Electronic Supplementary Material for Chemical Communications
This journal is (c) The Royal Society of Chemistry 2006

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data_Ag_NHC
_database_code_depnum_ccdc_archive 'CCDC 289615'



_audit_creation_date 2005-11-14

_chemical_name_systematic
;
Bis(1,3-Diisopropyl-quinoxalino[2,3-d]imidazole-2-ylidene)silver
hexafluorophosphate
;
_chemical_formula_moiety 'C33 H42 Ag Cl6 F6 N8 P'
_chemical_formula_sum 'C33 H42 Ag Cl6 F6 N8 P'
_chemical_formula_weight 1016.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M P-1
_symmetry_space_group_name_Hall '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a 9.550(1)
_cell_length_b 14.096(2)
_cell_length_c 16.484(2)
_cell_angle_alpha 89.293(5)
_cell_angle_beta 78.318(4)
_cell_angle_gamma 88.874(4)
_cell_volume 2172.6(4)
_cell_formula_units_Z 2
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 5981
_cell_measurement_theta_min 2.524
_cell_measurement_theta_max 26.004

_exptl_crystal_description irregular
_exptl_crystal_colour white
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.14
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.554
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1028
_exptl_absorpt_coefficient_mu 0.931
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS (Sheldrick, Bruker, 2002)'
_exptl_absorpt_correction_T_min 0.850437
_exptl_absorpt_correction_T_max 1.000


_diffrn_ambient_temperature 293(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'

_diffrn_reflns_number 36199
_diffrn_reflns_av_R_equivalents 0.0730
_diffrn_reflns_av_sigmaI/netI 0.0987
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_theta_min 2.98
_diffrn_reflns_theta_max 26.10
_reflns_number_total 8129
_reflns_number_gt 4901
_reflns_threshold_expression >2sigma(I)

_computing_data_collection 'Bruker SMART'
_computing_cell_refinement 'Bruker SMART'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'Bruker SHELXTL'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+2.4646P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none

_refine_ls_number_reflns 8129
_refine_ls_number_parameters 496
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.1157
_refine_ls_R_factor_gt 0.0504
_refine_ls_wR_factor_ref 0.1199
_refine_ls_wR_factor_gt 0.0986
_refine_ls_goodness_of_fit_ref 1.015
_refine_ls_restrained_S_all 1.015
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000

