#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061905.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_4061905
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C39 H42 B Cl2 N6 O0 Rh'
_chemical_formula_weight         779.41
_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                107.272(14)
_cell_angle_beta                 96.892(13)
_cell_angle_gamma                113.646(13)
_cell_formula_units_Z            2
_cell_length_a                   12.872(2)
_cell_length_b                   12.906(2)
_cell_length_c                   12.9910(19)
_cell_measurement_temperature    100(2)
_cell_volume                     1816.0(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.425
_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               4061905
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.36949(2) -0.01497(2) 0.243865(19) 0.01343(7) Uani 1 d . . .
N1 N 0.26148(18) -0.08786(19) 0.33904(18) 0.0116(5) Uani 1 d . . .
N2 N 0.19361(18) -0.21262(19) 0.29772(18) 0.0117(5) Uani 1 d . . .
N3 N 0.13018(19) -0.21421(19) 0.10593(18) 0.0124(5) Uani 1 d . . .
N4 N 0.20709(18) -0.09469(19) 0.12350(18) 0.0122(5) Uani 1 d . . .
N5 N 0.26647(19) -0.30750(19) 0.14193(18) 0.0128(5) Uani 1 d . . .
N6 N 0.33376(19) -0.32098(19) 0.22291(19) 0.0146(5) Uani 1 d . . .
C1 C 0.2953(3) 0.0922(3) 0.5021(3) 0.0184(7) Uani 1 d . . .
H1A H 0.318(2) 0.133(2) 0.453(2) 0.017(8) Uiso 1 d . . .
H1B H 0.358(2) 0.120(2) 0.563(2) 0.010(7) Uiso 1 d . . .
H1C H 0.235(3) 0.112(2) 0.529(2) 0.025(8) Uiso 1 d . . .
C2 C 0.2448(2) -0.0424(2) 0.4396(2) 0.0133(6) Uani 1 d . . .
C3 C 0.1692(2) -0.1387(3) 0.4653(2) 0.0156(6) Uani 1 d . . .
H3A H 0.143(2) -0.133(2) 0.529(2) 0.011(7) Uiso 1 d . . .
C4 C 0.1380(2) -0.2446(2) 0.3746(2) 0.0141(6) Uani 1 d . . .
C5 C 0.0648(2) -0.3735(2) 0.3590(2) 0.0149(6) Uani 1 d . . .
C6 C -0.0391(3) -0.4068(3) 0.3925(2) 0.0198(7) Uani 1 d . . .
H6A H -0.064(2) -0.349(2) 0.423(2) 0.019(8) Uiso 1 d . . .
C7 C -0.1060(3) -0.5270(3) 0.3818(3) 0.0238(7) Uani 1 d . . .
H7A H -0.178(3) -0.546(3) 0.410(2) 0.038(9) Uiso 1 d . . .
C8 C -0.0701(3) -0.6142(3) 0.3382(3) 0.0248(7) Uani 1 d . . .
H8A H -0.115(2) -0.694(3) 0.333(2) 0.022(8) Uiso 1 d . . .
C9 C 0.0323(3) -0.5831(3) 0.3047(3) 0.0239(7) Uani 1 d . . .
H9A H 0.058(2) -0.643(3) 0.273(2) 0.026(8) Uiso 1 d . . .
C10 C 0.1001(3) -0.4628(3) 0.3156(2) 0.0199(7) Uani 1 d . . .
H10A H 0.172(2) -0.443(2) 0.294(2) 0.012(7) Uiso 1 d . . .
C11 C -0.0732(3) -0.3768(3) -0.0092(3) 0.0198(7) Uani 1 d . . .
H11A H -0.051(2) -0.443(3) -0.039(2) 0.023(8) Uiso 1 d . . .
H11B H -0.133(2) -0.384(2) -0.069(2) 0.021(8) Uiso 1 d . . .
H11C H -0.105(2) -0.386(2) 0.051(3) 0.028(9) Uiso 1 d . . .
C12 C 0.0290(2) -0.2529(2) 0.0272(2) 0.0130(6) Uani 1 d . . .
C13 C 0.0407(2) -0.1583(2) -0.0069(2) 0.0147(6) Uani 1 d . . .
H13A H -0.015(2) -0.157(2) -0.057(2) 0.011(7) Uiso 1 d . . .
