
H9A H 0.5596 0.0240 -0.0733 0.112 Uiso 1 1 calc R . .
H9B H 0.5118 0.0997 -0.0814 0.112 Uiso 1 1 calc R . .
H9C H 0.5206 0.0570 -0.1491 0.112 Uiso 1 1 calc R . .
C11 C 0.1249(5) 0.2873(6) -0.0246(5) 0.043(2) Uani 1 1 d . . .
C12 C 0.0657(5) 0.2968(6) -0.0222(5) 0.041(2) Uani 1 1 d . . .
C13 C -0.0019(4) 0.3070(5) -0.0128(5) 0.0337(19) Uani 1 1 d . A .
C14 C -0.0540(5) 0.2540(6) -0.0381(5) 0.043(2) Uani 1 1 d . . .
C15 C -0.0048(4) 0.3740(5) 0.0297(5) 0.0334(19) Uani 1 1 d . . .
C16 C -0.0003(4) 0.4306(5) 0.0643(4) 0.0323(19) Uani 1 1 d . A .
C17 C 0.0081(4) 0.4950(5) 0.1100(4) 0.0308(18) Uani 1 1 d . . .
C18 C -0.0443(5) 0.5236(5) 0.1349(4) 0.0319(19) Uani 1 1 d . A .
C19 C 0.0786(5) 0.5285(5) 0.1298(5) 0.0337(19) Uani 1 1 d . A .
C20 C 0.1368(5) 0.5555(5) 0.1439(5) 0.0336(19) Uani 1 1 d . . .
C21 C 0.2029(5) 0.5869(6) 0.1616(5) 0.040(2) Uani 1 1 d . A .
C22 C 0.2591(6) 0.6171(6) 0.1777(5) 0.045(2) Uani 1 1 d . . .
C23 C 0.3288(5) 0.6499(6) 0.1914(5) 0.044(2) Uani 1 1 d . A .
C24 C 0.3471(6) 0.7228(6) 0.2169(5) 0.048(3) Uani 1 1 d . . .
C25 C 0.3777(5) 0.5971(6) 0.1737(5) 0.044(2) Uani 1 1 d . . .
C26 C 0.4153(5) 0.5529(6) 0.1569(5) 0.043(2) Uani 1 1 d . A .
C27 C 0.4503(5) 0.4925(6) 0.1309(5) 0.039(2) Uani 1 1 d . . .
C28 C 0.5213(5) 0.4884(6) 0.1363(5) 0.036(2) Uani 1 1 d . A .
C29 C 0.4040(5) 0.4334(6) 0.0958(5) 0.039(2) Uani 1 1 d . A .
C30 C 0.3634(5) 0.3872(6) 0.0652(6) 0.041(2) Uani 1 1 d . . .
C31A C -0.0486(14) 0.1874(11) -0.0836(13) 0.082(2) Uiso 0.50 1 d PG A 1
C32A C -0.0705(12) 0.1142(13) -0.0707(10) 0.082(2) Uiso 0.50 1 d PG A 1
H32A H -0.0869 0.1056 -0.0314 0.099 Uiso 0.50 1 calc PR A 1
C33A C -0.0686(12) 0.0535(10) -0.1155(11) 0.082(2) Uiso 0.50 1 d PG A 1
H33A H -0.0836 0.0034 -0.1067 0.099 Uiso 0.50 1 calc PR A 1
C34A C -0.0447(12) 0.0660(11) -0.1731(10) 0.082(2) Uiso 0.50 1 d PG A 1
H34A H -0.0434 0.0246 -0.2036 0.099 Uiso 0.50 1 calc PR A 1
C35A C -0.0228(13) 0.1393(13) -0.1859(11) 0.082(2) Uiso 0.50 1 d PG A 1
H35A H -0.0064 0.1479 -0.2253 0.099 Uiso 0.50 1 calc PR A 1
C36A C -0.0247(15) 0.2000(10) -0.1412(14) 0.082(2) Uiso 0.50 1 d PG A 1
H36A H -0.0097 0.2500 -0.1500 0.099 Uiso 0.50 1 calc PR A 1
C31B C -0.0404(14) 0.1941(11) -0.0864(13) 0.082(2) Uiso 0.50 1 d PG A 2
C32B C -0.0281(12) 0.1185(13) -0.0625(9) 0.082(2) Uiso 0.50 1 d PG A 2
H32B H -0.0329 0.1049 -0.0182 0.099 Uiso 0.50 1 calc PR A 2
C33B C -0.0087(12) 0.0629(10) -0.1033(11) 0.082(2) Uiso 0.50 1 d PG A 2
H33B H -0.0002 0.0113 -0.0869 0.099 Uiso 0.50 1 calc PR A 2
C34B C -0.0017(12) 0.0828(11) -0.1680(10) 0.082(2) Uiso 0.50 1 d PG A 2
H34B H 0.0116 0.0448 -0.1958 0.099 Uiso 0.50 1 calc PR A 2
C35B C -0.0140(13) 0.1583(13) -0.1919(10) 0.082(2) Uiso 0.50 1 d PG A 2
H35B H -0.0092 0.1719 -0.2361 0.099 Uiso 0.50 1 calc PR A 2
C36B C -0.0334(15) 0.2140(10) -0.1511(14) 0.082(2) Uiso 0.50 1 d PG A 2
H36B H -0.0418 0.2656 -0.1674 0.099 Uiso 0.50 1 calc PR A 2
C41 C -0.1206(5) 0.2529(6) -0.0190(6) 0.047(2) Uani 1 1 d . A .
