#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:10:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178495 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060619.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_4060619
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050775m
_journal_year                    2006
_chemical_formula_moiety         ' C41 H42 N6 O Rh, 2(C H2 Cl2), Cl'
_chemical_formula_sum            'C43 H46 Cl5 N6 O Rh'
_chemical_formula_weight         943.05
_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
_cell_angle_beta                 110.6700(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5620(2)
_cell_length_b                   15.6420(3)
_cell_length_c                   19.9844(4)
_cell_measurement_temperature    150
_cell_volume                     4551.48(14)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.376
_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               4060619
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.30358(2) 0.377821(18) 0.436957(16) 0.0218 1.0000 Uani . . . . .
C1 C 0.2808(3) 0.2493(2) 0.4341(2) 0.0260 1.0000 Uani . . . . .
N1 N 0.3228(2) 0.1732(2) 0.44253(19) 0.0279 1.0000 Uani . . . . .
C2 C 0.2603(3) 0.1056(2) 0.4311(3) 0.0368 1.0000 Uani . . . . .
C3 C 0.1762(3) 0.1392(2) 0.4134(3) 0.0363 1.0000 Uani . . . . .
N2 N 0.1880(2) 0.22823(19) 0.41479(19) 0.0280 1.0000 Uani . . . . .
C4 C 0.1196(3) 0.2907(2) 0.3907(2) 0.0274 1.0000 Uani . . . . .
N3 N 0.1492(2) 0.3668(2) 0.38698(18) 0.0271 1.0000 Uani . . . . .
C5 C 0.0235(3) 0.2610(2) 0.3704(2) 0.0279 1.0000 Uani . . . . .
C6 C -0.0070(3) 0.2225(3) 0.4208(2) 0.0355 1.0000 Uani . . . . .
C7 C -0.0974(3) 0.1938(3) 0.4006(3) 0.0408 1.0000 Uani . . . . .
C8 C -0.1562(3) 0.2036(3) 0.3307(3) 0.0431 1.0000 Uani . . . . .
C9 C -0.1268(3) 0.2422(3) 0.2810(3) 0.0435 1.0000 Uani . . . . .
C10 C -0.0365(3) 0.2714(3) 0.3007(2) 0.0374 1.0000 Uani . . . . .
C11 C 0.4245(3) 0.1557(2) 0.4674(2) 0.0253 1.0000 Uani . . . . .
C12 C 0.4387(3) 0.0732(3) 0.4308(3) 0.0354 1.0000 Uani . . . . .
C13 C 0.4594(3) 0.1440(3) 0.5485(2) 0.0395 1.0000 Uani . . . . .
C14 C 0.4753(3) 0.2265(3) 0.4453(2) 0.0340 1.0000 Uani . . . . .
C15 C 0.0859(3) 0.4357(2) 0.3612(2) 0.0311 1.0000 Uani . . . . .
C16 C 0.0242(3) 0.4593(3) 0.3931(3) 0.0399 1.0000 Uani . . . . .
C17 C -0.0333(4) 0.5302(4) 0.3663(4) 0.0655 1.0000 Uani . . . . .
C18 C -0.0283(4) 0.5739(4) 0.3076(4) 0.0736 1.0000 Uani . . . . .
C19 C 0.0322(4) 0.5498(3) 0.2759(3) 0.0589 1.0000 Uani . . . . .
C20 C 0.0907(3) 0.4815(3) 0.3028(3) 0.0425 1.0000 Uani . . . . .
C21 C 0.3102(3) 0.5074(2) 0.4275(2) 0.0229 1.0000 Uani . . . . .
N4 N 0.3008(2) 0.58122(19) 0.45916(17) 0.0247 1.0000 Uani . . . . .
C22 C 0.3062(3) 0.6525(2) 0.4178(2) 0.0287 1.0000 Uani . . . . .
C23 C 0.3178(3) 0.6228(2) 0.3588(2) 0.0269 1.0000 Uani . . . . .
N5 N 0.3212(2) 0.53390(18) 0.36486(16) 0.0220 1.0000 Uani . . . . .
C24 C 0.3226(2) 0.4736(2) 0.3125(2) 0.0232 1.0000 Uani . . . . .
N6 N 0.3116(2) 0.39519(19) 0.32749(17) 0.0246 1.0000 Uani D U . . .
C25 C 0.3318(3) 0.5083(2) 0.2463(2) 0.0252 1.0000 Uani . . . . .
C26 C 0.4067(3) 0.5594(3) 0.2496(2) 0.0339 1.0000 Uani . . . . .
C27 C 0.4129(3) 0.5918(3) 0.1862(3) 0.0417 1.0000 Uani . . . . .
C28 C 0.3455(4) 0.5734(3) 0.1210(2) 0.0430 1.0000 Uani . . . . .
