# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Christoph Janiak'
'Anne-Christine Chamayou'
'Mohammed Enamullah'
'Karl Hagen'
'A. K. M. Royhan Uddin'
'Mohammed Uddin'

_publ_contact_author_name        'Christoph Janiak'
_publ_contact_author_email       JANIAK@UNI-FREIBURG.DE

_publ_section_title              
;
Polymorphs, enantiomorphs, chirality and helicity in
[Rh{N,O}(?4-cod)] complexes with {N,O} = salicylaldiminato Schiff base
or aminocarboxylato ligands
;

# Attachment '1-5.CIF'

data_muen8s
_database_code_depnum_ccdc_archive 'CCDC 708787'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(\h^4^-cyclo-octa-1,5-diene)-(\m-N,N'-1,2-diaminoethane-
bis(salicylaldiminato)-\kN,O:N',O')-di-rhodium(I)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H38 N2 O2 Rh2'
_chemical_formula_sum            'C32 H38 N2 O2 Rh2'
_chemical_formula_weight         688.46

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'
O O 0.0106 0.0060 '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                   11.578(1)
_cell_length_b                   11.676(1)
_cell_length_c                   12.500(1)
_cell_angle_alpha                112.549(2)
_cell_angle_beta                 115.690(2)
_cell_angle_gamma                96.732(2)
_cell_volume                     1322.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9263
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_process_details   'SADABS ver 2.03, R. Blessing 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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       'omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20655
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         30.01
_reflns_number_total             7677
_reflns_number_gt                6836
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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^)+(0.0360P)^2^+1.9483P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7677
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Rh1 Rh 0.684616(19) -0.181130(18) -0.028305(18) 0.01524(5) Uani 1 1 d . . .
Rh2 Rh 1.154739(19) 0.326792(18) 0.509632(18) 0.01568(5) Uani 1 1 d . . .
N1 N 0.6987(2) 0.0021(2) 0.1082(2) 0.0167(4) Uani 1 1 d . . .
N2 N 0.9780(2) 0.3321(2) 0.3644(2) 0.0171(4) Uani 1 1 d . . .
O1 O 0.51213(19) -0.26983(18) -0.0440(2) 0.0231(4) Uani 1 1 d . . .
O2 O 1.26226(19) 0.50164(18) 0.54525(19) 0.0213(4) Uani 1 1 d . . .
C1 C 0.8021(2) 0.1270(2) 0.1586(2) 0.0173(4) Uani 1 1 d . . .
H1A H 0.7668 0.1590 0.0920 0.021 Uiso 1 1 calc R . .
H1B H 0.8852 0.1088 0.1638 0.021 Uiso 1 1 calc R . .
C2 C 0.6126(2) 0.0148(2) 0.1484(3) 0.0181(5) Uani 1 1 d . . .
H2 H 0.6204 0.1029 0.2002 0.022 Uiso 1 1 calc R . .
C3 C 0.5072(2) -0.0860(2) 0.1252(2) 0.0169(4) Uani 1 1 d . . .
C4 C 0.4652(3) -0.2222(3) 0.0351(3) 0.0188(5) Uani 1 1 d . . .
C5 C 0.3673(3) -0.3091(3) 0.0323(3) 0.0280(6) Uani 1 1 d . . .
H5 H 0.3394 -0.4012 -0.0255 0.034 Uiso 1 1 calc R . .
C6 C 0.3107(3) -0.2654(3) 0.1102(3) 0.0294(6) Uani 1 1 d . . .
H6 H 0.2455 -0.3271 0.1062 0.035 Uiso 1 1 calc R . .
C7 C 0.3487(3) -0.1309(3) 0.1952(3) 0.0263(6) Uani 1 1 d . . .
H7 H 0.3080 -0.1000 0.2474 0.032 Uiso 1 1 calc R . .
C8 C 0.4456(3) -0.0437(3) 0.2023(3) 0.0217(5) Uani 1 1 d . . .
H8 H 0.4721 0.0480 0.2608 0.026 Uiso 1 1 calc R . .
C9 C 0.8057(3) -0.1005(3) -0.0857(3) 0.0207(5) Uani 1 1 d . . .
H9 H 0.8227 -0.0044 -0.0558 0.025 Uiso 1 1 calc R . .
C10 C 0.8879(3) -0.1278(3) 0.0168(3) 0.0218(5) Uani 1 1 d . . .
H10 H 0.9526 -0.0475 0.1067 0.026 Uiso 1 1 calc R . .
C11 C 0.9407(3) -0.2433(3) -0.0110(3) 0.0285(6) Uani 1 1 d . . .
H11A H 1.0327 -0.2176 0.0675 0.034 Uiso 1 1 calc R . .
H11B H 0.9488 -0.2644 -0.0916 0.034 Uiso 1 1 calc R . .
C12 C 0.8461(3) -0.3656(3) -0.0360(3) 0.0287(6) Uani 1 1 d . . .
H12A H 0.8534 -0.4452 -0.0967 0.034 Uiso 1 1 calc R . .
H12B H 0.8768 -0.3652 0.0515 0.034 Uiso 1 1 calc R . .
C13 C 0.6987(3) -0.3740(3) -0.0986(3) 0.0225(5) Uani 1 1 d . . .
H13 H 0.6404 -0.4371 -0.0910 0.027 Uiso 1 1 calc R . .
C14 C 0.6282(3) -0.3559(3) -0.2104(3) 0.0208(5) Uani 1 1 d . . .
H14 H 0.5285 -0.4082 -0.2686 0.025 Uiso 1 1 calc R . .
C15 C 0.6917(3) -0.3319(3) -0.2867(3) 0.0245(5) Uani 1 1 d . . .
H15A H 0.6211 -0.3749 -0.3845 0.029 Uiso 1 1 calc R . .
H15B H 0.7633 -0.3727 -0.2771 0.029 Uiso 1 1 calc R . .
C16 C 0.7542(3) -0.1849(3) -0.2347(3) 0.0241(5) Uani 1 1 d . . .
H16A H 0.8309 -0.1714 -0.2496 0.029 Uiso 1 1 calc R . .
H16B H 0.6849 -0.1558 -0.2881 0.029 Uiso 1 1 calc R . .
C17 C 0.8413(2) 0.2368(2) 0.2982(3) 0.0185(5) Uani 1 1 d . . .
H17A H 0.7737 0.2827 0.2873 0.022 Uiso 1 1 calc R . .
H17B H 0.8408 0.1980 0.3559 0.022 Uiso 1 1 calc R . .
C18 C 0.9778(3) 0.4204(2) 0.3256(3) 0.0187(5) Uani 1 1 d . . .
H18 H 0.8907 0.4152 0.2624 0.022 Uiso 1 1 calc R . .
C19 C 1.0911(3) 0.5246(2) 0.3654(3) 0.0179(5) Uani 1 1 d . . .
C20 C 1.2260(3) 0.5614(2) 0.4736(2) 0.0176(5) Uani 1 1 d . . .
C21 C 1.3270(3) 0.6703(3) 0.5041(3) 0.0250(5) Uani 1 1 d . . .
H21 H 1.4176 0.6986 0.5774 0.030 Uiso 1 1 calc R . .
C22 C 1.2964(3) 0.7353(3) 0.4299(3) 0.0282(6) Uani 1 1 d . . .
H22 H 1.3663 0.8073 0.4523 0.034 Uiso 1 1 calc R . .
C23 C 1.1641(3) 0.6974(3) 0.3217(3) 0.0274(6) Uani 1 1 d . . .
H23 H 1.1440 0.7420 0.2698 0.033 Uiso 1 1 calc R . .
C24 C 1.0643(3) 0.5950(3) 0.2921(3) 0.0247(5) Uani 1 1 d . . .
H24 H 0.9740 0.5703 0.2199 0.030 Uiso 1 1 calc R . .
C25 C 1.3220(3) 0.3745(3) 0.7026(3) 0.0233(5) Uani 1 1 d . . .
H25 H 1.3834 0.4686 0.7575 0.028 Uiso 1 1 calc R . .
C26 C 1.3440(3) 0.2960(3) 0.6023(3) 0.0238(5) Uani 1 1 d . . .
H26 H 1.4178 0.3448 0.5985 0.029 Uiso 1 1 calc R . .
C27 C 1.3284(3) 0.1514(3) 0.5569(3) 0.0294(6) Uani 1 1 d . . .
H27A H 1.3523 0.1359 0.6352 0.035 Uiso 1 1 calc R . .
H27B H 1.3932 0.1306 0.5270 0.035 Uiso 1 1 calc R . .
C28 C 1.1833(3) 0.0580(3) 0.4407(3) 0.0269(6) Uani 1 1 d . . .
H28A H 1.1804 0.0261 0.3535 0.032 Uiso 1 1 calc R . .
H28B H 1.1617 -0.0195 0.4520 0.032 Uiso 1 1 calc R . .
C29 C 1.0757(3) 0.1213(2) 0.4337(3) 0.0216(5) Uani 1 1 d . . .
H29 H 0.9878 0.0743 0.3442 0.026 Uiso 1 1 calc R . .
C30 C 1.0619(3) 0.1878(3) 0.5458(3) 0.0211(5) Uani 1 1 d . . .
H30 H 0.9660 0.1805 0.5221 0.025 Uiso 1 1 calc R . .
C31 C 1.1526(3) 0.1982(3) 0.6829(3) 0.0254(5) Uani 1 1 d . . .
H31A H 1.1876 0.1236 0.6701 0.030 Uiso 1 1 calc R . .
H31B H 1.0982 0.1920 0.7249 0.030 Uiso 1 1 calc R . .
C32 C 1.2721(3) 0.3279(3) 0.7775(3) 0.0273(6) Uani 1 1 d . . .
H32A H 1.2439 0.3963 0.8267 0.033 Uiso 1 1 calc R . .
H32B H 1.3480 0.3166 0.8457 0.033 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 0.01611(9) 0.01455(9) 0.01431(9) 0.00586(7) 0.00869(7) 0.00375(7)
Rh2 0.01690(9) 0.01327(9) 0.01514(9) 0.00661(7) 0.00783(7) 0.00286(7)
N1 0.0158(9) 0.0146(9) 0.0145(9) 0.0055(8) 0.0061(8) 0.0019(8)
N2 0.0156(9) 0.0144(9) 0.0166(9) 0.0040(8) 0.0084(8) 0.0024(8)
O1 0.0231(9) 0.0167(8) 0.0249(9) 0.0036(7) 0.0163(8) 0.0002(7)
O2 0.0195(9) 0.0169(8) 0.0208(9) 0.0096(7) 0.0063(7) 0.0008(7)
C1 0.0168(11) 0.0143(10) 0.0167(11) 0.0054(9) 0.0082(9) 0.0023(9)
C2 0.0168(11) 0.0154(11) 0.0180(11) 0.0059(9) 0.0081(9) 0.0040(9)
C3 0.0136(10) 0.0178(11) 0.0181(11) 0.0089(9) 0.0076(9) 0.0038(9)
C4 0.0178(11) 0.0188(11) 0.0201(11) 0.0091(10) 0.0106(10) 0.0053(9)
C5 0.0292(14) 0.0168(12) 0.0379(16) 0.0100(12) 0.0214(13) 0.0032(11)
C6 0.0300(14) 0.0247(14) 0.0425(17) 0.0171(13) 0.0260(14) 0.0064(12)
C7 0.0264(13) 0.0290(14) 0.0311(14) 0.0140(12) 0.0209(12) 0.0106(11)
C8 0.0188(11) 0.0202(12) 0.0234(12) 0.0073(10) 0.0116(10) 0.0071(10)
C9 0.0218(12) 0.0198(12) 0.0252(13) 0.0109(10) 0.0160(10) 0.0067(10)
C10 0.0188(11) 0.0206(12) 0.0230(12) 0.0082(10) 0.0108(10) 0.0058(10)
C11 0.0225(13) 0.0330(15) 0.0302(14) 0.0141(12) 0.0136(12) 0.0146(12)
C12 0.0351(15) 0.0303(14) 0.0311(15) 0.0188(13) 0.0200(13) 0.0192(13)
C13 0.0305(14) 0.0169(11) 0.0240(13) 0.0096(10) 0.0173(11) 0.0092(10)
C14 0.0251(12) 0.0168(11) 0.0182(11) 0.0050(10) 0.0130(10) 0.0051(10)
C15 0.0307(14) 0.0269(13) 0.0183(12) 0.0094(11) 0.0156(11) 0.0116(11)
C16 0.0311(14) 0.0277(13) 0.0240(13) 0.0147(11) 0.0200(12) 0.0125(11)
C17 0.0155(11) 0.0163(11) 0.0189(11) 0.0046(9) 0.0094(9) 0.0020(9)
C18 0.0172(11) 0.0189(11) 0.0179(11) 0.0077(9) 0.0085(9) 0.0069(9)
C19 0.0206(11) 0.0133(10) 0.0196(11) 0.0069(9) 0.0113(10) 0.0055(9)
C20 0.0220(12) 0.0130(10) 0.0166(11) 0.0054(9) 0.0112(9) 0.0043(9)
C21 0.0206(12) 0.0196(12) 0.0291(14) 0.0111(11) 0.0105(11) 0.0020(10)
C22 0.0296(14) 0.0239(13) 0.0365(16) 0.0170(12) 0.0202(13) 0.0054(11)
C23 0.0358(15) 0.0255(13) 0.0334(15) 0.0199(12) 0.0220(13) 0.0141(12)
C24 0.0279(14) 0.0240(13) 0.0258(13) 0.0144(11) 0.0141(11) 0.0121(11)
C25 0.0194(12) 0.0237(13) 0.0199(12) 0.0115(10) 0.0055(10) 0.0022(10)
C26 0.0217(12) 0.0265(13) 0.0262(13) 0.0174(11) 0.0110(11) 0.0083(11)
C27 0.0311(15) 0.0305(15) 0.0372(16) 0.0216(13) 0.0197(13) 0.0182(12)
C28 0.0373(16) 0.0194(12) 0.0306(14) 0.0140(11) 0.0205(13) 0.0124(12)
C29 0.0266(13) 0.0144(11) 0.0214(12) 0.0082(10) 0.0119(10) 0.0044(10)
C30 0.0250(12) 0.0164(11) 0.0217(12) 0.0100(10) 0.0124(10) 0.0033(10)
C31 0.0317(14) 0.0226(13) 0.0225(13) 0.0122(11) 0.0148(11) 0.0043(11)
C32 0.0305(14) 0.0281(14) 0.0205(13) 0.0133(11) 0.0108(11) 0.0061(12)

