# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Cameron Jones'
'David P Mills'
'Andreas Stasch'

_publ_contact_author_name        'Cameron Jones'
_publ_contact_author_email       CAMERON.JONES@SCI.MONASH.EDU.AU

_publ_section_title              
;
Flexible Coordination of Bulky Amidinates and
Guanidinates Towards Rhodium(I): Conversion of Kinetic to Thermodymanic
Isomers
;

# Attachment '[{Rh_COD_}4_O2SiMe2_2].CIF'

data_[{Rh(COD)}4(O2SiMe2)2]
_database_code_depnum_ccdc_archive 'CCDC 685416'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H60 O4 Rh4 Si2'
_chemical_formula_weight         1024.66

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.7331(2)
_cell_length_b                   18.5200(3)
_cell_length_c                   19.0441(3)
_cell_angle_alpha                111.7230(10)
_cell_angle_beta                 97.0880(10)
_cell_angle_gamma                97.2930(10)
_cell_volume                     3747.49(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_process_details   'SABABS (Blessing, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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 X8 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36903
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         27.50
_reflns_number_total             16908
_reflns_number_gt                14607
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
The asymmetric unit of the crystal structure contains two
crystallographically independent molecules with no significant geometric
differences between them.
;

_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^)+(0.0109P)^2^+7.8121P] 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         16908
_refine_ls_number_parameters     837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.003
_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 0.69010(3) 0.83083(2) 0.803114(19) 0.01840(8) Uani 1 1 d . . .
Rh2 Rh 0.42163(3) 0.87847(2) 0.757304(19) 0.01819(8) Uani 1 1 d . . .
Rh3 Rh 0.31644(3) 0.68120(2) 0.654363(18) 0.01744(7) Uani 1 1 d . . .
Rh4 Rh 0.58295(3) 0.62976(2) 0.700593(18) 0.01625(7) Uani 1 1 d . . .
Rh5 Rh 0.90074(3) 1.27396(2) 0.898293(18) 0.01751(7) Uani 1 1 d . . .
Rh6 Rh 1.17276(3) 1.31627(2) 0.865424(19) 0.01982(8) Uani 1 1 d . . .
Rh7 Rh 1.07537(3) 1.23259(2) 0.673479(19) 0.01851(8) Uani 1 1 d . . .
Rh8 Rh 0.78611(3) 1.18367(2) 0.697290(19) 0.01871(8) Uani 1 1 d . . .
Si1 Si 0.45453(9) 0.74356(7) 0.82549(6) 0.0157(2) Uani 1 1 d . . .
Si2 Si 0.55376(10) 0.76419(8) 0.63277(7) 0.0198(3) Uani 1 1 d . . .
Si3 Si 0.94166(10) 1.35573(8) 0.78098(7) 0.0201(3) Uani 1 1 d . . .
Si4 Si 1.00529(10) 1.14205(7) 0.77931(6) 0.0172(2) Uani 1 1 d . . .
O1 O 0.5805(2) 0.72829(17) 0.79980(15) 0.0165(6) Uani 1 1 d . . .
O2 O 0.3731(2) 0.77031(17) 0.76676(15) 0.0170(6) Uani 1 1 d . . .
O3 O 0.5680(2) 0.83862(17) 0.71515(15) 0.0162(6) Uani 1 1 d . . .
O4 O 0.4916(2) 0.68131(17) 0.63588(15) 0.0169(6) Uani 1 1 d . . .
O5 O 1.0062(2) 1.34564(17) 0.85682(16) 0.0183(6) Uani 1 1 d . . .
O6 O 1.1067(2) 1.20723(17) 0.77336(16) 0.0180(6) Uani 1 1 d . . .
O7 O 0.9214(2) 1.27392(18) 0.70407(16) 0.0199(6) Uani 1 1 d . . .
O8 O 0.8845(2) 1.17575(17) 0.79343(15) 0.0174(6) Uani 1 1 d . . .
C1 C 0.7867(4) 0.8363(3) 0.9062(3) 0.0342(13) Uani 1 1 d . . .
H1 H 0.7200 0.8043 0.9103 0.041 Uiso 1 1 calc R . .
C2 C 0.8445(4) 0.8019(3) 0.8461(3) 0.0329(12) Uani 1 1 d . . .
H2 H 0.8137 0.7487 0.8118 0.039 Uiso 1 1 calc R . .
C3 C 0.9542(4) 0.8443(4) 0.8319(4) 0.0474(16) Uani 1 1 d . . .
H3A H 1.0012 0.8818 0.8820 0.057 Uiso 1 1 calc R . .
H3B H 1.0018 0.8047 0.8075 0.057 Uiso 1 1 calc R . .
C4 C 0.9295(4) 0.8888(4) 0.7818(4) 0.0494(16) Uani 1 1 d . . .
H4A H 0.9334 0.8553 0.7281 0.059 Uiso 1 1 calc R . .
H4B H 0.9909 0.9368 0.7988 0.059 Uiso 1 1 calc R . .
C5 C 0.8108(4) 0.9131(3) 0.7836(3) 0.0295(11) Uani 1 1 d . . .
H5 H 0.7618 0.9006 0.7355 0.035 Uiso 1 1 calc R . .
C6 C 0.7676(4) 0.9518(3) 0.8491(3) 0.0315(11) Uani 1 1 d . . .
H6 H 0.6902 0.9615 0.8428 0.038 Uiso 1 1 calc R . .
C7 C 0.8356(6) 0.9797(4) 0.9296(3) 0.0578(19) Uani 1 1 d . . .
H7A H 0.8102 1.0280 0.9626 0.069 Uiso 1 1 calc R . .
H7B H 0.9196 0.9941 0.9292 0.069 Uiso 1 1 calc R . .
C8 C 0.8205(5) 0.9188(4) 0.9644(3) 0.0513(17) Uani 1 1 d . . .
H8A H 0.8948 0.9238 0.9982 0.062 Uiso 1 1 calc R . .
H8B H 0.7598 0.9298 0.9967 0.062 Uiso 1 1 calc R . .
C9 C 0.4899(5) 0.9946(3) 0.7685(3) 0.0375(13) Uani 1 1 d . . .
H9 H 0.5655 0.9820 0.7748 0.045 Uiso 1 1 calc R . .
C10 C 0.4161(4) 0.9541(3) 0.6983(3) 0.0366(13) Uani 1 1 d . . .
H10 H 0.4470 0.9171 0.6594 0.044 Uiso 1 1 calc R . .
C11 C 0.2923(5) 0.9622(6) 0.6767(5) 0.092(3) Uani 1 1 d . . .
H11A H 0.2927 1.0167 0.6794 0.111 Uiso 1 1 calc R . .
H11B H 0.2622 0.9256 0.6225 0.111 Uiso 1 1 calc R . .
C12 C 0.2106(4) 0.9463(4) 0.7242(3) 0.0397(13) Uani 1 1 d . . .
H12A H 0.1368 0.9134 0.6898 0.048 Uiso 1 1 calc R . .
H12B H 0.1923 0.9972 0.7576 0.048 Uiso 1 1 calc R . .
C13 C 0.2546(4) 0.9051(3) 0.7742(3) 0.0251(10) Uani 1 1 d . . .
H13 H 0.2265 0.8498 0.7567 0.030 Uiso 1 1 calc R . .
C14 C 0.3324(4) 0.9409(3) 0.8434(3) 0.0285(11) Uani 1 1 d . . .
H14 H 0.3527 0.9083 0.8698 0.034 Uiso 1 1 calc R . .
C15 C 0.3881(5) 1.0282(3) 0.8807(3) 0.0446(15) Uani 1 1 d . . .
H15A H 0.3252 1.0594 0.8924 0.053 Uiso 1 1 calc R . .
H15B H 0.4385 1.0381 0.9303 0.053 Uiso 1 1 calc R . .
C16 C 0.4577(8) 1.0570(4) 0.8350(4) 0.087(3) Uani 1 1 d . . .
H16A H 0.5305 1.0917 0.8692 0.105 Uiso 1 1 calc R . .
H16B H 0.4137 1.0900 0.8154 0.105 Uiso 1 1 calc R . .
C17 C 0.2641(4) 0.6178(3) 0.5347(3) 0.0310(12) Uani 1 1 d . . .
H17 H 0.3393 0.6378 0.5287 0.037 Uiso 1 1 calc R . .
C18 C 0.2577(4) 0.5657(3) 0.5718(3) 0.0325(12) Uani 1 1 d . . .
H18 H 0.3289 0.5545 0.5912 0.039 Uiso 1 1 calc R . .
C19 C 0.1443(4) 0.5256(3) 0.5833(3) 0.0431(15) Uani 1 1 d . . .
H19A H 0.0800 0.5208 0.5420 0.052 Uiso 1 1 calc R . .
H19B H 0.1517 0.4715 0.5791 0.052 Uiso 1 1 calc R . .
C20 C 0.1137(4) 0.5708(3) 0.6606(3) 0.0427(15) Uani 1 1 d . . .
H20A H 0.0279 0.5600 0.6566 0.051 Uiso 1 1 calc R . .
H20B H 0.1492 0.5518 0.6989 0.051 Uiso 1 1 calc R . .
C21 C 0.1560(4) 0.6584(3) 0.6880(3) 0.0307(11) Uani 1 1 d . . .
H21 H 0.1947 0.6857 0.7400 0.037 Uiso 1 1 calc R . .
C22 C 0.1429(3) 0.7029(3) 0.6435(3) 0.0244(10) Uani 1 1 d . . .
H22 H 0.1772 0.7575 0.6663 0.029 Uiso 1 1 calc R . .
C23 C 0.0776(4) 0.6699(3) 0.5608(3) 0.0321(11) Uani 1 1 d . . .
H23A H 0.0382 0.7107 0.5516 0.039 Uiso 1 1 calc R . .
H23B H 0.0168 0.6237 0.5522 0.039 Uiso 1 1 calc R . .
C24 C 0.1609(4) 0.6446(3) 0.5036(3) 0.0341(12) Uani 1 1 d . . .
H24A H 0.1172 0.6010 0.4557 0.041 Uiso 1 1 calc R . .
H24B H 0.1895 0.6898 0.4903 0.041 Uiso 1 1 calc R . .
C25 C 0.5580(4) 0.5198(3) 0.6051(2) 0.0220(9) Uani 1 1 d . . .
H25 H 0.4858 0.5314 0.5879 0.026 Uiso 1 1 calc R . .
C26 C 0.6598(4) 0.5685(3) 0.6078(2) 0.0211(9) Uani 1 1 d . . .
H26 H 0.6513 0.6083 0.5884 0.025 Uiso 1 1 calc R . .
C27 C 0.7840(4) 0.5645(3) 0.6385(3) 0.0270(10) Uani 1 1 d . . .
H27A H 0.8368 0.6141 0.6467 0.032 Uiso 1 1 calc R . .
H27B H 0.8099 0.5203 0.5998 0.032 Uiso 1 1 calc R . .
C28 C 0.7936(4) 0.5526(3) 0.7141(3) 0.0316(11) Uani 1 1 d . . .
H28A H 0.7782 0.4952 0.7027 0.038 Uiso 1 1 calc R . .
H28B H 0.8742 0.5749 0.7436 0.038 Uiso 1 1 calc R . .
C29 C 0.7085(4) 0.5917(3) 0.7626(2) 0.0229(9) Uani 1 1 d . . .
H29 H 0.7341 0.6454 0.7971 0.027 Uiso 1 1 calc R . .
C30 C 0.5962(4) 0.5559(3) 0.7610(3) 0.0233(10) Uani 1 1 d . . .
H30 H 0.5524 0.5875 0.7950 0.028 Uiso 1 1 calc R . .
C31 C 0.5369(4) 0.4723(3) 0.7111(3) 0.0310(11) Uani 1 1 d . . .
H31A H 0.4523 0.4665 0.7126 0.037 Uiso 1 1 calc R . .
H31B H 0.5691 0.4358 0.7317 0.037 Uiso 1 1 calc R . .
C32 C 0.5536(4) 0.4495(3) 0.6276(3) 0.0315(11) Uani 1 1 d . . .
