#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061841.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_4061841
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            'C73.5 H44 Cl N'
_chemical_formula_weight         976.55
_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                116.6701(14)
_cell_angle_beta                 95.7338(16)
_cell_angle_gamma                91.9950(18)
_cell_formula_units_Z            2
_cell_length_a                   10.4978(8)
_cell_length_b                   17.2773(14)
_cell_length_c                   17.4207(14)
_cell_measurement_temperature    193(2)
_cell_volume                     2798.1(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.159
_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_original_formula_sum        'C73.50 H44 Cl N'
_cod_database_code               4061841
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
N1A N 0.1266(8) 0.0708(5) 0.4798(5) 0.0505(19) Uiso 0.55 1 d P A 1
N1B N 0.0753(9) 0.0872(6) 0.4965(6) 0.049(2) Uiso 0.45 1 d P B 2
C1A C 0.1532(9) 0.1551(5) 0.5031(6) 0.040(2) Uiso 0.55 1 d P A 1
H1A H 0.2031 0.1892 0.5578 0.048 Uiso 0.55 1 calc PR A 1
C1B C 0.1096(11) 0.1691(7) 0.5175(7) 0.046(3) Uiso 0.45 1 d P B 2
H1B H 0.1323 0.2096 0.5768 0.055 Uiso 0.45 1 calc PR B 2
C2 C 0.1130(4) 0.1977(3) 0.4531(3) 0.0493(11) Uani 1 1 d . . .
C3A C 0.0460(11) 0.1486(7) 0.3730(7) 0.034(3) Uiso 0.55 1 d P A 1
H3A H 0.0201 0.1740 0.3362 0.040 Uiso 0.55 1 calc PR A 1
C3B C 0.0661(14) 0.1380(9) 0.3646(9) 0.037(5) Uiso 0.45 1 d P A 2
H3B H 0.0708 0.1550 0.3200 0.045 Uiso 0.45 1 calc PR A 2
C4 C 0.0155(4) 0.0581(3) 0.3458(3) 0.0493(11) Uani 1 1 d . . .
C5A C 0.0617(9) 0.0220(6) 0.4001(6) 0.043(2) Uiso 0.55 1 d P A 1
H5A H 0.0467 -0.0389 0.3800 0.052 Uiso 0.55 1 calc PR A 1
C5B C 0.0163(11) 0.0337(7) 0.4161(7) 0.045(3) Uiso 0.45 1 d P B 2
H5B H -0.0253 -0.0207 0.4051 0.054 Uiso 0.45 1 calc PR B 2
C11 C 0.1406(4) 0.2883(3) 0.4795(3) 0.0451(10) Uani 1 1 d . A .
C12 C 0.1530(4) 0.3645(3) 0.4986(3) 0.0428(10) Uani 1 1 d . . .
C13 C 0.1709(4) 0.4536(3) 0.5168(3) 0.0400(10) Uani 1 1 d . A .
C14 C 0.1747(4) 0.5194(3) 0.5985(3) 0.0401(10) Uani 1 1 d . . .
C15 C 0.1860(4) 0.4617(3) 0.4389(3) 0.0420(10) Uani 1 1 d . . .
C16 C 0.2015(4) 0.4569(3) 0.3698(3) 0.0414(10) Uani 1 1 d . A .
C17 C 0.2123(4) 0.4434(3) 0.2836(3) 0.0388(9) Uani 1 1 d . . .
C18 C 0.2843(4) 0.4986(2) 0.2645(2) 0.0370(9) Uani 1 1 d . A .
C19 C 0.1406(4) 0.3653(3) 0.2180(3) 0.0400(10) Uani 1 1 d . A .
C20 C 0.0790(4) 0.2996(3) 0.1663(3) 0.0415(10) Uani 1 1 d . . .
C21 C 0.0045(4) 0.2266(3) 0.1069(3) 0.0416(10) Uani 1 1 d . A .
C22 C -0.0654(4) 0.1651(3) 0.0552(3) 0.0417(10) Uani 1 1 d . . .
