#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180108 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/06/7100652.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_7100652
loop_
_publ_author_name
'Guo-Xin Jin'
'Chun-Xia Ren'
'Jian-Qiang Wang'
'Lin-Hong Weng'
_publ_section_title
;
Pophyrin-carborane organometallic assemblies based on
1, 2-dicarba-closo-dodecaborane (12) ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512416f
_journal_year                    2006
_chemical_formula_sum            'C69 H79 B20 Cl15 Ir2 N8 S4 Zn'
_chemical_formula_weight         2346.36
_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                 103.958(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.852(8)
_cell_length_b                   13.702(5)
_cell_length_c                   15.216(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5029(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.550
_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               7100652
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
Ir1 Ir 0.403113(18) 1.02583(4) 0.24289(3) 0.0494(2) Uani 1 1 d . . .
Zn1 Zn 0.0000 1.0000 0.0000 0.0409(5) Uani 1 2 d S . .
S1 S 0.39726(15) 0.8645(3) 0.1916(2) 0.0711(11) Uani 1 1 d . . .
S2 S 0.37970(13) 0.9774(3) 0.37809(19) 0.0539(8) Uani 1 1 d . . .
N1 N 0.3160(3) 1.0437(7) 0.1805(6) 0.045(2) Uani 1 1 d . . .
N2 N 0.0606(3) 0.9362(6) 0.0986(5) 0.0317(19) Uani 1 1 d . . .
N3 N -0.0583(3) 0.9133(6) 0.0377(5) 0.0298(19) Uani 1 1 d . . .
N4 N 0.0042(4) 0.6218(7) 0.3810(6) 0.044(2) Uani 1 1 d . . .
B3 B 0.3044(6) 0.8196(13) 0.2810(11) 0.067(5) Uani 1 1 d . . .
H3 H 0.2769 0.8726 0.2378 0.080 Uiso 1 1 calc R . .
B4 B 0.3194(11) 0.7083(15) 0.2396(16) 0.117(9) Uani 1 1 d . . .
H4 H 0.3016 0.6867 0.1689 0.140 Uiso 1 1 calc R . .
B5 B 0.3887(11) 0.6787(15) 0.2951(16) 0.122(10) Uani 1 1 d . . .
H5 H 0.4161 0.6377 0.2615 0.146 Uiso 1 1 calc R . .
B6 B 0.4155(8) 0.7718(14) 0.3745(13) 0.092(7) Uani 1 1 d . . .
H6 H 0.4597 0.7914 0.3920 0.111 Uiso 1 1 calc R . .
B7 B 0.3045(8) 0.8059(16) 0.3967(14) 0.095(7) Uani 1 1 d . . .
H7 H 0.2773 0.8481 0.4298 0.113 Uiso 1 1 calc R . .
B8 B 0.2786(11) 0.7111(17) 0.3163(16) 0.118(9) Uani 1 1 d . . .
H8 H 0.2344 0.6916 0.2971 0.141 Uiso 1 1 calc R . .
B9 B 0.3306(13) 0.6249(18) 0.3275(18) 0.137(11) Uani 1 1 d . . .
H9 H 0.3206 0.5471 0.3151 0.164 Uiso 1 1 calc R . .
B10 B 0.3870(13) 0.6638(17) 0.4137(17) 0.147(12) Uani 1 1 d . . .
H10 H 0.4134 0.6111 0.4591 0.176 Uiso 1 1 calc R . .
B11 B 0.3742(9) 0.7735(17) 0.4540(14) 0.101(7) Uani 1 1 d . . .
H11 H 0.3923 0.7955 0.5244 0.121 Uiso 1 1 calc R . .
B12 B 0.3234(11) 0.684(2) 0.423(2) 0.144(12) Uani 1 1 d . . .
H12 H 0.3076 0.6446 0.4742 0.172 Uiso 1 1 calc R . .
C1 C 0.3713(6) 0.7969(10) 0.2716(9) 0.073(4) Uani 1 1 d . . .
C2 C 0.3617(5) 0.8535(11) 0.3636(8) 0.064(4) Uani 1 1 d . . .
C3 C 0.2930(5) 1.0080(9) 0.0995(7) 0.050(3) Uani 1 1 d . . .
