#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:46:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178754 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100865.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_4100865
loop_
_publ_author_name
'Arthur J. Esswein'
'Adam S. Veige'
'Daniel G.Nocera'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C96 H102 Cl4 F72 Ir4 O24 P12'
_chemical_formula_weight         4290.02
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8372(18)
_cell_length_b                   27.313(3)
_cell_length_c                   38.801(3)
_cell_measurement_temperature    100(2)
_cell_volume                     28441(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.004
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      'F d d d'
_cod_database_code               4100865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.890637(4) 0.687281(4) 0.121947(3) 0.01344(3) Uani 1 1 d . . .
Cl1 Cl 0.94202(3) 0.70968(3) 0.074232(18) 0.02180(15) Uani 1 1 d . . .
P1 P 0.82827(3) 0.67633(2) 0.083814(18) 0.01310(13) Uani 1 1 d . . .
P2 P 0.84893(3) 0.68367(3) 0.169728(18) 0.01317(13) Uani 1 1 d . . .
P3 P 0.96388(3) 0.67150(3) 0.147553(18) 0.01374(14) Uani 1 1 d . . .
O1 O 0.77307(7) 0.66735(7) 0.09889(5) 0.0169(4) Uani 1 1 d . . .
O2 O 0.81792(7) 0.71360(7) 0.05226(5) 0.0187(4) Uani 1 1 d . . .
O3 O 0.79100(7) 0.70047(7) 0.17174(5) 0.0158(4) Uani 1 1 d . . .
O4 O 0.87479(7) 0.71939(7) 0.19795(5) 0.0166(4) Uani 1 1 d . . .
O5 O 1.00733(7) 0.71238(7) 0.14857(5) 0.0194(4) Uani 1 1 d . . .
O6 O 0.96003(7) 0.65429(7) 0.18686(5) 0.0182(4) Uani 1 1 d . . .
C1 C 0.84133(10) 0.62654(10) 0.19292(7) 0.0155(5) Uani 1 1 d . . .
H1A H 0.8721 0.6201 0.2062 0.019 Uiso 1 1 calc R . .
H1B H 0.8138 0.6304 0.2097 0.019 Uiso 1 1 calc R . .
C2 C 1.00024(14) 0.6250 0.1250 0.0170(8) Uani 1 2 d S . .
H2A H 1.0221 0.6416 0.1081 0.020 Uiso 0.50 1 calc PR . .
H2B H 1.0221 0.6084 0.1419 0.020 Uiso 0.50 1 calc PR . .
C3 C 0.73183(10) 0.65541(11) 0.07673(8) 0.0188(6) Uani 1 1 d . . .
H3A H 0.7231 0.6204 0.0791 0.023 Uiso 1 1 calc R . .
H3B H 0.7406 0.6619 0.0524 0.023 Uiso 1 1 calc R . .
C4 C 0.68887(11) 0.68690(12) 0.08748(8) 0.0225(6) Uani 1 1 d . . .
C5 C 0.83242(11) 0.76367(10) 0.05230(7) 0.0191(6) Uani 1 1 d . . .
H5A H 0.8610 0.7688 0.0680 0.023 Uiso 1 1 calc R . .
H5B H 0.8045 0.7846 0.0601 0.023 Uiso 1 1 calc R . .
C6 C 0.84665(12) 0.77611(11) 0.01620(8) 0.0228(6) Uani 1 1 d . . .
C7 C 0.77642(11) 0.74764(10) 0.15936(8) 0.0193(6) Uani 1 1 d . . .
H7A H 0.7660 0.7455 0.1349 0.023 Uiso 1 1 calc R . .
H7B H 0.8046 0.7709 0.1611 0.023 Uiso 1 1 calc R . .
C8 C 0.73346(12) 0.76471(12) 0.18147(9) 0.0273(7) Uani 1 1 d . . .
C9 C 0.85646(11) 0.72352(10) 0.23232(7) 0.0179(6) Uani 1 1 d . . .
H9A H 0.8732 0.6996 0.2476 0.021 Uiso 1 1 calc R . .