C23 C -0.1470(4) 0.0888(2) -0.0050(3) 0.0387(9) Uani 1 1 d . A .
C24 C -0.2042(4) 0.0802(2) -0.0825(3) 0.0396(10) Uani 1 1 d . . .
C25 C -0.1645(4) 0.0259(3) 0.0267(3) 0.0388(9) Uani 1 1 d . . .
C26 C -0.1825(4) -0.0191(3) 0.0624(3) 0.0405(10) Uani 1 1 d . A .
C27 C -0.1977(4) -0.0678(2) 0.1092(3) 0.0391(9) Uani 1 1 d . . .
C28 C -0.2831(4) -0.1393(2) 0.0816(3) 0.0375(9) Uani 1 1 d . A .
C29 C -0.1197(4) -0.0301(3) 0.1927(3) 0.0431(10) Uani 1 1 d . A .
C30 C -0.0561(4) 0.0059(3) 0.2618(3) 0.0478(11) Uani 1 1 d . A .
C31 C 0.1570(4) 0.4986(3) 0.6710(3) 0.0421(10) Uani 1 1 d . A .
C32 C 0.0539(4) 0.4432(3) 0.6660(3) 0.0481(11) Uani 1 1 d . . .
H32 H -0.0070 0.4173 0.6153 0.058 Uiso 1 1 calc R A .
C33 C 0.0400(5) 0.4259(3) 0.7350(3) 0.0600(13) Uani 1 1 d . A .
H33 H -0.0309 0.3884 0.7318 0.072 Uiso 1 1 calc R . .
C34 C 0.1293(6) 0.4630(4) 0.8089(3) 0.0707(16) Uani 1 1 d . . .
H34 H 0.1199 0.4506 0.8560 0.085 Uiso 1 1 calc R A .
C35 C 0.2295(5) 0.5168(4) 0.8137(3) 0.0636(14) Uani 1 1 d . A .
H35 H 0.2907 0.5418 0.8644 0.076 Uiso 1 1 calc R . .
C36 C 0.2440(5) 0.5357(3) 0.7461(3) 0.0545(12) Uani 1 1 d . . .
H36 H 0.3142 0.5745 0.7509 0.065 Uiso 1 1 calc R A .
C41 C 0.1970(4) 0.6134(3) 0.6220(3) 0.0409(10) Uani 1 1 d . A .
C42 C 0.1412(4) 0.6741(3) 0.6902(3) 0.0468(11) Uani 1 1 d . . .
H42 H 0.0889 0.6548 0.7208 0.056 Uiso 1 1 calc R A .
C43 C 0.1597(4) 0.7616(3) 0.7147(3) 0.0519(12) Uani 1 1 d . A .
H43 H 0.1214 0.8019 0.7623 0.062 Uiso 1 1 calc R . .
C44 C 0.2339(5) 0.7913(3) 0.6702(3) 0.0534(12) Uani 1 1 d . . .
H44 H 0.2456 0.8517 0.6864 0.064 Uiso 1 1 calc R A .
C45 C 0.2903(5) 0.7323(3) 0.6025(3) 0.0559(12) Uani 1 1 d . A .
H45 H 0.3411 0.7520 0.5716 0.067 Uiso 1 1 calc R . .
C46 C 0.2738(4) 0.6441(3) 0.5788(3) 0.0491(11) Uani 1 1 d . . .
H46 H 0.3152 0.6042 0.5327 0.059 Uiso 1 1 calc R A .
C51 C 0.3673(4) 0.5740(3) 0.3321(3) 0.0435(10) Uani 1 1 d . . .
C52 C 0.4507(4) 0.5652(3) 0.3937(3) 0.0512(11) Uani 1 1 d . A .
H52 H 0.4537 0.5104 0.3938 0.061 Uiso 1 1 calc R . .
C53 C 0.5300(5) 0.6364(4) 0.4555(3) 0.0679(15) Uani 1 1 d . . .
H53 H 0.5862 0.6302 0.4982 0.082 Uiso 1 1 calc R A .