_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 O1 2.0299(18) . ?
Rh1 N1 2.096(2) . ?
Rh1 C9 2.109(3) . ?
Rh1 C10 2.117(3) . ?
Rh1 C13 2.135(3) . ?
Rh1 C14 2.146(2) . ?
Rh2 O2 2.0353(18) . ?
Rh2 N2 2.093(2) . ?
Rh2 C29 2.117(3) . ?
Rh2 C25 2.132(3) . ?
Rh2 C30 2.138(3) . ?
Rh2 C26 2.140(3) . ?
N1 C2 1.296(3) . ?
N1 C1 1.479(3) . ?
N2 C18 1.296(3) . ?
N2 C17 1.474(3) . ?
O1 C4 1.302(3) . ?
O2 C20 1.299(3) . ?
C1 C17 1.535(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.434(3) . ?
C2 H2 0.9500 . ?
C3 C8 1.412(3) . ?
C3 C4 1.415(3) . ?
C4 C5 1.410(4) . ?
C5 C6 1.375(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.406(4) . ?
C9 C16 1.512(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.527(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.510(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.393(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.515(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.529(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.430(3) . ?
C18 H18 0.9500 . ?
C19 C24 1.416(4) . ?
C19 C20 1.421(4) . ?
C20 C21 1.422(4) . ?
C21 C22 1.371(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 C32 1.514(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.520(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.536(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.510(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.407(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.518(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.524(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
O1 Rh1 N1 90.34(8) . . ?
O1 Rh1 C9 157.69(10) . . ?
N1 Rh1 C9 94.73(9) . . ?
O1 Rh1 C10 161.13(10) . . ?
N1 Rh1 C10 97.44(9) . . ?
C9 Rh1 C10 38.86(10) . . ?
O1 Rh1 C13 84.61(9) . . ?
N1 Rh1 C13 158.06(9) . . ?
C9 Rh1 C13 98.01(10) . . ?
C10 Rh1 C13 81.77(11) . . ?
O1 Rh1 C14 87.05(9) . . ?
N1 Rh1 C14 163.19(9) . . ?
C9 Rh1 C14 81.83(10) . . ?
C10 Rh1 C14 90.19(10) . . ?
C13 Rh1 C14 37.97(10) . . ?
O2 Rh2 N2 89.49(8) . . ?
O2 Rh2 C29 160.05(10) . . ?
N2 Rh2 C29 94.30(10) . . ?
O2 Rh2 C25 84.48(9) . . ?
N2 Rh2 C25 159.99(10) . . ?
C29 Rh2 C25 97.85(11) . . ?
O2 Rh2 C30 159.29(9) . . ?
N2 Rh2 C30 98.85(10) . . ?
C29 Rh2 C30 38.63(10) . . ?
C25 Rh2 C30 81.26(10) . . ?
O2 Rh2 C26 88.11(9) . . ?
N2 Rh2 C26 161.12(10) . . ?
C29 Rh2 C26 81.98(11) . . ?
C25 Rh2 C26 37.93(11) . . ?
C30 Rh2 C26 89.80(11) . . ?
C2 N1 C1 115.2(2) . . ?
C2 N1 Rh1 122.32(17) . . ?
C1 N1 Rh1 122.39(16) . . ?
C18 N2 C17 113.6(2) . . ?
C18 N2 Rh2 123.42(17) . . ?
C17 N2 Rh2 123.01(16) . . ?
C4 O1 Rh1 127.87(16) . . ?
C20 O2 Rh2 128.57(16) . . ?
N1 C1 C17 114.5(2) . . ?
N1 C1 H1A 108.6 . . ?
C17 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C17 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
N1 C2 C3 128.8(2) . . ?
N1 C2 H2 115.6 . . ?
C3 C2 H2 115.6 . . ?
C8 C3 C4 119.2(2) . . ?
C8 C3 C2 116.1(2) . . ?
C4 C3 C2 124.7(2) . . ?
O1 C4 C5 119.2(2) . . ?
O1 C4 C3 123.5(2) . . ?
C5 C4 C3 117.3(2) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C3 122.0(2) . . ?
C7 C8 H8 119.0 . . ?
C3 C8 H8 119.0 . . ?
C10 C9 C16 124.2(2) . . ?
C10 C9 Rh1 70.88(15) . . ?
C16 C9 Rh1 111.10(18) . . ?
C10 C9 H9 114.2 . . ?
C16 C9 H9 114.2 . . ?
Rh1 C9 H9 114.2 . . ?
C9 C10 C11 122.8(2) . . ?
C9 C10 Rh1 70.26(15) . . ?
C11 C10 Rh1 113.91(19) . . ?
C9 C10 H10 114.1 . . ?
C11 C10 H10 114.1 . . ?
Rh1 C10 H10 114.1 . . ?
C10 C11 C12 111.6(2) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 113.3(2) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 124.8(2) . . ?
C14 C13 Rh1 71.44(15) . . ?
C12 C13 Rh1 110.39(19) . . ?
C14 C13 H13 114.1 . . ?
C12 C13 H13 114.1 . . ?
Rh1 C13 H13 114.1 . . ?
C13 C14 C15 122.6(2) . . ?
C13 C14 Rh1 70.59(15) . . ?
C15 C14 Rh1 112.99(18) . . ?
C13 C14 H14 114.4 . . ?
C15 C14 H14 114.4 . . ?
Rh1 C14 H14 114.4 . . ?
C14 C15 C16 112.1(2) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C9 C16 C15 113.1(2) . . ?
C9 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C9 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N2 C17 C1 110.2(2) . . ?
N2 C17 H17A 109.6 . . ?
C1 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
C1 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N2 C18 C19 128.6(2) . . ?
N2 C18 H18 115.7 . . ?
C19 C18 H18 115.7 . . ?
C24 C19 C20 119.1(2) . . ?
C24 C19 C18 116.9(2) . . ?
C20 C19 C18 124.0(2) . . ?
O2 C20 C19 124.1(2) . . ?
O2 C20 C21 118.4(2) . . ?
C19 C20 C21 117.4(2) . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C19 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
C26 C25 C32 125.4(3) . . ?
C26 C25 Rh2 71.31(16) . . ?
C32 C25 Rh2 110.28(18) . . ?
C26 C25 H25 113.9 . . ?
C32 C25 H25 113.9 . . ?
Rh2 C25 H25 113.9 . . ?
C25 C26 C27 124.5(3) . . ?
C25 C26 Rh2 70.76(16) . . ?
C27 C26 Rh2 113.21(19) . . ?
C25 C26 H26 113.7 . . ?
C27 C26 H26 113.7 . . ?
Rh2 C26 H26 113.7 . . ?
C26 C27 C28 112.9(2) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C27 113.6(2) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 123.1(2) . . ?
C30 C29 Rh2 71.49(15) . . ?
C28 C29 Rh2 111.65(18) . . ?
C30 C29 H29 114.4 . . ?
C28 C29 H29 114.4 . . ?
Rh2 C29 H29 114.4 . . ?
C29 C30 C31 122.2(3) . . ?
C29 C30 Rh2 69.88(15) . . ?
C31 C30 Rh2 113.66(18) . . ?
C29 C30 H30 114.5 . . ?
C31 C30 H30 114.5 . . ?
Rh2 C30 H30 114.5 . . ?
C30 C31 C32 111.3(2) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C25 C32 C31 112.6(2) . . ?
C25 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C25 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Rh1 N1 C2 2.1(2) . . . . ?
C9 Rh1 N1 C2 160.3(2) . . . . ?
C10 Rh1 N1 C2 -160.7(2) . . . . ?
C13 Rh1 N1 C2 -74.2(3) . . . . ?
C14 Rh1 N1 C2 83.0(4) . . . . ?
O1 Rh1 N1 C1 -173.91(18) . . . . ?
C9 Rh1 N1 C1 -15.66(19) . . . . ?
C10 Rh1 N1 C1 23.3(2) . . . . ?
C13 Rh1 N1 C1 109.8(3) . . . . ?
C14 Rh1 N1 C1 -93.0(3) . . . . ?
O2 Rh2 N2 C18 6.4(2) . . . . ?
C29 Rh2 N2 C18 -154.0(2) . . . . ?
C25 Rh2 N2 C18 78.7(3) . . . . ?
C30 Rh2 N2 C18 167.4(2) . . . . ?
C26 Rh2 N2 C18 -76.2(4) . . . . ?
O2 Rh2 N2 C17 -172.43(18) . . . . ?
C29 Rh2 N2 C17 27.17(19) . . . . ?
C25 Rh2 N2 C17 -100.2(3) . . . . ?
C30 Rh2 N2 C17 -11.46(19) . . . . ?
C26 Rh2 N2 C17 104.9(3) . . . . ?
N1 Rh1 O1 C4 -15.0(2) . . . . ?
C9 Rh1 O1 C4 -118.4(3) . . . . ?
C10 Rh1 O1 C4 99.7(3) . . . . ?
C13 Rh1 O1 C4 143.6(2) . . . . ?
C14 Rh1 O1 C4 -178.4(2) . . . . ?
N2 Rh2 O2 C20 -13.6(2) . . . . ?
C29 Rh2 O2 C20 87.7(3) . . . . ?
C25 Rh2 O2 C20 -174.5(2) . . . . ?
C30 Rh2 O2 C20 -127.9(3) . . . . ?
C26 Rh2 O2 C20 147.7(2) . . . . ?
C2 N1 C1 C17 30.2(3) . . . . ?
Rh1 N1 C1 C17 -153.50(17) . . . . ?
C1 N1 C2 C3 -175.5(2) . . . . ?
Rh1 N1 C2 C3 8.3(4) . . . . ?
N1 C2 C3 C8 168.5(3) . . . . ?
N1 C2 C3 C4 -9.6(4) . . . . ?
Rh1 O1 C4 C5 -162.0(2) . . . . ?
Rh1 O1 C4 C3 18.0(4) . . . . ?
C8 C3 C4 O1 177.1(2) . . . . ?
C2 C3 C4 O1 -4.8(4) . . . . ?
C8 C3 C4 C5 -2.9(4) . . . . ?
C2 C3 C4 C5 175.2(3) . . . . ?
O1 C4 C5 C6 -178.2(3) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C5 C6 C7 C8 -1.7(5) . . . . ?
C6 C7 C8 C3 0.6(4) . . . . ?
C4 C3 C8 C7 1.8(4) . . . . ?
C2 C3 C8 C7 -176.5(3) . . . . ?
O1 Rh1 C9 C10 -161.5(2) . . . . ?
N1 Rh1 C9 C10 95.99(16) . . . . ?
C13 Rh1 C9 C10 -66.11(17) . . . . ?
C14 Rh1 C9 C10 -100.58(17) . . . . ?
O1 Rh1 C9 C16 -41.2(3) . . . . ?
N1 Rh1 C9 C16 -143.74(19) . . . . ?
C10 Rh1 C9 C16 120.3(3) . . . . ?
C13 Rh1 C9 C16 54.2(2) . . . . ?
C14 Rh1 C9 C16 19.69(19) . . . . ?
C16 C9 C10 C11 3.3(4) . . . . ?
Rh1 C9 C10 C11 106.3(3) . . . . ?
C16 C9 C10 Rh1 -103.0(2) . . . . ?
O1 Rh1 C10 C9 158.1(2) . . . . ?
N1 Rh1 C10 C9 -88.31(16) . . . . ?
C13 Rh1 C10 C9 113.82(17) . . . . ?
C14 Rh1 C10 C9 76.67(16) . . . . ?
O1 Rh1 C10 C11 40.0(4) . . . . ?
N1 Rh1 C10 C11 153.6(2) . . . . ?
C9 Rh1 C10 C11 -118.1(3) . . . . ?
C13 Rh1 C10 C11 -4.3(2) . . . . ?
C14 Rh1 C10 C11 -41.4(2) . . . . ?
C9 C10 C11 C12 -93.5(3) . . . . ?
Rh1 C10 C11 C12 -12.4(3) . . . . ?
C10 C11 C12 C13 29.9(3) . . . . ?
C11 C12 C13 C14 48.0(4) . . . . ?
C11 C12 C13 Rh1 -33.1(3) . . . . ?
O1 Rh1 C13 C14 92.11(16) . . . . ?
N1 Rh1 C13 C14 169.5(2) . . . . ?
C9 Rh1 C13 C14 -65.57(17) . . . . ?
C10 Rh1 C13 C14 -100.99(17) . . . . ?
O1 Rh1 C13 C12 -146.8(2) . . . . ?
N1 Rh1 C13 C12 -69.4(3) . . . . ?
C9 Rh1 C13 C12 55.5(2) . . . . ?
C10 Rh1 C13 C12 20.12(19) . . . . ?
C14 Rh1 C13 C12 121.1(3) . . . . ?
C12 C13 C14 C15 3.1(4) . . . . ?
Rh1 C13 C14 C15 105.4(2) . . . . ?
C12 C13 C14 Rh1 -102.4(3) . . . . ?
O1 Rh1 C14 C13 -85.02(16) . . . . ?
N1 Rh1 C14 C13 -166.4(3) . . . . ?
C9 Rh1 C14 C13 114.38(17) . . . . ?
C10 Rh1 C14 C13 76.30(17) . . . . ?
O1 Rh1 C14 C15 156.9(2) . . . . ?
N1 Rh1 C14 C15 75.5(4) . . . . ?
C9 Rh1 C14 C15 -3.7(2) . . . . ?
C10 Rh1 C14 C15 -41.8(2) . . . . ?
C13 Rh1 C14 C15 -118.1(3) . . . . ?
C13 C14 C15 C16 -93.9(3) . . . . ?
Rh1 C14 C15 C16 -12.9(3) . . . . ?
C10 C9 C16 C15 47.9(4) . . . . ?
Rh1 C9 C16 C15 -32.8(3) . . . . ?
C14 C15 C16 C9 29.9(3) . . . . ?
C18 N2 C17 C1 83.0(3) . . . . ?
Rh2 N2 C17 C1 -98.0(2) . . . . ?
N1 C1 C17 N2 156.4(2) . . . . ?
C17 N2 C18 C19 -178.0(2) . . . . ?
Rh2 N2 C18 C19 3.0(4) . . . . ?
N2 C18 C19 C24 170.7(3) . . . . ?
N2 C18 C19 C20 -10.3(4) . . . . ?
Rh2 O2 C20 C19 11.2(4) . . . . ?
Rh2 O2 C20 C21 -168.40(19) . . . . ?
C24 C19 C20 O2 -178.4(2) . . . . ?
C18 C19 C20 O2 2.6(4) . . . . ?
C24 C19 C20 C21 1.3(4) . . . . ?
C18 C19 C20 C21 -177.8(2) . . . . ?
O2 C20 C21 C22 178.1(3) . . . . ?
C19 C20 C21 C22 -1.6(4) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 C19 -1.3(4) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C18 C19 C24 C23 179.3(3) . . . . ?
O2 Rh2 C25 C26 -94.02(16) . . . . ?
N2 Rh2 C25 C26 -167.1(2) . . . . ?
C29 Rh2 C25 C26 66.04(17) . . . . ?
C30 Rh2 C25 C26 101.04(17) . . . . ?
O2 Rh2 C25 C32 144.1(2) . . . . ?
N2 Rh2 C25 C32 71.1(4) . . . . ?
C29 Rh2 C25 C32 -55.8(2) . . . . ?
C30 Rh2 C25 C32 -20.8(2) . . . . ?
C26 Rh2 C25 C32 -121.8(3) . . . . ?
C32 C25 C26 C27 -3.4(4) . . . . ?
Rh2 C25 C26 C27 -105.5(3) . . . . ?
C32 C25 C26 Rh2 102.0(3) . . . . ?
O2 Rh2 C26 C25 83.44(16) . . . . ?
N2 Rh2 C26 C25 166.3(2) . . . . ?
C29 Rh2 C26 C25 -113.91(17) . . . . ?
C30 Rh2 C26 C25 -75.95(17) . . . . ?
O2 Rh2 C26 C27 -156.3(2) . . . . ?
N2 Rh2 C26 C27 -73.4(4) . . . . ?
C29 Rh2 C26 C27 6.3(2) . . . . ?
C25 Rh2 C26 C27 120.3(3) . . . . ?
C30 Rh2 C26 C27 44.3(2) . . . . ?
C25 C26 C27 C28 89.6(3) . . . . ?
Rh2 C26 C27 C28 7.6(3) . . . . ?
C26 C27 C28 C29 -24.0(4) . . . . ?
C27 C28 C29 C30 -52.3(4) . . . . ?
C27 C28 C29 Rh2 29.1(3) . . . . ?
O2 Rh2 C29 C30 160.7(2) . . . . ?
N2 Rh2 C29 C30 -98.80(16) . . . . ?
C25 Rh2 C29 C30 65.26(18) . . . . ?
C26 Rh2 C29 C30 99.82(17) . . . . ?
O2 Rh2 C29 C28 41.7(4) . . . . ?
N2 Rh2 C29 C28 142.11(19) . . . . ?
C25 Rh2 C29 C28 -53.8(2) . . . . ?
C30 Rh2 C29 C28 -119.1(3) . . . . ?
C26 Rh2 C29 C28 -19.26(19) . . . . ?
C28 C29 C30 C31 -1.7(4) . . . . ?
Rh2 C29 C30 C31 -105.9(2) . . . . ?
C28 C29 C30 Rh2 104.3(3) . . . . ?
O2 Rh2 C30 C29 -161.4(2) . . . . ?
N2 Rh2 C30 C29 85.80(17) . . . . ?
C25 Rh2 C30 C29 -114.45(18) . . . . ?
C26 Rh2 C30 C29 -77.35(17) . . . . ?
O2 Rh2 C30 C31 -44.1(4) . . . . ?
N2 Rh2 C30 C31 -156.84(19) . . . . ?
C29 Rh2 C30 C31 117.4(3) . . . . ?
C25 Rh2 C30 C31 2.9(2) . . . . ?
C26 Rh2 C30 C31 40.0(2) . . . . ?
C29 C30 C31 C32 95.9(3) . . . . ?
Rh2 C30 C31 C32 15.5(3) . . . . ?
C26 C25 C32 C31 -45.2(4) . . . . ?
Rh2 C25 C32 C31 35.8(3) . . . . ?
C30 C31 C32 C25 -33.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.01
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.121

#===END

data_en9s
_database_code_depnum_ccdc_archive 'CCDC 708788'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(\h^4^-cyclo-octa-1,5-diene)-(\m-N,N'-o-phenylene-
bis(salicylaldiminato)-\kN,O:N',O')-di-rhodium(I)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 N2 O2 Rh2'
_chemical_formula_sum            'C36 H38 N2 O2 Rh2'
_chemical_formula_weight         736.50

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'
O O 0.0106 0.0060 '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                   10.6521(8)
_cell_length_b                   11.9883(8)
_cell_length_c                   12.0891(9)
_cell_angle_alpha                77.496(1)
_cell_angle_beta                 89.989(1)
_cell_angle_gamma                76.808(1)
_cell_volume                     1465.43(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8533
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      29.95