C29 C 0.2717(3) 0.5220(3) 0.1179(2) 0.0409 1.0000 Uani . . . . .
C30 C 0.2640(3) 0.4891(3) 0.1800(2) 0.0318 1.0000 Uani . . . . .
C31 C 0.2941(3) 0.5906(3) 0.5321(2) 0.0309 1.0000 Uani . . . . .
C32 C 0.2576(4) 0.6796(3) 0.5389(3) 0.0509 1.0000 Uani . . . . .
C33 C 0.3911(3) 0.5810(3) 0.5879(2) 0.0416 1.0000 Uani . . . . .
C34 C 0.2281(3) 0.5236(3) 0.5420(2) 0.0385 1.0000 Uani . . . . .
C35 C 0.3178(11) 0.3279(13) 0.2812(12) 0.0266 0.597(4) Uani D U P 1 1
C36 C 0.3931(14) 0.3197(17) 0.2597(18) 0.0281 0.597(4) Uani D U P 1 1
C37 C 0.3986(7) 0.2499(9) 0.2183(7) 0.0345 0.597(4) Uani D U P 1 1
C38 C 0.3321(6) 0.1870(5) 0.2005(5) 0.0393 0.597(4) Uani D U P 1 1
C39 C 0.2594(5) 0.1933(5) 0.2248(5) 0.0388 0.597(4) Uani D U P 1 1
C40 C 0.2526(6) 0.2634(5) 0.2656(5) 0.0326 0.597(4) Uani D U P 1 1
C85 C 0.3128(17) 0.329(2) 0.2773(19) 0.0284 0.403(4) Uani D U P 1 2
C86 C 0.388(2) 0.317(3) 0.257(3) 0.0296 0.403(4) Uani D U P 1 2
C87 C 0.3845(11) 0.2541(13) 0.2062(10) 0.0338 0.403(4) Uani D U P 1 2
C88 C 0.3048(8) 0.2086(8) 0.1731(7) 0.0374 0.403(4) Uani D U P 1 2
C89 C 0.2293(8) 0.2223(8) 0.1924(7) 0.0375 0.403(4) Uani D U P 1 2
C90 C 0.2307(9) 0.2842(8) 0.2426(7) 0.0333 0.403(4) Uani D U P 1 2
C41 C 0.3871(3) 0.3733(3) 0.5259(2) 0.0299 1.0000 Uani . . . . .
O1 O 0.4414(2) 0.3677(2) 0.58340(17) 0.0477 1.0000 Uani . . . . .
Cl1 Cl 0.71227(7) 0.12306(6) 0.56204(5) 0.0339 1.0000 Uani . . . . .
C42 C 0.0563(4) 0.8913(4) 0.3807(3) 0.0659 1.0000 Uani . . . . .
Cl2 Cl 0.0127(2) 0.78907(15) 0.38046(12) 0.1267 1.0000 Uani . . . . .
Cl3 Cl 0.00828(15) 0.96660(13) 0.42143(13) 0.0948 1.0000 Uani . . . . .
C43 C 0.3452(7) -0.0870(5) 0.2924(4) 0.0508 0.597(4) Uani D U P 1 1
Cl4 Cl 0.3679(5) -0.1860(4) 0.2566(5) 0.0425 0.597(4) Uani D U P 1 1
Cl5 Cl 0.2362(2) -0.04681(16) 0.23663(13) 0.0656 0.597(4) Uani D U P 1 1
C93 C 0.2873(12) -0.0963(9) 0.2661(9) 0.0730 0.403(4) Uani D U P 1 2
Cl54 Cl 0.3694(11) -0.1729(8) 0.2624(9) 0.0734 0.403(4) Uani D U P 1 2
Cl55 Cl 0.3125(3) 0.0065(3) 0.2441(2) 0.0790 0.403(4) Uani D U P 1 2
H21 H 0.2758 0.0433 0.4353 0.0436 1.0000 Uiso . . . . .
H31 H 0.1170 0.1074 0.4017 0.0434 1.0000 Uiso . . . . .
H61 H 0.0358 0.2154 0.4714 0.0424 1.0000 Uiso . . . . .
H71 H -0.1197 0.1662 0.4366 0.0508 1.0000 Uiso . . . . .
H81 H -0.2208 0.1823 0.3162 0.0517 1.0000 Uiso . . . . .
H91 H -0.1701 0.2495 0.2307 0.0485 1.0000 Uiso . . . . .
H101 H -0.0151 0.2998 0.2646 0.0451 1.0000 Uiso . . . . .
H121 H 0.5058 0.0601 0.4464 0.0433 1.0000 Uiso . . . . .
H122 H 0.4061 0.0249 0.4445 0.0433 1.0000 Uiso . . . . .
H123 H 0.4133 0.0810 0.3778 0.0433 1.0000 Uiso . . . . .