H32A H 0.6272 0.4290 0.6213 0.038 Uiso 1 1 calc R . .
H32B H 0.4882 0.4070 0.5931 0.038 Uiso 1 1 calc R . .
C33 C 0.3728(3) 0.6501(3) 0.8263(2) 0.0203(9) Uani 1 1 d . . .
H33A H 0.2956 0.6581 0.8387 0.030 Uiso 1 1 calc R . .
H33B H 0.4166 0.6360 0.8652 0.030 Uiso 1 1 calc R . .
H33C H 0.3636 0.6072 0.7756 0.030 Uiso 1 1 calc R . .
C34 C 0.4823(4) 0.8224(3) 0.9245(2) 0.0249(10) Uani 1 1 d . . .
H34A H 0.5252 0.8714 0.9245 0.037 Uiso 1 1 calc R . .
H34B H 0.5288 0.8056 0.9600 0.037 Uiso 1 1 calc R . .
H34C H 0.4076 0.8316 0.9408 0.037 Uiso 1 1 calc R . .
C35 C 0.7016(4) 0.7561(3) 0.6077(3) 0.0335(12) Uani 1 1 d . . .
H35A H 0.7389 0.8067 0.6079 0.050 Uiso 1 1 calc R . .
H35B H 0.6941 0.7144 0.5565 0.050 Uiso 1 1 calc R . .
H35C H 0.7496 0.7430 0.6456 0.050 Uiso 1 1 calc R . .
C36 C 0.4662(5) 0.7825(3) 0.5546(3) 0.0392(13) Uani 1 1 d . . .
H36A H 0.3884 0.7896 0.5664 0.059 Uiso 1 1 calc R . .
H36B H 0.4584 0.7372 0.5057 0.059 Uiso 1 1 calc R . .
H36C H 0.5056 0.8304 0.5505 0.059 Uiso 1 1 calc R . .
C37 C 0.7473(4) 1.2254(3) 0.9238(2) 0.0251(10) Uani 1 1 d . . .
H37 H 0.7181 1.2073 0.8702 0.030 Uiso 1 1 calc R . .
C38 C 0.8380(4) 1.1938(3) 0.9462(3) 0.0305(11) Uani 1 1 d . . .
H38 H 0.8639 1.1537 0.9071 0.037 Uiso 1 1 calc R . .
C39 C 0.8995(5) 1.2179(4) 1.0278(3) 0.0487(16) Uani 1 1 d . . .
H39A H 0.9705 1.1942 1.0276 0.058 Uiso 1 1 calc R . .
H39B H 0.8475 1.1968 1.0556 0.058 Uiso 1 1 calc R . .
C40 C 0.9340(5) 1.3066(4) 1.0699(3) 0.0459(15) Uani 1 1 d . . .
H40A H 1.0054 1.3191 1.1091 0.055 Uiso 1 1 calc R . .
H40B H 0.8708 1.3269 1.0970 0.055 Uiso 1 1 calc R . .
C41 C 0.9571(4) 1.3488(3) 1.0160(3) 0.0341(12) Uani 1 1 d . . .
H41 H 1.0337 1.3553 1.0050 0.041 Uiso 1 1 calc R . .
C42 C 0.8726(4) 1.3780(3) 0.9823(3) 0.0292(11) Uani 1 1 d . . .
H42 H 0.8956 1.4046 0.9507 0.035 Uiso 1 1 calc R . .
C43 C 0.7456(4) 1.3705(3) 0.9924(3) 0.0349(12) Uani 1 1 d . . .
H43A H 0.7413 1.4052 1.0456 0.042 Uiso 1 1 calc R . .
H43B H 0.7005 1.3888 0.9569 0.042 Uiso 1 1 calc R . .
C44 C 0.6905(4) 1.2862(3) 0.9770(3) 0.0337(12) Uani 1 1 d . . .
H44A H 0.6956 1.2796 1.0265 0.040 Uiso 1 1 calc R . .
H44B H 0.6066 1.2768 0.9544 0.040 Uiso 1 1 calc R . .
C45 C 1.3031(4) 1.2774(3) 0.9211(3) 0.0352(12) Uani 1 1 d . . .
H45 H 1.2498 1.2291 0.9070 0.042 Uiso 1 1 calc R . .
C46 C 1.3447(4) 1.2937(3) 0.8619(3) 0.0376(13) Uani 1 1 d . . .
H46 H 1.3180 1.2562 0.8105 0.045 Uiso 1 1 calc R . .
C47 C 1.4309(5) 1.3687(4) 0.8754(5) 0.071(2) Uani 1 1 d . . .
H47A H 1.4895 1.3811 0.9223 0.086 Uiso 1 1 calc R . .
H47B H 1.4729 1.3579 0.8317 0.086 Uiso 1 1 calc R . .
C48 C 1.3787(5) 1.4376(4) 0.8841(4) 0.0578(18) Uani 1 1 d . . .
H48A H 1.3749 1.4461 0.8355 0.069 Uiso 1 1 calc R . .
H48B H 1.4309 1.4844 0.9250 0.069 Uiso 1 1 calc R . .
C49 C 1.2589(5) 1.4335(3) 0.9034(3) 0.0366(12) Uani 1 1 d . . .
H49 H 1.1987 1.4400 0.8692 0.044 Uiso 1 1 calc R . .
C50 C 1.2270(4) 1.4212(3) 0.9663(3) 0.0311(11) Uani 1 1 d . . .
H50 H 1.1473 1.4196 0.9714 0.037 Uiso 1 1 calc R . .
C51 C 1.3092(5) 1.4102(4) 1.0272(3) 0.0470(15) Uani 1 1 d . . .
H51A H 1.3835 1.4482 1.0399 0.056 Uiso 1 1 calc R . .
H51B H 1.2748 1.4233 1.0743 0.056 Uiso 1 1 calc R . .
C52 C 1.3356(7) 1.3302(4) 1.0057(4) 0.072(2) Uani 1 1 d . . .
H52A H 1.2943 1.3038 1.0346 0.087 Uiso 1 1 calc R . .
H52B H 1.4205 1.3349 1.0224 0.087 Uiso 1 1 calc R . .
C53 C 1.2505(4) 1.2359(3) 0.6584(3) 0.0324(12) Uani 1 1 d . . .
H53 H 1.2711 1.2634 0.7126 0.039 Uiso 1 1 calc R . .
C54 C 1.1931(5) 1.1587(3) 0.6299(3) 0.0469(16) Uani 1 1 d . . .
H54 H 1.1785 1.1357 0.6658 0.056 Uiso 1 1 calc R . .
C55 C 1.1519(7) 1.1084(4) 0.5468(4) 0.078(3) Uani 1 1 d . . .
H55A H 1.1018 1.0588 0.5415 0.093 Uiso 1 1 calc R . .
H55B H 1.2204 1.0942 0.5227 0.093 Uiso 1 1 calc R . .
C56 C 1.0827(6) 1.1496(4) 0.5037(3) 0.070(3) Uani 1 1 d . . .
H56A H 1.1363 1.1756 0.4802 0.084 Uiso 1 1 calc R . .
H56B H 1.0224 1.1094 0.4617 0.084 Uiso 1 1 calc R . .
C57 C 1.0241(5) 1.2109(4) 0.5567(3) 0.0479(17) Uani 1 1 d . . .
H57 H 0.9477 1.1932 0.5628 0.057 Uiso 1 1 calc R . .
C58 C 1.0719(4) 1.2900(3) 0.5969(3) 0.0326(12) Uani 1 1 d . . .
H58 H 1.0248 1.3228 0.6267 0.039 Uiso 1 1 calc R . .
C59 C 1.1943(4) 1.3285(3) 0.5972(3) 0.0347(12) Uani 1 1 d . . .
H59A H 1.1959 1.3349 0.5479 0.042 Uiso 1 1 calc R . .
H59B H 1.2148 1.3818 0.6393 0.042 Uiso 1 1 calc R . .
C60 C 1.2832(4) 1.2800(3) 0.6079(3) 0.0342(12) Uani 1 1 d . . .
H60A H 1.3604 1.3151 0.6318 0.041 Uiso 1 1 calc R . .
H60B H 1.2901 1.2412 0.5570 0.041 Uiso 1 1 calc R . .
C61 C 0.6872(4) 1.0708(3) 0.6697(3) 0.0368(13) Uani 1 1 d . . .
H61 H 0.7532 1.0610 0.6966 0.044 Uiso 1 1 calc R . .
C62 C 0.6290(4) 1.1264(3) 0.7119(3) 0.0341(12) Uani 1 1 d . . .
H62 H 0.6585 1.1529 0.7655 0.041 Uiso 1 1 calc R . .
C63 C 0.5216(4) 1.1486(4) 0.6795(4) 0.0505(16) Uani 1 1 d . . .
H63A H 0.4724 1.1005 0.6384 0.061 Uiso 1 1 calc R . .
H63B H 0.4757 1.1686 0.7207 0.061 Uiso 1 1 calc R . .
C64 C 0.5475(5) 1.2096(5) 0.6475(4) 0.061(2) Uani 1 1 d . . .
H64A H 0.5376 1.2612 0.6850 0.073 Uiso 1 1 calc R . .
H64B H 0.4895 1.1959 0.6000 0.073 Uiso 1 1 calc R . .
C65 C 0.6678(4) 1.2185(3) 0.6290(3) 0.0353(13) Uani 1 1 d . . .
H65 H 0.7150 1.2699 0.6518 0.042 Uiso 1 1 calc R . .
C66 C 0.7158(4) 1.1587(4) 0.5818(3) 0.0390(14) Uani 1 1 d . . .
H66 H 0.7935 1.1710 0.5746 0.047 Uiso 1 1 calc R . .
C67 C 0.6501(6) 1.0743(4) 0.5409(4) 0.067(2) Uani 1 1 d . . .
H67A H 0.5669 1.0753 0.5251 0.080 Uiso 1 1 calc R . .
H67B H 0.6812 1.0490 0.4935 0.080 Uiso 1 1 calc R . .
C68 C 0.6563(5) 1.0248(4) 0.5861(4) 0.061(2) Uani 1 1 d . . .
H68A H 0.5796 0.9895 0.5743 0.074 Uiso 1 1 calc R . .
H68B H 0.7151 0.9910 0.5701 0.074 Uiso 1 1 calc R . .
C69 C 1.0290(4) 1.4377(3) 0.7647(3) 0.0335(12) Uani 1 1 d . . .
H69A H 1.0412 1.4867 0.8109 0.050 Uiso 1 1 calc R . .
H69B H 0.9867 1.4453 0.7210 0.050 Uiso 1 1 calc R . .
H69C H 1.1048 1.4244 0.7538 0.050 Uiso 1 1 calc R . .
C70 C 0.7974(4) 1.3853(3) 0.7993(3) 0.0324(12) Uani 1 1 d . . .
H70A H 0.7488 1.3442 0.8091 0.049 Uiso 1 1 calc R . .
H70B H 0.7576 1.3917 0.7542 0.049 Uiso 1 1 calc R . .
H70C H 0.8106 1.4355 0.8442 0.049 Uiso 1 1 calc R . .
C71 C 0.9762(4) 1.0518(3) 0.6878(3) 0.0252(10) Uani 1 1 d . . .
H71A H 0.9402 1.0642 0.6455 0.038 Uiso 1 1 calc R . .
H71B H 0.9231 1.0095 0.6930 0.038 Uiso 1 1 calc R . .
H71C H 1.0500 1.0344 0.6771 0.038 Uiso 1 1 calc R . .
C72 C 1.0594(4) 1.1151(3) 0.8608(3) 0.0272(10) Uani 1 1 d . . .
H72A H 1.1308 1.0936 0.8520 0.041 Uiso 1 1 calc R . .
H72B H 0.9995 1.0752 0.8643 0.041 Uiso 1 1 calc R . .
H72C H 1.0762 1.1623 0.9088 0.041 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 0.01554(15) 0.02332(19) 0.01764(17) 0.01214(14) 0.00017(12) -0.00180(13)
Rh2 0.01733(15) 0.01955(18) 0.01991(17) 0.00922(14) 0.00573(13) 0.00434(14)
Rh3 0.01568(15) 0.01893(18) 0.01632(16) 0.00705(14) -0.00095(12) 0.00169(13)
Rh4 0.01749(15) 0.01942(18) 0.01339(16) 0.00790(13) 0.00252(12) 0.00466(13)
Rh5 0.02053(16) 0.01788(18) 0.01653(17) 0.00839(14) 0.00504(13) 0.00535(14)
Rh6 0.01717(15) 0.01941(19) 0.02084(18) 0.00808(14) -0.00231(13) 0.00133(14)
Rh7 0.01704(15) 0.02219(19) 0.01911(17) 0.01023(14) 0.00513(13) 0.00507(14)
Rh8 0.01599(15) 0.0252(2) 0.01812(17) 0.01286(15) 0.00095(12) 0.00350(14)
Si1 0.0166(5) 0.0179(6) 0.0115(5) 0.0057(5) 0.0027(4) -0.0007(5)
Si2 0.0253(6) 0.0224(7) 0.0152(6) 0.0107(5) 0.0050(5) 0.0047(5)
Si3 0.0204(6) 0.0214(7) 0.0253(6) 0.0143(5) 0.0069(5) 0.0086(5)
Si4 0.0206(5) 0.0172(6) 0.0163(6) 0.0088(5) 0.0024(4) 0.0067(5)
O1 0.0162(13) 0.0185(16) 0.0142(14) 0.0070(12) 0.0016(11) 0.0004(12)
O2 0.0168(13) 0.0196(16) 0.0139(14) 0.0073(12) 0.0010(11) 0.0003(12)
O3 0.0164(13) 0.0181(16) 0.0184(15) 0.0113(12) 0.0041(11) 0.0040(12)