H3A H 0.3162 0.9835 0.0650 0.060 Uiso 1 1 calc R . .
C4 C 0.2379(5) 1.0051(9) 0.0640(7) 0.046(3) Uani 1 1 d . . .
H4A H 0.2240 0.9771 0.0074 0.056 Uiso 1 1 calc R . .
C5 C 0.2017(4) 1.0435(8) 0.1111(6) 0.037(3) Uani 1 1 d . . .
C6 C 0.2263(4) 1.0878(9) 0.1926(8) 0.053(3) Uani 1 1 d . . .
H6A H 0.2042 1.1192 0.2252 0.063 Uiso 1 1 calc R . .
C7 C 0.2821(4) 1.0862(9) 0.2257(7) 0.045(3) Uani 1 1 d . . .
H7A H 0.2973 1.1153 0.2813 0.054 Uiso 1 1 calc R . .
C8 C 0.1397(4) 1.0319(8) 0.0774(6) 0.036(2) Uani 1 1 d . . .
C9 C 0.1150(4) 0.9615(8) 0.1217(7) 0.039(3) Uani 1 1 d . . .
C10 C 0.1433(4) 0.9060(10) 0.1999(8) 0.057(4) Uani 1 1 d . . .
H10A H 0.1808 0.9091 0.2287 0.068 Uiso 1 1 calc R . .
C11 C 0.1057(5) 0.8502(10) 0.2224(8) 0.059(4) Uani 1 1 d . . .
H11A H 0.1121 0.8073 0.2711 0.071 Uiso 1 1 calc R . .
C12 C 0.0530(4) 0.8661(8) 0.1597(7) 0.040(3) Uani 1 1 d . . .
C13 C 0.0023(4) 0.8244(8) 0.1633(6) 0.038(3) Uani 1 1 d . . .
C14 C -0.0486(4) 0.8425(7) 0.1032(7) 0.034(2) Uani 1 1 d . . .
C15 C -0.1000(4) 0.7923(9) 0.1001(7) 0.045(3) Uani 1 1 d . . .
H15A H -0.1048 0.7407 0.1372 0.054 Uiso 1 1 calc R . .
C16 C -0.1395(4) 0.8326(8) 0.0348(7) 0.045(3) Uani 1 1 d . . .
H16A H -0.1767 0.8148 0.0184 0.055 Uiso 1 1 calc R . .
C17 C -0.1133(4) 0.9095(8) -0.0057(6) 0.035(2) Uani 1 1 d . . .
C18 C 0.0286(7) 0.6010(11) 0.3162(10) 0.080(5) Uani 1 1 d . . .
H18A H 0.0471 0.5417 0.3185 0.096 Uiso 1 1 calc R . .
C19 C 0.0280(7) 0.6638(10) 0.2433(9) 0.076(4) Uani 1 1 d . . .
H19A H 0.0451 0.6444 0.1981 0.091 Uiso 1 1 calc R . .
C20 C 0.0032(4) 0.7519(9) 0.2373(6) 0.040(3) Uani 1 1 d . . .
C21 C -0.0226(6) 0.7714(10) 0.3040(9) 0.071(4) Uani 1 1 d . . .
H21A H -0.0424 0.8292 0.3027 0.085 Uiso 1 1 calc R . .
C22 C -0.0199(6) 0.7058(11) 0.3745(9) 0.068(4) Uani 1 1 d . . .
H22 H -0.0368 0.7237 0.4204 0.082 Uiso 1 1 calc R . .
C23 C 0.4407(6) 1.1132(14) 0.1583(9) 0.080(5) Uani 1 1 d . . .
C24 C 0.4270(5) 1.1741(12) 0.2273(11) 0.071(4) Uani 1 1 d . . .
C25 C 0.4599(5) 1.1395(11) 0.3123(9) 0.064(4) Uani 1 1 d . . .
C26 C 0.4896(5) 1.0583(13) 0.2943(9) 0.071(4) Uani 1 1 d . . .
C27 C 0.4800(6) 1.0409(14) 0.1983(10) 0.082(5) Uani 1 1 d . . .
C28 C 0.4202(8) 1.1283(16) 0.0543(10) 0.126(8) Uani 1 1 d . . .