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8268
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_process_details   'SADABS ver 2.03, R. Blessing 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22946
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         30.03
_reflns_number_total             8494
_reflns_number_gt                7406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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^)+(0.0388P)^2^+0.4090P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8494
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.089693(15) 0.753625(13) 0.345481(13) 0.01925(5) Uani 1 1 d . . .
Rh2 Rh 0.538419(15) 0.769740(13) 0.270268(12) 0.02024(5) Uani 1 1 d . . .
N1 N 0.16972(16) 0.85736(14) 0.21641(14) 0.0199(3) Uani 1 1 d . . .
N2 N 0.39395(16) 0.87102(15) 0.34669(14) 0.0205(3) Uani 1 1 d . . .
O1 O 0.11897(16) 0.62354(13) 0.25836(13) 0.0285(3) Uani 1 1 d . . .
O2 O 0.57292(15) 0.64318(13) 0.41589(12) 0.0271(3) Uani 1 1 d . . .
C1 C 0.19602(19) 0.96860(17) 0.22352(16) 0.0201(4) Uani 1 1 d . . .
C2 C 0.1122(2) 1.07205(19) 0.16633(18) 0.0255(4) Uani 1 1 d . . .
H2 H 0.0384 1.0680 0.1247 0.031 Uiso 1 1 calc R . .
C3 C 0.1346(2) 1.18108(19) 0.16901(19) 0.0288(5) Uani 1 1 d . . .
H3 H 0.0768 1.2508 0.1291 0.035 Uiso 1 1 calc R . .
C4 C 0.2412(2) 1.18778(19) 0.22998(19) 0.0288(5) Uani 1 1 d . . .
H4 H 0.2573 1.2621 0.2321 0.035 Uiso 1 1 calc R . .
C5 C 0.3249(2) 1.08481(18) 0.28835(18) 0.0254(4) Uani 1 1 d . . .
H5 H 0.3978 1.0897 0.3307 0.030 Uiso 1 1 calc R . .
C6 C 0.30430(19) 0.97518(17) 0.28604(16) 0.0199(4) Uani 1 1 d . . .
C7 C 0.1870(2) 0.83315(19) 0.11675(17) 0.0239(4) Uani 1 1 d . . .
H7 H 0.2120 0.8917 0.0607 0.029 Uiso 1 1 calc R . .
C8 C 0.1735(2) 0.7307(2) 0.07983(18) 0.0247(4) Uani 1 1 d . . .
C9 C 0.1999(2) 0.7281(2) -0.03572(19) 0.0334(5) Uani 1 1 d . . .
H9 H 0.2224 0.7940 -0.0835 0.040 Uiso 1 1 calc R . .
C10 C 0.1935(2) 0.6338(3) -0.0789(2) 0.0393(6) Uani 1 1 d . . .
H10 H 0.2118 0.6335 -0.1557 0.047 Uiso 1 1 calc R . .
C11 C 0.1597(2) 0.5372(2) -0.0091(2) 0.0392(6) Uani 1 1 d . . .
H11 H 0.1536 0.4717 -0.0394 0.047 Uiso 1 1 calc R . .
C12 C 0.1350(2) 0.5357(2) 0.1024(2) 0.0340(5) Uani 1 1 d . . .
H12 H 0.1125 0.4688 0.1482 0.041 Uiso 1 1 calc R . .
C13 C 0.1423(2) 0.63161(19) 0.15112(19) 0.0250(4) Uani 1 1 d . . .
C14 C 0.3928(2) 0.85576(19) 0.45675(17) 0.0238(4) Uani 1 1 d . . .
H14 H 0.3391 0.9177 0.4842 0.029 Uiso 1 1 calc R . .
C15 C 0.4610(2) 0.75910(19) 0.54110(17) 0.0242(4) Uani 1 1 d . . .
C16 C 0.4379(2) 0.7647(2) 0.65659(19) 0.0315(5) Uani 1 1 d . . .
H16 H 0.3848 0.8340 0.6725 0.038 Uiso 1 1 calc R . .
C17 C 0.4899(2) 0.6732(3) 0.74426(19) 0.0379(6) Uani 1 1 d . . .
H17 H 0.4745 0.6789 0.8205 0.045 Uiso 1 1 calc R . .
C18 C 0.5666(2) 0.5706(2) 0.7201(2) 0.0372(6) Uani 1 1 d . . .
H18 H 0.6034 0.5067 0.7811 0.045 Uiso 1 1 calc R . .
C19 C 0.5898(2) 0.5598(2) 0.61108(19) 0.0324(5) Uani 1 1 d . . .
H19 H 0.6394 0.4878 0.5977 0.039 Uiso 1 1 calc R . .
C20 C 0.5406(2) 0.6552(2) 0.51739(18) 0.0246(4) Uani 1 1 d . . .
C21 C 0.0990(2) 0.62181(19) 0.49556(19) 0.0286(5) Uani 1 1 d . . .
H21 H 0.1478 0.5418 0.4891 0.034 Uiso 1 1 calc R . .
C22 C -0.0270(2) 0.6540(2) 0.44821(19) 0.0287(5) Uani 1 1 d . . .
H22 H -0.0511 0.5930 0.4132 0.034 Uiso 1 1 calc R . .
C23 C -0.1392(2) 0.7270(2) 0.4971(2) 0.0347(5) Uani 1 1 d . . .
H23A H -0.1220 0.7155 0.5798 0.042 Uiso 1 1 calc R . .
H23B H -0.2185 0.7002 0.4855 0.042 Uiso 1 1 calc R . .
C24 C -0.1605(2) 0.8582(2) 0.4408(2) 0.0338(5) Uani 1 1 d . . .
H24A H -0.2251 0.8778 0.3765 0.041 Uiso 1 1 calc R . .
H24B H -0.1958 0.9052 0.4964 0.041 Uiso 1 1 calc R . .
C25 C -0.0371(2) 0.89158(19) 0.39756(19) 0.0270(4) Uani 1 1 d . . .
H25 H -0.0518 0.9686 0.3415 0.032 Uiso 1 1 calc R . .
C26 C 0.0791(2) 0.86270(19) 0.46333(18) 0.0258(4) Uani 1 1 d . . .
H26 H 0.1323 0.9224 0.4453 0.031 Uiso 1 1 calc R . .
C27 C 0.0940(2) 0.7947(2) 0.58638(19) 0.0327(5) Uani 1 1 d . . .
H27A H 0.0098 0.8104 0.6216 0.039 Uiso 1 1 calc R . .
H27B H 0.1559 0.8228 0.6284 0.039 Uiso 1 1 calc R . .
C28 C 0.1423(3) 0.6615(2) 0.59670(19) 0.0347(5) Uani 1 1 d . . .
H28A H 0.2379 0.6405 0.6044 0.042 Uiso 1 1 calc R . .
H28B H 0.1099 0.6193 0.6663 0.042 Uiso 1 1 calc R . .
C29 C 0.4920(2) 0.87424(18) 0.10388(17) 0.0240(4) Uani 1 1 d . . .
H29 H 0.4040 0.9282 0.0936 0.029 Uiso 1 1 calc R . .
C30 C 0.5838(2) 0.91325(19) 0.15831(18) 0.0268(4) Uani 1 1 d . . .
H30 H 0.5494 0.9903 0.1794 0.032 Uiso 1 1 calc R . .
C31 C 0.7256(2) 0.8912(2) 0.1325(2) 0.0337(5) Uani 1 1 d . . .
H31A H 0.7730 0.9186 0.1877 0.040 Uiso 1 1 calc R . .
H31B H 0.7347 0.9379 0.0559 0.040 Uiso 1 1 calc R . .
C32 C 0.7872(2) 0.7605(2) 0.1373(2) 0.0351(5) Uani 1 1 d . . .
H32A H 0.7841 0.7455 0.0601 0.042 Uiso 1 1 calc R . .
H32B H 0.8790 0.7425 0.1639 0.042 Uiso 1 1 calc R . .
C33 C 0.7176(2) 0.6798(2) 0.21648(19) 0.0290(5) Uani 1 1 d . . .
H33 H 0.7747 0.6235 0.2798 0.035 Uiso 1 1 calc R . .
C34 C 0.6164(2) 0.63729(19) 0.18156(19) 0.0277(5) Uani 1 1 d . . .
H34 H 0.6154 0.5560 0.2237 0.033 Uiso 1 1 calc R . .
C35 C 0.5529(2) 0.6707(2) 0.06299(19) 0.0314(5) Uani 1 1 d . . .
H35A H 0.4715 0.6439 0.0654 0.038 Uiso 1 1 calc R . .
H35B H 0.6106 0.6295 0.0128 0.038 Uiso 1 1 calc R . .
C36 C 0.5234(2) 0.8033(2) 0.01263(18) 0.0293(5) Uani 1 1 d . . .
H36A H 0.5990 0.8233 -0.0277 0.035 Uiso 1 1 calc R . .
H36B H 0.4493 0.8249 -0.0434 0.035 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 0.02132(8) 0.01844(8) 0.01928(8) -0.00552(6) 0.00431(6) -0.00605(6)
Rh2 0.01969(8) 0.02141(8) 0.01712(8) -0.00067(6) 0.00299(6) -0.00317(6)
N1 0.0181(8) 0.0206(8) 0.0220(8) -0.0059(6) 0.0020(6) -0.0058(6)
N2 0.0195(8) 0.0210(8) 0.0216(8) -0.0038(6) 0.0018(6) -0.0069(6)
O1 0.0364(9) 0.0224(7) 0.0283(8) -0.0089(6) 0.0048(7) -0.0075(6)
O2 0.0285(8) 0.0259(8) 0.0219(7) 0.0014(6) 0.0039(6) -0.0023(6)
C1 0.0222(9) 0.0209(9) 0.0174(9) -0.0036(7) 0.0065(7) -0.0063(7)
C2 0.0231(10) 0.0278(11) 0.0227(10) -0.0023(8) 0.0029(8) -0.0033(8)
C3 0.0297(11) 0.0215(10) 0.0291(11) 0.0006(8) 0.0094(9) 0.0004(8)
C4 0.0348(12) 0.0200(10) 0.0324(11) -0.0062(8) 0.0121(9) -0.0077(9)
C5 0.0278(10) 0.0248(10) 0.0262(10) -0.0078(8) 0.0064(8) -0.0092(8)
C6 0.0220(9) 0.0189(9) 0.0180(9) -0.0037(7) 0.0054(7) -0.0040(7)
C7 0.0216(10) 0.0309(11) 0.0199(9) -0.0059(8) 0.0030(7) -0.0072(8)
C8 0.0197(9) 0.0332(11) 0.0224(10) -0.0114(8) 0.0014(8) -0.0037(8)
C9 0.0286(11) 0.0508(15) 0.0234(11) -0.0145(10) 0.0030(9) -0.0086(10)
C10 0.0285(12) 0.0622(17) 0.0329(12) -0.0296(12) -0.0007(10) -0.0039(11)
C11 0.0267(11) 0.0476(15) 0.0485(15) -0.0327(13) -0.0057(10) 0.0018(10)
C12 0.0297(12) 0.0303(12) 0.0438(14) -0.0184(10) -0.0021(10) -0.0012(9)
C13 0.0191(9) 0.0259(10) 0.0304(11) -0.0134(9) -0.0005(8) 0.0005(8)
C14 0.0224(10) 0.0275(10) 0.0234(10) -0.0072(8) 0.0020(8) -0.0082(8)
C15 0.0220(10) 0.0318(11) 0.0202(9) -0.0037(8) 0.0005(7) -0.0108(8)
C16 0.0312(12) 0.0449(14) 0.0231(10) -0.0105(10) 0.0002(9) -0.0154(10)
C17 0.0364(13) 0.0636(17) 0.0169(10) -0.0041(10) -0.0004(9) -0.0228(12)
C18 0.0286(12) 0.0521(15) 0.0249(11) 0.0114(10) -0.0045(9) -0.0164(11)
C19 0.0247(11) 0.0364(13) 0.0292(11) 0.0081(9) 0.0010(9) -0.0074(9)
C20 0.0193(9) 0.0318(11) 0.0213(10) 0.0018(8) 0.0005(7) -0.0099(8)
C21 0.0353(12) 0.0232(10) 0.0275(11) -0.0020(8) 0.0049(9) -0.0108(9)
C22 0.0356(12) 0.0270(11) 0.0284(11) -0.0070(9) 0.0079(9) -0.0165(9)
C23 0.0294(12) 0.0470(14) 0.0364(13) -0.0155(11) 0.0134(10) -0.0209(11)
C24 0.0243(11) 0.0440(14) 0.0330(12) -0.0116(10) 0.0112(9) -0.0045(10)
C25 0.0287(11) 0.0228(10) 0.0302(11) -0.0100(8) 0.0102(9) -0.0038(8)
C26 0.0310(11) 0.0261(10) 0.0266(10) -0.0123(8) 0.0097(8) -0.0133(9)
C27 0.0378(13) 0.0451(14) 0.0223(10) -0.0120(10) 0.0072(9) -0.0201(11)
C28 0.0425(14) 0.0393(13) 0.0219(11) 0.0003(9) -0.0007(9) -0.0152(11)
C29 0.0232(10) 0.0244(10) 0.0190(9) 0.0014(8) 0.0024(7) -0.0004(8)
C30 0.0284(11) 0.0257(10) 0.0224(10) 0.0025(8) 0.0057(8) -0.0059(8)
C31 0.0280(11) 0.0446(14) 0.0276(11) 0.0015(10) 0.0056(9) -0.0157(10)
C32 0.0222(11) 0.0491(15) 0.0272(11) 0.0024(10) 0.0049(9) -0.0052(10)
C33 0.0223(10) 0.0325(12) 0.0253(10) -0.0013(9) 0.0040(8) 0.0028(9)
C34 0.0289(11) 0.0239(10) 0.0249(10) -0.0043(8) 0.0037(8) 0.0036(8)
C35 0.0328(12) 0.0335(12) 0.0246(11) -0.0092(9) 0.0010(9) 0.0015(9)
C36 0.0271(11) 0.0362(12) 0.0202(10) -0.0034(9) 0.0028(8) -0.0014(9)