O4 0.0186(14) 0.0202(16) 0.0164(14) 0.0112(12) 0.0036(11) 0.0065(12)
O5 0.0188(14) 0.0170(16) 0.0210(15) 0.0081(13) 0.0072(12) 0.0047(12)
O6 0.0178(14) 0.0187(16) 0.0192(15) 0.0094(12) 0.0015(11) 0.0054(12)
O7 0.0159(13) 0.0255(18) 0.0237(16) 0.0146(14) 0.0047(12) 0.0058(13)
O8 0.0183(14) 0.0205(16) 0.0136(14) 0.0073(12) 0.0009(11) 0.0045(12)
C1 0.026(2) 0.044(3) 0.034(3) 0.029(3) -0.013(2) -0.015(2)
C2 0.019(2) 0.041(3) 0.043(3) 0.027(3) -0.007(2) 0.001(2)
C3 0.024(2) 0.073(5) 0.066(4) 0.051(4) 0.008(3) 0.008(3)
C4 0.024(3) 0.060(4) 0.080(5) 0.047(4) 0.010(3) 0.001(3)
C5 0.023(2) 0.034(3) 0.036(3) 0.022(2) 0.003(2) -0.003(2)
C6 0.032(3) 0.028(3) 0.029(3) 0.012(2) -0.002(2) -0.007(2)
C7 0.075(4) 0.048(4) 0.032(3) 0.014(3) -0.014(3) -0.024(3)
C8 0.059(4) 0.061(4) 0.024(3) 0.022(3) -0.012(3) -0.018(3)
C9 0.045(3) 0.021(3) 0.053(3) 0.016(2) 0.025(3) 0.010(2)
C10 0.032(3) 0.040(3) 0.062(4) 0.042(3) 0.015(3) 0.013(2)
C11 0.039(4) 0.157(9) 0.163(8) 0.144(8) 0.034(4) 0.042(5)
C12 0.035(3) 0.048(4) 0.038(3) 0.013(3) 0.010(2) 0.022(3)
C13 0.022(2) 0.023(3) 0.031(3) 0.007(2) 0.0114(19) 0.0088(19)
C14 0.031(2) 0.031(3) 0.025(2) 0.009(2) 0.015(2) 0.012(2)
C15 0.040(3) 0.037(3) 0.038(3) -0.005(3) 0.007(2) 0.000(3)
C16 0.138(7) 0.024(4) 0.100(6) 0.007(4) 0.085(6) 0.003(4)
C17 0.026(2) 0.031(3) 0.021(2) -0.005(2) -0.0048(19) 0.008(2)
C18 0.024(2) 0.022(3) 0.035(3) -0.001(2) -0.017(2) 0.005(2)
C19 0.030(3) 0.022(3) 0.067(4) 0.020(3) -0.025(3) -0.006(2)
C20 0.017(2) 0.050(4) 0.063(4) 0.036(3) -0.013(2) -0.011(2)
C21 0.013(2) 0.042(3) 0.039(3) 0.021(2) -0.0009(19) 0.002(2)
C22 0.0136(19) 0.025(3) 0.031(3) 0.011(2) -0.0027(17) -0.0011(18)
C23 0.030(2) 0.032(3) 0.030(3) 0.011(2) -0.008(2) 0.008(2)
C24 0.039(3) 0.032(3) 0.020(2) 0.002(2) -0.008(2) 0.006(2)
C25 0.026(2) 0.024(3) 0.017(2) 0.0066(18) 0.0050(17) 0.0110(19)
C26 0.025(2) 0.023(2) 0.019(2) 0.0099(18) 0.0056(17) 0.0108(19)
C27 0.024(2) 0.029(3) 0.028(3) 0.009(2) 0.0080(19) 0.009(2)
C28 0.026(2) 0.039(3) 0.038(3) 0.022(2) 0.006(2) 0.012(2)
C29 0.027(2) 0.024(3) 0.020(2) 0.0112(19) 0.0007(18) 0.0084(19)
C30 0.030(2) 0.030(3) 0.025(2) 0.022(2) 0.0115(19) 0.016(2)
C31 0.033(3) 0.025(3) 0.039(3) 0.015(2) 0.010(2) 0.007(2)
C32 0.033(3) 0.026(3) 0.036(3) 0.011(2) 0.014(2) 0.005(2)
C33 0.0169(19) 0.028(3) 0.017(2) 0.0110(19) 0.0041(16) 0.0004(18)
C34 0.029(2) 0.028(3) 0.016(2) 0.0080(19) 0.0026(18) 0.004(2)
C35 0.039(3) 0.031(3) 0.033(3) 0.011(2) 0.019(2) 0.003(2)
C36 0.060(3) 0.033(3) 0.024(3) 0.017(2) -0.005(2) 0.002(3)
C37 0.033(2) 0.025(3) 0.018(2) 0.0104(19) 0.0105(18) -0.006(2)
C38 0.048(3) 0.029(3) 0.028(3) 0.020(2) 0.022(2) 0.013(2)
C39 0.054(4) 0.069(5) 0.048(4) 0.044(3) 0.022(3) 0.022(3)
C40 0.052(3) 0.072(5) 0.021(3) 0.020(3) 0.012(2) 0.023(3)
C41 0.028(2) 0.041(3) 0.022(3) 0.001(2) 0.005(2) 0.003(2)
C42 0.039(3) 0.018(2) 0.028(3) 0.003(2) 0.017(2) 0.006(2)
C43 0.036(3) 0.030(3) 0.042(3) 0.011(2) 0.020(2) 0.018(2)
C44 0.027(2) 0.043(3) 0.036(3) 0.020(3) 0.012(2) 0.007(2)
C45 0.033(3) 0.036(3) 0.031(3) 0.013(2) -0.013(2) 0.005(2)
C46 0.018(2) 0.047(4) 0.047(3) 0.018(3) -0.001(2) 0.009(2)
C47 0.020(3) 0.082(6) 0.127(7) 0.064(5) 0.006(3) 0.002(3)
C48 0.055(4) 0.044(4) 0.062(4) 0.009(3) 0.024(3) -0.009(3)
C49 0.040(3) 0.028(3) 0.032(3) 0.008(2) -0.003(2) -0.008(2)
C50 0.030(2) 0.025(3) 0.025(3) 0.002(2) -0.007(2) -0.001(2)
C51 0.048(3) 0.049(4) 0.035(3) 0.011(3) -0.010(3) 0.007(3)
C52 0.108(6) 0.053(5) 0.045(4) 0.014(3) -0.029(4) 0.033(4)
C53 0.025(2) 0.048(3) 0.047(3) 0.036(3) 0.019(2) 0.021(2)
C54 0.067(4) 0.043(4) 0.062(4) 0.035(3) 0.050(3) 0.035(3)
C55 0.130(7) 0.040(4) 0.071(5) 0.014(4) 0.074(5) 0.016(4)
C56 0.077(5) 0.074(5) 0.026(3) -0.010(3) 0.026(3) -0.033(4)
C57 0.031(3) 0.086(5) 0.022(3) 0.023(3) 0.004(2) -0.009(3)
C58 0.035(3) 0.054(4) 0.030(3) 0.030(3) 0.016(2) 0.027(3)
C59 0.042(3) 0.041(3) 0.036(3) 0.026(3) 0.020(2) 0.016(3)
C60 0.026(2) 0.046(3) 0.043(3) 0.028(3) 0.014(2) 0.009(2)
C61 0.020(2) 0.034(3) 0.059(4) 0.027(3) -0.002(2) -0.004(2)
C62 0.023(2) 0.051(4) 0.026(3) 0.017(2) 0.0006(19) -0.005(2)
C63 0.026(3) 0.055(4) 0.074(4) 0.027(4) 0.019(3) 0.007(3)
C64 0.031(3) 0.112(6) 0.060(4) 0.051(4) 0.010(3) 0.032(4)
C65 0.025(2) 0.051(4) 0.036(3) 0.030(3) -0.007(2) 0.003(2)
C66 0.025(2) 0.068(4) 0.024(3) 0.023(3) -0.005(2) 0.001(3)
C67 0.074(5) 0.069(5) 0.034(4) 0.005(3) -0.025(3) 0.014(4)
C68 0.045(3) 0.054(4) 0.056(4) -0.007(3) 0.017(3) -0.012(3)
C69 0.035(3) 0.035(3) 0.043(3) 0.026(3) 0.010(2) 0.010(2)
C70 0.026(2) 0.040(3) 0.044(3) 0.025(3) 0.016(2) 0.016(2)
C71 0.031(2) 0.019(2) 0.028(2) 0.010(2) 0.0078(19) 0.008(2)
C72 0.036(3) 0.029(3) 0.024(2) 0.015(2) 0.007(2) 0.016(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.103(4) . ?
Rh1 C2 2.108(4) . ?
Rh1 C6 2.110(5) . ?
Rh1 C5 2.113(4) . ?
Rh1 O3 2.126(3) . ?
Rh1 O1 2.130(3) . ?
Rh2 O3 2.088(3) . ?
Rh2 O2 2.091(3) . ?
Rh2 C10 2.098(5) . ?
Rh2 C14 2.109(4) . ?
Rh2 C13 2.114(4) . ?
Rh2 C9 2.120(5) . ?
Rh3 C18 2.096(5) . ?
Rh3 C21 2.105(4) . ?
Rh3 C17 2.106(4) . ?
Rh3 O2 2.122(3) . ?
Rh3 C22 2.125(4) . ?
Rh3 O4 2.127(3) . ?
Rh4 O1 2.092(3) . ?
Rh4 O4 2.094(3) . ?
Rh4 C26 2.097(4) . ?
Rh4 C30 2.097(4) . ?
Rh4 C29 2.124(4) . ?
Rh4 C25 2.126(4) . ?
Rh5 C42 2.096(4) . ?
Rh5 C37 2.101(4) . ?
Rh5 O8 2.112(3) . ?
Rh5 C38 2.113(4) . ?
Rh5 C41 2.118(5) . ?
Rh5 O5 2.125(3) . ?
Rh6 C49 2.088(5) . ?
Rh6 O6 2.097(3) . ?
Rh6 O5 2.098(3) . ?
Rh6 C45 2.103(5) . ?
Rh6 C46 2.116(5) . ?
Rh6 C50 2.120(5) . ?
Rh7 C54 2.096(5) . ?
Rh7 C58 2.097(5) . ?
Rh7 C57 2.101(5) . ?
Rh7 C53 2.106(4) . ?
Rh7 O7 2.114(3) . ?
Rh7 O6 2.123(3) . ?
Rh8 C61 2.101(5) . ?
Rh8 O8 2.104(3) . ?
Rh8 C66 2.106(5) . ?
Rh8 C65 2.107(5) . ?
Rh8 O7 2.109(3) . ?
Rh8 C62 2.110(5) . ?
Si1 O2 1.636(3) . ?
Si1 O1 1.639(3) . ?
Si1 C34 1.866(4) . ?
Si1 C33 1.876(4) . ?
Si2 O3 1.633(3) . ?
Si2 O4 1.639(3) . ?
Si2 C36 1.864(5) . ?
Si2 C35 1.865(5) . ?
Si3 O5 1.631(3) . ?
Si3 O7 1.636(3) . ?
Si3 C69 1.866(5) . ?
Si3 C70 1.878(4) . ?
Si4 O6 1.630(3) . ?
Si4 O8 1.633(3) . ?
Si4 C72 1.862(4) . ?
Si4 C71 1.870(5) . ?
C1 C2 1.391(7) . ?
C1 C8 1.485(8) . ?
C2 C3 1.528(7) . ?
C3 C4 1.499(7) . ?
C4 C5 1.518(7) . ?
C5 C6 1.382(7) . ?
C6 C7 1.505(7) . ?
C7 C8 1.507(8) . ?
C9 C10 1.380(7) . ?
C9 C16 1.494(7) . ?
C10 C11 1.502(7) . ?
C11 C12 1.471(8) . ?
C12 C13 1.507(7) . ?
C13 C14 1.384(6) . ?
C14 C15 1.521(7) . ?
C15 C16 1.455(8) . ?
C17 C18 1.389(7) . ?
C17 C24 1.504(7) . ?
C18 C19 1.521(7) . ?
C19 C20 1.514(8) . ?
C20 C21 1.503(7) . ?
C21 C22 1.393(6) . ?
C22 C23 1.520(6) . ?
C23 C24 1.537(7) . ?
C25 C26 1.386(6) . ?
C25 C32 1.510(6) . ?
C26 C27 1.523(6) . ?
C27 C28 1.526(6) . ?
C28 C29 1.513(6) . ?
C29 C30 1.390(6) . ?
C30 C31 1.502(7) . ?
C31 C32 1.532(6) . ?
C37 C38 1.374(7) . ?
C37 C44 1.501(7) . ?
C38 C39 1.504(7) . ?
C39 C40 1.509(8) . ?
C40 C41 1.532(7) . ?
C41 C42 1.388(7) . ?
C42 C43 1.521(6) . ?
C43 C44 1.516(7) . ?
C45 C46 1.397(7) . ?
C45 C52 1.512(7) . ?
C46 C47 1.527(8) . ?
C47 C48 1.450(9) . ?
C48 C49 1.497(7) . ?
C49 C50 1.385(7) . ?
C50 C51 1.505(7) . ?
C51 C52 1.469(8) . ?
C53 C54 1.373(8) . ?
C53 C60 1.526(6) . ?
C54 C55 1.486(9) . ?
C55 C56 1.540(11) . ?
C56 C57 1.518(9) . ?
C57 C58 1.378(8) . ?
C58 C59 1.519(7) . ?
C59 C60 1.503(7) . ?
C61 C62 1.370(7) . ?
C61 C68 1.471(8) . ?
C62 C63 1.505(7) . ?
C63 C64 1.487(8) . ?
C64 C65 1.500(7) . ?
C65 C66 1.378(8) . ?
C66 C67 1.513(9) . ?
C67 C68 1.475(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 C2 38.6(2) . . ?
C1 Rh1 C6 81.75(19) . . ?
C2 Rh1 C6 91.1(2) . . ?
C1 Rh1 C5 97.65(18) . . ?
C2 Rh1 C5 82.33(19) . . ?
C6 Rh1 C5 38.21(18) . . ?
C1 Rh1 O3 167.27(17) . . ?
C2 Rh1 O3 154.13(16) . . ?
C6 Rh1 O3 94.72(16) . . ?
C5 Rh1 O3 86.74(15) . . ?
C1 Rh1 O1 87.21(15) . . ?
C2 Rh1 O1 93.93(16) . . ?
C6 Rh1 O1 155.33(15) . . ?