C54 C 0.5278(6) 0.7154(4) 0.4554(4) 0.0761(17) Uani 1 1 d . A .
H54 H 0.5821 0.7638 0.4982 0.091 Uiso 1 1 calc R . .
C55 C 0.4473(6) 0.7250(3) 0.3936(4) 0.0744(16) Uani 1 1 d . . .
H55 H 0.4465 0.7797 0.3928 0.089 Uiso 1 1 calc R A .
C56 C 0.3677(5) 0.6546(3) 0.3327(3) 0.0598(13) Uani 1 1 d . A .
H56 H 0.3118 0.6613 0.2901 0.072 Uiso 1 1 calc R . .
C61 C 0.2863(4) 0.4817(2) 0.1727(3) 0.0375(9) Uani 1 1 d . . .
C62 C 0.4036(4) 0.4892(3) 0.1460(3) 0.0502(11) Uani 1 1 d . A .
H62 H 0.4785 0.5112 0.1874 0.060 Uiso 1 1 calc R . .
C63 C 0.4134(5) 0.4651(3) 0.0598(3) 0.0606(13) Uani 1 1 d . . .
H63 H 0.4953 0.4673 0.0417 0.073 Uiso 1 1 calc R A .
C64 C 0.3041(5) 0.4379(3) 0.0001(3) 0.0591(13) Uani 1 1 d . A .
H64 H 0.3105 0.4215 -0.0591 0.071 Uiso 1 1 calc R . .
C65 C 0.1853(5) 0.4346(3) 0.0268(3) 0.0498(11) Uani 1 1 d . . .
H65 H 0.1096 0.4178 -0.0138 0.060 Uiso 1 1 calc R A .
C66 C 0.1761(4) 0.4557(3) 0.1129(3) 0.0428(10) Uani 1 1 d . A .
H66 H 0.0945 0.4524 0.1308 0.051 Uiso 1 1 calc R . .
C71 C -0.2028(4) 0.1555(3) -0.1024(3) 0.0419(10) Uani 1 1 d . A .
C72 C -0.2249(5) 0.2374(3) -0.0409(3) 0.0596(13) Uani 1 1 d . . .
H72 H -0.2426 0.2461 0.0147 0.072 Uiso 1 1 calc R A .
C73 C -0.2214(6) 0.3068(3) -0.0602(4) 0.0753(17) Uani 1 1 d . A .
H73 H -0.2363 0.3627 -0.0174 0.090 Uiso 1 1 calc R . .
C74 C -0.1968(6) 0.2963(4) -0.1400(4) 0.0745(17) Uani 1 1 d . . .
H74 H -0.1925 0.3448 -0.1519 0.089 Uiso 1 1 calc R A .
C75 C -0.1785(5) 0.2149(4) -0.2023(4) 0.0651(14) Uani 1 1 d . A .
H75 H -0.1632 0.2067 -0.2582 0.078 Uiso 1 1 calc R . .
C76 C -0.1820(4) 0.1444(3) -0.1844(3) 0.0535(12) Uani 1 1 d . . .
H76 H -0.1702 0.0882 -0.2282 0.064 Uiso 1 1 calc R A .
C81 C -0.2675(4) -0.0042(3) -0.1503(3) 0.0419(10) Uani 1 1 d . A .
C82 C -0.3798(5) -0.0087(3) -0.2014(3) 0.0578(13) Uani 1 1 d . . .
H82 H -0.4186 0.0431 -0.1921 0.069 Uiso 1 1 calc R A .
C83 C -0.4364(5) -0.0877(4) -0.2659(4) 0.0746(17) Uani 1 1 d . A .
H83 H -0.5150 -0.0897 -0.2992 0.090 Uiso 1 1 calc R . .
C84 C -0.3802(6) -0.1635(3) -0.2824(3) 0.0710(16) Uani 1 1 d . . .
H84 H -0.4190 -0.2173 -0.3275 0.085 Uiso 1 1 calc R A .