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
Ag1 Ag -1.16565(4) 0.73661(3) 1.71488(2) 0.02561(13) Uani 1 1 d . . .
C1 C -1.3256(5) 0.8129(3) 1.7941(3) 0.0199(11) Uani 1 1 d . . .
N1 N -1.3762(4) 0.9024(2) 1.7814(2) 0.0208(9) Uani 1 1 d . . .
N2 N -1.3955(4) 0.7837(2) 1.8696(2) 0.0196(9) Uani 1 1 d . . .
C2 C -1.4809(5) 0.9294(3) 1.8485(2) 0.0184(10) Uani 1 1 d . . .
C3 C -1.4931(5) 0.8535(3) 1.9060(3) 0.0175(10) Uani 1 1 d . . .
N3 N -1.5585(4) 1.0073(2) 1.8601(2) 0.0206(9) Uani 1 1 d . . .
N4 N -1.5810(4) 0.8507(3) 1.9778(2) 0.0218(9) Uani 1 1 d . . .
C4 C -1.6568(5) 1.0073(3) 1.9336(3) 0.0213(11) Uani 1 1 d . . .
C5 C -1.6671(5) 0.9310(3) 1.9919(3) 0.0212(11) Uani 1 1 d . . .
C6 C -1.7725(5) 0.9353(3) 2.0662(3) 0.0276(12) Uani 1 1 d . . .
H6A H -1.7771 0.8871 2.1056 0.033 Uiso 1 1 calc R . .
C7 C -1.8668(5) 1.0100(3) 2.0798(3) 0.0301(12) Uani 1 1 d . . .
H7A H -1.9371 1.0114 2.1279 0.036 Uiso 1 1 calc R . .
C8 C -1.8590(5) 1.0846(3) 2.0222(3) 0.0287(12) Uani 1 1 d . . .
H8A H -1.9244 1.1350 2.0323 0.034 Uiso 1 1 calc R . .
C9 C -1.7557(5) 1.0840(3) 1.9510(3) 0.0279(12) Uani 1 1 d . . .
H9A H -1.7507 1.1344 1.9137 0.033 Uiso 1 1 calc R . .
C10 C -1.3323(5) 0.9623(3) 1.7055(2) 0.0238(11) Uani 1 1 d . . .
H10A H -1.3965 1.0179 1.7115 0.029 Uiso 1 1 calc R . .
C11 C -1.3506(5) 0.9113(4) 1.6285(3) 0.0330(13) Uani 1 1 d . . .
H11A H -1.4476 0.8910 1.6351 0.050 Uiso 1 1 calc R . .
H11B H -1.2872 0.8571 1.6198 0.050 Uiso 1 1 calc R . .
H11C H -1.3286 0.9535 1.5817 0.050 Uiso 1 1 calc R . .
C12 C -1.1823(5) 0.9981(4) 1.7003(3) 0.0346(13) Uani 1 1 d . . .
H12A H -1.1772 1.0301 1.7506 0.052 Uiso 1 1 calc R . .
H12B H -1.1588 1.0413 1.6543 0.052 Uiso 1 1 calc R . .
H12C H -1.1158 0.9454 1.6926 0.052 Uiso 1 1 calc R . .
C13 C -1.3829(5) 0.6886(3) 1.9079(3) 0.0223(11) Uani 1 1 d . . .
H13A H -1.4536 0.6876 1.9601 0.027 Uiso 1 1 calc R . .
C14 C -1.2384(5) 0.6749(3) 1.9300(3) 0.0309(12) Uani 1 1 d . . .
H14A H -1.2210 0.7265 1.9639 0.046 Uiso 1 1 calc R . .
H14B H -1.1660 0.6731 1.8803 0.046 Uiso 1 1 calc R . .
H14C H -1.2362 0.6162 1.9600 0.046 Uiso 1 1 calc R . .
C15 C -1.4220(6) 0.6104(3) 1.8548(3) 0.0345(13) Uani 1 1 d . . .
H15A H -1.5151 0.6235 1.8433 0.052 Uiso 1 1 calc R . .
H15B H -1.4229 0.5508 1.8838 0.052 Uiso 1 1 calc R . .
H15C H -1.3529 0.6072 1.8037 0.052 Uiso 1 1 calc R . .
C16 C -1.0085(5) 0.6552(3) 1.6381(3) 0.0222(11) Uani 1 1 d . . .
N5 N -0.9316(4) 0.6805(2) 1.5623(2) 0.0214(9) Uani 1 1 d . . .
N6 N -0.9653(4) 0.5664(3) 1.6548(2) 0.0231(9) Uani 1 1 d . . .
C17 C -0.8382(5) 0.6076(3) 1.5300(3) 0.0227(11) Uani 1 1 d . . .
C18 C -0.8601(5) 0.5336(3) 1.5899(3) 0.0231(11) Uani 1 1 d . . .
N7 N -0.7484(4) 0.6029(3) 1.4592(2) 0.0263(10) Uani 1 1 d . . .
N8 N -0.7941(4) 0.4514(3) 1.5822(2) 0.0260(10) Uani 1 1 d . . .
C19 C -0.6749(5) 0.5177(3) 1.4479(3) 0.0256(12) Uani 1 1 d . . .
C20 C -0.6982(5) 0.4433(3) 1.5082(3) 0.0272(12) Uani 1 1 d . . .
C21 C -0.6181(6) 0.3570(4) 1.4921(3) 0.0374(14) Uani 1 1 d . . .
H21B H -0.6317 0.3079 1.5309 0.045 Uiso 1 1 calc R . .
C22 C -0.5208(6) 0.3467(4) 1.4190(3) 0.0381(14) Uani 1 1 d . . .
H22A H -0.4683 0.2903 1.4088 0.046 Uiso 1 1 calc R . .
C23 C -0.4992(6) 0.4191(4) 1.3600(3) 0.0398(14) Uani 1 1 d . . .
H23A H -0.4332 0.4102 1.3107 0.048 Uiso 1 1 calc R . .
C24 C -0.5737(5) 0.5026(4) 1.3735(3) 0.0343(13) Uani 1 1 d . . .
H24A H -0.5578 0.5503 1.3333 0.041 Uiso 1 1 calc R . .
C25 C -0.9418(5) 0.7756(3) 1.5243(3) 0.0288(12) Uani 1 1 d . . .
H25A H -1.0104 0.8136 1.5637 0.035 Uiso 1 1 calc R . .
C26 C -0.9995(6) 0.7693(4) 1.4461(3) 0.0393(14) Uani 1 1 d . . .
H26A H -1.0903 0.7386 1.4580 0.059 Uiso 1 1 calc R . .