C5 Rh1 O1 166.42(16) . . ?
O3 Rh1 O1 91.24(10) . . ?
O3 Rh2 O2 88.70(11) . . ?
O3 Rh2 C10 92.80(16) . . ?
O2 Rh2 C10 152.51(18) . . ?
O3 Rh2 C14 154.53(15) . . ?
O2 Rh2 C14 94.28(16) . . ?
C10 Rh2 C14 96.0(2) . . ?
O3 Rh2 C13 167.22(15) . . ?
O2 Rh2 C13 90.07(15) . . ?
C10 Rh2 C13 82.50(19) . . ?
C14 Rh2 C13 38.24(17) . . ?
O3 Rh2 C9 90.59(16) . . ?
O2 Rh2 C9 169.28(18) . . ?
C10 Rh2 C9 38.2(2) . . ?
C14 Rh2 C9 81.85(19) . . ?
C13 Rh2 C9 92.9(2) . . ?
C18 Rh3 C21 82.3(2) . . ?
C18 Rh3 C17 38.60(19) . . ?
C21 Rh3 C17 98.83(19) . . ?
C18 Rh3 O2 156.05(17) . . ?
C21 Rh3 O2 86.90(16) . . ?
C17 Rh3 O2 165.34(17) . . ?
C18 Rh3 C22 89.88(18) . . ?
C21 Rh3 C22 38.45(17) . . ?
C17 Rh3 C22 81.80(18) . . ?
O2 Rh3 C22 94.82(14) . . ?
C18 Rh3 O4 92.80(15) . . ?
C21 Rh3 O4 163.14(16) . . ?
C17 Rh3 O4 86.88(15) . . ?
O2 Rh3 O4 91.46(10) . . ?
C22 Rh3 O4 158.23(14) . . ?
O1 Rh4 O4 88.60(11) . . ?
O1 Rh4 C26 152.22(14) . . ?
O4 Rh4 C26 91.64(14) . . ?
O1 Rh4 C30 92.88(15) . . ?
O4 Rh4 C30 154.15(14) . . ?
C26 Rh4 C30 98.75(17) . . ?
O1 Rh4 C29 91.12(15) . . ?
O4 Rh4 C29 167.39(14) . . ?
C26 Rh4 C29 82.77(17) . . ?
C30 Rh4 C29 38.45(16) . . ?
O1 Rh4 C25 169.39(14) . . ?
O4 Rh4 C25 92.62(14) . . ?
C26 Rh4 C25 38.32(16) . . ?
C30 Rh4 C25 81.47(18) . . ?
C29 Rh4 C25 89.97(17) . . ?
C42 Rh5 C37 82.12(18) . . ?
C42 Rh5 O8 161.95(16) . . ?
C37 Rh5 O8 92.55(14) . . ?
C42 Rh5 C38 98.15(19) . . ?
C37 Rh5 C38 38.07(18) . . ?
O8 Rh5 C38 87.82(16) . . ?
C42 Rh5 C41 38.45(19) . . ?
C37 Rh5 C41 90.03(18) . . ?
O8 Rh5 C41 159.42(17) . . ?
C38 Rh5 C41 81.7(2) . . ?
C42 Rh5 O5 88.21(15) . . ?
C37 Rh5 O5 157.01(16) . . ?
O8 Rh5 O5 90.26(11) . . ?
C38 Rh5 O5 164.92(16) . . ?
C41 Rh5 O5 95.30(17) . . ?
C49 Rh6 O6 148.32(16) . . ?
C49 Rh6 O5 93.43(18) . . ?
O6 Rh6 O5 89.37(11) . . ?
C49 Rh6 C45 96.7(2) . . ?
O6 Rh6 C45 96.65(16) . . ?
O5 Rh6 C45 149.68(17) . . ?
C49 Rh6 C46 82.5(2) . . ?
O6 Rh6 C46 90.21(17) . . ?
O5 Rh6 C46 171.57(17) . . ?
C45 Rh6 C46 38.7(2) . . ?
C49 Rh6 C50 38.43(19) . . ?
O6 Rh6 C50 173.05(16) . . ?
O5 Rh6 C50 88.16(16) . . ?
C45 Rh6 C50 82.3(2) . . ?
C46 Rh6 C50 93.2(2) . . ?
C54 Rh7 C58 98.6(2) . . ?
C54 Rh7 C57 82.2(2) . . ?
C58 Rh7 C57 38.3(2) . . ?
C54 Rh7 C53 38.1(2) . . ?
C58 Rh7 C53 81.69(18) . . ?
C57 Rh7 C53 89.5(2) . . ?
C54 Rh7 O7 162.61(19) . . ?
C58 Rh7 O7 88.10(15) . . ?
C57 Rh7 O7 93.68(18) . . ?
C53 Rh7 O7 159.19(17) . . ?
C54 Rh7 O6 86.79(17) . . ?
C58 Rh7 O6 163.32(18) . . ?
C57 Rh7 O6 158.2(2) . . ?
C53 Rh7 O6 93.38(15) . . ?
O7 Rh7 O6 91.26(11) . . ?
C61 Rh8 O8 89.83(16) . . ?
C61 Rh8 C66 81.8(2) . . ?
O8 Rh8 C66 160.08(18) . . ?
C61 Rh8 C65 96.3(2) . . ?
O8 Rh8 C65 161.69(17) . . ?
C66 Rh8 C65 38.2(2) . . ?
C61 Rh8 O7 161.06(17) . . ?
O8 Rh8 O7 88.64(11) . . ?
C66 Rh8 O7 93.50(17) . . ?
C65 Rh8 O7 91.02(16) . . ?
C61 Rh8 C62 38.0(2) . . ?
O8 Rh8 C62 92.99(15) . . ?
C66 Rh8 C62 91.39(19) . . ?
C65 Rh8 C62 81.5(2) . . ?
O7 Rh8 C62 160.97(18) . . ?
O2 Si1 O1 112.20(14) . . ?
O2 Si1 C34 109.41(19) . . ?
O1 Si1 C34 108.65(18) . . ?
O2 Si1 C33 108.23(17) . . ?
O1 Si1 C33 109.32(18) . . ?
C34 Si1 C33 108.99(19) . . ?
O3 Si2 O4 111.57(15) . . ?
O3 Si2 C36 110.7(2) . . ?
O4 Si2 C36 109.3(2) . . ?
O3 Si2 C35 108.41(19) . . ?
O4 Si2 C35 110.4(2) . . ?
C36 Si2 C35 106.4(2) . . ?
O5 Si3 O7 111.65(16) . . ?
O5 Si3 C69 110.5(2) . . ?
O7 Si3 C69 109.6(2) . . ?
O5 Si3 C70 108.50(19) . . ?
O7 Si3 C70 110.0(2) . . ?
C69 Si3 C70 106.5(2) . . ?
O6 Si4 O8 111.93(16) . . ?
O6 Si4 C72 108.80(19) . . ?
O8 Si4 C72 109.04(18) . . ?
O6 Si4 C71 108.41(18) . . ?
O8 Si4 C71 109.63(18) . . ?
C72 Si4 C71 109.0(2) . . ?
Si1 O1 Rh4 118.68(15) . . ?
Si1 O1 Rh1 114.36(16) . . ?
Rh4 O1 Rh1 110.86(12) . . ?
Si1 O2 Rh2 121.30(15) . . ?
Si1 O2 Rh3 114.12(16) . . ?
Rh2 O2 Rh3 108.37(12) . . ?
Si2 O3 Rh2 120.95(15) . . ?
Si2 O3 Rh1 112.67(15) . . ?
Rh2 O3 Rh1 110.98(12) . . ?
Si2 O4 Rh4 119.73(15) . . ?
Si2 O4 Rh3 113.13(15) . . ?
Rh4 O4 Rh3 111.39(12) . . ?
Si3 O5 Rh6 122.83(15) . . ?
Si3 O5 Rh5 114.94(15) . . ?
Rh6 O5 Rh5 106.26(13) . . ?
Si4 O6 Rh6 121.63(15) . . ?
Si4 O6 Rh7 115.23(15) . . ?
Rh6 O6 Rh7 106.24(13) . . ?
Si3 O7 Rh8 115.28(15) . . ?
Si3 O7 Rh7 115.26(15) . . ?
Rh8 O7 Rh7 113.35(14) . . ?
Si4 O8 Rh8 115.51(14) . . ?
Si4 O8 Rh5 114.22(14) . . ?
Rh8 O8 Rh5 115.24(13) . . ?
C2 C1 C8 125.5(5) . . ?
C2 C1 Rh1 70.9(3) . . ?
C8 C1 Rh1 111.6(4) . . ?
C1 C2 C3 124.1(5) . . ?
C1 C2 Rh1 70.5(3) . . ?
C3 C2 Rh1 112.5(3) . . ?
C4 C3 C2 113.9(4) . . ?
C3 C4 C5 113.0(4) . . ?
C6 C5 C4 125.8(5) . . ?
C6 C5 Rh1 70.8(3) . . ?
C4 C5 Rh1 110.8(3) . . ?
C5 C6 C7 124.1(5) . . ?
C5 C6 Rh1 71.0(3) . . ?
C7 C6 Rh1 113.0(4) . . ?
C6 C7 C8 113.4(5) . . ?
C1 C8 C7 113.4(4) . . ?
C10 C9 C16 123.8(6) . . ?
C10 C9 Rh2 70.0(3) . . ?
C16 C9 Rh2 112.7(4) . . ?
C9 C10 C11 127.1(6) . . ?
C9 C10 Rh2 71.8(3) . . ?
C11 C10 Rh2 110.4(3) . . ?
C12 C11 C10 115.7(5) . . ?
C11 C12 C13 114.9(4) . . ?
C14 C13 C12 125.6(5) . . ?
C14 C13 Rh2 70.7(2) . . ?
C12 C13 Rh2 111.7(3) . . ?
C13 C14 C15 125.2(5) . . ?
C13 C14 Rh2 71.1(2) . . ?
C15 C14 Rh2 110.9(3) . . ?
C16 C15 C14 115.3(5) . . ?
C15 C16 C9 115.5(5) . . ?
C18 C17 C24 124.8(5) . . ?
C18 C17 Rh3 70.3(3) . . ?
C24 C17 Rh3 111.2(3) . . ?
C17 C18 C19 124.3(4) . . ?
C17 C18 Rh3 71.1(3) . . ?
C19 C18 Rh3 112.8(4) . . ?
C20 C19 C18 112.3(4) . . ?
C21 C20 C19 112.1(4) . . ?
C22 C21 C20 125.3(5) . . ?
C22 C21 Rh3 71.5(3) . . ?
C20 C21 Rh3 110.2(3) . . ?
C21 C22 C23 124.4(5) . . ?
C21 C22 Rh3 70.0(2) . . ?
C23 C22 Rh3 113.6(3) . . ?
C22 C23 C24 111.3(4) . . ?
C17 C24 C23 112.8(4) . . ?
C26 C25 C32 124.7(4) . . ?
C26 C25 Rh4 69.7(2) . . ?
C32 C25 Rh4 113.4(3) . . ?
C25 C26 C27 126.6(4) . . ?
C25 C26 Rh4 72.0(2) . . ?
C27 C26 Rh4 108.8(3) . . ?
C26 C27 C28 112.4(4) . . ?
C29 C28 C27 112.2(4) . . ?
C30 C29 C28 125.7(4) . . ?
C30 C29 Rh4 69.7(2) . . ?
C28 C29 Rh4 112.2(3) . . ?
C29 C30 C31 126.6(4) . . ?
C29 C30 Rh4 71.8(2) . . ?
C31 C30 Rh4 110.8(3) . . ?
C30 C31 C32 111.9(4) . . ?
C25 C32 C31 111.1(4) . . ?
C38 C37 C44 125.4(4) . . ?
C38 C37 Rh5 71.5(3) . . ?
C44 C37 Rh5 113.6(3) . . ?
C37 C38 C39 125.1(5) . . ?
C37 C38 Rh5 70.5(3) . . ?
C39 C38 Rh5 111.5(4) . . ?
C38 C39 C40 112.6(5) . . ?
C39 C40 C41 112.6(4) . . ?
C42 C41 C40 123.7(4) . . ?
C42 C41 Rh5 69.9(3) . . ?
C40 C41 Rh5 112.9(4) . . ?
C41 C42 C43 124.6(5) . . ?
C41 C42 Rh5 71.6(3) . . ?
C43 C42 Rh5 110.9(3) . . ?
C44 C43 C42 112.3(4) . . ?
C37 C44 C43 113.3(4) . . ?
C46 C45 C52 125.5(6) . . ?
C46 C45 Rh6 71.2(3) . . ?
C52 C45 Rh6 110.7(4) . . ?
C45 C46 C47 123.4(6) . . ?
C45 C46 Rh6 70.2(3) . . ?
C47 C46 Rh6 111.0(4) . . ?
C48 C47 C46 114.9(5) . . ?
C47 C48 C49 115.5(5) . . ?
C50 C49 C48 126.4(5) . . ?
C50 C49 Rh6 72.0(3) . . ?
C48 C49 Rh6 111.0(4) . . ?
C49 C50 C51 124.9(5) . . ?
C49 C50 Rh6 69.5(3) . . ?
C51 C50 Rh6 112.4(4) . . ?
C52 C51 C50 114.7(5) . . ?
C51 C52 C45 115.8(5) . . ?
C54 C53 C60 123.8(5) . . ?
C54 C53 Rh7 70.5(3) . . ?
C60 C53 Rh7 113.2(3) . . ?
C53 C54 C55 124.6(5) . . ?
C53 C54 Rh7 71.3(3) . . ?
C55 C54 Rh7 111.3(5) . . ?
C54 C55 C56 112.8(5) . . ?
C57 C56 C55 111.8(5) . . ?
C58 C57 C56 125.8(5) . . ?
C58 C57 Rh7 70.7(3) . . ?
C56 C57 Rh7 113.4(4) . . ?
C57 C58 C59 124.8(5) . . ?
C57 C58 Rh7 71.0(3) . . ?
C59 C58 Rh7 111.0(3) . . ?
C60 C59 C58 111.5(4) . . ?
C59 C60 C53 112.1(4) . . ?
C62 C61 C68 125.6(5) . . ?
C62 C61 Rh8 71.4(3) . . ?
C68 C61 Rh8 112.2(4) . . ?
C61 C62 C63 124.8(5) . . ?
C61 C62 Rh8 70.7(3) . . ?
C63 C62 Rh8 113.4(4) . . ?
C64 C63 C62 113.7(4) . . ?
C63 C64 C65 114.5(5) . . ?
C66 C65 C64 125.8(6) . . ?
C66 C65 Rh8 70.9(3) . . ?
C64 C65 Rh8 111.4(4) . . ?
C65 C66 C67 122.8(5) . . ?
C65 C66 Rh8 70.9(3) . . ?
C67 C66 Rh8 111.5(4) . . ?
C68 C67 C66 115.3(5) . . ?
C61 C68 C67 113.5(6) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.140

