#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178755 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100963.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_4100963
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C39 H53 Br Ir N P2'
_chemical_formula_weight         869.87
_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                 100.084(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6084(1)
_cell_length_b                   14.6474(1)
_cell_length_c                   16.0669(1)
_cell_measurement_temperature    90.0(2)
_cell_volume                     3616.51(4)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.598
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100963
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
Ir Ir 0.688941(6) 0.004859(6) 0.197784(6) 0.00948(5) Uani 1 1 d . . .
Br Br 0.527875(17) -0.001226(18) 0.144852(18) 0.01398(7) Uani 1 1 d . . .
N N 0.80731(15) 0.01026(15) 0.27523(16) 0.0118(5) Uani 1 1 d . . .
P1 P 0.70645(5) -0.15106(5) 0.21150(5) 0.01163(15) Uani 1 1 d . . .
P2 P 0.69558(5) 0.16192(5) 0.21055(5) 0.01094(15) Uani 1 1 d . . .
C1 C 0.91185(19) -0.0735(2) 0.38382(19) 0.0167(6) Uani 1 1 d . . .
H1 H 0.9303 -0.0187 0.4132 0.020 Uiso 1 1 calc R . .
C2 C 0.9503(2) -0.1557(2) 0.4119(2) 0.0209(7) Uani 1 1 d . . .
H2 H 0.9958 -0.1553 0.4597 0.025 Uiso 1 1 calc R . .
C3 C 0.92545(19) -0.2387(2) 0.3732(2) 0.0193(7) Uani 1 1 d . . .
C4 C 0.9733(2) -0.3257(2) 0.4013(2) 0.0282(8) Uani 1 1 d . . .
H4A H 1.0266 -0.3290 0.3770 0.042 Uiso 1 1 calc R . .
H4B H 0.9361 -0.3782 0.3820 0.042 Uiso 1 1 calc R . .
H4C H 0.9884 -0.3266 0.4631 0.042 Uiso 1 1 calc R . .
C5 C 0.85388(19) -0.2372(2) 0.3079(2) 0.0161(6) Uani 1 1 d . . .
H5 H 0.8330 -0.2932 0.2822 0.019 Uiso 1 1 calc R . .
C6 C 0.81146(18) -0.15572(19) 0.27866(18) 0.0127(6) Uani 1 1 d . . .
C7 C 0.84488(19) -0.07048(19) 0.3114(2) 0.0144(6) Uani 1 1 d . . .
C8 C 0.85251(18) 0.09396(19) 0.28564(18) 0.0133(6) Uani 1 1 d . . .
C9 C 0.94370(18) 0.1021(2) 0.30945(19) 0.0159(6) Uani 1 1 d . . .
H9 H 0.9784 0.0485 0.3182 0.019 Uiso 1 1 calc R . .
C10 C 0.98347(19) 0.1869(2) 0.3202(2) 0.0176(6) Uani 1 1 d . . .
H10 H 1.0448 0.1897 0.3377 0.021 Uiso 1 1 calc R . .
C11 C 0.93677(19) 0.2681(2) 0.30634(19) 0.0171(6) Uani 1 1 d . . .
C12 C 0.9809(2) 0.3596(2) 0.3197(2) 0.0225(7) Uani 1 1 d . . .
H12A H 1.0173 0.3691 0.2766 0.034 Uiso 1 1 calc R . .
H12B H 1.0173 0.3615 0.3759 0.034 Uiso 1 1 calc R . .
H12C H 0.9368 0.4078 0.3153 0.034 Uiso 1 1 calc R . .
C13 C 0.84835(19) 0.2606(2) 0.27595(19) 0.0155(6) Uani 1 1 d . . .
H13 H 0.8151 0.3147 0.2626 0.019 Uiso 1 1 calc R . .
C14 C 0.80639(18) 0.17592(19) 0.26432(18) 0.0127(6) Uani 1 1 d . . .
C15 C 0.7734(2) -0.2216(2) 0.0715(2) 0.0200(7) Uani 1 1 d . . .
H15A H 0.7778 -0.2766 0.0377 0.030 Uiso 1 1 calc R . .