H26B H -0.9338 0.7333 1.4057 0.059 Uiso 1 1 calc R . .
H26C H -1.0113 0.8320 1.4248 0.059 Uiso 1 1 calc R . .
C27 C -0.7981(6) 0.8250(4) 1.5116(3) 0.0394(14) Uani 1 1 d . . .
H27A H -0.7675 0.8279 1.5635 0.059 Uiso 1 1 calc R . .
H27B H -0.8079 0.8882 1.4908 0.059 Uiso 1 1 calc R . .
H27C H -0.7284 0.7900 1.4726 0.059 Uiso 1 1 calc R . .
C28 C -1.0130(5) 0.5166(3) 1.7356(3) 0.0262(12) Uani 1 1 d . . .
H28A H -1.0831 0.5583 1.7704 0.031 Uiso 1 1 calc R . .
C29 C -1.0884(6) 0.4253(4) 1.7244(3) 0.0382(14) Uani 1 1 d . . .
H29A H -1.1659 0.4390 1.6968 0.057 Uiso 1 1 calc R . .
H29B H -1.1252 0.3973 1.7777 0.057 Uiso 1 1 calc R . .
H29C H -1.0219 0.3819 1.6918 0.057 Uiso 1 1 calc R . .
C30 C -0.8888(6) 0.5015(4) 1.7795(3) 0.0374(13) Uani 1 1 d . . .
H30A H -0.8459 0.5614 1.7854 0.056 Uiso 1 1 calc R . .
H30B H -0.8190 0.4596 1.7476 0.056 Uiso 1 1 calc R . .
H30C H -0.9232 0.4741 1.8333 0.056 Uiso 1 1 calc R . .
Cl1 Cl -0.6396(3) 0.76188(14) 1.26332(14) 0.1037(8) Uani 1 1 d . . .
Cl2 Cl -0.4270(2) 0.65130(14) 1.15187(12) 0.0909(7) Uani 1 1 d . . .
C31 C -0.5371(9) 0.7494(5) 1.1680(4) 0.083(2) Uani 1 1 d . . .
H31A H -0.4784 0.8052 1.1558 0.099 Uiso 1 1 calc R . .
H31B H -0.5997 0.7484 1.1284 0.099 Uiso 1 1 calc R . .
Cl3 Cl 0.01240(17) 0.71621(11) 1.08381(9) 0.0586(5) Uani 1 1 d . . .
Cl4 Cl 0.2473(3) 0.58831(15) 1.02034(15) 0.1141(9) Uani 1 1 d . . .
C32 C 0.1421(7) 0.6824(4) 0.9982(4) 0.0599(18) Uani 1 1 d . . .
H32A H 0.0955 0.6647 0.9536 0.072 Uiso 1 1 calc R . .
H32B H 0.2025 0.7360 0.9792 0.072 Uiso 1 1 calc R . .
Cl5 Cl -0.3617(3) 0.90891(17) 1.39828(12) 0.1060(8) Uani 1 1 d . . .
Cl6 Cl -0.1647(3) 0.81747(19) 1.26585(13) 0.1391(13) Uani 1 1 d . . .
C33 C -0.2571(8) 0.9175(5) 1.2988(4) 0.073(2) Uani 1 1 d . . .
H33A H -0.3187 0.9341 1.2605 0.088 Uiso 1 1 calc R . .
H33B H -0.1902 0.9686 1.2976 0.088 Uiso 1 1 calc R . .
P1 P 1.20351(14) 0.80463(10) 0.77435(8) 0.0279(3) Uani 1 1 d . . .
F1 F 1.0716(3) 0.7437(2) 0.82115(17) 0.0454(8) Uani 1 1 d . . .
F2 F 1.3088(3) 0.7457(2) 0.82032(18) 0.0531(9) Uani 1 1 d . . .
F3 F 1.1760(3) 0.8785(2) 0.8481(2) 0.0602(10) Uani 1 1 d . . .
F4 F 1.2307(3) 0.7301(2) 0.70124(16) 0.0418(8) Uani 1 1 d . . .
F5 F 1.3343(3) 0.8655(2) 0.72748(19) 0.0528(9) Uani 1 1 d . . .
F6 F 1.0983(3) 0.8637(2) 0.72816(19) 0.0490(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0267(2) 0.0243(2) 0.0226(2) -0.00169(15) 0.00201(15) 0.00729(15)
C1 0.016(3) 0.020(3) 0.024(3) 0.003(2) -0.005(2) -0.003(2)
N1 0.023(2) 0.017(2) 0.020(2) 0.0016(16) -0.0008(17) 0.0054(17)
N2 0.021(2) 0.017(2) 0.019(2) -0.0004(16) -0.0002(16) 0.0059(17)
C2 0.017(3) 0.022(3) 0.017(2) 0.0005(19) -0.0044(19) 0.003(2)
C3 0.020(3) 0.014(2) 0.018(2) -0.0037(19) -0.002(2) 0.0041(19)
N3 0.022(2) 0.017(2) 0.022(2) -0.0008(16) -0.0032(17) 0.0028(17)
N4 0.021(2) 0.023(2) 0.020(2) -0.0012(17) -0.0003(17) 0.0046(17)
C4 0.019(3) 0.022(3) 0.023(2) -0.005(2) -0.003(2) 0.004(2)
C5 0.019(3) 0.021(3) 0.024(2) -0.006(2) -0.006(2) 0.006(2)
C6 0.029(3) 0.033(3) 0.019(2) -0.003(2) 0.000(2) 0.003(2)
C7 0.026(3) 0.037(3) 0.025(3) -0.008(2) 0.000(2) 0.008(2)
C8 0.022(3) 0.032(3) 0.032(3) -0.010(2) -0.004(2) 0.009(2)
C9 0.033(3) 0.021(3) 0.029(3) -0.001(2) -0.004(2) 0.007(2)
C10 0.030(3) 0.023(3) 0.017(2) 0.006(2) -0.001(2) 0.007(2)
C11 0.030(3) 0.044(3) 0.025(3) 0.002(2) -0.005(2) 0.004(2)
C12 0.034(3) 0.038(3) 0.030(3) 0.011(2) -0.004(2) -0.006(3)
C13 0.025(3) 0.012(2) 0.027(3) 0.004(2) 0.000(2) 0.003(2)
C14 0.038(3) 0.022(3) 0.035(3) 0.003(2) -0.012(2) 0.003(2)
C15 0.042(4) 0.017(3) 0.043(3) -0.001(2) -0.007(3) -0.001(2)
C16 0.024(3) 0.021(3) 0.022(3) 0.001(2) -0.005(2) -0.001(2)
