#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060649.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_4060649
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0508435
_journal_year                    2006
_chemical_formula_sum            'C66 H88 B4 Cl16 F16 Ir4 N4'
_chemical_formula_weight         2620.64
_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                98.667(12)
_cell_angle_beta                 99.072(12)
_cell_angle_gamma                100.045(12)
_cell_formula_units_Z            1
_cell_length_a                   9.414(8)
_cell_length_b                   12.751(11)
_cell_length_c                   20.270(17)
_cell_measurement_temperature    298(2)
_cell_volume                     2326(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.871
_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               4060649
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
Ir1 Ir 0.82098(6) 0.75329(4) 0.27041(3) 0.04961(19) Uani 1 1 d . . .
Ir2 Ir 0.57600(6) 0.50429(4) 0.29499(3) 0.04905(19) Uani 1 1 d . . .
Cl1 Cl 0.5689(4) 0.6937(3) 0.28844(16) 0.0522(8) Uani 1 1 d . . .
Cl2 Cl 0.8262(4) 0.5634(3) 0.27800(17) 0.0543(8) Uani 1 1 d . . .
N1 N 0.7403(11) 0.7006(8) 0.1649(5) 0.044(3) Uani 1 1 d . . .
N2 N 0.4922(11) 0.5312(8) -0.1879(5) 0.042(2) Uani 1 1 d . . .
C1 C 0.6273(16) 0.7307(11) 0.1332(7) 0.059(4) Uani 1 1 d . . .
H1 H 0.5769 0.7730 0.1587 0.070 Uiso 1 1 calc R . .
C2 C 0.5787(16) 0.7034(11) 0.0641(7) 0.062(4) Uani 1 1 d . . .
H2 H 0.4974 0.7272 0.0439 0.074 Uiso 1 1 calc R . .
C3 C 0.6508(13) 0.6407(9) 0.0249(6) 0.041(3) Uani 1 1 d . . .
C4 C 0.7693(15) 0.6075(12) 0.0578(7) 0.063(4) Uani 1 1 d . . .
H4 H 0.8208 0.5646 0.0335 0.076 Uiso 1 1 calc R . .
C5 C 0.8113(15) 0.6383(12) 0.1277(7) 0.061(4) Uani 1 1 d . . .
H5 H 0.8914 0.6152 0.1496 0.074 Uiso 1 1 calc R . .
C6 C 0.5979(14) 0.6058(10) -0.0494(7) 0.046(3) Uani 1 1 d . . .
C7 C 0.4726(15) 0.6332(11) -0.0823(6) 0.056(4) Uani 1 1 d . . .
H7 H 0.4203 0.6756 -0.0581 0.067 Uiso 1 1 calc R . .
C8 C 0.4280(14) 0.5980(11) -0.1490(7) 0.059(4) Uani 1 1 d . . .
H8 H 0.3471 0.6209 -0.1704 0.071 Uiso 1 1 calc R . .
C9 C 0.6143(16) 0.5075(11) -0.1548(7) 0.059(4) Uani 1 1 d . . .
H9 H 0.6648 0.4645 -0.1797 0.071 Uiso 1 1 calc R . .
C10 C 0.6678(16) 0.5416(12) -0.0887(7) 0.061(4) Uani 1 1 d . . .
H10 H 0.7529 0.5218 -0.0690 0.074 Uiso 1 1 calc R . .
C11 C 0.9708(18) 0.8922(12) 0.2556(9) 0.071(5) Uani 1 1 d . . .
C12 C 0.8672(17) 0.9253(11) 0.2942(8) 0.066(4) Uani 1 1 d . . .
C13 C 0.8854(18) 0.8878(12) 0.3557(7) 0.069(4) Uani 1 1 d . . .
C14 C 0.999(2) 0.8243(13) 0.3542(8) 0.083(6) Uani 1 1 d . . .
C15 C 1.0460(16) 0.8264(13) 0.2908(9) 0.070(4) Uani 1 1 d . . .
C16 C 0.761(2) 0.9994(14) 0.2767(10) 0.105(7) Uani 1 1 d . . .
H16A H 0.6667 0.9703 0.2857 0.157 Uiso 1 1 calc R . .
H16B H 0.7525 1.0040 0.2294 0.157 Uiso 1 1 calc R . .
H16C H 0.7982 1.0703 0.3038 0.157 Uiso 1 1 calc R . .
C17 C 0.803(2) 0.9057(15) 0.4134(8) 0.103(6) Uani 1 1 d . . .
H17A H 0.8468 0.9743 0.4422 0.154 Uiso 1 1 calc R . .
H17B H 0.8073 0.8489 0.4393 0.154 Uiso 1 1 calc R . .