H131 H 0.5269 0.1323 0.5663 0.0473 1.0000 Uiso . . . . .
H132 H 0.4473 0.1972 0.5715 0.0473 1.0000 Uiso . . . . .
H133 H 0.4267 0.0948 0.5609 0.0473 1.0000 Uiso . . . . .
H141 H 0.5424 0.2130 0.4626 0.0422 1.0000 Uiso . . . . .
H142 H 0.4656 0.2818 0.4667 0.0422 1.0000 Uiso . . . . .
H143 H 0.4515 0.2315 0.3919 0.0422 1.0000 Uiso . . . . .
H161 H 0.0203 0.4265 0.4349 0.0468 1.0000 Uiso . . . . .
H171 H -0.0775 0.5488 0.3895 0.0818 1.0000 Uiso . . . . .
H181 H -0.0697 0.6239 0.2882 0.0912 1.0000 Uiso . . . . .
H191 H 0.0344 0.5815 0.2331 0.0691 1.0000 Uiso . . . . .
H201 H 0.1364 0.4650 0.2803 0.0500 1.0000 Uiso . . . . .
H221 H 0.3021 0.7140 0.4302 0.0343 1.0000 Uiso . . . . .
H231 H 0.3230 0.6574 0.3184 0.0331 1.0000 Uiso . . . . .
H261 H 0.4553 0.5726 0.2967 0.0430 1.0000 Uiso . . . . .
H271 H 0.4663 0.6284 0.1880 0.0541 1.0000 Uiso . . . . .
H281 H 0.3501 0.5973 0.0759 0.0550 1.0000 Uiso . . . . .
H291 H 0.2236 0.5085 0.0706 0.0484 1.0000 Uiso . . . . .
H301 H 0.2107 0.4521 0.1776 0.0378 1.0000 Uiso . . . . .
H321 H 0.2531 0.6860 0.5874 0.0664 1.0000 Uiso . . . . .
H322 H 0.3005 0.7238 0.5325 0.0664 1.0000 Uiso . . . . .
H323 H 0.1955 0.6873 0.5014 0.0664 1.0000 Uiso . . . . .
H331 H 0.3884 0.5870 0.6369 0.0489 1.0000 Uiso . . . . .
H332 H 0.4319 0.6263 0.5801 0.0489 1.0000 Uiso . . . . .
H333 H 0.4160 0.5234 0.5829 0.0489 1.0000 Uiso . . . . .
H341 H 0.2239 0.5301 0.5906 0.0501 1.0000 Uiso . . . . .
H342 H 0.1659 0.5316 0.5047 0.0501 1.0000 Uiso . . . . .
H343 H 0.2514 0.4651 0.5374 0.0501 1.0000 Uiso . . . . .
H361 H 0.4430 0.3636 0.2740 0.0342 0.597 Uiso . . . 1 1
H371 H 0.4516 0.2452 0.2012 0.0418 0.597 Uiso . . . 1 1
H381 H 0.3364 0.1374 0.1703 0.0458 0.597 Uiso . . . 1 1
H391 H 0.2116 0.1474 0.2130 0.0447 0.597 Uiso . . . 1 1
H401 H 0.2005 0.2672 0.2838 0.0383 0.597 Uiso . . . 1 1
H861 H 0.4451 0.3521 0.2777 0.0374 0.403 Uiso . . . 1 2
H871 H 0.4402 0.2419 0.1937 0.0425 0.403 Uiso . . . 1 2
H881 H 0.3019 0.1658 0.1352 0.0458 0.403 Uiso . . . 1 2
H891 H 0.1727 0.1872 0.1699 0.0457 0.403 Uiso . . . 1 2
H901 H 0.1743 0.2967 0.2539 0.0414 0.403 Uiso . . . 1 2
H421 H 0.1241 0.8898 0.4070 0.0785 1.0000 Uiso . . . . .
H422 H 0.0435 0.9093 0.3301 0.0785 1.0000 Uiso . . . . .