_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 O1 2.0316(15) . ?
Rh1 N1 2.0859(16) . ?
Rh1 C25 2.094(2) . ?
Rh1 C21 2.118(2) . ?
Rh1 C26 2.119(2) . ?
Rh1 C22 2.133(2) . ?
Rh2 O2 2.0311(14) . ?
Rh2 N2 2.0805(17) . ?
Rh2 C30 2.097(2) . ?
Rh2 C29 2.118(2) . ?
Rh2 C34 2.121(2) . ?
Rh2 C33 2.143(2) . ?
N1 C7 1.303(3) . ?
N1 C1 1.444(2) . ?
N2 C14 1.304(3) . ?
N2 C6 1.438(2) . ?
O1 C13 1.307(3) . ?
O2 C20 1.303(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.430(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.415(3) . ?
C8 C9 1.430(3) . ?
C9 C10 1.359(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.417(3) . ?
C12 H12 0.9500 . ?
C14 C15 1.419(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.423(3) . ?
C15 C16 1.431(3) . ?
C16 C17 1.361(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(3) . ?
C19 H19 0.9500 . ?
C21 C22 1.395(3) . ?
C21 C28 1.512(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.513(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.536(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.520(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.403(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.523(3) . ?
C26 H26 1.0000 . ?
C27 C28 1.539(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.397(3) . ?
C29 C36 1.526(3) . ?
C29 H29 1.0000 . ?
C30 C31 1.517(3) . ?
C30 H30 1.0000 . ?
C31 C32 1.543(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.395(3) . ?
C33 H33 1.0000 . ?
C34 C35 1.517(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.532(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
O1 Rh1 N1 90.03(6) . . ?
O1 Rh1 C25 149.19(8) . . ?
N1 Rh1 C25 96.93(8) . . ?
O1 Rh1 C21 87.54(8) . . ?
N1 Rh1 C21 153.92(8) . . ?
C25 Rh1 C21 98.39(9) . . ?
O1 Rh1 C26 168.60(8) . . ?
N1 Rh1 C26 96.87(7) . . ?
C25 Rh1 C26 38.89(9) . . ?
C21 Rh1 C26 82.27(9) . . ?
O1 Rh1 C22 85.01(8) . . ?
N1 Rh1 C22 166.70(8) . . ?
C25 Rh1 C22 81.43(9) . . ?
C21 Rh1 C22 38.33(9) . . ?
C26 Rh1 C22 90.11(8) . . ?
O2 Rh2 N2 89.83(6) . . ?
O2 Rh2 C30 151.36(8) . . ?
N2 Rh2 C30 95.09(8) . . ?
O2 Rh2 C29 168.08(8) . . ?
N2 Rh2 C29 95.61(7) . . ?
C30 Rh2 C29 38.70(9) . . ?
O2 Rh2 C34 87.97(7) . . ?
N2 Rh2 C34 155.32(8) . . ?
C30 Rh2 C34 98.56(9) . . ?
C29 Rh2 C34 82.66(8) . . ?
O2 Rh2 C33 86.79(7) . . ?
N2 Rh2 C33 165.97(8) . . ?
C30 Rh2 C33 81.65(9) . . ?
C29 Rh2 C33 90.34(8) . . ?
C34 Rh2 C33 38.18(9) . . ?
C7 N1 C1 113.67(17) . . ?
C7 N1 Rh1 122.13(14) . . ?
C1 N1 Rh1 123.79(12) . . ?
C14 N2 C6 114.16(17) . . ?
C14 N2 Rh2 121.06(14) . . ?
C6 N2 Rh2 123.75(12) . . ?
C13 O1 Rh1 127.76(14) . . ?
C20 O2 Rh2 127.14(14) . . ?
C2 C1 C6 119.15(18) . . ?
C2 C1 N1 119.05(18) . . ?
C6 C1 N1 121.79(17) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 118.94(18) . . ?
C5 C6 N2 119.63(18) . . ?
C1 C6 N2 121.43(17) . . ?
N1 C7 C8 129.1(2) . . ?
N1 C7 H7 115.5 . . ?
C8 C7 H7 115.5 . . ?
C13 C8 C9 119.0(2) . . ?
C13 C8 C7 124.28(19) . . ?
C9 C8 C7 116.7(2) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
O1 C13 C12 118.2(2) . . ?
O1 C13 C8 124.14(19) . . ?
C12 C13 C8 117.6(2) . . ?
N2 C14 C15 128.8(2) . . ?
N2 C14 H14 115.6 . . ?
C15 C14 H14 115.6 . . ?
C14 C15 C20 124.13(19) . . ?
C14 C15 C16 116.6(2) . . ?
C20 C15 C16 119.1(2) . . ?
C17 C16 C15 121.7(2) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 118.8(2) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 121.8(2) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.9(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
O2 C20 C19 118.4(2) . . ?
O2 C20 C15 123.99(19) . . ?
C19 C20 C15 117.6(2) . . ?
C22 C21 C28 124.6(2) . . ?
C22 C21 Rh1 71.41(13) . . ?
C28 C21 Rh1 110.56(15) . . ?
C22 C21 H21 114.1 . . ?
C28 C21 H21 114.1 . . ?
Rh1 C21 H21 114.1 . . ?
C21 C22 C23 123.7(2) . . ?
C21 C22 Rh1 70.26(12) . . ?
C23 C22 Rh1 114.42(15) . . ?
C21 C22 H22 113.7 . . ?
C23 C22 H22 113.7 . . ?
Rh1 C22 H22 113.7 . . ?
C22 C23 C24 111.26(18) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 112.70(19) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 123.9(2) . . ?
C26 C25 Rh1 71.52(12) . . ?
C24 C25 Rh1 112.16(15) . . ?
C26 C25 H25 114.0 . . ?
C24 C25 H25 114.0 . . ?
Rh1 C25 H25 114.0 . . ?
C25 C26 C27 123.16(19) . . ?
C25 C26 Rh1 69.60(12) . . ?
C27 C26 Rh1 113.26(15) . . ?
C25 C26 H26 114.3 . . ?
C27 C26 H26 114.3 . . ?
Rh1 C26 H26 114.3 . . ?
C26 C27 C28 112.02(18) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C21 C28 C27 112.55(19) . . ?
C21 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C21 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C36 123.71(19) . . ?
C30 C29 Rh2 69.82(12) . . ?
C36 C29 Rh2 112.77(14) . . ?
C30 C29 H29 114.2 . . ?
C36 C29 H29 114.2 . . ?
Rh2 C29 H29 114.2 . . ?
C29 C30 C31 123.9(2) . . ?
C29 C30 Rh2 71.47(12) . . ?
C31 C30 Rh2 112.62(15) . . ?
C29 C30 H30 113.9 . . ?
C31 C30 H30 113.9 . . ?
Rh2 C30 H30 113.9 . . ?
C30 C31 C32 112.88(19) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 111.63(19) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 124.2(2) . . ?
C34 C33 Rh2 70.04(12) . . ?
C32 C33 Rh2 113.84(15) . . ?
C34 C33 H33 113.8 . . ?
C32 C33 H33 113.8 . . ?
Rh2 C33 H33 113.8 . . ?
C33 C34 C35 125.6(2) . . ?
C33 C34 Rh2 71.79(13) . . ?
C35 C34 Rh2 109.22(14) . . ?
C33 C34 H34 114.0 . . ?
C35 C34 H34 114.0 . . ?
Rh2 C34 H34 114.0 . . ?
C34 C35 C36 112.85(19) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C29 C36 C35 111.85(17) . . ?
C29 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C29 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Rh1 N1 C7 14.84(16) . . . . ?
C25 Rh1 N1 C7 -135.07(17) . . . . ?
C21 Rh1 N1 C7 99.3(2) . . . . ?
C26 Rh1 N1 C7 -174.25(17) . . . . ?
C22 Rh1 N1 C7 -53.1(4) . . . . ?
O1 Rh1 N1 C1 -173.05(15) . . . . ?
C25 Rh1 N1 C1 37.03(16) . . . . ?
C21 Rh1 N1 C1 -88.6(2) . . . . ?
C26 Rh1 N1 C1 -2.15(16) . . . . ?
C22 Rh1 N1 C1 119.0(3) . . . . ?
O2 Rh2 N2 C14 22.62(16) . . . . ?
C30 Rh2 N2 C14 -129.13(16) . . . . ?
C29 Rh2 N2 C14 -168.01(16) . . . . ?
C34 Rh2 N2 C14 107.4(2) . . . . ?
C33 Rh2 N2 C14 -53.3(4) . . . . ?
O2 Rh2 N2 C6 -169.64(15) . . . . ?
C30 Rh2 N2 C6 38.61(16) . . . . ?
C29 Rh2 N2 C6 -0.27(16) . . . . ?
C34 Rh2 N2 C6 -84.9(2) . . . . ?
C33 Rh2 N2 C6 114.4(3) . . . . ?
N1 Rh1 O1 C13 -16.86(18) . . . . ?
C25 Rh1 O1 C13 86.8(2) . . . . ?
C21 Rh1 O1 C13 -170.88(18) . . . . ?
C26 Rh1 O1 C13 -144.3(3) . . . . ?
C22 Rh1 O1 C13 150.78(19) . . . . ?
N2 Rh2 O2 C20 -19.40(17) . . . . ?
C30 Rh2 O2 C20 81.0(2) . . . . ?
C29 Rh2 O2 C20 -136.7(3) . . . . ?
C34 Rh2 O2 C20 -174.82(18) . . . . ?
C33 Rh2 O2 C20 146.98(18) . . . . ?
C7 N1 C1 C2 70.1(2) . . . . ?
Rh1 N1 C1 C2 -102.59(19) . . . . ?
C7 N1 C1 C6 -109.5(2) . . . . ?
Rh1 N1 C1 C6 77.8(2) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
N1 C1 C2 C3 -178.90(18) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 N2 179.38(18) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
N1 C1 C6 C5 179.24(17) . . . . ?
C2 C1 C6 N2 -179.99(17) . . . . ?
N1 C1 C6 N2 -0.4(3) . . . . ?
C14 N2 C6 C5 68.5(2) . . . . ?
Rh2 N2 C6 C5 -99.96(19) . . . . ?
C14 N2 C6 C1 -111.8(2) . . . . ?
Rh2 N2 C6 C1 79.7(2) . . . . ?
C1 N1 C7 C8 178.2(2) . . . . ?
Rh1 N1 C7 C8 -8.9(3) . . . . ?
N1 C7 C8 C13 -2.7(4) . . . . ?
N1 C7 C8 C9 -179.6(2) . . . . ?
C13 C8 C9 C10 1.1(3) . . . . ?
C7 C8 C9 C10 178.2(2) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
Rh1 O1 C13 C12 -167.99(15) . . . . ?
Rh1 O1 C13 C8 11.6(3) . . . . ?
C11 C12 C13 O1 -179.2(2) . . . . ?
C11 C12 C13 C8 1.2(3) . . . . ?
C9 C8 C13 O1 178.6(2) . . . . ?
C7 C8 C13 O1 1.7(3) . . . . ?
C9 C8 C13 C12 -1.8(3) . . . . ?
C7 C8 C13 C12 -178.7(2) . . . . ?
C6 N2 C14 C15 174.8(2) . . . . ?
Rh2 N2 C14 C15 -16.3(3) . . . . ?
N2 C14 C15 C20 -3.6(4) . . . . ?
N2 C14 C15 C16 -178.1(2) . . . . ?
C14 C15 C16 C17 174.8(2) . . . . ?
C20 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 2.5(4) . . . . ?
Rh2 O2 C20 C19 -171.08(15) . . . . ?
Rh2 O2 C20 C15 7.5(3) . . . . ?
C18 C19 C20 O2 175.3(2) . . . . ?
C18 C19 C20 C15 -3.3(3) . . . . ?
C14 C15 C20 O2 9.1(3) . . . . ?
C16 C15 C20 O2 -176.4(2) . . . . ?
C14 C15 C20 C19 -172.3(2) . . . . ?
C16 C15 C20 C19 2.1(3) . . . . ?
O1 Rh1 C21 C22 -85.05(13) . . . . ?
N1 Rh1 C21 C22 -170.09(15) . . . . ?
C25 Rh1 C21 C22 64.56(14) . . . . ?
C26 Rh1 C21 C22 100.07(14) . . . . ?
O1 Rh1 C21 C28 154.06(17) . . . . ?
N1 Rh1 C21 C28 69.0(3) . . . . ?
C25 Rh1 C21 C28 -56.32(18) . . . . ?
C26 Rh1 C21 C28 -20.82(17) . . . . ?
C22 Rh1 C21 C28 -120.9(2) . . . . ?
C28 C21 C22 C23 -4.2(3) . . . . ?
Rh1 C21 C22 C23 -106.8(2) . . . . ?
C28 C21 C22 Rh1 102.6(2) . . . . ?
O1 Rh1 C22 C21 92.36(14) . . . . ?
N1 Rh1 C22 C21 160.8(3) . . . . ?
C25 Rh1 C22 C21 -115.38(15) . . . . ?
C26 Rh1 C22 C21 -77.33(14) . . . . ?
O1 Rh1 C22 C23 -148.66(18) . . . . ?
N1 Rh1 C22 C23 -80.2(4) . . . . ?
C25 Rh1 C22 C23 3.60(17) . . . . ?
C21 Rh1 C22 C23 119.0(2) . . . . ?
C26 Rh1 C22 C23 41.65(18) . . . . ?
C21 C22 C23 C24 94.0(3) . . . . ?
Rh1 C22 C23 C24 12.2(3) . . . . ?
C22 C23 C24 C25 -28.0(3) . . . . ?
C23 C24 C25 C26 -50.7(3) . . . . ?
C23 C24 C25 Rh1 31.4(2) . . . . ?
O1 Rh1 C25 C26 165.82(13) . . . . ?
N1 Rh1 C25 C26 -92.37(13) . . . . ?
C21 Rh1 C25 C26 66.45(14) . . . . ?
C22 Rh1 C25 C26 100.95(14) . . . . ?
O1 Rh1 C25 C24 45.9(2) . . . . ?
N1 Rh1 C25 C24 147.72(16) . . . . ?
C21 Rh1 C25 C24 -53.46(18) . . . . ?
C26 Rh1 C25 C24 -119.9(2) . . . . ?
C22 Rh1 C25 C24 -18.96(17) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
Rh1 C25 C26 C27 -105.1(2) . . . . ?
C24 C25 C26 Rh1 104.8(2) . . . . ?
O1 Rh1 C26 C25 -140.6(3) . . . . ?
N1 Rh1 C26 C25 92.52(13) . . . . ?
C21 Rh1 C26 C25 -113.76(14) . . . . ?
C22 Rh1 C26 C25 -76.13(14) . . . . ?
O1 Rh1 C26 C27 -22.2(5) . . . . ?
N1 Rh1 C26 C27 -149.09(16) . . . . ?
C25 Rh1 C26 C27 118.4(2) . . . . ?
C21 Rh1 C26 C27 4.62(16) . . . . ?
C22 Rh1 C26 C27 42.26(17) . . . . ?
C25 C26 C27 C28 92.4(3) . . . . ?
Rh1 C26 C27 C28 12.3(2) . . . . ?
C22 C21 C28 C27 -47.5(3) . . . . ?
Rh1 C21 C28 C27 33.6(2) . . . . ?
C26 C27 C28 C21 -30.1(3) . . . . ?
O2 Rh2 C29 C30 -152.1(3) . . . . ?
N2 Rh2 C29 C30 91.15(13) . . . . ?
C34 Rh2 C29 C30 -113.63(14) . . . . ?
C33 Rh2 C29 C30 -76.13(14) . . . . ?
O2 Rh2 C29 C36 -32.9(4) . . . . ?
N2 Rh2 C29 C36 -149.70(15) . . . . ?
C30 Rh2 C29 C36 119.1(2) . . . . ?
C34 Rh2 C29 C36 5.52(16) . . . . ?
C33 Rh2 C29 C36 43.02(16) . . . . ?
C36 C29 C30 C31 0.8(3) . . . . ?
Rh2 C29 C30 C31 105.3(2) . . . . ?
C36 C29 C30 Rh2 -104.51(19) . . . . ?
O2 Rh2 C30 C29 168.35(13) . . . . ?
N2 Rh2 C30 C29 -92.62(13) . . . . ?
C34 Rh2 C30 C29 66.77(14) . . . . ?
C33 Rh2 C30 C29 101.12(14) . . . . ?
O2 Rh2 C30 C31 48.5(3) . . . . ?
N2 Rh2 C30 C31 147.56(16) . . . . ?
C29 Rh2 C30 C31 -119.8(2) . . . . ?
C34 Rh2 C30 C31 -53.06(18) . . . . ?
C33 Rh2 C30 C31 -18.70(17) . . . . ?
C29 C30 C31 C32 -51.9(3) . . . . ?
Rh2 C30 C31 C32 30.3(2) . . . . ?
C30 C31 C32 C33 -26.6(3) . . . . ?
C31 C32 C33 C34 92.3(3) . . . . ?
C31 C32 C33 Rh2 11.0(3) . . . . ?
O2 Rh2 C33 C34 90.80(13) . . . . ?
N2 Rh2 C33 C34 167.1(3) . . . . ?
C30 Rh2 C33 C34 -115.47(14) . . . . ?
C29 Rh2 C33 C34 -77.62(14) . . . . ?
O2 Rh2 C33 C32 -149.69(17) . . . . ?
N2 Rh2 C33 C32 -73.4(4) . . . . ?
C30 Rh2 C33 C32 4.04(17) . . . . ?
C29 Rh2 C33 C32 41.89(18) . . . . ?
C34 Rh2 C33 C32 119.5(2) . . . . ?
C32 C33 C34 C35 -4.9(3) . . . . ?
Rh2 C33 C34 C35 101.0(2) . . . . ?
C32 C33 C34 Rh2 -105.9(2) . . . . ?
O2 Rh2 C34 C33 -87.39(13) . . . . ?
N2 Rh2 C34 C33 -172.55(15) . . . . ?
C30 Rh2 C34 C33 64.59(14) . . . . ?
C29 Rh2 C34 C33 100.00(14) . . . . ?
O2 Rh2 C34 C35 150.29(17) . . . . ?
N2 Rh2 C34 C35 65.1(3) . . . . ?
C30 Rh2 C34 C35 -57.73(17) . . . . ?
C29 Rh2 C34 C35 -22.32(16) . . . . ?
C33 Rh2 C34 C35 -122.3(2) . . . . ?
C33 C34 C35 C36 -45.1(3) . . . . ?
Rh2 C34 C35 C36 35.9(2) . . . . ?
C30 C29 C36 C35 92.7(3) . . . . ?
Rh2 C29 C36 C35 12.5(2) . . . . ?
C34 C35 C36 C29 -32.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.096

#===END

data_en6d
_database_code_depnum_ccdc_archive 'CCDC 708789'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(\h^4^-cycloocta-1,5-diene)((S)-N-phenylglycinato-\kN,O)rhodium(I)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 N O2 Rh'
_chemical_formula_sum            'C16 H20 N O2 Rh'
_chemical_formula_weight         361.24
_chemical_absolute_configuration ad

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'
O O 0.0106 0.0060 '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           tetragonal
_symmetry_space_group_name_H-M   P4(1)
_space_group_name_Hall           'P 4w'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   9.5338(6)
_cell_length_b                   9.5338(6)
_cell_length_c                   16.209(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1473.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    3320
_cell_measurement_theta_min      2.4785
_cell_measurement_theta_max      34.8135

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7335
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(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  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4821
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.98
_reflns_number_total             2352
_reflns_number_gt                2258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2006)'
_computing_publication_material  ?

_publ_section_references         
;
Bruker (2006). <i>APEX2</i> (Version 2.1-0) and <i>SAINT</i>.
Bruker Analytical X-ray Systems, Madison, Wisconsin, USA.

Crystal Impact (2006). <i>DIAMOND</i>. Version 3.1e. Crystal Impact GbR, Bonn,
Germany.

Sheldrick, G. M. (1996). <i>SADABS</i>. University of G\"ottingen, Germany.

Sheldrick, G. M. (1997). <i>SHELXS97</i> and <i>SHELXL97</i>. University of
G\"ottingen, Germany.
;

_publ_section_exptl_refinement   
;
Hydrogen atoms for aromatic CH, aliphatic CH, CH~2~ and methyl groups
were positioned geometrically (C---H = 0.94 \%A for
aromatic CH, C---H = 0.99 \%A for aliphatic CH, C---H = 0.98 \%A for CH~2~,
C---H = 0.97 \%A for CH~3~) and refined using a
riding model (AFIX 43 for aromatic CH, AFIX 13 for aliphatic CH,
AFIX 23 for CH~2~, AFIX 33 or 137 for CH~3~),
with U~iso~(H) = 1.2U~eq~(CH) and U~iso~(H) = 1.5U~eq~(CH~3~).

The hydrogen atom on nitrogen (-NH-Ph) was found and freely
refined with Ueq(H) = 1.2 Ueq(N).