N5 0.023(2) 0.018(2) 0.020(2) 0.0016(16) 0.0017(17) 0.0056(17)
N6 0.027(3) 0.019(2) 0.020(2) 0.0017(17) 0.0018(17) 0.0059(18)
C17 0.023(3) 0.027(3) 0.016(2) -0.001(2) -0.001(2) 0.006(2)
C18 0.024(3) 0.020(3) 0.023(2) -0.002(2) 0.001(2) 0.008(2)
N7 0.026(3) 0.026(2) 0.025(2) -0.0027(18) -0.0014(18) 0.0035(18)
N8 0.027(3) 0.023(2) 0.026(2) -0.0030(17) -0.0001(18) 0.0057(18)
C19 0.019(3) 0.033(3) 0.023(3) -0.009(2) -0.001(2) 0.007(2)
C20 0.028(3) 0.029(3) 0.024(3) -0.010(2) -0.006(2) 0.004(2)
C21 0.036(4) 0.029(3) 0.044(3) -0.009(2) -0.003(3) 0.010(2)
C22 0.027(3) 0.042(4) 0.043(3) -0.021(3) -0.003(3) 0.012(3)
C23 0.028(3) 0.055(4) 0.034(3) -0.021(3) 0.000(2) 0.014(3)
C24 0.032(3) 0.045(4) 0.024(3) -0.006(2) -0.001(2) 0.008(3)
C25 0.033(3) 0.022(3) 0.027(3) 0.002(2) 0.002(2) 0.007(2)
C26 0.039(4) 0.039(3) 0.044(3) 0.013(3) -0.018(3) -0.002(3)
C27 0.055(4) 0.028(3) 0.037(3) 0.008(2) -0.014(3) -0.006(3)
C28 0.030(3) 0.025(3) 0.020(2) 0.004(2) 0.004(2) 0.004(2)
C29 0.042(4) 0.041(3) 0.031(3) 0.007(2) -0.006(2) -0.009(3)
C30 0.048(4) 0.036(3) 0.028(3) 0.007(2) -0.008(2) -0.005(3)
Cl1 0.1258(19) 0.0548(12) 0.0994(15) -0.0032(11) 0.0509(14) -0.0001(12)
Cl2 0.1101(18) 0.0855(15) 0.0661(12) 0.0011(10) 0.0046(11) 0.0371(12)
C31 0.122(7) 0.065(5) 0.050(4) 0.008(4) 0.004(4) 0.016(5)
Cl3 0.0579(11) 0.0584(11) 0.0546(9) 0.0179(8) -0.0024(8) 0.0131(8)
Cl4 0.1124(19) 0.0741(14) 0.1242(18) 0.0455(13) 0.0442(14) 0.0431(13)
C32 0.076(5) 0.054(4) 0.047(4) 0.009(3) -0.009(3) 0.000(3)
Cl5 0.134(2) 0.1117(18) 0.0629(12) 0.0160(12) -0.0041(12) 0.0512(15)
Cl6 0.219(3) 0.138(2) 0.0725(14) -0.0455(14) -0.0673(17) 0.124(2)
C33 0.100(6) 0.064(5) 0.060(4) -0.001(4) -0.027(4) 0.017(4)
P1 0.0216(8) 0.0327(8) 0.0286(7) -0.0071(6) -0.0031(6) 0.0018(6)
F1 0.035(2) 0.061(2) 0.0382(17) 0.0037(15) -0.0028(14) -0.0160(16)
F2 0.050(2) 0.067(2) 0.0463(19) 0.0038(16) -0.0219(16) 0.0126(17)
F3 0.039(2) 0.075(3) 0.066(2) -0.0493(19) -0.0075(16) 0.0035(17)
F4 0.039(2) 0.048(2) 0.0369(17) -0.0188(14) -0.0047(14) 0.0088(15)
F5 0.036(2) 0.059(2) 0.060(2) 0.0034(17) -0.0015(16) -0.0149(16)
F6 0.041(2) 0.041(2) 0.069(2) 0.0032(16) -0.0201(16) 0.0106(15)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ag1 C1 2.088(4) . ?
Ag1 C16 2.090(5) . ?
C1 N2 1.351(5) . ?
C1 N1 1.370(5) . ?
N1 C2 1.385(5) . ?
N1 C10 1.493(5) . ?
N2 C3 1.397(5) . ?
N2 C13 1.487(5) . ?
C2 N3 1.306(5) . ?
C2 C3 1.412(6) . ?
C3 N4 1.305(5) . ?
N3 C4 1.375(5) . ?
N4 C5 1.380(5) . ?
C4 C9 1.415(6) . ?
C4 C5 1.425(6) . ?
C5 C6 1.419(6) . ?
C6 C7 1.362(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.402(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.372(6) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.507(6) . ?
C10 C12 1.513(7) . ?
C10 H10A 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.505(6) . ?
C13 C15 1.515(6) . ?
C13 H13A 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N6 1.352(6) . ?
C16 N5 1.364(5) . ?
N5 C17 1.386(5) . ?
N5 C25 1.483(6) . ?
N6 C18 1.388(5) . ?
N6 C28 1.490(5) . ?
C17 N7 1.302(5) . ?
C17 C18 1.416(6) . ?
C18 N8 1.303(5) . ?
N7 C19 1.374(6) . ?
N8 C20 1.374(6) . ?
C19 C24 1.416(6) . ?
C19 C20 1.425(6) . ?
C20 C21 1.422(6) . ?
C21 C22 1.372(7) . ?
C21 H21B 0.9300 . ?
C22 C23 1.390(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.361(7) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.505(7) . ?
C25 C27 1.526(7) . ?
C25 H25A 0.9800 . ?
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 C29 1.517(7) . ?
C28 C30 1.520(7) . ?
C28 H28A 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Cl1 C31 1.683(6) . ?
Cl2 C31 1.711(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
Cl3 C32 1.743(6) . ?