# Attachment 'cmpd1.CIF'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 685417'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H55 N2 Rh'
_chemical_formula_weight         630.74

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'
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   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.178(2)
_cell_length_b                   15.861(3)
_cell_length_c                   16.978(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.63(3)
_cell_angle_gamma                90.00
_cell_volume                     3272.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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  'Nonius Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14460
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.49
_reflns_number_total             7487
_reflns_number_gt                6309
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0450P)^2^+3.7275P] 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         7487
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.210221(14) 0.210522(11) 0.127921(11) 0.01740(7) Uani 1 1 d . . .
N1 N -0.08172(16) 0.22423(12) 0.15572(12) 0.0183(4) Uani 1 1 d . . .
N2 N -0.16828(15) 0.31862(12) 0.23965(11) 0.0164(4) Uani 1 1 d . . .
C1 C -0.15256(17) 0.24452(14) 0.21209(13) 0.0154(4) Uani 1 1 d . . .
C2 C 0.00572(18) 0.17723(14) 0.15121(13) 0.0151(4) Uani 1 1 d . . .
C3 C 0.07764(18) 0.14394(14) 0.21649(14) 0.0169(5) Uani 1 1 d . . .
C4 C 0.16524(19) 0.09207(14) 0.19978(15) 0.0199(5) Uani 1 1 d . . .
H4 H 0.2096 0.0689 0.2425 0.024 Uiso 1 1 calc R . .
C5 C 0.1910(2) 0.07229(15) 0.12172(16) 0.0236(5) Uani 1 1 d . . .
H5 H 0.2524 0.0374 0.1127 0.028 Uiso 1 1 calc R . .
C6 C 0.12538(19) 0.10441(15) 0.05776(15) 0.0212(5) Uani 1 1 d . . .
H6 H 0.1377 0.0871 0.0055 0.025 Uiso 1 1 calc R . .
C7 C 0.04163(18) 0.16214(14) 0.07125(14) 0.0181(5) Uani 1 1 d . . .
C8 C 0.05750(19) 0.16139(15) 0.30252(14) 0.0193(5) Uani 1 1 d . . .
H8 H -0.0163 0.1888 0.3039 0.023 Uiso 1 1 calc R . .
C9 C 0.0551(2) 0.08029(16) 0.35250(16) 0.0268(5) Uani 1 1 d . . .
H9A H 0.0075 0.0385 0.3250 0.040 Uiso 1 1 calc R . .
H9B H 0.0264 0.0933 0.4038 0.040 Uiso 1 1 calc R . .
H9C H 0.1298 0.0576 0.3605 0.040 Uiso 1 1 calc R . .
C10 C 0.1425(2) 0.22250(16) 0.33938(16) 0.0263(5) Uani 1 1 d . . .
H10A H 0.2164 0.1991 0.3354 0.040 Uiso 1 1 calc R . .
H10B H 0.1288 0.2312 0.3951 0.040 Uiso 1 1 calc R . .
H10C H 0.1370 0.2765 0.3114 0.040 Uiso 1 1 calc R . .
C11 C -0.0258(2) 0.20094(16) 0.00227(15) 0.0230(5) Uani 1 1 d . . .
H11 H -0.0484 0.2586 0.0188 0.028 Uiso 1 1 calc R . .
C12 C -0.1307(2) 0.1504(2) -0.01695(18) 0.0371(7) Uani 1 1 d . . .
H12A H -0.1115 0.0939 -0.0348 0.056 Uiso 1 1 calc R . .
H12B H -0.1756 0.1790 -0.0588 0.056 Uiso 1 1 calc R . .
H12C H -0.1724 0.1459 0.0304 0.056 Uiso 1 1 calc R . .
C13 C 0.0382(2) 0.21104(19) -0.07213(16) 0.0345(6) Uani 1 1 d . . .
H13A H 0.1113 0.2341 -0.0576 0.052 Uiso 1 1 calc R . .
H13B H -0.0017 0.2495 -0.1090 0.052 Uiso 1 1 calc R . .
H13C H 0.0457 0.1559 -0.0973 0.052 Uiso 1 1 calc R . .
C14 C -0.10181(17) 0.38808(14) 0.22139(13) 0.0159(4) Uani 1 1 d . . .
C15 C -0.03584(18) 0.42573(14) 0.28338(13) 0.0166(4) Uani 1 1 d . . .
C16 C 0.02783(19) 0.49567(14) 0.26639(14) 0.0195(5) Uani 1 1 d . . .
H16 H 0.0736 0.5208 0.3073 0.023 Uiso 1 1 calc R . .
C17 C 0.0256(2) 0.52920(15) 0.19095(15) 0.0215(5) Uani 1 1 d . . .
H17 H 0.0717 0.5755 0.1799 0.026 Uiso 1 1 calc R . .
C18 C -0.04435(19) 0.49486(14) 0.13148(14) 0.0198(5) Uani 1 1 d . . .
H18 H -0.0474 0.5194 0.0803 0.024 Uiso 1 1 calc R . .
C19 C -0.10991(18) 0.42526(14) 0.14538(14) 0.0170(4) Uani 1 1 d . . .
C20 C -0.04217(18) 0.39266(14) 0.36718(13) 0.0177(5) Uani 1 1 d . . .
H20 H -0.0448 0.3297 0.3644 0.021 Uiso 1 1 calc R . .
C21 C -0.1489(2) 0.42269(16) 0.40156(14) 0.0221(5) Uani 1 1 d . . .
H21A H -0.1475 0.4842 0.4067 0.033 Uiso 1 1 calc R . .
H21B H -0.1553 0.3972 0.4536 0.033 Uiso 1 1 calc R . .
H21C H -0.2119 0.4059 0.3663 0.033 Uiso 1 1 calc R . .
C22 C 0.0565(2) 0.41699(16) 0.42302(15) 0.0241(5) Uani 1 1 d . . .
H22A H 0.1248 0.4017 0.3990 0.036 Uiso 1 1 calc R . .
H22B H 0.0523 0.3869 0.4732 0.036 Uiso 1 1 calc R . .
H22C H 0.0554 0.4779 0.4326 0.036 Uiso 1 1 calc R . .
C23 C -0.19515(19) 0.39355(15) 0.08310(14) 0.0195(5) Uani 1 1 d . . .
H23 H -0.1967 0.3306 0.0867 0.023 Uiso 1 1 calc R . .
C24 C -0.3094(2) 0.42609(17) 0.10167(17) 0.0279(6) Uani 1 1 d . . .
H24A H -0.3246 0.4102 0.1557 0.042 Uiso 1 1 calc R . .
H24B H -0.3653 0.4012 0.0646 0.042 Uiso 1 1 calc R . .
H24C H -0.3114 0.4876 0.0966 0.042 Uiso 1 1 calc R . .
C25 C -0.1701(2) 0.41669(17) -0.00129(14) 0.0270(6) Uani 1 1 d . . .
H25A H -0.1765 0.4779 -0.0083 0.041 Uiso 1 1 calc R . .
H25B H -0.2226 0.3883 -0.0385 0.041 Uiso 1 1 calc R . .
H25C H -0.0952 0.3988 -0.0111 0.041 Uiso 1 1 calc R . .
C26 C -0.23831(19) 0.17703(15) 0.23074(15) 0.0216(5) Uani 1 1 d . . .
C27 C -0.3421(2) 0.1956(2) 0.1790(3) 0.0511(10) Uani 1 1 d . . .
H27A H -0.3989 0.1541 0.1897 0.077 Uiso 1 1 calc R . .
H27B H -0.3257 0.1923 0.1233 0.077 Uiso 1 1 calc R . .
H27C H -0.3686 0.2523 0.1906 0.077 Uiso 1 1 calc R . .
C28 C -0.2596(3) 0.1821(2) 0.3187(2) 0.0535(10) Uani 1 1 d . . .
H28A H -0.3196 0.1436 0.3300 0.080 Uiso 1 1 calc R . .
H28B H -0.2801 0.2399 0.3319 0.080 Uiso 1 1 calc R . .
H28C H -0.1928 0.1659 0.3502 0.080 Uiso 1 1 calc R . .
C29 C -0.2020(2) 0.08713(16) 0.21377(17) 0.0289(6) Uani 1 1 d . . .
H29A H -0.1328 0.0750 0.2443 0.043 Uiso 1 1 calc R . .
H29B H -0.1912 0.0812 0.1573 0.043 Uiso 1 1 calc R . .
H29C H -0.2587 0.0475 0.2288 0.043 Uiso 1 1 calc R . .
C30 C 0.2077(2) 0.33259(16) 0.07298(17) 0.0278(6) Uani 1 1 d . . .
H30 H 0.1496 0.3103 0.0393 0.033 Uiso 1 1 calc R . .
C31 C 0.1910(2) 0.34283(16) 0.15202(18) 0.0301(6) Uani 1 1 d . . .
H31 H 0.1207 0.3292 0.1696 0.036 Uiso 1 1 calc R . .
C32 C 0.2782(2) 0.37455(17) 0.21231(18) 0.0344(7) Uani 1 1 d . . .
H32A H 0.2505 0.3695 0.2657 0.041 Uiso 1 1 calc R . .
H32B H 0.2920 0.4350 0.2024 0.041 Uiso 1 1 calc R . .
C33 C 0.3865(2) 0.32616(18) 0.21013(17) 0.0336(6) Uani 1 1 d . . .
H33A H 0.4362 0.3571 0.1763 0.040 Uiso 1 1 calc R . .
H33B H 0.4223 0.3239 0.2641 0.040 Uiso 1 1 calc R . .
C34 C 0.37132(19) 0.23730(17) 0.17913(16) 0.0245(5) Uani 1 1 d . . .
H34 H 0.3571 0.1937 0.2155 0.029 Uiso 1 1 calc R . .
C35 C 0.37723(19) 0.21589(15) 0.09883(16) 0.0227(5) Uani 1 1 d . . .
H35 H 0.3710 0.1580 0.0848 0.027 Uiso 1 1 calc R . .
C36 C 0.3929(2) 0.27920(16) 0.03343(17) 0.0297(6) Uani 1 1 d . . .
H36A H 0.3793 0.2510 -0.0183 0.036 Uiso 1 1 calc R . .
H36B H 0.4701 0.2992 0.0372 0.036 Uiso 1 1 calc R . .
C37 C 0.3154(2) 0.35544(17) 0.03768(17) 0.0304(6) Uani 1 1 d . . .
H37A H 0.3527 0.4002 0.0701 0.036 Uiso 1 1 calc R . .
H37B H 0.2996 0.3782 -0.0161 0.036 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 0.01476(10) 0.01541(10) 0.02195(11) -0.00091(7) 0.00055(7) 0.00091(7)
N1 0.0169(9) 0.0187(10) 0.0195(10) 0.0016(8) 0.0022(8) 0.0030(7)
N2 0.0147(9) 0.0165(9) 0.0180(10) -0.0016(8) 0.0024(7) -0.0031(7)
C1 0.0121(10) 0.0177(11) 0.0161(11) 0.0015(8) -0.0014(8) 0.0000(8)
C2 0.0144(10) 0.0115(10) 0.0192(11) -0.0009(8) 0.0009(8) -0.0026(8)
C3 0.0166(10) 0.0134(10) 0.0203(12) -0.0001(9) -0.0007(9) -0.0020(8)
C4 0.0181(11) 0.0154(11) 0.0259(12) 0.0032(9) -0.0014(9) 0.0003(9)
C5 0.0196(11) 0.0118(11) 0.0396(15) -0.0014(10) 0.0022(10) 0.0051(9)
C6 0.0215(12) 0.0189(11) 0.0232(12) -0.0078(9) 0.0012(9) -0.0001(9)
C7 0.0167(11) 0.0176(11) 0.0196(11) -0.0037(9) -0.0011(9) -0.0008(9)
C8 0.0185(11) 0.0218(12) 0.0175(11) 0.0016(9) 0.0004(9) 0.0021(9)
C9 0.0305(13) 0.0247(13) 0.0250(13) 0.0054(10) 0.0007(11) -0.0022(10)
C10 0.0321(14) 0.0232(13) 0.0231(13) -0.0015(10) -0.0032(10) -0.0013(10)
C11 0.0218(12) 0.0280(13) 0.0184(12) -0.0034(10) -0.0041(9) 0.0034(10)
C12 0.0268(14) 0.0522(18) 0.0308(15) 0.0036(13) -0.0105(12) -0.0090(13)
C13 0.0342(15) 0.0467(18) 0.0225(14) 0.0040(12) 0.0009(11) 0.0006(13)
C14 0.0134(10) 0.0149(11) 0.0195(11) -0.0014(8) 0.0027(8) 0.0010(8)
C15 0.0155(10) 0.0164(11) 0.0180(11) -0.0023(9) 0.0022(8) 0.0018(8)
C16 0.0185(11) 0.0174(11) 0.0224(12) -0.0040(9) 0.0000(9) -0.0014(9)
C17 0.0219(12) 0.0169(11) 0.0261(13) -0.0003(9) 0.0037(10) -0.0047(9)
C18 0.0224(11) 0.0183(11) 0.0189(12) 0.0021(9) 0.0036(9) -0.0004(9)
C19 0.0160(10) 0.0166(11) 0.0185(11) -0.0009(9) 0.0022(9) 0.0015(8)
C20 0.0197(11) 0.0162(11) 0.0171(11) -0.0004(9) 0.0008(9) 0.0002(9)
C21 0.0249(12) 0.0237(12) 0.0182(12) 0.0001(9) 0.0050(9) 0.0045(10)
C22 0.0258(12) 0.0231(12) 0.0227(13) -0.0017(10) -0.0043(10) 0.0002(10)
C23 0.0195(11) 0.0187(11) 0.0198(12) 0.0010(9) -0.0025(9) 0.0001(9)
C24 0.0212(12) 0.0294(14) 0.0327(14) 0.0012(11) -0.0017(10) 0.0006(10)
C25 0.0333(14) 0.0283(13) 0.0188(12) 0.0009(10) -0.0039(10) -0.0021(11)
C26 0.0190(11) 0.0192(12) 0.0270(13) -0.0018(10) 0.0059(10) -0.0052(9)
C27 0.0167(13) 0.0319(16) 0.103(3) 0.0179(17) -0.0134(16) -0.0074(12)
C28 0.074(2) 0.0444(19) 0.047(2) -0.0147(16) 0.0394(18) -0.0347(18)
C29 0.0254(13) 0.0193(12) 0.0411(16) 0.0023(11) -0.0041(11) -0.0063(10)
C30 0.0290(13) 0.0168(12) 0.0372(15) 0.0040(11) -0.0014(11) 0.0010(10)
C31 0.0227(13) 0.0163(12) 0.0518(18) -0.0116(12) 0.0059(12) 0.0039(10)
C32 0.0448(16) 0.0232(13) 0.0369(16) -0.0113(12) 0.0156(13) -0.0133(12)
C33 0.0338(15) 0.0345(15) 0.0317(15) -0.0040(12) -0.0044(12) -0.0124(12)
C34 0.0153(11) 0.0298(13) 0.0279(13) 0.0038(11) -0.0029(10) -0.0052(10)
C35 0.0153(11) 0.0213(12) 0.0319(14) -0.0011(10) 0.0044(10) -0.0017(9)
C36 0.0322(14) 0.0267(14) 0.0315(15) -0.0013(11) 0.0120(11) -0.0037(11)
C37 0.0383(15) 0.0251(13) 0.0282(14) 0.0045(11) 0.0065(12) -0.0025(11)