Structure refinement has also been attempted in the enantiomorphic
space group P4(3) to give a Flack parameter of 1 and the message:
"Absolute structure probably wrong, invert and repeat refinement".
;

_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^)+(0.0000P)^2^+10.3862P] 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_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(10)
_refine_ls_number_reflns         2352
_refine_ls_number_parameters     184
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_restrained_S_all      1.384
_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
Rh Rh 0.77741(8) 0.97635(8) 0.08251(8) 0.0263(2) Uani 1 1 d . . .
O1 O 0.9357(8) 1.1155(8) 0.0565(4) 0.0332(18) Uani 1 1 d . . .
O2 O 1.0213(7) 1.3233(8) 0.0887(5) 0.0342(16) Uani 1 1 d . . .
N N 0.7330(9) 1.1315(9) 0.1752(5) 0.0229(17) Uani 1 1 d . . .
H H 0.705(12) 1.098(12) 0.225(7) 0.028 Uiso 1 1 d . . .
C1 C 0.9443(11) 1.2211(13) 0.1035(6) 0.031(2) Uani 1 1 d . . .
C2 C 0.8623(11) 1.2178(11) 0.1821(6) 0.025(2) Uani 1 1 d . . .
H2A H 0.9215 1.1798 0.2262 0.030 Uiso 1 1 calc R . .
H2B H 0.8365 1.3139 0.1974 0.030 Uiso 1 1 calc R . .
C3 C 0.6107(10) 1.2072(11) 0.1525(6) 0.021(2) Uani 1 1 d . . .
C4 C 0.4808(13) 1.1676(13) 0.1872(7) 0.034(3) Uani 1 1 d . . .
H4A H 0.4778 1.0964 0.2273 0.041 Uiso 1 1 calc R . .
C5 C 0.3593(12) 1.2315(12) 0.1630(7) 0.036(3) Uani 1 1 d . . .
H5A H 0.2734 1.2037 0.1863 0.043 Uiso 1 1 calc R . .
C6 C 0.3621(11) 1.3364(10) 0.1048(6) 0.027(2) Uani 1 1 d . . .
H6A H 0.2784 1.3802 0.0882 0.032 Uiso 1 1 calc R . .
C7 C 0.4887(12) 1.3767(13) 0.0708(7) 0.038(3) Uani 1 1 d . . .
H7A H 0.4911 1.4494 0.0316 0.046 Uiso 1 1 calc R . .
C8 C 0.6087(12) 1.3129(10) 0.0934(7) 0.033(2) Uani 1 1 d . . .
H8A H 0.6934 1.3405 0.0685 0.040 Uiso 1 1 calc R . .
C9 C 0.7935(13) 0.8886(11) -0.0367(6) 0.037(3) Uani 1 1 d D . .
H9A H 0.8535 0.9426 -0.0751 0.045 Uiso 1 1 calc R . .
C10 C 0.8678(13) 0.8044(13) 0.0190(6) 0.038(3) Uani 1 1 d D . .
H10A H 0.9710 0.8100 0.0131 0.046 Uiso 1 1 calc R . .
C11 C 0.8158(14) 0.6662(13) 0.0499(7) 0.040(3) Uani 1 1 d . . .
H11A H 0.8951 0.6014 0.0551 0.048 Uiso 1 1 calc R . .
H11B H 0.7502 0.6266 0.0096 0.048 Uiso 1 1 calc R . .
C12 C 0.7427(14) 0.6790(13) 0.1328(7) 0.040(3) Uani 1 1 d . . .
H12A H 0.8123 0.6711 0.1770 0.048 Uiso 1 1 calc R . .
H12B H 0.6756 0.6018 0.1390 0.048 Uiso 1 1 calc R . .
C13 C 0.6656(12) 0.8182(13) 0.1410(7) 0.036(3) Uani 1 1 d . . .
H13A H 0.6344 0.8411 0.1977 0.043 Uiso 1 1 calc R . .
C14 C 0.5832(12) 0.8748(12) 0.0790(10) 0.040(3) Uani 1 1 d . . .
H14A H 0.5055 0.9335 0.1003 0.048 Uiso 1 1 calc R . .
C15 C 0.5510(15) 0.8089(14) -0.0037(9) 0.046(4) Uani 1 1 d . . .
H15A H 0.4569 0.8377 -0.0212 0.056 Uiso 1 1 calc R . .
H15B H 0.5509 0.7066 0.0022 0.056 Uiso 1 1 calc R . .
C16 C 0.6567(17) 0.8504(14) -0.0703(8) 0.052(4) Uani 1 1 d . . .
H16A H 0.6684 0.7718 -0.1087 0.062 Uiso 1 1 calc R . .
H16B H 0.6193 0.9300 -0.1016 0.062 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
Rh 0.0293(4) 0.0265(4) 0.0230(3) -0.0020(3) 0.0002(4) -0.0008(3)
O1 0.040(5) 0.032(4) 0.028(4) -0.006(3) 0.011(3) -0.002(3)
O2 0.024(4) 0.045(4) 0.034(4) 0.000(4) 0.010(4) -0.012(3)
N 0.026(5) 0.022(5) 0.021(4) 0.008(3) 0.003(3) 0.001(3)
C1 0.023(6) 0.047(7) 0.022(5) -0.001(4) 0.001(4) 0.001(5)
C2 0.026(6) 0.018(5) 0.031(5) -0.003(4) 0.004(4) -0.014(4)
C3 0.009(4) 0.025(5) 0.029(5) -0.004(4) -0.003(4) 0.002(3)
C4 0.042(7) 0.029(6) 0.032(6) 0.005(5) 0.006(5) 0.006(5)
C5 0.027(6) 0.038(7) 0.041(6) -0.006(5) 0.003(5) -0.002(5)
C6 0.024(5) 0.016(5) 0.041(6) -0.005(4) -0.002(4) 0.008(4)
C7 0.038(6) 0.044(7) 0.032(6) 0.005(5) -0.003(5) 0.009(5)
C8 0.042(6) 0.024(5) 0.034(6) 0.000(5) 0.006(5) 0.005(4)
C9 0.057(8) 0.027(6) 0.027(5) 0.002(5) -0.004(5) -0.016(5)
C10 0.040(7) 0.047(7) 0.029(5) -0.006(5) 0.006(5) 0.012(5)
C11 0.047(8) 0.028(6) 0.044(6) -0.009(5) -0.004(5) 0.007(5)
C12 0.042(7) 0.040(7) 0.038(6) 0.003(5) -0.005(5) 0.002(5)
C13 0.036(7) 0.042(7) 0.029(5) -0.005(5) 0.007(5) 0.004(5)
C14 0.036(6) 0.036(6) 0.048(6) 0.003(7) -0.017(7) -0.005(4)
C15 0.050(9) 0.026(7) 0.064(9) -0.003(6) -0.022(7) -0.010(6)
C16 0.086(11) 0.033(7) 0.037(6) -0.004(6) -0.011(7) -0.019(7)

_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
Rh O1 2.053(8) . ?
Rh C13 2.076(12) . ?
Rh C14 2.090(11) . ?
Rh C9 2.111(11) . ?
Rh C10 2.119(11) . ?
Rh N 2.151(9) . ?
O1 C1 1.265(13) . ?
O2 C1 1.243(13) . ?
N C3 1.419(13) . ?
N C2 1.487(12) . ?
N H 0.91(12) . ?
C1 C2 1.496(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C8 1.391(15) . ?
C3 C4 1.412(15) . ?
C4 C5 1.367(17) . ?
C4 H4A 0.9400 . ?
C5 C6 1.375(15) . ?
C5 H5A 0.9400 . ?
C6 C7 1.382(15) . ?
C6 H6A 0.9400 . ?
C7 C8 1.347(15) . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 C10 1.400(5) . ?
C9 C16 1.460(17) . ?
C9 H9A 0.9900 . ?
C10 C11 1.494(17) . ?
C10 H10A 0.9900 . ?
C11 C12 1.518(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.523(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.384(17) . ?
C13 H13A 0.9900 . ?
C14 C15 1.512(19) . ?
C14 H14A 0.9900 . ?
C15 C16 1.53(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?

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
O1 Rh C13 160.2(4) . . ?
O1 Rh C14 160.9(4) . . ?
C13 Rh C14 38.8(5) . . ?
O1 Rh C9 90.8(4) . . ?
C13 Rh C9 99.6(4) . . ?
C14 Rh C9 81.7(5) . . ?
O1 Rh C10 95.8(4) . . ?
C13 Rh C10 82.5(5) . . ?
C14 Rh C10 89.3(5) . . ?
C9 Rh C10 38.7(2) . . ?
O1 Rh N 81.0(3) . . ?
C13 Rh N 94.5(4) . . ?
C14 Rh N 99.4(5) . . ?
C9 Rh N 157.9(3) . . ?
C10 Rh N 162.1(3) . . ?
C1 O1 Rh 116.0(7) . . ?
C3 N C2 114.8(8) . . ?
C3 N Rh 109.3(6) . . ?
C2 N Rh 105.7(6) . . ?
C3 N H 99(7) . . ?
C2 N H 112(7) . . ?
Rh N H 116(7) . . ?
O2 C1 O1 123.1(10) . . ?
O2 C1 C2 119.2(10) . . ?
O1 C1 C2 117.6(9) . . ?
N C2 C1 112.4(8) . . ?
N C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C8 C3 C4 117.1(10) . . ?
C8 C3 N 124.0(9) . . ?
C4 C3 N 118.8(9) . . ?
C5 C4 C3 120.7(11) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.3(11) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C7 119.5(10) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C8 C7 C6 120.5(11) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C3 121.8(11) . . ?
C7 C8 H8A 119.1 . . ?
C3 C8 H8A 119.1 . . ?
C10 C9 C16 123.4(11) . . ?
C10 C9 Rh 71.0(6) . . ?
C16 C9 Rh 112.1(9) . . ?
C10 C9 H9A 114.3 . . ?
C16 C9 H9A 114.3 . . ?
Rh C9 H9A 114.3 . . ?
C9 C10 C11 123.6(11) . . ?
C9 C10 Rh 70.4(6) . . ?
C11 C10 Rh 112.6(8) . . ?
C9 C10 H10A 114.2 . . ?
C11 C10 H10A 114.2 . . ?
Rh C10 H10A 114.2 . . ?
C10 C11 C12 112.2(10) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 111.7(10) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 123.4(11) . . ?
C14 C13 Rh 71.1(7) . . ?
C12 C13 Rh 110.2(8) . . ?
C14 C13 H13A 114.7 . . ?
C12 C13 H13A 114.7 . . ?
Rh C13 H13A 114.7 . . ?
C13 C14 C15 126.6(11) . . ?
C13 C14 Rh 70.0(7) . . ?
C15 C14 Rh 113.4(10) . . ?
C13 C14 H14A 113.0 . . ?
C15 C14 H14A 113.0 . . ?
Rh C14 H14A 113.0 . . ?
C14 C15 C16 112.6(10) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C9 C16 C15 112.9(10) . . ?
C9 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C9 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 Rh O1 C1 -75.6(14) . . . . ?
C14 Rh O1 C1 95.6(15) . . . . ?
C9 Rh O1 C1 162.1(8) . . . . ?
C10 Rh O1 C1 -159.5(8) . . . . ?
N Rh O1 C1 2.8(7) . . . . ?
O1 Rh N C3 107.0(7) . . . . ?
C13 Rh N C3 -92.4(7) . . . . ?
C14 Rh N C3 -53.6(7) . . . . ?
C9 Rh N C3 37.4(14) . . . . ?
C10 Rh N C3 -171.9(13) . . . . ?
O1 Rh N C2 -17.0(6) . . . . ?
C13 Rh N C2 143.6(7) . . . . ?
C14 Rh N C2 -177.6(7) . . . . ?
C9 Rh N C2 -86.6(12) . . . . ?
C10 Rh N C2 64.1(16) . . . . ?
Rh O1 C1 O2 -169.6(8) . . . . ?
Rh O1 C1 C2 13.3(12) . . . . ?
C3 N C2 C1 -92.6(11) . . . . ?
Rh N C2 C1 27.9(10) . . . . ?
O2 C1 C2 N 153.7(9) . . . . ?
O1 C1 C2 N -29.2(14) . . . . ?
C2 N C3 C8 40.6(13) . . . . ?
Rh N C3 C8 -77.8(11) . . . . ?
C2 N C3 C4 -144.1(10) . . . . ?
Rh N C3 C4 97.5(9) . . . . ?
C8 C3 C4 C5 -0.1(16) . . . . ?
N C3 C4 C5 -175.7(10) . . . . ?
C3 C4 C5 C6 -0.4(17) . . . . ?
C4 C5 C6 C7 0.0(16) . . . . ?
C5 C6 C7 C8 1.0(17) . . . . ?
C6 C7 C8 C3 -1.5(18) . . . . ?
C4 C3 C8 C7 1.1(16) . . . . ?
N C3 C8 C7 176.4(11) . . . . ?
O1 Rh C9 C10 98.2(7) . . . . ?
C13 Rh C9 C10 -64.8(8) . . . . ?
C14 Rh C9 C10 -99.4(8) . . . . ?
N Rh C9 C10 166.1(10) . . . . ?
O1 Rh C9 C16 -142.5(8) . . . . ?
C13 Rh C9 C16 54.4(9) . . . . ?
C14 Rh C9 C16 19.8(8) . . . . ?
C10 Rh C9 C16 119.2(11) . . . . ?
N Rh C9 C16 -74.7(14) . . . . ?
C16 C9 C10 C11 0.3(18) . . . . ?
Rh C9 C10 C11 104.7(11) . . . . ?
C16 C9 C10 Rh -104.4(12) . . . . ?
O1 Rh C10 C9 -84.1(7) . . . . ?
C13 Rh C10 C9 115.8(8) . . . . ?
C14 Rh C10 C9 77.5(8) . . . . ?
N Rh C10 C9 -162.8(11) . . . . ?
O1 Rh C10 C11 156.7(8) . . . . ?
C13 Rh C10 C11 -3.4(8) . . . . ?
C14 Rh C10 C11 -41.7(8) . . . . ?
C9 Rh C10 C11 -119.2(12) . . . . ?
N Rh C10 C11 78.0(17) . . . . ?
C9 C10 C11 C12 -96.2(13) . . . . ?
Rh C10 C11 C12 -15.4(12) . . . . ?
C10 C11 C12 C13 33.4(14) . . . . ?
C11 C12 C13 C14 44.5(17) . . . . ?
C11 C12 C13 Rh -35.7(12) . . . . ?
O1 Rh C13 C14 175.4(10) . . . . ?
C9 Rh C13 C14 -63.6(8) . . . . ?
C10 Rh C13 C14 -98.4(8) . . . . ?
N Rh C13 C14 99.3(8) . . . . ?
O1 Rh C13 C12 -65.0(15) . . . . ?
C14 Rh C13 C12 119.6(12) . . . . ?
C9 Rh C13 C12 55.9(9) . . . . ?
C10 Rh C13 C12 21.2(8) . . . . ?
N Rh C13 C12 -141.1(8) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
Rh C13 C14 C15 104.8(14) . . . . ?
C12 C13 C14 Rh -102.2(11) . . . . ?
O1 Rh C14 C13 -175.3(11) . . . . ?
C9 Rh C14 C13 116.8(7) . . . . ?
C10 Rh C14 C13 78.7(7) . . . . ?
N Rh C14 C13 -85.6(7) . . . . ?
O1 Rh C14 C15 62.4(17) . . . . ?
C13 Rh C14 C15 -122.3(12) . . . . ?
C9 Rh C14 C15 -5.6(9) . . . . ?
C10 Rh C14 C15 -43.6(9) . . . . ?
N Rh C14 C15 152.1(8) . . . . ?
C13 C14 C15 C16 -90.8(16) . . . . ?
Rh C14 C15 C16 -8.9(14) . . . . ?
C10 C9 C16 C15 51.0(17) . . . . ?
Rh C9 C16 C15 -30.2(13) . . . . ?
C14 C15 C16 C9 25.7(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H O2 0.91(12) 2.00(12) 2.901(11) 170(10) 3_755
N H O1 0.91(12) 2.66(11) 3.178(11) 117(9) 3_755

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.938
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.182

#===END

data_mh-rhm
_database_code_depnum_ccdc_archive 'CCDC 708790'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(\h^4^-cycloocta-1,5-diene)(rac-N-phenylglycinato-\kN,O)rhodium(I)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 N O2 Rh'
_chemical_formula_sum            'C16 H20 N O2 Rh'
_chemical_formula_weight         361.24

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'
O O 0.0106 0.0060 '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           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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'

_cell_length_a                   8.17300(10)
_cell_length_b                   10.8373(2)
_cell_length_c                   17.9416(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.5890(10)
_cell_angle_gamma                90.00
_cell_volume                     1445.04(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      37.2

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_T_max  0.9155
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(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  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25789
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         26.20
_reflns_number_total             2900
_reflns_number_gt                2688
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2006)'
_computing_publication_material  ?

_publ_section_references         
;
Bruker (2006). <i>APEX2</i> (Version 2.1-0) and <i>SAINT</i>.
Bruker Analytical X-ray Systems, Madison, Wisconsin, USA.

Crystal Impact (2006). <i>DIAMOND</i>. Version 3.1e. Crystal Impact GbR, Bonn,
Germany.

Sheldrick, G. M. (1996). <i>SADABS</i>. University of G\"ottingen, Germany.