C42 C -0.1190(6) 0.2667(7) 0.0506(7) 0.057(3) Uani 1 1 d . . .
H42 H -0.0757 0.2780 0.0845 0.069 Uiso 1 1 calc R A .
C43 C -0.1816(8) 0.2639(8) 0.0701(8) 0.073(4) Uani 1 1 d . A .
H43 H -0.1816 0.2766 0.1161 0.087 Uiso 1 1 calc R . .
C44 C -0.2432(7) 0.2419(10) 0.0205(9) 0.084(5) Uani 1 1 d . . .
H44 H -0.2856 0.2394 0.0330 0.101 Uiso 1 1 calc R A .
C45 C -0.2440(7) 0.2248(13) -0.0428(10) 0.112(7) Uani 1 1 d . A .
H45 H -0.2864 0.2073 -0.0747 0.134 Uiso 1 1 calc R . .
C46 C -0.1826(8) 0.2316(10) -0.0656(8) 0.085(5) Uani 1 1 d . . .
H46 H -0.1849 0.2214 -0.1127 0.102 Uiso 1 1 calc R A .
C51 C -0.1178(4) 0.4956(5) 0.1052(5) 0.0328(19) Uani 1 1 d . . .
C52 C -0.1571(5) 0.4758(6) 0.1502(5) 0.039(2) Uani 1 1 d . A .
H52 H -0.1357 0.4786 0.1991 0.047 Uiso 1 1 calc R . .
C53 C -0.2265(5) 0.4524(6) 0.1251(6) 0.046(2) Uani 1 1 d . . .
H53 H -0.2524 0.4378 0.1561 0.055 Uiso 1 1 calc R A .
C54 C -0.2573(5) 0.4506(6) 0.0536(6) 0.048(3) Uani 1 1 d . A .
H54 H -0.3055 0.4376 0.0355 0.057 Uiso 1 1 calc R . .
C55 C -0.2182(5) 0.4675(6) 0.0082(5) 0.042(2) Uani 1 1 d . . .
H55 H -0.2387 0.4627 -0.0407 0.051 Uiso 1 1 calc R A .
C56 C -0.1493(5) 0.4914(6) 0.0347(5) 0.037(2) Uani 1 1 d . A .
H56 H -0.1233 0.5052 0.0036 0.044 Uiso 1 1 calc R . .
C61 C -0.0308(5) 0.5812(6) 0.1927(5) 0.039(2) Uani 1 1 d . . .
C62 C 0.0288(5) 0.5797(7) 0.2481(5) 0.049(3) Uani 1 1 d . A .
H62 H 0.0636 0.5414 0.2504 0.059 Uiso 1 1 calc R . .
C63 C 0.0386(7) 0.6345(8) 0.3014(6) 0.066(3) Uani 1 1 d . . .
H63 H 0.0805 0.6341 0.3391 0.080 Uiso 1 1 calc R A .
C64 C -0.0126(8) 0.6894(9) 0.2997(7) 0.072(4) Uani 1 1 d . A .
H64 H -0.0062 0.7257 0.3366 0.086 Uiso 1 1 calc R . .
C65 C -0.0719(7) 0.6913(7) 0.2452(6) 0.063(3) Uani 1 1 d . . .
H65 H -0.1064 0.7297 0.2434 0.075 Uiso 1 1 calc R A .
C66 C -0.0824(6) 0.6364(7) 0.1914(6) 0.051(3) Uani 1 1 d . A .
H66 H -0.1247 0.6369 0.1541 0.062 Uiso 1 1 calc R . .