H17C H 0.7022 0.9052 0.3952 0.154 Uiso 1 1 calc R . .
C18 C 1.057(2) 0.7667(16) 0.4097(10) 0.115(7) Uani 1 1 d . . .
H18A H 1.1140 0.7175 0.3922 0.172 Uiso 1 1 calc R . .
H18B H 0.9754 0.7269 0.4249 0.172 Uiso 1 1 calc R . .
H18C H 1.1168 0.8190 0.4471 0.172 Uiso 1 1 calc R . .
C19 C 1.1673(19) 0.7742(17) 0.2688(11) 0.111(7) Uani 1 1 d . . .
H19A H 1.2291 0.8235 0.2488 0.166 Uiso 1 1 calc R . .
H19B H 1.1252 0.7092 0.2360 0.166 Uiso 1 1 calc R . .
H19C H 1.2248 0.7566 0.3076 0.166 Uiso 1 1 calc R . .
C20 C 0.989(2) 0.9246(14) 0.1893(8) 0.095(6) Uani 1 1 d . . .
H20A H 1.0275 1.0011 0.1964 0.142 Uiso 1 1 calc R . .
H20B H 0.8961 0.9071 0.1589 0.142 Uiso 1 1 calc R . .
H20C H 1.0567 0.8863 0.1699 0.142 Uiso 1 1 calc R . .
C21 C 0.4330(18) 0.3618(11) 0.3092(8) 0.064(4) Uani 1 1 d . . .
C22 C 0.4045(19) 0.4585(12) 0.3475(8) 0.068(4) Uani 1 1 d . . .
C23 C 0.5338(19) 0.5110(11) 0.3954(7) 0.061(4) Uani 1 1 d . . .
C24 C 0.6391(19) 0.4483(14) 0.3888(7) 0.072(5) Uani 1 1 d . . .
C25 C 0.5812(19) 0.3594(11) 0.3305(8) 0.071(5) Uani 1 1 d . . .
C26 C 0.325(2) 0.2821(13) 0.2542(8) 0.095(6) Uani 1 1 d . . .
H26A H 0.3666 0.2727 0.2139 0.143 Uiso 1 1 calc R . .
H26B H 0.2364 0.3088 0.2447 0.143 Uiso 1 1 calc R . .
H26C H 0.3038 0.2138 0.2688 0.143 Uiso 1 1 calc R . .
C27 C 0.255(2) 0.4939(15) 0.3380(11) 0.109(7) Uani 1 1 d . . .
H27A H 0.2319 0.5173 0.3817 0.163 Uiso 1 1 calc R . .
H27B H 0.1795 0.4338 0.3133 0.163 Uiso 1 1 calc R . .
H27C H 0.2593 0.5524 0.3131 0.163 Uiso 1 1 calc R . .
C28 C 0.544(2) 0.6128(14) 0.4479(8) 0.110(7) Uani 1 1 d . . .
H28A H 0.6448 0.6434 0.4675 0.165 Uiso 1 1 calc R . .
H28B H 0.4917 0.5942 0.4830 0.165 Uiso 1 1 calc R . .
H28C H 0.5004 0.6647 0.4262 0.165 Uiso 1 1 calc R . .
C29 C 0.794(2) 0.4724(15) 0.4297(10) 0.110(7) Uani 1 1 d . . .
H29A H 0.8154 0.5444 0.4560 0.165 Uiso 1 1 calc R . .
H29B H 0.8622 0.4668 0.3995 0.165 Uiso 1 1 calc R . .
H29C H 0.8024 0.4212 0.4596 0.165 Uiso 1 1 calc R . .
C30 C 0.659(2) 0.2717(13) 0.3064(9) 0.095(6) Uani 1 1 d . . .
H30A H 0.6258 0.2082 0.3243 0.143 Uiso 1 1 calc R . .
H30B H 0.7628 0.2961 0.3218 0.143 Uiso 1 1 calc R . .
H30C H 0.6371 0.2548 0.2576 0.143 Uiso 1 1 calc R . .
B1 B 0.1720(19) 0.7087(16) 0.0685(9) 0.129(12) Uani 1 1 d D . .
F1 F 0.0660(12) 0.7684(9) 0.0563(7) 0.130(4) Uani 1 1 d D . .
F2 F 0.2324(18) 0.6793(18) 0.0135(7) 0.227(10) Uani 1 1 d D . .
F3 F 0.127(2) 0.6302(15) 0.1042(11) 0.219(9) Uani 1 1 d D . .
F4 F 0.294(2) 0.7659(18) 0.1147(11) 0.236(10) Uani 1 1 d D . .
B2 B 0.0743(16) 0.2266(13) 0.4006(8) 0.25(3) Uani 1 1 d D . .