Sheldrick, G. M. (1997). <i>SHELXS97</i> and <i>SHELXL97</i>. University of
G\"ottingen, Germany.
;

_publ_section_exptl_refinement   
;
Hydrogen atoms for aromatic CH, aliphatic CH, CH~2~ and methyl groups
were positioned geometrically (C---H = 0.94 \%A for
aromatic CH, C---H = 0.99 \%A for aliphatic CH, C---H = 0.98 \%A for CH~2~,
C---H = 0.97 \%A for CH~3~) and refined using a
riding model (AFIX 43 for aromatic CH, AFIX 13 for aliphatic CH,
AFIX 23 for CH~2~, AFIX 33 or 137 for CH~3~),
with U~iso~(H) = 1.2U~eq~(CH) and U~iso~(H) = 1.5U~eq~(CH~3~).
Hydrogen atom on the nitrogen atom was found and refined with
U~iso~(H) = 1.2U~eq~(N).
;

_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^)+(0.0228P)^2^+0.9439P] 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_extinction_coef       ?
_refine_ls_number_reflns         2900
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0485
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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
Rh Rh 0.098710(19) 0.306361(12) 0.411613(8) 0.02546(6) Uani 1 1 d . . .
O1 O 0.04943(18) 0.44569(11) 0.32558(8) 0.0335(3) Uani 1 1 d . . .
O2 O -0.0517(2) 0.47747(13) 0.19140(9) 0.0411(3) Uani 1 1 d . . .
N N -0.0950(2) 0.21376(13) 0.30618(9) 0.0227(3) Uani 1 1 d . . .
H H -0.064(3) 0.142(2) 0.3049(13) 0.027 Uiso 1 1 d . . .
C1 C -0.0285(2) 0.41174(16) 0.25069(11) 0.0267(4) Uani 1 1 d . . .
C2 C -0.0937(3) 0.27867(17) 0.23367(11) 0.0269(4) Uani 1 1 d . . .
H2A H -0.2159 0.2780 0.1899 0.032 Uiso 1 1 calc R . .
H2B H -0.0160 0.2333 0.2138 0.032 Uiso 1 1 calc R . .
C3 C -0.2675(2) 0.21331(16) 0.31010(11) 0.0247(3) Uani 1 1 d . . .
C4 C -0.3331(3) 0.10431(18) 0.32792(12) 0.0332(4) Uani 1 1 d . . .
H4A H -0.2663 0.0310 0.3363 0.040 Uiso 1 1 calc R . .
C5 C -0.4972(3) 0.1038(2) 0.33336(14) 0.0436(5) Uani 1 1 d . . .
H5A H -0.5418 0.0299 0.3452 0.052 Uiso 1 1 calc R . .
C6 C -0.5952(3) 0.2107(2) 0.32159(15) 0.0493(6) Uani 1 1 d . . .
H6A H -0.7063 0.2099 0.3256 0.059 Uiso 1 1 calc R . .
C7 C -0.5307(3) 0.3190(2) 0.30387(16) 0.0475(6) Uani 1 1 d . . .
H7A H -0.5981 0.3920 0.2957 0.057 Uiso 1 1 calc R . .
C8 C -0.3671(3) 0.32084(18) 0.29800(13) 0.0346(4) Uani 1 1 d . . .
H8A H -0.3236 0.3949 0.2858 0.042 Uiso 1 1 calc R . .
C9 C 0.2152(4) 0.4232(2) 0.51555(13) 0.0523(7) Uani 1 1 d . . .
H9A H 0.1741 0.5100 0.5050 0.063 Uiso 1 1 d R . .
C10 C 0.3420(3) 0.3928(2) 0.48620(14) 0.0495(6) Uani 1 1 d . . .
H10A H 0.3750 0.4619 0.4591 0.059 Uiso 1 1 d R . .
C11 C 0.4906(3) 0.3003(2) 0.52559(17) 0.0563(7) Uani 1 1 d . . .
H11A H 0.5793 0.3344 0.5772 0.068 Uiso 1 1 calc R . .
H11B H 0.5514 0.2858 0.4894 0.068 Uiso 1 1 calc R . .
C12 C 0.4214(3) 0.1772(2) 0.54292(14) 0.0437(5) Uani 1 1 d . . .
H12A H 0.4982 0.1104 0.5390 0.052 Uiso 1 1 calc R . .
H12B H 0.4299 0.1780 0.5990 0.052 Uiso 1 1 calc R . .
C13 C 0.2278(3) 0.15168(17) 0.48377(11) 0.0336(4) Uani 1 1 d . . .
H13A H 0.2112 0.0744 0.4520 0.040 Uiso 1 1 d R . .
C14 C 0.0800(3) 0.18415(18) 0.49883(12) 0.0362(4) Uani 1 1 d . . .
H14A H -0.0219 0.1256 0.4767 0.043 Uiso 1 1 d R . .
C15 C 0.0882(4) 0.2550(3) 0.57307(14) 0.0535(6) Uani 1 1 d . . .
H15A H 0.1319 0.1998 0.6207 0.064 Uiso 1 1 calc R . .
H15B H -0.0335 0.2814 0.5636 0.064 Uiso 1 1 calc R . .
C16 C 0.2102(4) 0.3679(2) 0.59234(14) 0.0607(7) Uani 1 1 d . . .
H16A H 0.1670 0.4302 0.6194 0.073 Uiso 1 1 calc R . .
H16B H 0.3324 0.3444 0.6303 0.073 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
Rh 0.02766(9) 0.02107(8) 0.02166(9) 0.00004(5) 0.00433(6) -0.00148(5)
O1 0.0369(7) 0.0232(6) 0.0305(7) 0.0023(5) 0.0043(6) -0.0050(5)
O2 0.0517(9) 0.0345(7) 0.0345(8) 0.0098(6) 0.0154(7) -0.0070(6)
N 0.0258(8) 0.0190(7) 0.0241(7) 0.0000(6) 0.0112(6) -0.0008(6)
C1 0.0220(8) 0.0263(8) 0.0317(9) 0.0045(7) 0.0111(7) 0.0001(7)
C2 0.0288(9) 0.0301(9) 0.0228(9) 0.0001(7) 0.0117(7) -0.0026(7)
C3 0.0243(9) 0.0277(8) 0.0214(8) -0.0010(7) 0.0089(7) -0.0029(7)
C4 0.0341(10) 0.0290(9) 0.0377(10) 0.0027(8) 0.0161(9) -0.0028(8)
C5 0.0397(12) 0.0493(12) 0.0449(12) 0.0083(10) 0.0208(10) -0.0121(10)
C6 0.0305(11) 0.0741(16) 0.0501(14) 0.0131(12) 0.0237(11) 0.0038(10)
C7 0.0404(12) 0.0531(13) 0.0549(14) 0.0126(11) 0.0257(11) 0.0181(10)
C8 0.0354(11) 0.0309(9) 0.0398(11) 0.0054(8) 0.0177(9) 0.0026(8)
C9 0.0674(16) 0.0263(10) 0.0338(11) -0.0082(9) -0.0082(11) 0.0026(10)
C10 0.0424(13) 0.0344(11) 0.0419(12) 0.0045(9) -0.0122(10) -0.0139(9)
C11 0.0360(13) 0.0562(15) 0.0509(15) 0.0116(11) -0.0075(11) -0.0052(10)
C12 0.0420(12) 0.0400(11) 0.0379(12) 0.0081(9) 0.0055(10) 0.0097(9)
C13 0.0462(12) 0.0227(8) 0.0265(9) 0.0034(7) 0.0097(9) 0.0036(8)
C14 0.0451(12) 0.0350(10) 0.0260(10) 0.0057(8) 0.0123(9) -0.0021(8)
C15 0.0699(17) 0.0627(15) 0.0308(11) 0.0069(11) 0.0239(11) 0.0204(13)
C16 0.0831(19) 0.0504(14) 0.0303(11) -0.0105(10) 0.0055(12) 0.0224(13)

_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
Rh O1 2.0754(13) . ?
Rh C10 2.099(2) . ?
Rh C14 2.1037(19) . ?
Rh C13 2.1126(18) . ?
Rh C9 2.124(2) . ?
Rh N 2.1446(15) . ?
O1 C1 1.278(2) . ?
O2 C1 1.228(2) . ?
N C3 1.441(2) . ?
N C2 1.483(2) . ?
N H 0.82(2) . ?
C1 C2 1.524(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C8 1.386(3) . ?
C3 C4 1.388(2) . ?
C4 C5 1.385(3) . ?
C4 H4A 0.9400 . ?
C5 C6 1.373(3) . ?
C5 H5A 0.9400 . ?
C6 C7 1.377(3) . ?
C6 H6A 0.9400 . ?
C7 C8 1.384(3) . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 C10 1.383(4) . ?
C9 C16 1.519(4) . ?
C9 H9A 0.9898 . ?
C10 C11 1.505(3) . ?
C10 H10A 0.9901 . ?
C11 C12 1.530(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.519(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.389(3) . ?
C13 H13A 0.9898 . ?
C14 C15 1.514(3) . ?
C14 H14A 0.9892 . ?
C15 C16 1.525(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?

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
O1 Rh C10 89.35(7) . . ?
O1 Rh C14 163.65(7) . . ?
C10 Rh C14 98.60(9) . . ?
O1 Rh C13 157.81(7) . . ?
C10 Rh C13 82.19(8) . . ?
C14 Rh C13 38.47(8) . . ?
O1 Rh C9 95.53(7) . . ?
C10 Rh C9 38.24(11) . . ?
C14 Rh C9 82.37(9) . . ?
C13 Rh C9 90.46(8) . . ?
O1 Rh N 80.84(5) . . ?
C10 Rh N 157.93(9) . . ?
C14 Rh N 96.09(7) . . ?
C13 Rh N 99.58(7) . . ?
C9 Rh N 161.85(9) . . ?
C1 O1 Rh 115.46(11) . . ?
C3 N C2 114.11(14) . . ?
C3 N Rh 109.68(11) . . ?
C2 N Rh 106.25(10) . . ?
C3 N H 108.5(15) . . ?
C2 N H 108.1(14) . . ?
Rh N H 110.1(15) . . ?
O2 C1 O1 124.99(17) . . ?
O2 C1 C2 117.42(17) . . ?
O1 C1 C2 117.57(15) . . ?
N C2 C1 113.75(15) . . ?
N C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C8 C3 C4 119.58(18) . . ?
C8 C3 N 120.83(16) . . ?
C4 C3 N 119.58(16) . . ?
C5 C4 C3 119.83(19) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C7 C8 C3 119.91(19) . . ?
C7 C8 H8A 120.0 . . ?
C3 C8 H8A 120.0 . . ?
C10 C9 C16 123.9(2) . . ?
C10 C9 Rh 69.92(12) . . ?
C16 C9 Rh 112.92(16) . . ?
C10 C9 H9A 113.7 . . ?
C16 C9 H9A 114.4 . . ?
Rh C9 H9A 114.0 . . ?
C9 C10 C11 124.5(2) . . ?
C9 C10 Rh 71.84(13) . . ?
C11 C10 Rh 111.56(15) . . ?
C9 C10 H10A 114.0 . . ?
C11 C10 H10A 113.8 . . ?
Rh C10 H10A 113.8 . . ?
C10 C11 C12 112.4(2) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 112.48(17) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 123.74(19) . . ?
C14 C13 Rh 70.42(11) . . ?
C12 C13 Rh 113.14(13) . . ?
C14 C13 H13A 113.8 . . ?
C12 C13 H13A 114.2 . . ?
Rh C13 H13A 113.9 . . ?
C13 C14 C15 125.1(2) . . ?
C13 C14 Rh 71.11(11) . . ?
C15 C14 Rh 110.17(15) . . ?
C13 C14 H14A 114.5 . . ?
C15 C14 H14A 113.6 . . ?
Rh C14 H14A 114.5 . . ?
C14 C15 C16 113.1(2) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C9 C16 C15 111.91(19) . . ?
C9 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C9 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Rh O1 C1 143.84(15) . . . . ?
C14 Rh O1 C1 -96.6(3) . . . . ?
C13 Rh O1 C1 76.6(2) . . . . ?
C9 Rh O1 C1 -178.37(15) . . . . ?
N Rh O1 C1 -16.31(13) . . . . ?
O1 Rh N C3 -102.51(11) . . . . ?
C10 Rh N C3 -167.17(18) . . . . ?
C14 Rh N C3 61.29(12) . . . . ?
C13 Rh N C3 99.98(12) . . . . ?
C9 Rh N C3 -22.8(3) . . . . ?
O1 Rh N C2 21.29(11) . . . . ?
C10 Rh N C2 -43.4(2) . . . . ?
C14 Rh N C2 -174.92(12) . . . . ?
C13 Rh N C2 -136.23(12) . . . . ?
C9 Rh N C2 101.0(3) . . . . ?
Rh O1 C1 O2 -171.87(15) . . . . ?
Rh O1 C1 C2 6.6(2) . . . . ?
C3 N C2 C1 96.64(18) . . . . ?
Rh N C2 C1 -24.34(17) . . . . ?
O2 C1 C2 N -168.16(16) . . . . ?
O1 C1 C2 N 13.3(2) . . . . ?
C2 N C3 C8 -47.7(2) . . . . ?
Rh N C3 C8 71.39(19) . . . . ?
C2 N C3 C4 133.70(17) . . . . ?
Rh N C3 C4 -107.24(16) . . . . ?
C8 C3 C4 C5 0.1(3) . . . . ?
N C3 C4 C5 178.73(18) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C3 -0.1(4) . . . . ?
C4 C3 C8 C7 0.1(3) . . . . ?
N C3 C8 C7 -178.53(19) . . . . ?
O1 Rh C9 C10 -81.88(13) . . . . ?
C14 Rh C9 C10 114.44(14) . . . . ?
C13 Rh C9 C10 76.72(14) . . . . ?
N Rh C9 C10 -159.3(2) . . . . ?
O1 Rh C9 C16 158.72(18) . . . . ?
C10 Rh C9 C16 -119.4(2) . . . . ?
C14 Rh C9 C16 -4.96(19) . . . . ?
C13 Rh C9 C16 -42.7(2) . . . . ?
N Rh C9 C16 81.3(3) . . . . ?
C16 C9 C10 C11 0.6(3) . . . . ?
Rh C9 C10 C11 -104.1(2) . . . . ?
C16 C9 C10 Rh 104.7(2) . . . . ?
O1 Rh C10 C9 99.79(13) . . . . ?
C14 Rh C10 C9 -65.87(14) . . . . ?
C13 Rh C10 C9 -100.78(14) . . . . ?
N Rh C10 C9 162.96(16) . . . . ?
O1 Rh C10 C11 -139.5(2) . . . . ?
C14 Rh C10 C11 54.9(2) . . . . ?
C13 Rh C10 C11 20.0(2) . . . . ?
C9 Rh C10 C11 120.7(3) . . . . ?
N Rh C10 C11 -76.3(3) . . . . ?
C9 C10 C11 C12 50.6(3) . . . . ?
Rh C10 C11 C12 -31.7(3) . . . . ?
C10 C11 C12 C13 27.9(3) . . . . ?
C11 C12 C13 C14 -92.4(3) . . . . ?
C11 C12 C13 Rh -11.1(3) . . . . ?
O1 Rh C13 C14 -176.95(14) . . . . ?
C10 Rh C13 C14 114.53(14) . . . . ?
C9 Rh C13 C14 77.08(14) . . . . ?
N Rh C13 C14 -87.73(12) . . . . ?
O1 Rh C13 C12 63.8(2) . . . . ?
C10 Rh C13 C12 -4.75(17) . . . . ?
C14 Rh C13 C12 -119.3(2) . . . . ?
C9 Rh C13 C12 -42.19(17) . . . . ?
N Rh C13 C12 152.99(15) . . . . ?
C12 C13 C14 C15 3.5(3) . . . . ?
Rh C13 C14 C15 -101.8(2) . . . . ?
C12 C13 C14 Rh 105.31(18) . . . . ?
O1 Rh C14 C13 175.91(19) . . . . ?
C10 Rh C14 C13 -65.72(14) . . . . ?
C9 Rh C14 C13 -100.46(14) . . . . ?
N Rh C14 C13 97.75(12) . . . . ?
O1 Rh C14 C15 -62.6(3) . . . . ?
C10 Rh C14 C15 55.76(18) . . . . ?
C13 Rh C14 C15 121.5(2) . . . . ?
C9 Rh C14 C15 21.02(17) . . . . ?
N Rh C14 C15 -140.77(16) . . . . ?
C13 C14 C15 C16 46.5(3) . . . . ?
Rh C14 C15 C16 -34.1(2) . . . . ?
C10 C9 C16 C15 -92.7(3) . . . . ?
Rh C9 C16 C15 -12.2(3) . . . . ?
C14 C15 C16 C9 30.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N H O2 0.82(2) 2.01(2) 2.820(2) 171(2) 2_545

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.20
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.056

#===END

data_en25m
_database_code_depnum_ccdc_archive 'CCDC 708791'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(\h^4^-cycloocta-1,5-diene){(R)-N-(4-methoxphenyl)ethyl-2-oxo-1-
naphthaldiminato-K^2^N,O}rhodium(I)

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 N O2 Rh'
_chemical_formula_sum            'C28 H30 N O2 Rh'
_chemical_formula_weight         515.44
_chemical_absolute_configuration rmad

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'
O O 0.0106 0.0060 '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           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.1961(2)
_cell_length_b                   11.0473(3)
_cell_length_c                   22.9704(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2333.61(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.2145
_cell_measurement_theta_max      37.4635

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(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  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61679
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         28.40
_reflns_number_total             5854
_reflns_number_gt                5778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2006)'
_computing_publication_material  ?

_publ_section_references         
;
Bruker (2006). <i>APEX2</i> (Version 2.1-0) and <i>SAINT</i>.
Bruker Analytical X-ray Systems, Madison, Wisconsin, USA.