_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 C35 2.125(2) . ?
Rh1 C34 2.138(2) . ?
Rh1 C30 2.148(2) . ?
Rh1 C31 2.154(2) . ?
Rh1 C5 2.207(2) . ?
Rh1 C6 2.272(2) . ?
Rh1 C4 2.324(2) . ?
Rh1 C7 2.341(2) . ?
Rh1 C3 2.508(2) . ?
Rh1 C2 2.600(2) . ?
N1 C2 1.306(3) . ?
N1 C1 1.367(3) . ?
N2 C1 1.284(3) . ?
N2 C14 1.413(3) . ?
C1 C26 1.542(3) . ?
C2 C3 1.467(3) . ?
C2 C7 1.472(3) . ?
C3 C4 1.391(3) . ?
C3 C8 1.522(3) . ?
C4 C5 1.416(4) . ?
C5 C6 1.403(3) . ?
C6 C7 1.400(3) . ?
C7 C11 1.518(3) . ?
C8 C10 1.523(3) . ?
C8 C9 1.542(3) . ?
C11 C12 1.526(4) . ?
C11 C13 1.534(4) . ?
C14 C15 1.415(3) . ?
C14 C19 1.417(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.523(3) . ?
C16 C17 1.386(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.391(3) . ?
C19 C23 1.520(3) . ?
C20 C22 1.532(3) . ?
C20 C21 1.533(3) . ?
C23 C25 1.528(3) . ?
C23 C24 1.536(3) . ?
C26 C27 1.522(4) . ?
C26 C29 1.526(4) . ?
C26 C28 1.533(4) . ?
C30 C31 1.380(4) . ?
C30 C37 1.520(4) . ?
C31 C32 1.514(4) . ?
C32 C33 1.528(4) . ?
C33 C34 1.512(4) . ?
C34 C35 1.411(4) . ?
C35 C36 1.518(4) . ?
C36 C37 1.538(4) . ?