C71 C 0.2981(6) 0.7737(8) 0.2397(6) 0.060(3) Uani 1 1 d . A .
C72 C 0.2968(8) 0.8509(8) 0.2277(8) 0.073(4) Uani 1 1 d . . .
H72 H 0.3283 0.8723 0.2050 0.087 Uiso 1 1 calc R A .
C73 C 0.2501(9) 0.8999(10) 0.2479(9) 0.095(6) Uani 1 1 d . A .
H73 H 0.2497 0.9535 0.2376 0.114 Uiso 1 1 calc R . .
C74 C 0.2072(9) 0.8736(12) 0.2806(10) 0.104(7) Uani 1 1 d . . .
H74 H 0.1764 0.9080 0.2940 0.125 Uiso 1 1 calc R A .
C75 C 0.2062(8) 0.7941(13) 0.2963(8) 0.100(7) Uani 1 1 d . A .
H75 H 0.1754 0.7745 0.3205 0.120 Uiso 1 1 calc R . .
C76 C 0.2523(7) 0.7448(9) 0.2749(7) 0.073(4) Uani 1 1 d . . .
H76 H 0.2523 0.6911 0.2845 0.088 Uiso 1 1 calc R A .
C81 C 0.4176(6) 0.7543(6) 0.2217(6) 0.047(3) Uani 1 1 d . A .
C82 C 0.4479(7) 0.7452(7) 0.1681(6) 0.060(3) Uani 1 1 d . . .
H82 H 0.4219 0.7210 0.1260 0.072 Uiso 1 1 calc R A .
C83 C 0.5175(7) 0.7716(8) 0.1752(7) 0.068(4) Uani 1 1 d . A .
H83 H 0.5392 0.7616 0.1397 0.081 Uiso 1 1 calc R . .
C84 C 0.5521(7) 0.8113(8) 0.2332(7) 0.069(4) Uani 1 1 d . . .
H84 H 0.5983 0.8294 0.2382 0.083 Uiso 1 1 calc R A .
C85 C 0.5209(6) 0.8258(7) 0.2855(7) 0.061(3) Uani 1 1 d . A .
H85 H 0.5451 0.8554 0.3251 0.074 Uiso 1 1 calc R . .
C86 C 0.4535(6) 0.7965(7) 0.2797(6) 0.056(3) Uani 1 1 d . . .
H86 H 0.4326 0.8058 0.3158 0.067 Uiso 1 1 calc R A .
C91 C 0.5725(5) 0.5470(6) 0.1733(5) 0.041(2) Uani 1 1 d . . .
C92 C 0.6273(5) 0.5694(6) 0.1454(6) 0.046(2) Uani 1 1 d . A .
H92 H 0.6309 0.5462 0.1037 0.055 Uiso 1 1 calc R . .
C93 C 0.6754(6) 0.6250(7) 0.1785(7) 0.061(3) Uani 1 1 d . . .
H93 H 0.7101 0.6425 0.1581 0.073 Uiso 1 1 calc R A .
C94 C 0.6726(8) 0.6549(8) 0.2413(9) 0.079(4) Uani 1 1 d . A .
H94 H 0.7059 0.6929 0.2639 0.095 Uiso 1 1 calc R . .
C95 C 0.6229(8) 0.6309(9) 0.2719(9) 0.085(5) Uani 1 1 d . . .
H95 H 0.6236 0.6495 0.3166 0.101 Uiso 1 1 calc R A .
C96 C 0.5714(7) 0.5790(8) 0.2366(7) 0.068(4) Uani 1 1 d . A .
H96 H 0.5350 0.5651 0.2561 0.082 Uiso 1 1 calc R . .
C101 C 0.5467(5) 0.4231(5) 0.1043(5) 0.035(2) Uani 1 1 d . . .
C102 C 0.5168(5) 0.4040(6) 0.0339(5) 0.043(2) Uani 1 1 d . A .
H102 H 0.4817 0.4366 0.0055 0.052 Uiso 1 1 calc R . .
C103 C 0.5370(6) 0.3394(8) 0.0052(6) 0.058(3) Uani 1 1 d . . .
H103 H 0.5167 0.3276 -0.0426 0.070 Uiso 1 1 calc R A .
C104 C 0.5882(7) 0.2912(7) 0.0480(8) 0.069(4) Uani 1 1 d . A .
H104 H 0.6003 0.2443 0.0299 0.083 Uiso 1 1 calc R . .
C105 C 0.6212(6) 0.3114(7) 0.1163(7) 0.056(3) Uani 1 1 d . . .