C85 C -0.2680(5) -0.1607(3) -0.2333(3) 0.0556(12) Uani 1 1 d . A .
H85 H -0.2290 -0.2129 -0.2443 0.067 Uiso 1 1 calc R . .
C86 C -0.2111(4) -0.0820(3) -0.1677(3) 0.0478(11) Uani 1 1 d . . .
H86 H -0.1332 -0.0807 -0.1341 0.057 Uiso 1 1 calc R A .
C91 C -0.3725(4) -0.1700(2) 0.0000(3) 0.0371(9) Uani 1 1 d . . .
C92 C -0.4577(4) -0.1163(3) -0.0139(3) 0.0502(11) Uani 1 1 d . A .
H92 H -0.4577 -0.0578 0.0291 0.060 Uiso 1 1 calc R . .
C93 C -0.5423(4) -0.1471(3) -0.0896(3) 0.0544(12) Uani 1 1 d . . .
H93 H -0.6012 -0.1101 -0.0976 0.065 Uiso 1 1 calc R A .
C94 C -0.5417(5) -0.2306(3) -0.1528(3) 0.0567(13) Uani 1 1 d . A .
H94 H -0.5991 -0.2516 -0.2050 0.068 Uiso 1 1 calc R . .
C95 C -0.4566(5) -0.2841(3) -0.1398(3) 0.0581(13) Uani 1 1 d . . .
H95 H -0.4552 -0.3420 -0.1838 0.070 Uiso 1 1 calc R A .
C96 C -0.3744(4) -0.2550(3) -0.0644(3) 0.0462(11) Uani 1 1 d . A .
H96 H -0.3182 -0.2932 -0.0560 0.055 Uiso 1 1 calc R . .
C101 C -0.2929(4) -0.1893(2) 0.1317(3) 0.0401(10) Uani 1 1 d . . .
C102 C -0.4132(4) -0.2182(3) 0.1404(3) 0.0509(11) Uani 1 1 d . A .
H102 H -0.4881 -0.2088 0.1115 0.061 Uiso 1 1 calc R . .
C103 C -0.4249(5) -0.2611(3) 0.1915(3) 0.0596(13) Uani 1 1 d . . .
H103 H -0.5078 -0.2796 0.1978 0.072 Uiso 1 1 calc R A .
C104 C -0.3183(6) -0.2767(3) 0.2324(3) 0.0652(14) Uani 1 1 d . A .
H104 H -0.3262 -0.3052 0.2675 0.078 Uiso 1 1 calc R . .
C105 C -0.1977(6) -0.2500(3) 0.2215(3) 0.0639(14) Uani 1 1 d . . .
H105 H -0.1229 -0.2613 0.2489 0.077 Uiso 1 1 calc R A .
C106 C -0.1848(5) -0.2075(3) 0.1720(3) 0.0506(12) Uani 1 1 d . A .
H106 H -0.1015 -0.1904 0.1651 0.061 Uiso 1 1 calc R . .
Cl1S Cl 0.7259(13) 0.0787(11) 0.4550(12) 0.080(4) Uani 0.25 1 d P C 1
Cl2S Cl 0.5201(18) -0.0578(9) 0.3785(10) 0.110(6) Uani 0.25 1 d P C 1
C1S C 0.6780(19) -0.0255(12) 0.3671(14) 0.048(5) Uiso 0.25 1 d P C 1
H1SA H 0.7386 -0.0678 0.3680 0.058 Uiso 0.25 1 calc PR C 1
H1SB H 0.6774 -0.0229 0.3114 0.058 Uiso 0.25 1 calc PR C 1
Cl3S Cl 0.6895(12) 0.0838(8) 0.4443(9) 0.054(2) Uani 0.25 1 d P D 2
Cl4S Cl 0.4757(15) -0.0519(10) 0.3726(9) 0.083(4) Uani 0.25 1 d P D 2
C2S C 0.648(2) -0.0360(13) 0.3918(14) 0.052(5) Uiso 0.25 1 d P D 2
H2SA H 0.6845 -0.0644 0.3365 0.062 Uiso 0.25 1 calc PR D 2
H2SB H 0.6817 -0.0608 0.4302 0.062 Uiso 0.25 1 calc PR D 2
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
N1A C1A 1.334(10) . ?