H28A H 0.3953 1.1829 0.0424 0.190 Uiso 1 1 calc R . .
H28B H 0.4013 1.0707 0.0272 0.190 Uiso 1 1 calc R . .
H28C H 0.4515 1.1406 0.0291 0.190 Uiso 1 1 calc R . .
C29 C 0.3917(8) 1.2595(14) 0.2135(14) 0.130(8) Uani 1 1 d . . .
H29A H 0.4115 1.3137 0.1964 0.196 Uiso 1 1 calc R . .
H29B H 0.3812 1.2747 0.2687 0.196 Uiso 1 1 calc R . .
H29C H 0.3591 1.2466 0.1664 0.196 Uiso 1 1 calc R . .
C30 C 0.4638(6) 1.1793(13) 0.4049(10) 0.094(5) Uani 1 1 d . . .
H30A H 0.4737 1.1278 0.4486 0.141 Uiso 1 1 calc R . .
H30B H 0.4285 1.2061 0.4079 0.141 Uiso 1 1 calc R . .
H30C H 0.4915 1.2295 0.4177 0.141 Uiso 1 1 calc R . .
C31 C 0.5308(6) 0.9992(14) 0.3676(13) 0.112(7) Uani 1 1 d . . .
H31A H 0.5681 1.0182 0.3680 0.167 Uiso 1 1 calc R . .
H31B H 0.5261 0.9308 0.3544 0.167 Uiso 1 1 calc R . .
H31C H 0.5238 1.0121 0.4259 0.167 Uiso 1 1 calc R . .
C32 C 0.5082(8) 0.9692(15) 0.1502(14) 0.124(7) Uani 1 1 d . . .
H32A H 0.5113 0.9075 0.1809 0.186 Uiso 1 1 calc R . .
H32B H 0.5445 0.9928 0.1498 0.186 Uiso 1 1 calc R . .
H32C H 0.4868 0.9613 0.0891 0.186 Uiso 1 1 calc R . .
C33 C 0.2754(8) 0.4304(16) 0.9790(13) 0.112(6) Uani 1 1 d . . .
H33 H 0.2948 0.4687 0.9417 0.135 Uiso 1 1 calc R . .
C34 C 0.1950(14) 0.060(3) 0.726(2) 0.206(13) Uani 1 1 d U . .
H34 H 0.2147 0.0151 0.6941 0.247 Uiso 1 1 calc R . .
Cl1 Cl 0.2916(4) 0.3066(6) 0.9690(6) 0.206(3) Uani 1 1 d U . .
Cl2 Cl 0.2985(3) 0.4679(6) 1.0896(5) 0.164(3) Uani 1 1 d U . .
Cl3 Cl 0.2061(3) 0.4427(7) 0.9352(5) 0.179(3) Uani 1 1 d U . .
Cl4 Cl 0.2439(6) 0.1337(10) 0.8101(9) 0.300(6) Uani 1 1 d U . .
Cl5 Cl 0.1630(5) 0.1540(9) 0.6546(8) 0.267(5) Uani 1 1 d U . .
Cl6 Cl 0.1565(5) 0.0018(7) 0.7786(8) 0.223(4) Uani 1 1 d U . .
Cl9 Cl 0.1586(8) 0.7817(14) -0.0541(13) 0.216(7) Uiso 0.50 1 d PD . .
Cl7 Cl 0.0954(8) 0.6321(15) -0.0070(12) 0.212(7) Uiso 0.50 1 d PD . .
Cl8 Cl 0.1874(11) 0.686(2) 0.0947(18) 0.294(11) Uiso 0.50 1 d PD . .
C35 C 0.1256(12) 0.7466(17) 0.0334(18) 0.24(3) Uiso 0.50 1 d PD . .
H35A H 0.1061 0.7940 0.0626 0.284 Uiso 0.50 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
Ir1 C23 2.131(14) . ?
Ir1 C24 2.147(15) . ?
Ir1 C26 2.149(13) . ?
Ir1 N1 2.159(8) . ?
Ir1 C27 2.187(14) . ?
Ir1 C25 2.194(13) . ?
Ir1 S1 2.337(4) . ?
Ir1 S2 2.364(3) . ?
Zn1 N2 2.048(7) . ?