Cl4 C32 1.728(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
Cl5 C33 1.743(7) . ?
Cl6 C33 1.685(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
P1 F4 1.586(3) . ?
P1 F3 1.588(3) . ?
P1 F5 1.591(3) . ?
P1 F2 1.592(3) . ?
P1 F6 1.595(3) . ?
P1 F1 1.597(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C16 177.67(19) . . ?
N2 C1 N1 107.1(4) . . ?
N2 C1 Ag1 125.7(3) . . ?
N1 C1 Ag1 127.1(3) . . ?
C1 N1 C2 110.1(3) . . ?
C1 N1 C10 126.3(4) . . ?
C2 N1 C10 123.6(3) . . ?
C1 N2 C3 110.3(3) . . ?
C1 N2 C13 126.5(4) . . ?
C3 N2 C13 123.0(3) . . ?
N3 C2 N1 129.7(4) . . ?
N3 C2 C3 124.0(4) . . ?
N1 C2 C3 106.3(4) . . ?
N4 C3 N2 128.2(4) . . ?
N4 C3 C2 125.7(4) . . ?
N2 C3 C2 106.1(3) . . ?
C2 N3 C4 113.1(4) . . ?
C3 N4 C5 112.3(4) . . ?
N3 C4 C9 119.0(4) . . ?
N3 C4 C5 122.6(4) . . ?
C9 C4 C5 118.3(4) . . ?
N4 C5 C6 118.2(4) . . ?
N4 C5 C4 122.3(4) . . ?
C6 C5 C4 119.5(4) . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C4 120.7(4) . . ?
C8 C9 H9A 119.6 . . ?
C4 C9 H9A 119.6 . . ?
N1 C10 C11 111.7(4) . . ?
N1 C10 C12 110.3(4) . . ?
C11 C10 C12 113.2(4) . . ?
N1 C10 H10A 107.1 . . ?
C11 C10 H10A 107.1 . . ?
C12 C10 H10A 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 110.9(4) . . ?
N2 C13 C15 111.5(4) . . ?
C14 C13 C15 113.9(4) . . ?
N2 C13 H13A 106.7 . . ?
C14 C13 H13A 106.7 . . ?
C15 C13 H13A 106.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 N5 107.2(4) . . ?
N6 C16 Ag1 125.9(3) . . ?
N5 C16 Ag1 126.9(3) . . ?
C16 N5 C17 110.2(4) . . ?
C16 N5 C25 123.5(4) . . ?
C17 N5 C25 126.1(4) . . ?
C16 N6 C18 110.4(4) . . ?
C16 N6 C28 123.9(4) . . ?
C18 N6 C28 125.4(4) . . ?
N7 C17 N5 129.5(4) . . ?
N7 C17 C18 124.5(4) . . ?
N5 C17 C18 106.0(4) . . ?
N8 C18 N6 128.6(4) . . ?
N8 C18 C17 125.1(4) . . ?
N6 C18 C17 106.2(4) . . ?
C17 N7 C19 112.9(4) . . ?
C18 N8 C20 112.3(4) . . ?
N7 C19 C24 119.1(4) . . ?
N7 C19 C20 122.3(4) . . ?
C24 C19 C20 118.6(4) . . ?
N8 C20 C21 118.1(4) . . ?
N8 C20 C19 122.8(4) . . ?
C21 C20 C19 119.1(4) . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 H21B 120.2 . . ?
C20 C21 H21B 120.2 . . ?
C21 C22 C23 121.2(5) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C19 120.7(5) . . ?
C23 C24 H24A 119.7 . . ?
C19 C24 H24A 119.7 . . ?
N5 C25 C26 111.1(4) . . ?
N5 C25 C27 110.3(4) . . ?
C26 C25 C27 113.2(4) . . ?
N5 C25 H25A 107.3 . . ?
C26 C25 H25A 107.3 . . ?
C27 C25 H25A 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 C29 111.0(4) . . ?
N6 C28 C30 110.7(4) . . ?
C29 C28 C30 113.0(4) . . ?
N6 C28 H28A 107.2 . . ?
C29 C28 H28A 107.2 . . ?
C30 C28 H28A 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl1 C31 Cl2 116.8(4) . . ?
Cl1 C31 H31A 108.1 . . ?
Cl2 C31 H31A 108.1 . . ?
Cl1 C31 H31B 108.1 . . ?
Cl2 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
Cl4 C32 Cl3 112.3(3) . . ?
Cl4 C32 H32A 109.1 . . ?
Cl3 C32 H32A 109.1 . . ?
Cl4 C32 H32B 109.1 . . ?
Cl3 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
Cl6 C33 Cl5 114.1(4) . . ?
Cl6 C33 H33A 108.7 . . ?
Cl5 C33 H33A 108.7 . . ?
Cl6 C33 H33B 108.7 . . ?
Cl5 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
F4 P1 F3 179.5(2) . . ?
F4 P1 F5 90.37(17) . . ?
F3 P1 F5 90.00(18) . . ?
F4 P1 F2 90.18(16) . . ?
F3 P1 F2 89.52(18) . . ?
F5 P1 F2 89.91(19) . . ?
F4 P1 F6 89.78(16) . . ?
F3 P1 F6 90.52(18) . . ?
F5 P1 F6 90.00(18) . . ?
F2 P1 F6 179.9(2) . . ?
F4 P1 F1 89.60(17) . . ?
F3 P1 F1 90.03(18) . . ?
F5 P1 F1 179.7(2) . . ?
F2 P1 F1 90.37(18) . . ?
F6 P1 F1 89.71(18) . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full 26.10
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max 1.014
_refine_diff_density_min -0.905
_refine_diff_density_rms 0.098