Crystal Impact (2006). <i>DIAMOND</i>. Version3.1e. Crystal Impact GbR, Bonn,
Germany.

Sheldrick, G. M. (1996). <i>SADABS</i>. University of G\"ottingen, Germany.

Sheldrick, G. M. (1997). <i>SHELXS97</i> and <i>SHELXL97</i>. University of
G\"ottingen, Germany.
;

_publ_section_exptl_refinement   
;
Hydrogen atoms for aromatic CH, aliphatic CH, CH~2~ and methyl groups
were positioned geometrically (C---H = 0.94 \%A for
aromatic CH, C---H = 0.99 \%A for aliphatic CH, C---H = 0.98 \%A for CH~2~,
C---H = 0.97 \%A for CH~3~) and refined using a
riding model (AFIX 43 for aromatic CH, AFIX 13 for aliphatic CH,
AFIX 23 for CH~2~, AFIX 33 or rotating group refinement 137 for CH~3~),
with U~iso~(H) = 1.2U~eq~ (CH) and U~iso~ (H) = 1.5U~eq~(CH~3~).
;

_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^)+(0.0265P)^2^+0.5149P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(14)
_refine_ls_number_reflns         5854
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0449
_refine_ls_wR_factor_gt          0.0442
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_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
Rh Rh 0.565920(11) 0.807970(10) 0.348065(4) 0.02241(3) Uani 1 1 d . . .
O1 O 0.73656(11) 0.92413(11) 0.34692(5) 0.0307(2) Uani 1 1 d . . .
O2 O 0.34120(17) 0.85637(14) 0.00495(6) 0.0475(3) Uani 1 1 d . . .
N N 0.59285(13) 0.78111(11) 0.25960(5) 0.0235(2) Uani 1 1 d . . .
C1 C 0.80265(16) 0.97148(14) 0.30295(7) 0.0265(3) Uani 1 1 d . . .
C2 C 0.89912(18) 1.07096(17) 0.31542(8) 0.0369(4) Uani 1 1 d . . .
H2A H 0.9090 1.0979 0.3540 0.044 Uiso 1 1 calc R . .
C3 C 0.97546(19) 1.12633(17) 0.27298(9) 0.0407(4) Uani 1 1 d . . .
H3A H 1.0361 1.1918 0.2827 0.049 Uiso 1 1 calc R . .
C4 C 0.96695(17) 1.08855(16) 0.21394(8) 0.0339(3) Uani 1 1 d . . .
C5 C 0.87239(16) 0.99172(14) 0.19905(7) 0.0274(3) Uani 1 1 d . . .
C6 C 0.78637(15) 0.93399(13) 0.24445(6) 0.0243(3) Uani 1 1 d . . .
C7 C 0.68795(16) 0.83970(13) 0.22844(6) 0.0252(3) Uani 1 1 d . . .
H7A H 0.6925 0.8162 0.1892 0.030 Uiso 1 1 calc R . .
C8 C 0.51497(16) 0.68175(15) 0.22731(6) 0.0268(3) Uani 1 1 d . . .
H8A H 0.4246 0.6640 0.2491 0.032 Uiso 1 1 calc R . .
C9 C 0.6091(2) 0.56873(15) 0.23002(7) 0.0359(3) Uani 1 1 d . . .
H9A H 0.6326 0.5509 0.2703 0.054 Uiso 1 1 calc R . .
H9B H 0.6981 0.5822 0.2083 0.054 Uiso 1 1 calc R . .
H9C H 0.5566 0.5011 0.2132 0.054 Uiso 1 1 calc R . .
C10 C 0.47039(16) 0.72041(13) 0.16633(6) 0.0263(3) Uani 1 1 d . . .
C11 C 0.35080(17) 0.79649(16) 0.15950(7) 0.0332(3) Uani 1 1 d . . .
H11A H 0.2965 0.8187 0.1925 0.040 Uiso 1 1 calc R . .
C12 C 0.3098(2) 0.84020(17) 0.10552(8) 0.0381(4) Uani 1 1 d . . .
H12A H 0.2291 0.8919 0.1021 0.046 Uiso 1 1 calc R . .
C13 C 0.38896(18) 0.80699(17) 0.05632(7) 0.0334(3) Uani 1 1 d . . .
C14 C 0.5069(2) 0.73046(17) 0.06148(7) 0.0354(4) Uani 1 1 d . . .
H14A H 0.5603 0.7077 0.0283 0.042 Uiso 1 1 calc R . .
C15 C 0.54610(18) 0.68723(16) 0.11637(7) 0.0330(3) Uani 1 1 d . . .
H15A H 0.6257 0.6343 0.1197 0.040 Uiso 1 1 calc R . .
C16 C 0.4349(3) 0.8466(2) -0.04357(9) 0.0597(6) Uani 1 1 d . . .
H16A H 0.3899 0.8846 -0.0771 0.090 Uiso 1 1 calc R . .
H16B H 0.4529 0.7619 -0.0519 0.090 Uiso 1 1 calc R . .
H16C H 0.5263 0.8867 -0.0350 0.090 Uiso 1 1 calc R . .
C17 C 1.0495(2) 1.14730(18) 0.17019(9) 0.0436(4) Uani 1 1 d . . .
H17A H 1.1120 1.2110 0.1807 0.052 Uiso 1 1 calc R . .
C18 C 1.0402(2) 1.11346(19) 0.11325(9) 0.0462(5) Uani 1 1 d . . .
H18A H 1.0955 1.1535 0.0847 0.055 Uiso 1 1 calc R . .
C19 C 0.9475(2) 1.01856(18) 0.09782(8) 0.0420(4) Uani 1 1 d . . .
H19A H 0.9408 0.9948 0.0586 0.050 Uiso 1 1 calc R . .
C20 C 0.86546(18) 0.95907(17) 0.13943(7) 0.0343(3) Uani 1 1 d . . .
H20A H 0.8038 0.8956 0.1279 0.041 Uiso 1 1 calc R . .
C21 C 0.51490(18) 0.88339(16) 0.43170(7) 0.0296(3) Uani 1 1 d . . .
H21A H 0.5610 0.9628 0.4393 0.036 Uiso 1 1 calc R . .
C22 C 0.60808(18) 0.78528(16) 0.43853(6) 0.0307(3) Uani 1 1 d . . .
H22A H 0.7080 0.8080 0.4503 0.037 Uiso 1 1 calc R . .
C23 C 0.5627(2) 0.66018(16) 0.45833(7) 0.0373(3) Uani 1 1 d . . .
H23A H 0.5429 0.6621 0.5002 0.045 Uiso 1 1 calc R . .
H23B H 0.6433 0.6037 0.4517 0.045 Uiso 1 1 calc R . .
C24 C 0.4271(2) 0.61374(15) 0.42627(7) 0.0352(3) Uani 1 1 d . . .
H24A H 0.4289 0.5251 0.4253 0.042 Uiso 1 1 calc R . .
H24B H 0.3398 0.6390 0.4475 0.042 Uiso 1 1 calc R . .
C25 C 0.41974(18) 0.66208(14) 0.36418(6) 0.0296(3) Uani 1 1 d . . .
H25A H 0.4204 0.5985 0.3338 0.035 Uiso 1 1 calc R . .
C26 C 0.34229(16) 0.76700(14) 0.34877(8) 0.0297(3) Uani 1 1 d . . .
H26A H 0.2975 0.7636 0.3096 0.036 Uiso 1 1 calc R . .
C27 C 0.26296(18) 0.84893(18) 0.39137(8) 0.0355(4) Uani 1 1 d . . .
H27A H 0.1728 0.8091 0.4037 0.043 Uiso 1 1 calc R . .
H27B H 0.2364 0.9242 0.3715 0.043 Uiso 1 1 calc R . .
C28 C 0.35323(19) 0.87959(18) 0.44529(7) 0.0351(4) Uani 1 1 d . . .
H28A H 0.3226 0.9584 0.4605 0.042 Uiso 1 1 calc R . .
H28B H 0.3352 0.8188 0.4755 0.042 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
Rh 0.02254(5) 0.02294(5) 0.02175(5) 0.00008(4) -0.00096(4) -0.00126(4)
O1 0.0296(5) 0.0351(5) 0.0275(5) -0.0044(5) -0.0015(4) -0.0079(4)
O2 0.0529(8) 0.0559(8) 0.0338(6) 0.0083(6) -0.0065(6) 0.0076(7)
N 0.0232(6) 0.0215(6) 0.0258(5) -0.0017(4) -0.0019(4) -0.0018(4)
C1 0.0226(6) 0.0242(7) 0.0327(7) -0.0026(6) -0.0012(5) -0.0018(5)
C2 0.0336(8) 0.0359(9) 0.0411(9) -0.0079(7) -0.0034(6) -0.0108(7)
C3 0.0326(8) 0.0344(9) 0.0550(11) -0.0042(8) -0.0015(7) -0.0132(7)
C4 0.0248(7) 0.0293(8) 0.0475(9) 0.0054(7) 0.0024(6) -0.0032(6)
C5 0.0223(6) 0.0245(7) 0.0353(7) 0.0036(6) 0.0014(6) 0.0018(5)
C6 0.0208(6) 0.0219(6) 0.0300(7) -0.0003(5) 0.0004(5) -0.0001(5)
C7 0.0261(6) 0.0244(7) 0.0249(6) -0.0015(5) -0.0006(5) -0.0016(5)
C8 0.0303(6) 0.0239(7) 0.0262(6) -0.0017(6) -0.0016(5) -0.0069(6)
C9 0.0494(9) 0.0229(7) 0.0353(8) -0.0015(6) -0.0071(7) -0.0018(7)
C10 0.0282(7) 0.0241(7) 0.0267(7) -0.0028(5) -0.0025(5) -0.0051(5)
C11 0.0295(7) 0.0360(8) 0.0342(7) -0.0017(7) 0.0025(6) -0.0002(6)
C12 0.0338(8) 0.0396(9) 0.0408(9) 0.0036(7) -0.0030(7) 0.0065(7)
C13 0.0375(7) 0.0318(7) 0.0310(7) 0.0014(7) -0.0060(6) -0.0030(7)
C14 0.0444(9) 0.0355(9) 0.0262(7) -0.0056(6) -0.0010(6) 0.0032(7)
C15 0.0377(8) 0.0316(7) 0.0298(7) -0.0051(6) -0.0024(6) 0.0058(8)
C16 0.0726(14) 0.0746(15) 0.0320(8) 0.0082(9) -0.0029(11) 0.0104(13)
C17 0.0323(9) 0.0383(9) 0.0600(11) 0.0108(8) 0.0072(8) -0.0097(7)
C18 0.0374(10) 0.0456(10) 0.0555(11) 0.0152(9) 0.0150(8) -0.0023(8)
C19 0.0379(9) 0.0483(10) 0.0398(9) 0.0078(7) 0.0106(8) 0.0011(9)
C20 0.0318(7) 0.0370(8) 0.0340(8) 0.0025(6) 0.0056(6) -0.0030(7)
C21 0.0335(7) 0.0324(8) 0.0230(6) -0.0029(6) -0.0002(6) -0.0014(6)
C22 0.0307(7) 0.0376(9) 0.0237(6) 0.0015(6) -0.0051(5) -0.0028(6)
C23 0.0405(8) 0.0394(9) 0.0321(7) 0.0094(6) -0.0094(7) -0.0005(8)
C24 0.0408(8) 0.0323(8) 0.0325(7) 0.0093(6) -0.0040(7) -0.0049(7)
C25 0.0313(7) 0.0294(7) 0.0280(6) 0.0034(5) -0.0016(5) -0.0073(6)
C26 0.0259(6) 0.0339(7) 0.0294(7) 0.0040(7) -0.0012(6) -0.0068(5)
C27 0.0280(7) 0.0437(9) 0.0349(8) 0.0039(7) 0.0043(6) 0.0010(7)
C28 0.0351(8) 0.0402(9) 0.0300(8) 0.0008(7) 0.0067(6) 0.0032(7)

_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
Rh O1 2.0273(10) . ?
Rh N 2.0684(12) . ?
Rh C26 2.1058(14) . ?
Rh C22 2.1288(14) . ?
Rh C25 2.1311(15) . ?
Rh C21 2.1460(16) . ?
O1 C1 1.290(2) . ?
O2 C13 1.372(2) . ?
O2 C16 1.413(3) . ?
N C7 1.3023(19) . ?
N C8 1.5061(18) . ?
C1 C6 1.414(2) . ?
C1 C2 1.441(2) . ?
C2 C3 1.348(3) . ?
C2 H2A 0.9400 . ?
C3 C4 1.421(3) . ?
C3 H3A 0.9400 . ?
C4 C17 1.417(2) . ?
C4 C5 1.420(2) . ?
C5 C20 1.417(2) . ?
C5 C6 1.456(2) . ?
C6 C7 1.428(2) . ?
C7 H7A 0.9400 . ?
C8 C9 1.521(2) . ?
C8 C10 1.521(2) . ?
C8 H8A 0.9900 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C15 1.391(2) . ?
C10 C11 1.393(2) . ?
C11 C12 1.383(2) . ?
C11 H11A 0.9400 . ?
C12 C13 1.394(2) . ?
C12 H12A 0.9400 . ?
C13 C14 1.380(3) . ?
C14 C15 1.396(2) . ?
C14 H14A 0.9400 . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.363(3) . ?
C17 H17A 0.9400 . ?
C18 C19 1.397(3) . ?
C18 H18A 0.9400 . ?
C19 C20 1.384(2) . ?
C19 H19A 0.9400 . ?
C20 H20A 0.9400 . ?
C21 C22 1.391(2) . ?
C21 C28 1.520(2) . ?
C21 H21A 0.9900 . ?
C22 C23 1.513(2) . ?
C22 H22A 0.9900 . ?
C23 C24 1.537(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C25 1.524(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.406(2) . ?
C25 H25A 0.9900 . ?
C26 C27 1.520(2) . ?
C26 H26A 0.9900 . ?
C27 C28 1.529(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?

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
O1 Rh N 89.16(5) . . ?
O1 Rh C26 153.14(6) . . ?
N Rh C26 95.38(6) . . ?
O1 Rh C22 86.92(6) . . ?
N Rh C22 156.97(5) . . ?
C26 Rh C22 98.34(6) . . ?
O1 Rh C25 165.75(5) . . ?
N Rh C25 97.91(5) . . ?
C26 Rh C25 38.75(6) . . ?
C22 Rh C25 81.74(6) . . ?
O1 Rh C21 86.28(6) . . ?
N Rh C21 164.02(6) . . ?
C26 Rh C21 82.13(7) . . ?
C22 Rh C21 37.96(6) . . ?
C25 Rh C21 90.01(6) . . ?
C1 O1 Rh 129.18(10) . . ?
C13 O2 C16 116.92(16) . . ?
C7 N C8 114.26(12) . . ?
C7 N Rh 123.30(10) . . ?
C8 N Rh 122.11(9) . . ?
O1 C1 C6 125.14(13) . . ?
O1 C1 C2 116.35(14) . . ?
C6 C1 C2 118.52(14) . . ?
C3 C2 C1 121.52(16) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 121.88(16) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C17 C4 C5 120.13(17) . . ?
C17 C4 C3 120.87(17) . . ?
C5 C4 C3 119.00(15) . . ?
C20 C5 C4 116.87(15) . . ?
C20 C5 C6 123.78(14) . . ?
C4 C5 C6 119.33(15) . . ?
C1 C6 C7 121.70(13) . . ?
C1 C6 C5 119.66(13) . . ?
C7 C6 C5 118.64(13) . . ?
N C7 C6 130.28(13) . . ?
N C7 H7A 114.9 . . ?
C6 C7 H7A 114.9 . . ?
N C8 C9 107.90(12) . . ?
N C8 C10 112.16(12) . . ?
C9 C8 C10 114.96(13) . . ?
N C8 H8A 107.1 . . ?
C9 C8 H8A 107.1 . . ?
C10 C8 H8A 107.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.46(14) . . ?
C15 C10 C8 123.42(14) . . ?
C11 C10 C8 119.07(13) . . ?
C12 C11 C10 121.79(15) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 119.53(16) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
O2 C13 C14 124.67(15) . . ?
O2 C13 C12 115.19(16) . . ?
C14 C13 C12 120.14(15) . . ?
C13 C14 C15 119.34(15) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C10 C15 C14 121.72(16) . . ?
C10 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C4 121.44(18) . . ?
C18 C17 H17A 119.3 . . ?
C4 C17 H17A 119.3 . . ?
C17 C18 C19 119.19(17) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C20 C19 C18 120.91(18) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C5 121.46(17) . . ?
C19 C20 H20A 119.3 . . ?
C5 C20 H20A 119.3 . . ?
C22 C21 C28 123.93(16) . . ?
C22 C21 Rh 70.34(9) . . ?
C28 C21 Rh 112.76(11) . . ?
C22 C21 H21A 114.0 . . ?
C28 C21 H21A 114.0 . . ?
Rh C21 H21A 114.0 . . ?
C21 C22 C23 125.16(15) . . ?
C21 C22 Rh 71.69(9) . . ?
C23 C22 Rh 110.53(11) . . ?
C21 C22 H22A 113.9 . . ?
C23 C22 H22A 113.9 . . ?
Rh C22 H22A 113.9 . . ?
C22 C23 C24 112.61(13) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 111.56(14) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 123.15(15) . . ?
C26 C25 Rh 69.66(8) . . ?
C24 C25 Rh 113.54(11) . . ?
C26 C25 H25A 114.2 . . ?
C24 C25 H25A 114.2 . . ?
Rh C25 H25A 114.2 . . ?
C25 C26 C27 124.91(15) . . ?
C25 C26 Rh 71.60(9) . . ?
C27 C26 Rh 110.23(11) . . ?
C25 C26 H26A 114.1 . . ?
C27 C26 H26A 114.1 . . ?
Rh C26 H26A 114.1 . . ?
C26 C27 C28 113.14(14) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C21 C28 C27 111.78(13) . . ?
C21 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C21 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.056

#===END

data_enamjm
_database_code_depnum_ccdc_archive 'CCDC 708792'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
(\h^4^-cycloocta-1,5-diene){N-(o-tolyl)-2-oxo-1-naphthaldiminato
-K^2^N,O}rhodium(I)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 N O Rh'
_chemical_formula_sum            'C26 H26 N O Rh'
_chemical_formula_weight         471.39
_chemical_absolute_configuration ad

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'
O O 0.0106 0.0060 '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           Monoclinic
_symmetry_space_group_name_H-M   Cc
_symmetry_space_group_name_Hall  'C -2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.254(3)
_cell_length_b                   11.992(3)
_cell_length_c                   10.771(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.288(3)
_cell_angle_gamma                90.00
_cell_volume                     2051.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    2748
_cell_measurement_theta_min      2.687
_cell_measurement_theta_max      22.797

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(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  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7908
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.85
_reflns_number_total             3912
_reflns_number_gt                3200
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (crystal Impact, 2006)'
_computing_publication_material  ?