N1A C5A 1.349(11) . ?
N1B C1B 1.319(13) . ?
N1B C5B 1.350(13) . ?
C1A C2 1.416(9) . ?
C1B C2 1.418(12) . ?
C2 C3A 1.364(12) . ?
C2 C11 1.428(6) . ?
C2 C3B 1.438(15) . ?
C3A C4 1.429(12) . ?
C3B C4 1.344(15) . ?
C4 C5A 1.406(9) . ?
C4 C30 1.437(6) . ?
C4 C5B 1.463(12) . ?
C11 C12 1.203(6) . ?
C12 C13 1.426(6) . ?
C13 C14 1.362(6) . ?
C13 C15 1.448(6) . ?
C14 C31 1.485(6) . ?
C14 C41 1.490(6) . ?
C15 C16 1.196(5) . ?
C16 C17 1.431(6) . ?
C17 C18 1.369(5) . ?
C17 C19 1.437(6) . ?
C18 C51 1.477(5) . ?
C18 C61 1.494(5) . ?
C19 C20 1.197(5) . ?
C20 C21 1.369(6) . ?
C21 C22 1.197(5) . ?
C22 C23 1.439(6) . ?
C23 C24 1.362(5) . ?
C23 C25 1.438(5) . ?
C24 C81 1.480(6) . ?
C24 C71 1.489(5) . ?
C25 C26 1.213(5) . ?
C26 C27 1.426(6) . ?
C27 C28 1.366(5) . ?
C27 C29 1.444(6) . ?
C28 C91 1.485(5) . ?
C28 C101 1.487(5) . ?
C29 C30 1.192(5) . ?
C31 C36 1.387(6) . ?
C31 C32 1.389(6) . ?
C32 C33 1.382(6) . ?
C33 C34 1.386(8) . ?
C34 C35 1.349(8) . ?
C35 C36 1.378(7) . ?
C41 C42 1.386(6) . ?
C41 C46 1.395(6) . ?
C42 C43 1.375(6) . ?
C43 C44 1.385(7) . ?
C44 C45 1.373(7) . ?
C45 C46 1.387(6) . ?
C51 C52 1.381(6) . ?
C51 C56 1.388(6) . ?
C52 C53 1.388(7) . ?
C53 C54 1.367(8) . ?
C54 C55 1.376(8) . ?
C55 C56 1.377(7) . ?
C61 C62 1.380(6) . ?
C61 C66 1.389(6) . ?
C62 C63 1.383(6) . ?
C63 C64 1.380(7) . ?
C64 C65 1.382(7) . ?
C65 C66 1.389(6) . ?
C71 C72 1.385(6) . ?
C71 C76 1.395(6) . ?
C72 C73 1.382(7) . ?
C73 C74 1.370(8) . ?
C74 C75 1.373(8) . ?
C75 C76 1.386(6) . ?
C81 C82 1.382(6) . ?
C81 C86 1.405(6) . ?
C82 C83 1.383(7) . ?
C83 C84 1.376(7) . ?
C84 C85 1.371(7) . ?
C85 C86 1.387(6) . ?
C91 C96 1.389(6) . ?
C91 C92 1.391(6) . ?
C92 C93 1.384(6) . ?
C93 C94 1.368(6) . ?
C94 C95 1.381(6) . ?
C95 C96 1.369(6) . ?
C101 C102 1.388(6) . ?
C101 C106 1.394(6) . ?
C102 C103 1.402(6) . ?
C103 C104 1.366(7) . ?
C104 C105 1.391(8) . ?
C105 C106 1.373(6) . ?
Cl1S C1S 1.77(3) . ?
Cl2S C1S 1.79(3) . ?
Cl3S C2S 1.86(2) . ?
Cl4S C2S 1.79(3) . ?