C14 C 0.1519(2) -0.0607(2) 0.0563(2) 0.0120(6) Uani 1 d . . .
C15 C 0.2043(2) 0.0652(2) 0.0570(2) 0.0137(6) Uani 1 d . . .
C16 C 0.2087(2) 0.0836(3) -0.0422(2) 0.0165(6) Uani 1 d . . .
H16A H 0.177(2) 0.013(2) -0.114(2) 0.009(7) Uiso 1 d . . .
C17 C 0.2607(3) 0.2015(3) -0.0420(3) 0.0241(7) Uani 1 d . . .
H17A H 0.260(2) 0.214(2) -0.112(2) 0.026(8) Uiso 1 d . . .
C18 C 0.3058(3) 0.3007(3) 0.0583(3) 0.0256(8) Uani 1 d . . .
H18A H 0.339(2) 0.379(3) 0.055(2) 0.025(8) Uiso 1 d . . .
C19 C 0.2997(3) 0.2840(3) 0.1575(3) 0.0247(7) Uani 1 d . . .
H19A H 0.334(2) 0.353(3) 0.229(2) 0.028(9) Uiso 1 d . . .
C20 C 0.2487(3) 0.1665(3) 0.1577(3) 0.0188(7) Uani 1 d . . .
H20A H 0.247(2) 0.155(2) 0.227(2) 0.006(7) Uiso 1 d . . .
C21 C 0.2321(3) -0.3402(3) -0.0630(3) 0.0216(7) Uani 1 d . . .
H21A H 0.235(2) -0.261(2) -0.057(2) 0.015(7) Uiso 1 d . . .
H21B H 0.144(3) -0.403(3) -0.093(3) 0.042(10) Uiso 1 d . . .
H21C H 0.268(2) -0.358(3) -0.119(2) 0.027(9) Uiso 1 d . . .
C22 C 0.2934(2) -0.3399(2) 0.0428(2) 0.0150(6) Uani 1 d . . .
C23 C 0.3821(3) -0.3719(3) 0.0606(3) 0.0183(6) Uani 1 d . . .
H23A H 0.418(2) -0.394(2) 0.010(2) 0.010(7) Uiso 1 d . . .
C24 C 0.4044(2) -0.3590(2) 0.1733(2) 0.0148(6) Uani 1 d . . .
C25 C 0.4884(2) -0.3822(2) 0.2393(2) 0.0154(6) Uani 1 d . . .
C26 C 0.5768(3) -0.4022(3) 0.1987(3) 0.0230(7) Uani 1 d . . .
H26A H 0.581(2) -0.401(2) 0.128(2) 0.025(9) Uiso 1 d . . .
C27 C 0.6551(3) -0.4242(3) 0.2614(3) 0.0295(8) Uani 1 d . . .
H27A H 0.716(3) -0.440(3) 0.230(2) 0.037(9) Uiso 1 d . . .
C28 C 0.6468(3) -0.4257(3) 0.3659(3) 0.0304(8) Uani 1 d . . .
H28A H 0.701(3) -0.438(3) 0.407(3) 0.033(9) Uiso 1 d . . .
C29 C 0.5596(3) -0.4053(3) 0.4078(3) 0.0252(7) Uani 1 d . . .
H29A H 0.554(2) -0.405(3) 0.482(2) 0.031(9) Uiso 1 d . . .
C30 C 0.4811(3) -0.3843(3) 0.3445(3) 0.0185(7) Uani 1 d . . .
H30A H 0.422(2) -0.373(2) 0.374(2) 0.016(8) Uiso 1 d . . .
C31 C 0.4649(3) -0.0052(3) 0.1205(2) 0.0169(6) Uani 1 d . . .
H31A H 0.404(2) -0.056(2) 0.050(2) 0.009(7) Uiso 1 d . . .
C32 C 0.4786(2) 0.1109(3) 0.1768(2) 0.0169(6) Uani 1 d . . .
H32A H 0.429(2) 0.135(2) 0.141(2) 0.015(7) Uiso 1 d . . .
C33 C 0.5925(3) 0.2125(3) 0.2648(3) 0.0261(8) Uani 1 d . . .
H33A H 0.665(3) 0.201(3) 0.244(3) 0.058(11) Uiso 1 d . . .
H33B H 0.601(2) 0.291(3) 0.263(2) 0.030(9) Uiso 1 d . . .