_publ_section_references         
;
Bruker (2006). <i>APEX2</i> (Version 2.1-0) and <i>SAINT</i>.
Bruker Analytical X-ray Systems, Madison, Wisconsin, USA.

Crystal Impact (2006). <i>DIAMOND</i>. Version3.1e. Crystal Impact GbR, Bonn,
Germany.

Sheldrick, G. M. (1996). <i>SADABS</i>. University of G\"ottingen, Germany.

Sheldrick, G. M. (1997). <i>SHELXS97</i> and <i>SHELXL97</i>. University of
G\"ottingen, Germany.
;

_publ_section_exptl_refinement   
;
Hydrogen atoms for aromatic CH, aliphatic cH, CH~2~ and methyl groups
were positionned geometrically (C---H = 0.94 \%A for
aromatic CH, C---H = 0.99 \%A for aliphatic CH, C---H = 0.98 \%A for CH~2~,
C---H = 0.97 \%A for CH~3~) and refined using a
riding model (AFIX 43 for aromatic CH, AFIX 13 for aliphatic CH,
AFIX 23 for CH~2~, AFIX 33 or rotating group refinement 137 for CH~3~),
with U~iso~(H) = 1.2U~eq~(CH) and U~iso~(H) = 1.5U~eq~(CH~3~).

The Flack parameter of 0.13(5) is somewhat high and may indicate
some twinning.
;

_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^)+(0.0604P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(5)
_refine_ls_number_reflns         3912
_refine_ls_number_parameters     263
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Rh Rh 0.10069(5) 0.59506(3) 0.49821(5) 0.03875(14) Uani 1 1 d . . .
O O 0.1733(3) 0.4554(4) 0.5223(5) 0.0533(12) Uani 1 1 d . . .
N N 0.1831(3) 0.6654(4) 0.6489(5) 0.0422(12) Uani 1 1 d . . .
C1 C 0.2326(5) 0.4289(5) 0.6159(7) 0.0465(16) Uani 1 1 d . . .
C2 C 0.2649(5) 0.3167(6) 0.6156(7) 0.0550(18) Uani 1 1 d . . .
H2 H 0.2390 0.2667 0.5520 0.066 Uiso 1 1 calc R . .
C3 C 0.3307(5) 0.2826(6) 0.7038(7) 0.0567(18) Uani 1 1 d . . .
H3 H 0.3504 0.2094 0.6990 0.068 Uiso 1 1 calc R . .
C4 C 0.3718(4) 0.3514(6) 0.8036(7) 0.0507(17) Uani 1 1 d . . .
C5 C 0.3411(4) 0.4609(6) 0.8113(6) 0.0452(15) Uani 1 1 d . . .
C6 C 0.2711(4) 0.5008(5) 0.7144(6) 0.0417(14) Uani 1 1 d . . .
C7 C 0.2468(4) 0.6136(5) 0.7207(6) 0.0422(14) Uani 1 1 d . . .
H7 H 0.2806 0.6569 0.7845 0.051 Uiso 1 1 calc R . .
C8 C 0.1807(4) 0.7850(5) 0.6762(8) 0.0410(18) Uani 1 1 d . . .
C9 C 0.1392(5) 0.8227(6) 0.7626(7) 0.0543(17) Uani 1 1 d . . .
H9 H 0.1130 0.7717 0.8081 0.065 Uiso 1 1 calc R . .
C10 C 0.1342(6) 0.9381(7) 0.7864(8) 0.072(2) Uani 1 1 d . . .
H10 H 0.1041 0.9649 0.8457 0.087 Uiso 1 1 calc R . .
C11 C 0.1749(5) 1.0103(6) 0.7196(9) 0.068(2) Uani 1 1 d . . .
H11 H 0.1745 1.0872 0.7363 0.081 Uiso 1 1 calc R . .
C12 C 0.2147(5) 0.9723(6) 0.6317(8) 0.061(2) Uani 1 1 d . . .
H12 H 0.2392 1.0241 0.5849 0.073 Uiso 1 1 calc R . .
C13 C 0.2216(4) 0.8573(6) 0.6062(7) 0.0508(17) Uani 1 1 d . . .
C14 C 0.2683(5) 0.8163(7) 0.5111(8) 0.073(2) Uani 1 1 d . . .
H14A H 0.2850 0.8792 0.4654 0.109 Uiso 1 1 calc R . .
H14B H 0.2324 0.7670 0.4517 0.109 Uiso 1 1 calc R . .
H14C H 0.3180 0.7761 0.5540 0.109 Uiso 1 1 calc R . .
C15 C 0.4419(5) 0.3143(7) 0.8934(8) 0.068(2) Uani 1 1 d . . .
H15 H 0.4613 0.2413 0.8864 0.081 Uiso 1 1 calc R . .
C16 C 0.4823(5) 0.3785(7) 0.9887(9) 0.069(2) Uani 1 1 d . . .
H16 H 0.5309 0.3527 1.0449 0.083 Uiso 1 1 calc R . .
C17 C 0.4501(5) 0.4858(7) 1.0025(7) 0.064(2) Uani 1 1 d . . .
H17 H 0.4750 0.5304 1.0722 0.077 Uiso 1 1 calc R . .
C18 C 0.3836(5) 0.5249(6) 0.9162(7) 0.0567(18) Uani 1 1 d . . .
H18 H 0.3646 0.5977 0.9262 0.068 Uiso 1 1 calc R . .
C19 C -0.0838(5) 0.6114(7) 0.4799(9) 0.070(2) Uani 1 1 d . . .
H19A H -0.0908 0.5669 0.5533 0.084 Uiso 1 1 calc R . .
H19B H -0.1337 0.6588 0.4553 0.084 Uiso 1 1 calc R . .
C20 C -0.0794(5) 0.5337(7) 0.3711(10) 0.072(2) Uani 1 1 d . . .
H20A H -0.1132 0.4671 0.3775 0.086 Uiso 1 1 calc R . .
H20B H -0.1037 0.5709 0.2907 0.086 Uiso 1 1 calc R . .
C21 C 0.0088(5) 0.4993(6) 0.3704(7) 0.0514(17) Uani 1 1 d . . .
H21 H 0.0302 0.4361 0.4180 0.062 Uiso 1 1 d R . .
C22 C 0.0603(5) 0.5536(6) 0.3048(7) 0.0518(17) Uani 1 1 d . . .
H22 H 0.1145 0.5241 0.3100 0.062 Uiso 1 1 d R . .
C23 C 0.0371(5) 0.6570(6) 0.2243(7) 0.064(2) Uani 1 1 d . . .
H23A H -0.0039 0.6374 0.1468 0.077 Uiso 1 1 calc R . .
H23B H 0.0874 0.6866 0.1994 0.077 Uiso 1 1 calc R . .
C24 C 0.0001(6) 0.7458(7) 0.2964(9) 0.064(2) Uani 1 1 d . . .
H24A H 0.0123 0.8192 0.2647 0.076 Uiso 1 1 calc R . .
H24B H -0.0613 0.7369 0.2784 0.076 Uiso 1 1 calc R . .
C25 C 0.0319(4) 0.7432(5) 0.4356(7) 0.0493(17) Uani 1 1 d . . .
H25 H 0.0815 0.7828 0.4695 0.059 Uiso 1 1 d R . .
C26 C -0.0067(4) 0.6854(6) 0.5192(7) 0.0525(17) Uani 1 1 d . . .
H26 H 0.0163 0.6928 0.6066 0.063 Uiso 1 1 d 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
Rh 0.0415(2) 0.02898(19) 0.0453(2) -0.0014(4) 0.00836(15) 0.0007(4)
O 0.056(3) 0.037(2) 0.063(3) -0.002(2) 0.005(2) 0.008(2)
N 0.049(3) 0.025(3) 0.053(3) -0.003(2) 0.011(3) -0.001(2)
C1 0.056(4) 0.035(4) 0.051(4) 0.004(3) 0.015(3) 0.004(3)
C2 0.071(5) 0.038(4) 0.057(4) -0.008(3) 0.019(4) 0.004(3)
C3 0.069(5) 0.040(4) 0.064(5) 0.005(3) 0.020(4) 0.017(3)
C4 0.052(4) 0.046(4) 0.058(4) 0.011(3) 0.021(3) 0.006(3)
C5 0.044(4) 0.046(4) 0.048(4) 0.012(3) 0.013(3) 0.005(3)
C6 0.047(4) 0.031(3) 0.050(4) 0.006(3) 0.018(3) 0.003(3)
C7 0.038(3) 0.034(3) 0.053(4) -0.002(3) 0.005(3) 0.004(3)
C8 0.038(4) 0.025(4) 0.058(5) 0.002(3) 0.007(3) -0.002(3)
C9 0.063(4) 0.039(4) 0.057(4) -0.008(3) 0.005(3) 0.002(3)
C10 0.087(6) 0.052(5) 0.072(6) -0.017(4) 0.005(5) 0.014(4)
C11 0.073(5) 0.030(4) 0.090(6) -0.011(4) -0.004(5) -0.002(4)
C12 0.059(5) 0.042(4) 0.075(5) 0.006(4) -0.004(4) -0.009(3)
C13 0.051(4) 0.034(3) 0.065(5) 0.004(3) 0.009(3) 0.000(3)
C14 0.074(5) 0.062(5) 0.089(6) 0.008(4) 0.033(5) -0.011(4)
C15 0.080(6) 0.057(5) 0.070(5) 0.020(4) 0.023(5) 0.025(4)
C16 0.061(5) 0.070(5) 0.070(5) 0.023(4) 0.001(4) 0.009(4)
C17 0.063(5) 0.065(5) 0.056(5) 0.015(4) -0.006(4) 0.008(4)
C18 0.065(5) 0.047(4) 0.055(4) 0.000(3) 0.005(4) 0.002(3)
C19 0.054(5) 0.076(6) 0.084(6) -0.006(5) 0.025(4) 0.000(4)
C20 0.046(4) 0.067(5) 0.103(7) -0.009(5) 0.015(4) -0.017(4)
C21 0.059(4) 0.034(4) 0.057(5) -0.007(3) 0.003(3) -0.006(3)
C22 0.058(4) 0.046(4) 0.050(4) -0.010(3) 0.009(3) 0.006(3)
C23 0.081(5) 0.060(5) 0.051(4) 0.004(4) 0.016(4) 0.006(4)
C24 0.083(7) 0.043(5) 0.065(6) 0.006(4) 0.014(5) 0.009(5)
C25 0.054(4) 0.033(3) 0.056(4) -0.002(3) 0.001(3) 0.007(3)
C26 0.045(4) 0.054(4) 0.060(4) -0.012(3) 0.015(3) 0.006(3)

_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
Rh O 2.033(5) . ?
Rh N 2.053(5) . ?
Rh C22 2.106(7) . ?
Rh C26 2.107(6) . ?
Rh C25 2.131(6) . ?
Rh C21 2.138(7) . ?
O C1 1.278(8) . ?
N C7 1.309(8) . ?
N C8 1.467(8) . ?
C1 C6 1.407(9) . ?
C1 C2 1.444(9) . ?
C2 C3 1.335(10) . ?
C2 H2 0.9400 . ?
C3 C4 1.406(10) . ?
C3 H3 0.9400 . ?
C4 C15 1.401(10) . ?
C4 C5 1.414(10) . ?
C5 C18 1.418(10) . ?
C5 C6 1.452(9) . ?
C6 C7 1.415(8) . ?
C7 H7 0.9400 . ?
C8 C9 1.338(11) . ?
C8 C13 1.406(10) . ?
C9 C10 1.413(10) . ?
C9 H9 0.9400 . ?
C10 C11 1.381(12) . ?
C10 H10 0.9400 . ?
C11 C12 1.336(11) . ?
C11 H11 0.9400 . ?
C12 C13 1.416(10) . ?
C12 H12 0.9400 . ?
C13 C14 1.482(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.338(12) . ?
C15 H15 0.9400 . ?
C16 C17 1.409(11) . ?
C16 H16 0.9400 . ?
C17 C18 1.351(9) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.510(12) . ?
C19 C26 1.520(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.492(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.370(10) . ?
C21 H21 0.9400 . ?
C22 C23 1.514(10) . ?
C22 H22 0.9400 . ?
C23 C24 1.516(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C25 1.478(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.388(10) . ?
C25 H25 0.9400 . ?
C26 H26 0.9399 . ?

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
O Rh N 88.52(19) . . ?
O Rh C22 89.0(2) . . ?
N Rh C22 153.2(3) . . ?
O Rh C26 151.8(2) . . ?
N Rh C26 96.9(2) . . ?
C22 Rh C26 97.9(3) . . ?
O Rh C25 168.1(2) . . ?
N Rh C25 96.8(2) . . ?
C22 Rh C25 81.5(3) . . ?
C26 Rh C25 38.2(3) . . ?
O Rh C21 87.0(2) . . ?
N Rh C21 168.1(2) . . ?
C22 Rh C21 37.7(3) . . ?
C26 Rh C21 82.2(3) . . ?
C25 Rh C21 89.8(3) . . ?
C1 O Rh 128.7(4) . . ?
C7 N C8 113.4(5) . . ?
C7 N Rh 125.0(4) . . ?
C8 N Rh 121.3(4) . . ?
O C1 C6 125.6(6) . . ?
O C1 C2 116.3(6) . . ?
C6 C1 C2 118.0(6) . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 122.8(7) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C15 C4 C3 121.7(7) . . ?
C15 C4 C5 120.0(7) . . ?
C3 C4 C5 118.3(6) . . ?
C4 C5 C18 115.5(6) . . ?
C4 C5 C6 119.8(6) . . ?
C18 C5 C6 124.7(6) . . ?
C1 C6 C7 122.6(6) . . ?
C1 C6 C5 119.6(6) . . ?
C7 C6 C5 117.7(6) . . ?
N C7 C6 128.2(6) . . ?
N C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
C9 C8 C13 122.1(6) . . ?
C9 C8 N 120.6(7) . . ?
C13 C8 N 117.3(7) . . ?
C8 C9 C10 120.9(8) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 117.9(8) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C12 C11 C10 120.9(7) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 122.7(7) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C8 C13 C12 115.5(7) . . ?
C8 C13 C14 122.5(6) . . ?
C12 C13 C14 122.0(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 . . ?
C16 C15 C4 122.8(7) . . ?
C16 C15 H15 118.6 . . ?
C4 C15 H15 118.6 . . ?
C15 C16 C17 118.2(7) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 120.4(8) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C5 122.9(7) . . ?
C17 C18 H18 118.5 . . ?
C5 C18 H18 118.5 . . ?
C20 C19 C26 113.8(6) . . ?
C20 C19 H19A 108.8 . . ?
C26 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C26 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 112.3(7) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 124.4(7) . . ?
C22 C21 Rh 69.9(4) . . ?
C20 C21 Rh 112.9(5) . . ?
C22 C21 H21 117.9 . . ?
C20 C21 H21 117.7 . . ?
Rh C21 H21 87.4 . . ?
C21 C22 C23 125.4(7) . . ?
C21 C22 Rh 72.4(4) . . ?
C23 C22 Rh 111.1(5) . . ?
C21 C22 H22 117.3 . . ?
C23 C22 H22 117.3 . . ?
Rh C22 H22 86.5 . . ?
C22 C23 C24 111.1(6) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 114.4(7) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 124.1(7) . . ?
C26 C25 Rh 70.0(4) . . ?
C24 C25 Rh 112.7(5) . . ?
C26 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
Rh C25 H25 87.1 . . ?
C25 C26 C19 124.8(7) . . ?
C25 C26 Rh 71.8(4) . . ?
C19 C26 Rh 108.8(5) . . ?
C25 C26 H26 117.6 . . ?
C19 C26 H26 117.7 . . ?
Rh C26 H26 89.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.85
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.092

#===END