H105 H 0.6582 0.2805 0.1443 0.068 Uiso 1 1 calc R A .
C106 C 0.5999(5) 0.3767(6) 0.1433(6) 0.046(2) Uani 1 1 d . A .
H106 H 0.6224 0.3902 0.1904 0.055 Uiso 1 1 calc R . .
Cl1S Cl 0.2501(12) -0.0611(10) 0.0512(11) 0.176(5) Uiso 0.33 1 d PD . .
Cl2S Cl 0.2985(11) 0.0550(12) 0.1622(9) 0.176(5) Uiso 0.33 1 d PD . .
Cl3S Cl 0.1788(11) 0.0898(11) 0.0395(11) 0.176(5) Uiso 0.33 1 d PD . .
C1S C 0.2617(8) 0.0405(9) 0.0700(8) 0.176(5) Uiso 0.33 1 d PD . .
H1S H 0.2946 0.0621 0.0455 0.211 Uiso 0.33 1 calc PR . .
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 N 2.062(7) . ?
Pt S 2.271(3) . ?
Pt Cl1 2.285(3) . ?
Pt Cl2 2.304(3) . ?
S C6 1.791(17) . ?
S C8 1.808(14) . ?
N C5 1.307(11) . ?
N C1 1.356(11) . ?
C1 C2 1.389(13) . ?
C2 C3 1.380(13) . ?
C2 C11 1.440(13) . ?
C3 C4 1.374(13) . ?
C4 C5 1.403(12) . ?
C4 C30 1.435(14) . ?
C6 C7 1.50(2) . ?
C8 C9 1.52(2) . ?
C11 C12 1.206(13) . ?
C12 C13 1.424(12) . ?
C13 C14 1.367(13) . ?
C13 C15 1.450(13) . ?
C14 C41 1.485(14) . ?
C14 C31A 1.494(19) . ?
C14 C31B 1.497(19) . ?
C15 C16 1.191(13) . ?
C16 C17 1.423(13) . ?
C17 C18 1.375(12) . ?
C17 C19 1.464(13) . ?
C18 C51 1.492(12) . ?
C18 C61 1.493(13) . ?
C19 C20 1.204(13) . ?
C20 C21 1.373(13) . ?
C21 C22 1.193(14) . ?
C22 C23 1.450(14) . ?
C23 C24 1.372(14) . ?
C23 C25 1.454(14) . ?
C24 C71 1.483(15) . ?
C24 C81 1.483(14) . ?
C25 C26 1.185(14) . ?
C26 C27 1.439(13) . ?
C27 C28 1.390(13) . ?
C27 C29 1.420(13) . ?
C28 C101 1.462(13) . ?
C28 C91 1.476(12) . ?
C29 C30 1.175(13) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
C41 C46 1.366(17) . ?
C41 C42 1.408(16) . ?
C42 C43 1.413(16) . ?
C43 C44 1.39(2) . ?
C44 C45 1.30(2) . ?
C45 C46 1.43(2) . ?
C51 C56 1.374(13) . ?
C51 C52 1.400(12) . ?
C52 C53 1.389(14) . ?
C53 C54 1.386(15) . ?
C54 C55 1.392(14) . ?
C55 C56 1.383(13) . ?
C61 C62 1.372(14) . ?
C61 C66 1.399(15) . ?
C62 C63 1.402(16) . ?
C63 C64 1.39(2) . ?
C64 C65 1.357(19) . ?
C65 C66 1.408(15) . ?
C71 C72 1.358(19) . ?
C71 C76 1.399(17) . ?
C72 C73 1.405(19) . ?
C73 C74 1.30(3) . ?
C74 C75 1.41(3) . ?
C75 C76 1.41(2) . ?
C81 C86 1.385(14) . ?
C81 C82 1.387(14) . ?
C82 C83 1.427(16) . ?
C83 C84 1.355(17) . ?
C84 C85 1.391(16) . ?
C85 C86 1.408(15) . ?
C91 C96 1.392(15) . ?
C91 C92 1.419(14) . ?
C92 C93 1.385(15) . ?
C93 C94 1.38(2) . ?
C94 C95 1.37(2) . ?
C95 C96 1.392(17) . ?
C101 C106 1.378(14) . ?
C101 C102 1.404(13) . ?
C102 C103 1.370(15) . ?
C103 C104 1.402(19) . ?
C104 C105 1.383(18) . ?
C105 C106 1.374(16) . ?
Cl1S C1S 1.800(2) . ?
Cl2S C1S 1.800(2) . ?
Cl3S C1S 1.800(2) . ?