H431 H 0.3448 -0.0967 0.3417 0.0605 0.597 Uiso . . . 1 1
H432 H 0.3941 -0.0446 0.2943 0.0605 0.597 Uiso . . . 1 1
H931 H 0.2857 -0.0954 0.3157 0.0875 0.403 Uiso . . . 1 2
H932 H 0.2256 -0.1135 0.2316 0.0875 0.403 Uiso . . . 1 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 . C41 . 1.796(4) yes
Rh1 . N6 . 2.251(3) yes
Rh1 . C21 . 2.041(4) yes
Rh1 . N3 . 2.259(3) yes
Rh1 . C1 . 2.038(4) yes
C1 . N2 . 1.397(5) yes
C1 . N1 . 1.339(5) yes
N1 . C11 . 1.507(5) yes
N1 . C2 . 1.401(5) yes
C2 . H21 . 1.000 no
C2 . C3 . 1.337(6) yes
C3 . H31 . 1.000 no
C3 . N2 . 1.404(5) yes
N2 . C4 . 1.400(5) yes
C4 . C5 . 1.479(5) yes
C4 . N3 . 1.288(5) yes
N3 . C15 . 1.428(5) yes
C5 . C10 . 1.386(6) yes
C5 . C6 . 1.394(6) yes
C6 . H61 . 1.000 no
C6 . C7 . 1.394(6) yes
C7 . H71 . 1.000 no
C7 . C8 . 1.381(7) yes
C8 . H81 . 1.000 no
C8 . C9 . 1.372(7) yes
C9 . H91 . 1.000 no
C9 . C10 . 1.397(6) yes
C10 . H101 . 1.000 no
C11 . C14 . 1.515(5) yes
C11 . C13 . 1.528(6) yes
C11 . C12 . 1.537(5) yes
C12 . H123 . 1.000 no
C12 . H122 . 1.000 no
C12 . H121 . 1.000 no
C13 . H133 . 1.000 no
C13 . H132 . 1.000 no
C13 . H131 . 1.000 no
C14 . H143 . 1.000 no
C14 . H142 . 1.000 no
C14 . H141 . 1.000 no
C15 . C20 . 1.394(6) yes
C15 . C16 . 1.377(6) yes
C16 . H161 . 1.000 no
C16 . C17 . 1.406(7) yes
C17 . H171 . 1.000 no
C17 . C18 . 1.384(9) yes
C18 . H181 . 1.000 no
C18 . C19 . 1.360(8) yes
C19 . H191 . 1.000 no
C19 . C20 . 1.383(6) yes
C20 . H201 . 1.000 no
C21 . N5 . 1.386(5) yes
C21 . N4 . 1.349(5) yes
N4 . C31 . 1.504(5) yes
N4 . C22 . 1.409(5) yes
C22 . H221 . 1.000 no
C22 . C23 . 1.337(5) yes
C23 . H231 . 1.000 no
C23 . N5 . 1.395(5) yes
N5 . C24 . 1.415(5) yes
C24 . C25 . 1.482(5) yes
C24 . N6 . 1.288(5) yes
N6 . C35 . 1.427(14) yes
N6 . C85 . 1.44(2) yes
C25 . C30 . 1.404(6) yes
C25 . C26 . 1.395(5) yes
C26 . H261 . 1.000 no
C26 . C27 . 1.400(6) yes
C27 . H271 . 1.000 no
C27 . C28 . 1.384(7) yes
C28 . H281 . 1.000 no
C28 . C29 . 1.386(7) yes
C29 . H291 . 1.000 no
C29 . C30 . 1.387(6) yes
C30 . H301 . 1.000 no
C31 . C34 . 1.529(6) yes
C31 . C33 . 1.535(6) yes
C31 . C32 . 1.527(6) yes
C32 . H323 . 1.000 no
C32 . H322 . 1.000 no
C32 . H321 . 1.000 no
C33 . H333 . 1.000 no
C33 . H332 . 1.000 no
C33 . H331 . 1.000 no
C34 . H343 . 1.000 no
C34 . H342 . 1.000 no
C34 . H341 . 1.000 no
C35 . C40 . 1.387(13) yes
C35 . C36 . 1.388(12) yes
C36 . H361 . 1.000 no
C36 . C37 . 1.391(12) yes
C37 . H371 . 1.000 no
C37 . C38 . 1.380(12) yes
C38 . H381 . 1.000 no
C38 . C39 . 1.383(10) yes
C39 . H391 . 1.000 no
C39 . C40 . 1.393(9) yes
C40 . H401 . 1.000 no
C85 . C90 . 1.408(16) yes
C85 . C86 . 1.394(16) yes
C86 . H861 . 1.000 no
C86 . C87 . 1.388(16) yes
C87 . H871 . 1.000 no
C87 . C88 . 1.379(14) yes
C88 . H881 . 1.000 no
C88 . C89 . 1.376(12) yes
C89 . H891 . 1.000 no
C89 . C90 . 1.389(12) yes
C90 . H901 . 1.000 no
C41 . O1 . 1.164(5) yes
C42 . H422 . 1.000 no
C42 . H421 . 1.000 no
C42 . Cl3 . 1.742(6) yes
C42 . Cl2 . 1.737(7) yes
C43 . H432 . 1.000 no
C43 . H431 . 1.000 no
C43 . Cl5 . 1.784(9) yes
C43 . Cl4 . 1.791(9) yes
C93 . H932 . 1.000 no
C93 . H931 . 1.000 no
C93 . Cl55 . 1.748(13) yes
C93 . Cl54 . 1.772(15) yes