data_Rh_NHC
_database_code_depnum_ccdc_archive 'CCDC 289616'



_audit_creation_date 2005-11-14

_chemical_name_systematic
;
1,3-Dineopentyl-quinoxalino[2,3-d]imidazole-2-ylidene)rhodium
(cyclooctadiene-1,5) chloride
;
_chemical_formula_moiety 'C27 H37 Cl N4 Rh'
_chemical_formula_sum 'C27 H37 Cl N4 Rh'
_chemical_formula_weight 555.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M P-1
_symmetry_space_group_name_Hall '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a 8.273(2)
_cell_length_b 12.672(3)
_cell_length_c 13.085(3)
_cell_angle_alpha 83.42(3)
_cell_angle_beta 83.12(3)
_cell_angle_gamma 82.76(3)
_cell_volume 1344.2(5)
_cell_formula_units_Z 2
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 8306
_cell_measurement_theta_min 2.144
_cell_measurement_theta_max 26.691

_exptl_crystal_description plate
_exptl_crystal_colour clear
_exptl_crystal_size_max 0.52
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.12
_exptl_crystal_density_meas 0
_exptl_crystal_density_diffrn 1.374
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SADABS (Sheldrick, Bruker, 2002)'
_exptl_crystal_F_000 578
_exptl_absorpt_coefficient_mu 0.756
_exptl_absorpt_correction_T_min 0.816677
_exptl_absorpt_correction_T_max 1.0000


_diffrn_ambient_temperature 293(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_reflns_number 46726
_diffrn_reflns_av_R_equivalents 0.0569
_diffrn_reflns_av_sigmaI/netI 0.0570
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_theta_min 3.09
_diffrn_reflns_theta_max 33.50
_reflns_number_total 9086
_reflns_number_gt 6959
_reflns_threshold_expression >2sigma(I)

_computing_data_collection 'Bruker XSCANS'
_computing_cell_refinement 'Bruker XSCANS'
_computing_data_reduction 'Bruker SHELXTL'
_computing_structure_solution 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'