C34 C 0.5926(3) 0.2165(3) 0.3831(3) 0.0263(8) Uani 1 d . . .
H34A H 0.669(2) 0.253(2) 0.429(2) 0.019(8) Uiso 1 d . . .
H34B H 0.559(3) 0.275(3) 0.413(3) 0.040(10) Uiso 1 d . . .
C35 C 0.5188(2) 0.0931(3) 0.3866(2) 0.0190(7) Uani 1 d . . .
H35A H 0.492(2) 0.096(2) 0.452(2) 0.005(6) Uiso 1 d . . .
C36 C 0.5218(2) -0.0142(3) 0.3293(2) 0.0187(7) Uani 1 d . . .
H36A H 0.490(2) -0.077(2) 0.356(2) 0.012(7) Uiso 1 d . . .
C37 C 0.6066(3) -0.0219(3) 0.2592(3) 0.0245(7) Uani 1 d . . .
H37A H 0.626(3) -0.085(3) 0.261(3) 0.048(11) Uiso 1 d . . .
H37B H 0.678(3) 0.052(3) 0.290(2) 0.033(9) Uiso 1 d . . .
C38 C 0.5562(3) -0.0480(3) 0.1367(3) 0.0256(7) Uani 1 d . . .
H38A H 0.620(3) -0.011(3) 0.106(2) 0.032(9) Uiso 1 d . . .
H38B H 0.518(3) -0.141(3) 0.097(3) 0.057(11) Uiso 1 d . . .
B1 B 0.1611(3) -0.2869(3) 0.1701(3) 0.0136(7) Uani 1 d . . .
H10B H 0.0793(19) -0.375(2) 0.1470(18) 0.001(6) Uiso 1 d . . .
Cl1 Cl 0.90753(8) -0.13442(10) 0.31949(8) 0.0514(3) Uani 1 d . . .
Cl2 Cl 1.03013(8) 0.11695(9) 0.33036(8) 0.0496(3) Uani 1 d . . .
C39 C 1.0147(3) -0.0333(4) 0.2752(3) 0.0350(9) Uani 1 d . . .
H39A H 0.986(2) -0.068(3) 0.193(3) 0.031(9) Uiso 1 d . . .
H39B H 1.089(3) -0.027(3) 0.304(3) 0.041(10) Uiso 1 d . . .
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
Rh1 N1 2.098(2) . ?
Rh1 N4 2.100(2) . ?
Rh1 C36 2.129(3) . ?
Rh1 C35 2.130(3) . ?
Rh1 C31 2.136(3) . ?
Rh1 C32 2.162(3) . ?
N1 C2 1.346(3) . ?
N1 N2 1.375(3) . ?
N2 C4 1.364(3) . ?
N2 B1 1.552(4) . ?
N3 C12 1.359(3) . ?
N3 N4 1.387(3) . ?
N3 B1 1.555(4) . ?
N4 C14 1.337(3) . ?
N5 C22 1.363(3) . ?
N5 N6 1.378(3) . ?
N5 B1 1.547(4) . ?
N6 C24 1.339(3) . ?
C1 C2 1.493(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.481(4) . ?
C5 C10 1.397(4) . ?
C5 C6 1.397(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.379(4) . ?
C8 C9 1.380(4) . ?
C9 C10 1.395(4) . ?
C11 C12 1.492(4) . ?
C12 C13 1.377(4) . ?
C13 C14 1.403(3) . ?
C14 C15 1.485(3) . ?
C15 C16 1.382(4) . ?
C15 C20 1.398(4) . ?
C16 C17 1.394(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.375(4) . ?
C19 C20 1.391(4) . ?
C21 C22 1.498(4) . ?
C22 C23 1.378(4) . ?
C23 C24 1.404(4) . ?
C24 C25 1.478(4) . ?
C25 C30 1.389(4) . ?
C25 C26 1.392(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.379(5) . ?
C28 C29 1.386(4) . ?
C29 C30 1.387(4) . ?
C31 C32 1.384(4) . ?
C31 C38 1.505(4) . ?
C32 C33 1.530(4) . ?
C33 C34 1.522(4) . ?
C34 C35 1.510(4) . ?
C35 C36 1.384(4) . ?
C36 C37 1.517(4) . ?
C37 C38 1.525(4) . ?
Cl1 C39 1.769(4) . ?
Cl2 C39 1.774(4) . ?