H9B H 0.8201 0.7173 0.2329 0.021 Uiso 1 1 calc R . .
C10 C 0.86765(11) 0.77495(11) 0.24380(8) 0.0208(6) Uani 1 1 d . . .
C11 C 0.99418(11) 0.76141(11) 0.15737(9) 0.0248(7) Uani 1 1 d . . .
H11A H 0.9735 0.7619 0.1785 0.030 Uiso 1 1 calc R . .
H11B H 0.9751 0.7769 0.1384 0.030 Uiso 1 1 calc R . .
C12 C 1.04216(11) 0.78793(11) 0.16319(8) 0.0208(6) Uani 1 1 d . . .
C13 C 1.00185(11) 0.63914(11) 0.20702(8) 0.0204(6) Uani 1 1 d . . .
H13A H 1.0316 0.6590 0.2013 0.024 Uiso 1 1 calc R . .
H13B H 1.0096 0.6042 0.2027 0.024 Uiso 1 1 calc R . .
C14 C 0.98677(11) 0.64685(12) 0.24398(8) 0.0225(6) Uani 1 1 d . . .
F1 F 0.64875(7) 0.67626(8) 0.06850(5) 0.0325(5) Uani 1 1 d . . .
F2 F 0.67726(7) 0.68054(8) 0.12054(5) 0.0365(5) Uani 1 1 d . . .
F3 F 0.69869(7) 0.73451(7) 0.08329(5) 0.0353(5) Uani 1 1 d . . .
F4 F 0.80757(7) 0.77229(7) -0.00559(5) 0.0293(4) Uani 1 1 d . . .
F5 F 0.88231(7) 0.74775(8) 0.00354(5) 0.0339(5) Uani 1 1 d . . .
F6 F 0.86270(8) 0.82255(7) 0.01416(5) 0.0369(5) Uani 1 1 d . . .
F7 F 0.69553(7) 0.73339(8) 0.18107(6) 0.0398(5) Uani 1 1 d . . .
F8 F 0.71696(8) 0.80765(8) 0.16981(6) 0.0458(6) Uani 1 1 d . . .
F9 F 0.74639(7) 0.77062(8) 0.21440(5) 0.0357(5) Uani 1 1 d . . .
F10 F 0.84808(7) 0.80836(6) 0.22282(5) 0.0301(4) Uani 1 1 d . . .
F11 F 0.84941(8) 0.78327(7) 0.27536(5) 0.0340(5) Uani 1 1 d . . .
F12 F 0.91661(7) 0.78389(7) 0.24512(5) 0.0324(4) Uani 1 1 d . . .
F13 F 1.07178(7) 0.78682(7) 0.13551(5) 0.0332(5) Uani 1 1 d . . .
F14 F 1.06860(7) 0.76886(7) 0.18895(5) 0.0319(4) Uani 1 1 d . . .
F15 F 1.03339(7) 0.83480(7) 0.17081(5) 0.0344(5) Uani 1 1 d . . .
F16 F 1.02279(7) 0.63032(7) 0.26507(5) 0.0278(4) Uani 1 1 d . . .
F17 F 0.97950(7) 0.69406(7) 0.25121(5) 0.0291(4) Uani 1 1 d . . .
F18 F 0.94484(7) 0.62327(8) 0.25207(5) 0.0336(5) Uani 1 1 d . . .
C1S C 0.81465(15) 0.60770(14) 0.29667(10) 0.0400(9) Uani 1 1 d . . .
H1S H 0.8377 0.5819 0.3006 0.048 Uiso 1 1 calc R . .
C2S C 0.77614(14) 0.60181(14) 0.27353(9) 0.0355(8) Uani 1 1 d . . .
H2S H 0.7724 0.5716 0.2617 0.043 Uiso 1 1 calc R . .
C3S C 0.74305(14) 0.63925(14) 0.26737(9) 0.0342(8) Uani 1 1 d . . .
H3S H 0.7169 0.6350 0.2512 0.041 Uiso 1 1 calc R . .
C4S C 0.74802(14) 0.68314(13) 0.28483(9) 0.0335(8) Uani 1 1 d . . .