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
C35 Rh1 C34 38.67(10) . . ?
C35 Rh1 C30 81.39(10) . . ?
C34 Rh1 C30 89.13(10) . . ?
C35 Rh1 C31 97.02(10) . . ?
C34 Rh1 C31 80.63(10) . . ?
C30 Rh1 C31 37.41(11) . . ?
C35 Rh1 C5 97.41(9) . . ?
C34 Rh1 C5 107.98(10) . . ?
C30 Rh1 C5 151.17(10) . . ?
C31 Rh1 C5 164.73(11) . . ?
C35 Rh1 C6 108.54(9) . . ?
C34 Rh1 C6 137.35(10) . . ?
C30 Rh1 C6 116.52(10) . . ?
C31 Rh1 C6 140.36(9) . . ?
C5 Rh1 C6 36.46(9) . . ?
C35 Rh1 C4 114.53(9) . . ?
C34 Rh1 C4 100.83(9) . . ?
C30 Rh1 C4 163.53(10) . . ?
C31 Rh1 C4 130.98(11) . . ?
C5 Rh1 C4 36.31(9) . . ?
C6 Rh1 C4 64.02(9) . . ?
C35 Rh1 C7 138.17(9) . . ?
C34 Rh1 C7 172.23(9) . . ?
C30 Rh1 C7 97.42(9) . . ?
C31 Rh1 C7 107.13(9) . . ?
C5 Rh1 C7 64.34(8) . . ?
C6 Rh1 C7 35.30(8) . . ?
C4 Rh1 C7 73.80(8) . . ?
C35 Rh1 C3 144.91(9) . . ?
C34 Rh1 C3 116.67(9) . . ?
C30 Rh1 C3 130.38(9) . . ?
C31 Rh1 C3 102.39(10) . . ?
C5 Rh1 C3 62.60(9) . . ?
C6 Rh1 C3 73.37(8) . . ?
C4 Rh1 C3 33.17(8) . . ?
C7 Rh1 C3 61.79(8) . . ?
C35 Rh1 C2 169.57(8) . . ?
C34 Rh1 C2 147.31(9) . . ?
C30 Rh1 C2 105.17(9) . . ?
C31 Rh1 C2 93.00(9) . . ?
C5 Rh1 C2 72.89(8) . . ?
C6 Rh1 C2 61.40(8) . . ?
C4 Rh1 C2 59.75(8) . . ?
C7 Rh1 C2 34.15(8) . . ?
C3 Rh1 C2 33.31(7) . . ?
C2 N1 C1 136.8(2) . . ?
C1 N2 C14 122.2(2) . . ?
N2 C1 N1 125.9(2) . . ?
N2 C1 C26 116.2(2) . . ?
N1 C1 C26 116.5(2) . . ?
N1 C2 C3 127.7(2) . . ?
N1 C2 C7 116.0(2) . . ?
C3 C2 C7 116.12(19) . . ?
N1 C2 Rh1 133.26(16) . . ?
C3 C2 Rh1 69.89(12) . . ?
C7 C2 Rh1 63.22(12) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 C8 118.4(2) . . ?
C2 C3 C8 122.3(2) . . ?
C4 C3 Rh1 66.14(13) . . ?
C2 C3 Rh1 76.80(13) . . ?
C8 C3 Rh1 130.39(15) . . ?
C3 C4 C5 122.7(2) . . ?
C3 C4 Rh1 80.69(14) . . ?
C5 C4 Rh1 67.32(13) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 Rh1 74.31(13) . . ?
C4 C5 Rh1 76.37(14) . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 Rh1 75.02(13) . . ?
C5 C6 Rh1 69.23(13) . . ?
C6 C7 C2 121.3(2) . . ?
C6 C7 C11 120.2(2) . . ?
C2 C7 C11 117.9(2) . . ?
C6 C7 Rh1 69.67(13) . . ?
C2 C7 Rh1 82.63(12) . . ?
C11 C7 Rh1 127.01(16) . . ?
C3 C8 C10 111.3(2) . . ?
C3 C8 C9 112.7(2) . . ?
C10 C8 C9 109.93(19) . . ?
C7 C11 C12 110.9(2) . . ?
C7 C11 C13 113.5(2) . . ?
C12 C11 C13 109.9(2) . . ?
N2 C14 C15 118.2(2) . . ?
N2 C14 C19 121.10(19) . . ?
C15 C14 C19 120.4(2) . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 C20 121.9(2) . . ?
C14 C15 C20 119.3(2) . . ?
C17 C16 C15 121.2(2) . . ?
C16 C17 C18 119.7(2) . . ?
C17 C18 C19 121.3(2) . . ?
C18 C19 C14 118.5(2) . . ?
C18 C19 C23 121.2(2) . . ?
C14 C19 C23 120.1(2) . . ?
C15 C20 C22 114.0(2) . . ?
C15 C20 C21 110.05(18) . . ?
C22 C20 C21 109.7(2) . . ?
C19 C23 C25 113.9(2) . . ?
C19 C23 C24 109.5(2) . . ?
C25 C23 C24 110.4(2) . . ?
C27 C26 C29 108.2(2) . . ?
C27 C26 C28 111.5(3) . . ?
C29 C26 C28 107.5(2) . . ?
C27 C26 C1 107.2(2) . . ?
C29 C26 C1 113.7(2) . . ?
C28 C26 C1 108.8(2) . . ?
C31 C30 C37 122.7(2) . . ?
C31 C30 Rh1 71.50(15) . . ?
C37 C30 Rh1 113.42(17) . . ?
C30 C31 C32 123.8(3) . . ?
C30 C31 Rh1 71.09(14) . . ?
C32 C31 Rh1 111.85(18) . . ?
C31 C32 C33 112.7(2) . . ?
C34 C33 C32 113.0(2) . . ?
C35 C34 C33 123.2(2) . . ?
C35 C34 Rh1 70.18(14) . . ?
C33 C34 Rh1 114.56(18) . . ?
C34 C35 C36 124.3(2) . . ?
C34 C35 Rh1 71.15(14) . . ?
C36 C35 Rh1 111.29(17) . . ?
C35 C36 C37 112.3(2) . . ?
C30 C37 C36 112.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.078