_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.8996P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_number_reflns 9086
_refine_ls_number_parameters 298
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0696
_refine_ls_R_factor_gt 0.0454
_refine_ls_wR_factor_ref 0.1271
_refine_ls_wR_factor_gt 0.1148
_refine_ls_goodness_of_fit_ref 1.086
_refine_ls_restrained_S_all 1.086
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000

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
Rh1 Rh 0.00853(2) 0.289197(16) -0.335549(14) 0.02267(7) Uani 1 1 d . . .
Cl1 Cl -0.26049(9) 0.30279(7) -0.38577(6) 0.03731(17) Uani 1 1 d . . .
C1 C -0.0788(3) 0.2760(2) -0.18609(19) 0.0222(5) Uani 1 1 d . . .
N1 N -0.1113(3) 0.18094(17) -0.12654(16) 0.0232(4) Uani 1 1 d . . .
N2 N -0.1043(3) 0.35579(18) -0.12043(16) 0.0242(4) Uani 1 1 d . . .
C2 C -0.1532(3) 0.1977(2) -0.02434(19) 0.0225(5) Uani 1 1 d . . .
C3 C -0.1473(3) 0.3110(2) -0.02009(19) 0.0230(5) Uani 1 1 d . . .
N3 N -0.1911(3) 0.12814(18) 0.05525(17) 0.0278(5) Uani 1 1 d . . .
N4 N -0.1732(3) 0.35749(18) 0.06459(17) 0.0279(5) Uani 1 1 d . . .
C4 C -0.2236(3) 0.1742(2) 0.1461(2) 0.0268(5) Uani 1 1 d . . .
C5 C -0.2119(3) 0.2865(2) 0.15085(19) 0.0261(5) Uani 1 1 d . . .
C6 C -0.2416(4) 0.3269(3) 0.2481(2) 0.0336(6) Uani 1 1 d . . .
H6A H -0.2332 0.3987 0.2528 0.040 Uiso 1 1 calc R . .
C7 C -0.2834(4) 0.2610(3) 0.3369(2) 0.0372(7) Uani 1 1 d . . .
H7A H -0.3037 0.2889 0.4005 0.045 Uiso 1 1 calc R . .
C8 C -0.2954(4) 0.1511(3) 0.3312(2) 0.0387(7) Uani 1 1 d . . .
H8A H -0.3232 0.1080 0.3915 0.046 Uiso 1 1 calc R . .
C9 C -0.2670(4) 0.1071(2) 0.2391(2) 0.0348(6) Uani 1 1 d . . .
H9A H -0.2757 0.0350 0.2368 0.042 Uiso 1 1 calc R . .
C10 C -0.0933(4) 0.0755(2) -0.1671(2) 0.0291(6) Uani 1 1 d . . .
H10A H -0.0216 0.0267 -0.1253 0.035 Uiso 1 1 calc R . .
H10B H -0.0377 0.0830 -0.2368 0.035 Uiso 1 1 calc R . .
C11 C -0.2544(4) 0.0207(2) -0.1713(2) 0.0348(6) Uani 1 1 d . . .
C12 C -0.2387(6) -0.0244(3) -0.2765(3) 0.0577(10) Uani 1 1 d . . .
H12A H -0.3319 -0.0613 -0.2805 0.086 Uiso 1 1 calc R . .
H12B H -0.1404 -0.0733 -0.2838 0.086 Uiso 1 1 calc R . .
H12C H -0.2339 0.0331 -0.3309 0.086 Uiso 1 1 calc R . .
C13 C -0.2707(5) -0.0736(3) -0.0845(3) 0.0538(10) Uani 1 1 d . . .
H13A H -0.3701 -0.1043 -0.0880 0.081 Uiso 1 1 calc R . .
H13B H -0.2735 -0.0476 -0.0182 0.081 Uiso 1 1 calc R . .
H13C H -0.1787 -0.1271 -0.0939 0.081 Uiso 1 1 calc R . .
C14 C -0.4058(4) 0.1007(3) -0.1617(3) 0.0469(8) Uani 1 1 d . . .
H14A H -0.5015 0.0647 -0.1605 0.070 Uiso 1 1 calc R . .
H14B H -0.4015 0.1544 -0.2197 0.070 Uiso 1 1 calc R . .
H14C H -0.4105 0.1338 -0.0988 0.070 Uiso 1 1 calc R . .
C15 C -0.0895(3) 0.4713(2) -0.1550(2) 0.0273(5) Uani 1 1 d . . .
H15A H -0.0354 0.4766 -0.2251 0.033 Uiso 1 1 calc R . .
H15B H -0.0194 0.4970 -0.1113 0.033 Uiso 1 1 calc R . .
C16 C -0.2519(4) 0.5455(2) -0.1529(2) 0.0324(6) Uani 1 1 d . . .
C17 C -0.3879(5) 0.4861(3) -0.1839(4) 0.0574(10) Uani 1 1 d . . .
H17A H -0.3542 0.4605 -0.2503 0.086 Uiso 1 1 calc R . .
H17B H -0.4870 0.5341 -0.1873 0.086 Uiso 1 1 calc R . .
H17C H -0.4071 0.4266 -0.1332 0.086 Uiso 1 1 calc R . .
C18 C -0.3028(5) 0.5869(3) -0.0481(3) 0.0533(10) Uani 1 1 d . . .
H18A H -0.2216 0.6287 -0.0325 0.080 Uiso 1 1 calc R . .
H18B H -0.3128 0.5276 0.0041 0.080 Uiso 1 1 calc R . .
H18C H -0.4063 0.6305 -0.0495 0.080 Uiso 1 1 calc R . .
C19 C -0.2182(5) 0.6445(3) -0.2311(3) 0.0532(10) Uani 1 1 d . . .
H19A H -0.1323 0.6787 -0.2100 0.080 Uiso 1 1 calc R . .
H19B H -0.3160 0.6939 -0.2327 0.080 Uiso 1 1 calc R . .
H19C H -0.1854 0.6219 -0.2988 0.080 Uiso 1 1 calc R . .
C20 C 0.1011(4) 0.2384(3) -0.4896(2) 0.0315(6) Uani 1 1 d . . .
H20A H 0.0163 0.2202 -0.5286 0.038 Uiso 1 1 calc R . .
C21 C 0.1145(4) 0.3478(3) -0.4957(2) 0.0338(6) Uani 1 1 d . . .
H21A H 0.0346 0.3922 -0.5365 0.041 Uiso 1 1 calc R . .
C22 C 0.2754(4) 0.3981(3) -0.4952(2) 0.0384(7) Uani 1 1 d . . .
H22A H 0.3673 0.3494 -0.5210 0.046 Uiso 1 1 calc R . .
H22B H 0.2727 0.4639 -0.5411 0.046 Uiso 1 1 calc R . .
C23 C 0.2997(4) 0.4218(2) -0.3864(2) 0.0350(6) Uani 1 1 d . . .
H23A H 0.2430 0.4916 -0.3738 0.042 Uiso 1 1 calc R . .
H23B H 0.4155 0.4240 -0.3823 0.042 Uiso 1 1 calc R . .
C24 C 0.2354(3) 0.3375(2) -0.3017(2) 0.0298(6) Uani 1 1 d . . .
H24A H 0.2299 0.3591 -0.2317 0.036 Uiso 1 1 calc R . .
C25 C 0.2497(3) 0.2258(2) -0.3039(2) 0.0301(6) Uani 1 1 d . . .
H25A H 0.2552 0.1852 -0.2358 0.036 Uiso 1 1 calc R . .
C26 C 0.3456(4) 0.1689(3) -0.3921(2) 0.0350(6) Uani 1 1 d . . .
H26A H 0.4574 0.1467 -0.3952 0.042 Uiso 1 1 calc R . .
C27 C 0.2392(4) 0.1516(3) -0.4755(3) 0.0408(7) Uani 1 1 d . . .
H27A H 0.3077 0.1470 -0.5407 0.049 Uiso 1 1 calc R . .
H27B H 0.1945 0.0839 -0.4572 0.049 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.02377(11) 0.02677(12) 0.01756(10) -0.00308(7) -0.00129(7) -0.00338(7)
Cl1 0.0277(3) 0.0546(5) 0.0304(3) -0.0037(3) -0.0080(3) -0.0035(3)
C1 0.0210(11) 0.0248(12) 0.0209(11) -0.0025(9) -0.0035(9) -0.0015(9)
N1 0.0296(11) 0.0220(11) 0.0187(10) -0.0043(8) -0.0017(8) -0.0041(8)