H4S H 0.7253 0.7091 0.2806 0.040 Uiso 1 1 calc R . .
C5S C 0.78573(14) 0.68923(14) 0.30824(9) 0.0357(8) Uani 1 1 d . . .
H5S H 0.7887 0.7193 0.3204 0.043 Uiso 1 1 calc R . .
C6S C 0.81941(15) 0.65211(15) 0.31430(10) 0.0412(9) Uani 1 1 d . . .
H6S H 0.8457 0.6567 0.3304 0.049 Uiso 1 1 calc R . .
C7S C 0.6250 0.1250 0.08942(11) 0.0236(9) Uani 1 2 d S . .
H7S H 0.6250 0.1250 0.0649 0.028 Uiso 1 2 calc SR . .
C8S C 0.62514(11) 0.08110(12) 0.10715(8) 0.0235(6) Uani 1 1 d . . .
H8S H 0.6254 0.0510 0.0949 0.028 Uiso 1 1 calc R . .
C9S C 0.84957(14) 0.87674(12) 0.09320(9) 0.0350(8) Uani 1 1 d . . .
H9S H 0.8320 0.8781 0.0720 0.042 Uiso 1 1 calc R . .
C10S C 0.82388(15) 0.87834(12) 0.12382(11) 0.0399(9) Uani 1 1 d . . .
H10S H 0.7886 0.8805 0.1238 0.048 Uiso 1 1 calc R . .
C11S C 0.84936(17) 0.87677(15) 0.15453(10) 0.0506(12) Uani 1 1 d . . .
H11S H 0.8317 0.8781 0.1757 0.061 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
Ir1 P2 2.1679(7) . ?
Ir1 P3 2.2442(7) . ?
Ir1 P1 2.2538(7) . ?
Ir1 Cl1 2.3882(7) . ?
P1 O1 1.612(2) . ?
P1 O2 1.616(2) . ?
P1 C1 1.812(3) 8_554 ?
P2 O4 1.622(2) . ?
P2 O3 1.623(2) . ?
P2 C1 1.813(3) . ?
P3 O6 1.599(2) . ?
P3 O5 1.615(2) . ?
P3 C2 1.825(2) . ?
O1 C3 1.439(3) . ?
O2 C5 1.422(3) . ?
O3 C7 1.430(3) . ?
O4 C9 1.426(3) . ?
O5 C11 1.426(3) . ?
O6 C13 1.429(3) . ?
C1 P1 1.812(3) 8_554 ?
C2 P3 1.825(2) 8_554 ?
C3 C4 1.498(4) . ?
C4 F2 1.331(3) . ?
C4 F1 1.336(3) . ?
C4 F3 1.337(4) . ?
C5 C6 1.491(4) . ?
C6 F5 1.325(4) . ?
C6 F6 1.342(3) . ?
C6 F4 1.351(4) . ?
C7 C8 1.511(4) . ?
C8 F7 1.330(4) . ?
C8 F8 1.333(4) . ?
C8 F9 1.334(4) . ?
C9 C10 1.504(4) . ?
C10 F10 1.331(3) . ?
C10 F12 1.337(3) . ?
C10 F11 1.338(3) . ?
C11 C12 1.495(4) . ?
C12 F14 1.332(3) . ?
C12 F15 1.335(3) . ?
C12 F13 1.336(3) . ?
C13 C14 1.505(4) . ?
C14 F17 1.334(4) . ?
C14 F18 1.334(4) . ?
C14 F16 1.345(3) . ?
C1S C2S 1.378(5) . ?
C1S C6S 1.398(5) . ?
C2S C3S 1.375(5) . ?
C3S C4S 1.383(5) . ?
C4S C5S 1.370(5) . ?
C5S C6S 1.378(5) . ?
C7S C8S 1.383(4) 14_545 ?
C7S C8S 1.383(4) . ?
C8S C8S 1.385(6) 11_554 ?
C9S C9S 1.368(8) 2_665 ?
C9S C10S 1.374(5) . ?
C10S C11S 1.375(6) . ?
C11S C11S 1.379(9) 2_665 ?