H15B H 0.8296 -0.2099 0.1080 0.030 Uiso 1 1 calc R . .
H15C H 0.7577 -0.1693 0.0339 0.030 Uiso 1 1 calc R . .
C16 C 0.70343(19) -0.2358(2) 0.12626(19) 0.0171(6) Uani 1 1 d . . .
H16 H 0.7145 -0.2968 0.1539 0.021 Uiso 1 1 calc R . .
C17 C 0.6122(2) -0.2393(2) 0.0724(2) 0.0250(7) Uani 1 1 d . . .
H17A H 0.5981 -0.1798 0.0454 0.038 Uiso 1 1 calc R . .
H17B H 0.5695 -0.2538 0.1085 0.038 Uiso 1 1 calc R . .
H17C H 0.6104 -0.2864 0.0288 0.038 Uiso 1 1 calc R . .
C18 C 0.62897(19) -0.1962(2) 0.27711(19) 0.0164(6) Uani 1 1 d . . .
H18 H 0.5690 -0.1873 0.2441 0.020 Uiso 1 1 calc R . .
C19 C 0.6381(2) -0.2971(2) 0.3002(2) 0.0235(7) Uani 1 1 d . . .
H19A H 0.6966 -0.3086 0.3322 0.035 Uiso 1 1 calc R . .
H19B H 0.6291 -0.3339 0.2485 0.035 Uiso 1 1 calc R . .
H19C H 0.5947 -0.3137 0.3348 0.035 Uiso 1 1 calc R . .
C20 C 0.6359(2) -0.1382(2) 0.3567(2) 0.0233(7) Uani 1 1 d . . .
H20A H 0.5913 -0.1573 0.3891 0.035 Uiso 1 1 calc R . .
H20B H 0.6273 -0.0738 0.3409 0.035 Uiso 1 1 calc R . .
H20C H 0.6937 -0.1462 0.3913 0.035 Uiso 1 1 calc R . .
C21 C 0.62246(19) 0.2044(2) 0.28075(19) 0.0154(6) Uani 1 1 d . . .
H21 H 0.5618 0.2026 0.2480 0.018 Uiso 1 1 calc R . .
C22 C 0.6265(2) 0.1384(2) 0.3544(2) 0.0246(7) Uani 1 1 d . . .
H22A H 0.6867 0.1338 0.3845 0.037 Uiso 1 1 calc R . .
H22B H 0.6064 0.0780 0.3330 0.037 Uiso 1 1 calc R . .
H22C H 0.5892 0.1607 0.3931 0.037 Uiso 1 1 calc R . .
C23 C 0.6400(2) 0.3016(2) 0.3132(2) 0.0228(7) Uani 1 1 d . . .
H23A H 0.5955 0.3195 0.3462 0.034 Uiso 1 1 calc R . .
H23B H 0.6381 0.3432 0.2651 0.034 Uiso 1 1 calc R . .
H23C H 0.6976 0.3046 0.3490 0.034 Uiso 1 1 calc R . .
C24 C 0.5900(2) 0.2343(2) 0.0690(2) 0.0227(7) Uani 1 1 d . . .
H24A H 0.5805 0.2830 0.0266 0.034 Uiso 1 1 calc R . .
H24B H 0.5463 0.2389 0.1058 0.034 Uiso 1 1 calc R . .
H24C H 0.5849 0.1748 0.0406 0.034 Uiso 1 1 calc R . .
C25 C 0.68083(19) 0.24395(19) 0.12198(19) 0.0153(6) Uani 1 1 d . . .
H25 H 0.6844 0.3065 0.1473 0.018 Uiso 1 1 calc R . .
C26 C 0.7510(2) 0.2383(2) 0.0667(2) 0.0203(7) Uani 1 1 d . . .
H26A H 0.7451 0.1806 0.0354 0.030 Uiso 1 1 calc R . .
H26B H 0.8086 0.2413 0.1025 0.030 Uiso 1 1 calc R . .
H26C H 0.7442 0.2895 0.0268 0.030 Uiso 1 1 calc R . .
C27 C 0.73863(18) 0.00599(18) 0.08980(18) 0.0120(6) Uani 1 1 d . . .