N2 0.0311(11) 0.0223(11) 0.0189(10) -0.0024(8) 0.0002(8) -0.0048(8)
C2 0.0230(11) 0.0246(12) 0.0203(11) -0.0042(9) -0.0014(9) -0.0037(9)
C3 0.0279(12) 0.0225(12) 0.0189(11) -0.0023(9) -0.0021(9) -0.0037(9)
N3 0.0371(12) 0.0248(11) 0.0208(10) -0.0017(8) -0.0014(9) -0.0030(9)
N4 0.0385(13) 0.0259(12) 0.0197(10) -0.0039(8) -0.0013(9) -0.0059(9)
C4 0.0302(13) 0.0296(14) 0.0197(11) -0.0012(10) -0.0017(10) -0.0020(10)
C5 0.0307(13) 0.0291(14) 0.0184(11) -0.0046(9) -0.0002(10) -0.0038(10)
C6 0.0421(16) 0.0344(16) 0.0251(13) -0.0088(11) 0.0002(11) -0.0054(12)
C7 0.0403(16) 0.0516(19) 0.0189(12) -0.0081(12) 0.0003(11) -0.0009(14)
C8 0.0468(18) 0.0443(18) 0.0206(13) 0.0046(12) 0.0009(12) 0.0005(14)
C9 0.0472(17) 0.0308(15) 0.0238(13) 0.0022(11) 0.0028(12) -0.0051(12)
C10 0.0377(15) 0.0247(13) 0.0249(13) -0.0069(10) 0.0023(11) -0.0046(11)
C11 0.0437(17) 0.0339(16) 0.0307(14) -0.0092(11) -0.0040(12) -0.0139(13)
C12 0.077(3) 0.061(3) 0.043(2) -0.0262(18) -0.0050(19) -0.020(2)
C13 0.068(3) 0.042(2) 0.054(2) 0.0008(16) -0.0038(19) -0.0249(18)
C14 0.0359(17) 0.052(2) 0.056(2) -0.0097(17) -0.0088(15) -0.0115(15)
C15 0.0339(14) 0.0237(13) 0.0236(12) -0.0009(9) 0.0031(10) -0.0081(10)
C16 0.0358(15) 0.0298(15) 0.0285(14) -0.0005(11) 0.0032(11) 0.0000(11)
C17 0.0382(19) 0.051(2) 0.084(3) -0.014(2) -0.0122(19) 0.0041(16)
C18 0.071(3) 0.045(2) 0.0357(18) -0.0051(14) 0.0094(17) 0.0133(18)
C19 0.071(3) 0.0387(19) 0.0390(18) 0.0096(14) 0.0056(17) 0.0109(17)
C20 0.0340(14) 0.0420(17) 0.0198(12) -0.0090(11) -0.0013(10) -0.0049(12)
C21 0.0397(16) 0.0426(17) 0.0168(11) 0.0003(11) 0.0006(11) -0.0027(13)
C22 0.0419(17) 0.0374(17) 0.0330(15) -0.0002(12) 0.0096(13) -0.0098(13)
C23 0.0339(15) 0.0316(15) 0.0410(16) -0.0089(12) 0.0031(12) -0.0117(12)
C24 0.0285(13) 0.0395(16) 0.0241(12) -0.0109(11) 0.0002(10) -0.0095(11)
C25 0.0240(13) 0.0387(16) 0.0257(13) -0.0003(11) -0.0037(10) 0.0018(11)
C26 0.0290(14) 0.0375(16) 0.0371(16) -0.0103(12) -0.0011(12) 0.0050(12)
C27 0.0452(18) 0.0377(18) 0.0397(17) -0.0146(13) 0.0005(14) -0.0004(14)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 1.998(3) . ?
Rh1 C25 2.125(3) . ?
Rh1 C24 2.155(3) . ?
Rh1 C20 2.206(3) . ?
Rh1 C21 2.253(3) . ?
Rh1 Cl1 2.3756(9) . ?
C1 N2 1.381(3) . ?
C1 N1 1.395(3) . ?
N1 C2 1.375(3) . ?
N1 C10 1.478(3) . ?
N2 C3 1.393(3) . ?
N2 C15 1.497(3) . ?
C2 N3 1.320(3) . ?
C2 C3 1.450(4) . ?
C3 N4 1.297(3) . ?
N3 C4 1.367(3) . ?
N4 C5 1.393(3) . ?
C4 C9 1.438(4) . ?
C4 C5 1.447(4) . ?
C5 C6 1.409(4) . ?
C6 C7 1.386(4) . ?
C7 C8 1.419(5) . ?
C8 C9 1.367(4) . ?
C10 C11 1.588(4) . ?
C11 C14 1.512(5) . ?
C11 C12 1.535(4) . ?
C11 C13 1.559(5) . ?
C15 C16 1.539(4) . ?
C16 C18 1.519(4) . ?
C16 C17 1.547(5) . ?
C16 C19 1.557(4) . ?
C20 C21 1.397(4) . ?
C20 C27 1.496(5) . ?
C21 C22 1.548(5) . ?
C22 C23 1.529(4) . ?
C23 C24 1.543(4) . ?
C24 C25 1.409(4) . ?
C25 C26 1.519(4) . ?
C26 C27 1.532(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 C25 93.01(11) . . ?
C1 Rh1 C24 92.10(10) . . ?
C25 Rh1 C24 38.44(12) . . ?
C1 Rh1 C20 158.36(12) . . ?
C25 Rh1 C20 81.63(11) . . ?
C24 Rh1 C20 96.39(11) . . ?
C1 Rh1 C21 164.97(11) . . ?
C25 Rh1 C21 88.15(12) . . ?
C24 Rh1 C21 79.53(11) . . ?
C20 Rh1 C21 36.49(11) . . ?
C1 Rh1 Cl1 91.08(8) . . ?
C25 Rh1 Cl1 161.30(9) . . ?
C24 Rh1 Cl1 159.55(9) . . ?
C20 Rh1 Cl1 87.89(8) . . ?
C21 Rh1 Cl1 92.60(9) . . ?
N2 C1 N1 107.2(2) . . ?
N2 C1 Rh1 127.05(19) . . ?
N1 C1 Rh1 125.53(18) . . ?
C2 N1 C1 110.9(2) . . ?
C2 N1 C10 124.7(2) . . ?
C1 N1 C10 124.3(2) . . ?
C1 N2 C3 109.0(2) . . ?
C1 N2 C15 124.0(2) . . ?
C3 N2 C15 127.0(2) . . ?
N3 C2 N1 129.0(2) . . ?
N3 C2 C3 125.7(2) . . ?
N1 C2 C3 105.4(2) . . ?
N4 C3 N2 128.4(2) . . ?
N4 C3 C2 124.0(2) . . ?
N2 C3 C2 107.5(2) . . ?
C2 N3 C4 112.3(2) . . ?
C3 N4 C5 112.1(2) . . ?
N3 C4 C9 118.1(3) . . ?
N3 C4 C5 122.0(2) . . ?
C9 C4 C5 119.9(2) . . ?
N4 C5 C6 117.8(3) . . ?
N4 C5 C4 123.8(2) . . ?
C6 C5 C4 118.4(2) . . ?
C7 C6 C5 120.7(3) . . ?
C6 C7 C8 120.3(3) . . ?
C9 C8 C7 121.6(3) . . ?
C8 C9 C4 118.9(3) . . ?
N1 C10 C11 118.1(2) . . ?
C14 C11 C12 109.3(3) . . ?
C14 C11 C13 109.5(3) . . ?
C12 C11 C13 108.3(3) . . ?
C14 C11 C10 111.3(3) . . ?
C12 C11 C10 107.1(3) . . ?
C13 C11 C10 111.3(3) . . ?
N2 C15 C16 115.6(2) . . ?
C18 C16 C15 112.3(3) . . ?
C18 C16 C17 110.4(3) . . ?
C15 C16 C17 109.7(3) . . ?
C18 C16 C19 106.7(3) . . ?
C15 C16 C19 105.9(2) . . ?
C17 C16 C19 111.8(3) . . ?
C21 C20 C27 125.0(3) . . ?
C21 C20 Rh1 73.60(16) . . ?
C27 C20 Rh1 107.5(2) . . ?
C20 C21 C22 125.5(3) . . ?
C20 C21 Rh1 69.91(16) . . ?
C22 C21 Rh1 112.53(19) . . ?
C23 C22 C21 111.5(2) . . ?
C22 C23 C24 112.5(2) . . ?
C25 C24 C23 127.9(2) . . ?
C25 C24 Rh1 69.62(16) . . ?
C23 C24 Rh1 111.4(2) . . ?
C24 C25 C26 123.0(3) . . ?
C24 C25 Rh1 71.94(16) . . ?
C26 C25 Rh1 112.94(19) . . ?
C25 C26 C27 113.1(2) . . ?
C20 C27 C26 113.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.861
_diffrn_reflns_theta_full 33.50
_diffrn_measured_fraction_theta_full 0.861
_refine_diff_density_max 1.260
_refine_diff_density_min -1.165
_refine_diff_density_rms 0.120