F5 F 0.2155(15) 0.2798(11) 0.4193(8) 0.196(7) Uani 1 1 d D . .
F6 F 0.0319(17) 0.2195(17) 0.3331(7) 0.251(11) Uani 1 1 d D . .
F7 F 0.060(2) 0.1273(12) 0.4184(9) 0.237(10) Uani 1 1 d D . .
F8 F -0.015(3) 0.281(2) 0.4331(12) 0.361(17) Uani 1 1 d DU . .
C31 C 0.585(4) 0.901(3) 0.5691(17) 0.222(16) Uani 1 1 d . . .
H31A H 0.6390 0.8437 0.5736 0.267 Uiso 1 1 calc R . .
H31B H 0.6289 0.9450 0.5396 0.267 Uiso 1 1 calc R . .
Cl3 Cl 0.4131(10) 0.8447(7) 0.5309(5) 0.198(4) Uani 1 1 d . . .
Cl4 Cl 0.6075(10) 0.9778(8) 0.6448(6) 0.247(6) Uani 1 1 d . . .
C32 C 0.966(4) 0.245(3) 0.1164(17) 0.208(14) Uani 1 1 d U . .
H32A H 0.9641 0.2436 0.0683 0.250 Uiso 1 1 calc R . .
H32B H 1.0483 0.2152 0.1348 0.250 Uiso 1 1 calc R . .
Cl5 Cl 0.9783(9) 0.3800(8) 0.1604(6) 0.230(5) Uani 1 1 d . . .
Cl6 Cl 0.8073(18) 0.1724(12) 0.1284(8) 0.321(7) Uani 1 1 d U . .
C33 C 0.646(8) 0.959(7) 0.988(5) 0.57(6) Uani 1 1 d U . .
H33A H 0.6759 1.0307 1.0159 0.680 Uiso 1 1 calc R . .
H33B H 0.5772 0.9115 1.0070 0.680 Uiso 1 1 calc R . .
Cl7 Cl 0.782(2) 0.9055(15) 0.9650(10) 0.384(9) Uani 1 1 d U . .
Cl8 Cl 0.583(2) 0.9560(16) 0.8804(12) 0.435(11) Uani 1 1 d U . .
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 C15 2.109(14) . ?
Ir1 N1 2.117(9) . ?
Ir1 C12 2.125(13) . ?
Ir1 C14 2.151(14) . ?
Ir1 C11 2.154(13) . ?
Ir1 C13 2.170(13) . ?
Ir1 Cl2 2.457(4) . ?
Ir1 Cl1 2.464(4) . ?
Ir2 C25 2.087(12) . ?
Ir2 C22 2.117(15) . ?
Ir2 N2 2.119(9) 2_665 ?
Ir2 C23 2.126(13) . ?
Ir2 C21 2.150(14) . ?
Ir2 C24 2.163(13) . ?
Ir2 Cl2 2.439(4) . ?
Ir2 Cl1 2.451(4) . ?
N1 C1 1.301(15) . ?
N1 C5 1.345(16) . ?
N2 C9 1.342(16) . ?
N2 C8 1.357(16) . ?
N2 Ir2 2.119(9) 2_665 ?
C1 C2 1.374(17) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(17) . ?
C3 C6 1.483(16) . ?
C4 C5 1.384(17) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.378(18) . ?
C6 C7 1.387(17) . ?
C7 C8 1.333(17) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.331(17) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.39(2) . ?
C11 C12 1.42(2) . ?
C11 C20 1.49(2) . ?
C12 C13 1.40(2) . ?
C12 C16 1.53(2) . ?
C13 C14 1.45(2) . ?
C13 C17 1.51(2) . ?
C14 C15 1.43(2) . ?
C14 C18 1.51(2) . ?
C15 C19 1.51(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C25 1.40(2) . ?
C21 C22 1.44(2) . ?
C21 C26 1.50(2) . ?
C22 C23 1.42(2) . ?
C22 C27 1.55(2) . ?
C23 C24 1.39(2) . ?
C23 C28 1.53(2) . ?
C24 C25 1.47(2) . ?
C24 C29 1.51(2) . ?
C25 C30 1.50(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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 . ?
B1 F2 1.362(10) . ?
B1 F3 1.367(10) . ?
B1 F1 1.371(9) . ?
B1 F4 1.377(10) . ?
B2 F6 1.348(9) . ?
B2 F5 1.349(9) . ?
B2 F7 1.358(9) . ?
B2 F8 1.363(10) . ?
C31 Cl4 1.65(3) . ?
C31 Cl3 1.66(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 Cl6 1.68(3) . ?
C32 Cl5 1.79(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 Cl7 1.65(7) . ?
C33 Cl8 2.16(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