Zn1 N2 2.048(7) 3_575 ?
Zn1 N3 2.060(8) 3_575 ?
Zn1 N3 2.060(8) . ?
Zn1 N4 2.483(9) 4_575 ?
Zn1 N4 2.483(9) 2 ?
S1 C1 1.771(16) . ?
S2 C2 1.755(15) . ?
N1 C3 1.321(14) . ?
N1 C7 1.342(14) . ?
N2 C9 1.357(12) . ?
N2 C12 1.381(13) . ?
N3 C17 1.368(12) . ?
N3 C14 1.370(12) . ?
N4 C22 1.291(15) . ?
N4 C18 1.307(15) . ?
N4 Zn1 2.483(9) 2_545 ?
B3 C2 1.722(18) . ?
B3 B4 1.72(3) . ?
B3 C1 1.73(2) . ?
B3 B8 1.75(3) . ?
B3 B7 1.77(3) . ?
B3 H3 1.1000 . ?
B4 B8 1.72(4) . ?
B4 B9 1.73(3) . ?
B4 C1 1.75(3) . ?
B4 B5 1.77(3) . ?
B4 H4 1.1000 . ?
B5 C1 1.69(2) . ?
B5 B6 1.77(3) . ?
B5 B9 1.79(4) . ?
B5 B10 1.83(4) . ?
B5 H5 1.1000 . ?
B6 C1 1.72(2) . ?
B6 C2 1.72(2) . ?
B6 B11 1.77(3) . ?
B6 B10 1.80(3) . ?
B6 H6 1.1000 . ?
B7 C2 1.75(2) . ?
B7 B12 1.76(3) . ?
B7 B8 1.79(3) . ?
B7 B11 1.80(3) . ?
B7 H7 1.1000 . ?
B8 B9 1.73(4) . ?
B8 B12 1.77(3) . ?
B8 H8 1.1000 . ?
B9 B12 1.70(4) . ?
B9 B10 1.76(3) . ?
B9 H9 1.1000 . ?
B10 B12 1.64(4) . ?
B10 B11 1.68(3) . ?
B10 H10 1.1000 . ?
B11 C2 1.73(2) . ?
B11 B12 1.74(3) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C1 C2 1.67(2) . ?
C3 C4 1.347(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.384(14) . ?
C5 C8 1.511(13) . ?
C6 C7 1.356(14) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C17 1.386(13) 3_575 ?
C8 C9 1.401(14) . ?
C9 C10 1.443(14) . ?
C10 C11 1.316(16) . ?
C10 H10A 0.9300 . ?
C11 C12 1.438(14) . ?
C11 H11A 0.9300 . ?
C12 C13 1.397(14) . ?
C13 C14 1.394(14) . ?
C13 C20 1.498(14) . ?
C14 C15 1.441(14) . ?
C15 C16 1.337(14) . ?
C15 H15A 0.9300 . ?
C16 C17 1.451(14) . ?
C16 H16A 0.9300 . ?
C17 C8 1.386(13) 3_575 ?
C18 C19 1.402(17) . ?
C18 H18A 0.9300 . ?
C19 C20 1.349(16) . ?
C19 H19A 0.9300 . ?
C20 C21 1.352(15) . ?
C21 C22 1.388(17) . ?
C21 H21A 0.9300 . ?
C22 H22 0.9300 . ?
C23 C27 1.42(2) . ?
C23 C24 1.44(2) . ?
C23 C28 1.555(19) . ?
C24 C25 1.434(18) . ?
C24 C29 1.45(2) . ?
C25 C26 1.40(2) . ?
C25 C30 1.493(18) . ?
C26 C27 1.442(19) . ?
C26 C31 1.55(2) . ?
C27 C32 1.50(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 Cl3 1.700(19) . ?
C33 Cl2 1.72(2) . ?
C33 Cl1 1.76(2) . ?
C33 H33 0.9800 . ?
C34 Cl6 1.60(3) . ?
C34 Cl5 1.75(3) . ?
C34 Cl4 1.84(3) . ?
C34 H34 0.9800 . ?
Cl9 C35 1.790(10) . ?
Cl7 C35 1.784(10) . ?
Cl8 C35 1.795(10) . ?
C35 H35A 0.9800 . ?