C28 C 0.68107(19) 0.00239(17) 0.01210(18) 0.0136(6) Uani 1 1 d . . .
H28 H 0.6201 -0.0006 0.0113 0.016 Uiso 1 1 calc R . .
C29 C 0.7129(2) 0.00310(18) -0.06407(19) 0.0167(6) Uani 1 1 d . . .
H29 H 0.6735 0.0004 -0.1163 0.020 Uiso 1 1 calc R . .
C30 C 0.8020(2) 0.0078(2) -0.0636(2) 0.0189(6) Uani 1 1 d . . .
H30 H 0.8237 0.0085 -0.1153 0.023 Uiso 1 1 calc R . .
C31 C 0.8585(2) 0.0115(2) 0.0128(2) 0.0180(6) Uani 1 1 d . . .
H31 H 0.9194 0.0147 0.0133 0.022 Uiso 1 1 calc R . .
C32 C 0.82769(19) 0.01057(18) 0.08893(18) 0.0133(6) Uani 1 1 d . . .
H32 H 0.8677 0.0131 0.1408 0.016 Uiso 1 1 calc R . .
C1T C 0.6645(2) -0.00096(19) 0.6218(2) 0.0234(7) Uani 1 1 d . . .
C2T C 0.6818(2) 0.0018(2) 0.5398(2) 0.0244(7) Uani 1 1 d . . .
H2T H 0.6348 0.0081 0.4938 0.029 Uiso 1 1 calc R . .
C3T C 0.7657(3) -0.0044(2) 0.5235(2) 0.0314(8) Uani 1 1 d . . .
H3T H 0.7760 -0.0027 0.4669 0.038 Uiso 1 1 calc R . .
C4T C 0.8348(2) -0.0133(2) 0.5903(2) 0.0303(8) Uani 1 1 d . . .
H4T H 0.8927 -0.0170 0.5798 0.036 Uiso 1 1 calc R . .
C5T C 0.8189(2) -0.0165(2) 0.6717(2) 0.0308(8) Uani 1 1 d . . .
H5T H 0.8661 -0.0234 0.7174 0.037 Uiso 1 1 calc R . .
C6T C 0.7337(2) -0.0098(2) 0.6880(2) 0.0269(8) Uani 1 1 d . . .
H6T H 0.7235 -0.0113 0.7446 0.032 Uiso 1 1 calc R . .
C7T C 0.5729(3) 0.0050(2) 0.6369(3) 0.0347(9) Uani 1 1 d . . .
H7T1 H 0.5470 0.0627 0.6141 0.052 Uiso 1 1 calc R . .
H7T2 H 0.5725 0.0024 0.6978 0.052 Uiso 1 1 calc R . .
H7T3 H 0.5391 -0.0462 0.6089 0.052 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
Ir C27 2.021(3) . ?
Ir N 2.040(2) . ?
Ir P1 2.3060(7) . ?
Ir P2 2.3104(7) . ?
Ir Br 2.5105(3) . ?
N C7 1.400(3) . ?
N C8 1.410(3) . ?
P1 C6 1.799(3) . ?
P1 C16 1.843(3) . ?
P1 C18 1.860(3) . ?
P2 C14 1.805(3) . ?
P2 C25 1.846(3) . ?
P2 C21 1.847(3) . ?
C1 C2 1.385(4) . ?
C1 C7 1.422(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C5 1.392(4) . ?
C3 C4 1.506(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.405(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(4) . ?
C8 C14 1.411(4) . ?
C8 C9 1.413(4) . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C13 1.385(4) . ?
C11 C12 1.505(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.400(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.532(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.533(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.523(4) . ?
C18 C19 1.524(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.520(4) . ?
C21 C23 1.525(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.527(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.394(4) . ?
C27 C28 1.406(4) . ?
C28 C29 1.399(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C1T C6T 1.383(5) . ?
C1T C2T 1.392(5) . ?
C1T C7T 1.493(5) . ?
C2T C3T 1.383(5) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.388(5) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.373(5) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.404(5) . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
C7T H7T1 0.9800 . ?
C7T H7T2 0.9800 . ?
C7T H7T3 0.9800 . ?