# Attachment 'cmpd2.CIF'

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 685418'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H60 N3 Rh'
_chemical_formula_weight         673.81

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'
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

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

_cell_length_a                   10.163(2)
_cell_length_b                   10.502(2)
_cell_length_c                   19.025(4)
_cell_angle_alpha                102.33(3)
_cell_angle_beta                 98.74(3)
_cell_angle_gamma                108.69(3)
_cell_volume                     1825.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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  'Nonius Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13308
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         26.40
_reflns_number_total             7394
_reflns_number_gt                6534
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
The largest residual electron density peak (2.489 e-/A3) in the final
difference map of the crystal structure resides close to Rh(1).
;

_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^)+(0.0572P)^2^+1.7978P] 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         7394
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Rh1 Rh 0.174964(19) 0.74012(2) 0.826849(11) 0.02499(8) Uani 1 1 d . . .
N1 N -0.1652(2) 0.5043(2) 0.68661(11) 0.0183(4) Uani 1 1 d . . .
N2 N -0.3805(2) 0.4331(2) 0.72516(11) 0.0175(4) Uani 1 1 d . . .
N3 N -0.3154(2) 0.2656(2) 0.65349(12) 0.0205(4) Uani 1 1 d . . .
C1 C -0.2868(2) 0.4039(2) 0.69236(12) 0.0164(5) Uani 1 1 d . . .
C2 C -0.0308(2) 0.5400(2) 0.71804(13) 0.0193(5) Uani 1 1 d . . .
C3 C 0.0700(3) 0.6563(3) 0.69803(14) 0.0235(5) Uani 1 1 d . . .
C4 C 0.2165(3) 0.6833(3) 0.71335(16) 0.0302(6) Uani 1 1 d . . .
H4 H 0.2764 0.7449 0.6915 0.036 Uiso 1 1 calc R . .
C5 C 0.2763(3) 0.6199(3) 0.76100(17) 0.0324(6) Uani 1 1 d . . .
H5 H 0.3768 0.6428 0.7742 0.039 Uiso 1 1 calc R . .
C6 C 0.1833(3) 0.5212(3) 0.78885(16) 0.0304(6) Uani 1 1 d . . .
H6 H 0.2238 0.4764 0.8196 0.036 Uiso 1 1 calc R . .
C7 C 0.0351(3) 0.4861(3) 0.77352(14) 0.0241(5) Uani 1 1 d . . .
C8 C 0.0041(3) 0.7277(3) 0.64890(15) 0.0279(6) Uani 1 1 d . . .
H8 H -0.0832 0.7345 0.6650 0.033 Uiso 1 1 calc R . .
C9 C 0.1035(3) 0.8765(3) 0.65493(19) 0.0414(7) Uani 1 1 d . . .
H9A H 0.1371 0.9316 0.7071 0.062 Uiso 1 1 calc R . .
H9B H 0.0513 0.9207 0.6268 0.062 Uiso 1 1 calc R . .
H9C H 0.1857 0.8723 0.6348 0.062 Uiso 1 1 calc R . .
C10 C -0.0436(3) 0.6387(3) 0.56804(16) 0.0373(7) Uani 1 1 d . . .
H10A H 0.0404 0.6336 0.5500 0.056 Uiso 1 1 calc R . .
H10B H -0.0939 0.6813 0.5378 0.056 Uiso 1 1 calc R . .
H10C H -0.1078 0.5441 0.5645 0.056 Uiso 1 1 calc R . .
C11 C -0.0517(3) 0.3824(3) 0.80945(16) 0.0307(6) Uani 1 1 d . . .
H11 H -0.1553 0.3614 0.7890 0.037 Uiso 1 1 calc R . .
C12 C -0.0185(4) 0.4438(4) 0.89361(18) 0.0459(8) Uani 1 1 d . . .
H12A H -0.0769 0.3752 0.9150 0.069 Uiso 1 1 calc R . .
H12B H -0.0404 0.5292 0.9048 0.069 Uiso 1 1 calc R . .
H12C H 0.0830 0.4661 0.9149 0.069 Uiso 1 1 calc R . .
C13 C -0.0257(5) 0.2452(4) 0.7920(2) 0.0559(10) Uani 1 1 d . . .
H13A H -0.0581 0.2002 0.7385 0.084 Uiso 1 1 calc R . .
H13B H -0.0790 0.1830 0.8181 0.084 Uiso 1 1 calc R . .
H13C H 0.0767 0.2642 0.8082 0.084 Uiso 1 1 calc R . .
C14 C -0.3567(2) 0.5734(2) 0.76050(13) 0.0179(5) Uani 1 1 d . . .
C15 C -0.3454(2) 0.6129(3) 0.83748(14) 0.0212(5) Uani 1 1 d . . .
C16 C -0.3251(3) 0.7510(3) 0.87338(14) 0.0272(6) Uani 1 1 d . . .
H16 H -0.3158 0.7781 0.9254 0.033 Uiso 1 1 calc R . .
C17 C -0.3185(3) 0.8485(3) 0.83411(16) 0.0302(6) Uani 1 1 d . . .
H17 H -0.3005 0.9430 0.8593 0.036 Uiso 1 1 calc R . .
C18 C -0.3380(3) 0.8079(3) 0.75805(16) 0.0268(6) Uani 1 1 d . . .
H18 H -0.3361 0.8752 0.7314 0.032 Uiso 1 1 calc R . .
C19 C -0.3604(3) 0.6712(3) 0.71918(14) 0.0206(5) Uani 1 1 d . . .
C20 C -0.3642(3) 0.5020(3) 0.87907(14) 0.0277(6) Uani 1 1 d . . .
H20 H -0.3165 0.4378 0.8583 0.033 Uiso 1 1 calc R . .
C21 C -0.2981(4) 0.5611(4) 0.96271(16) 0.0410(8) Uani 1 1 d . . .
H21A H -0.1977 0.6215 0.9714 0.062 Uiso 1 1 calc R . .
H21B H -0.3039 0.4837 0.9847 0.062 Uiso 1 1 calc R . .
H21C H -0.3505 0.6157 0.9855 0.062 Uiso 1 1 calc R . .
C22 C -0.5232(3) 0.4155(3) 0.86533(17) 0.0342(6) Uani 1 1 d . . .
H22A H -0.5724 0.4760 0.8857 0.051 Uiso 1 1 calc R . .
H22B H -0.5349 0.3404 0.8896 0.051 Uiso 1 1 calc R . .
H22C H -0.5642 0.3747 0.8119 0.051 Uiso 1 1 calc R . .
C23 C -0.3983(3) 0.6250(3) 0.63516(14) 0.0234(5) Uani 1 1 d . . .
H23 H -0.3454 0.5630 0.6188 0.028 Uiso 1 1 calc R . .
C24 C -0.3575(3) 0.7467(3) 0.60048(17) 0.0343(6) Uani 1 1 d . . .
H24A H -0.4171 0.8025 0.6104 0.051 Uiso 1 1 calc R . .
H24B H -0.3727 0.7098 0.5468 0.051 Uiso 1 1 calc R . .
H24C H -0.2566 0.8059 0.6220 0.051 Uiso 1 1 calc R . .
C25 C -0.5589(3) 0.5395(3) 0.60573(15) 0.0284(6) Uani 1 1 d . . .
H25A H -0.5868 0.4652 0.6302 0.043 Uiso 1 1 calc R . .
H25B H -0.5797 0.4977 0.5522 0.043 Uiso 1 1 calc R . .
H25C H -0.6128 0.6009 0.6160 0.043 Uiso 1 1 calc R . .
C26 C -0.2424(3) 0.2379(3) 0.59393(15) 0.0258(5) Uani 1 1 d . . .
H26 H -0.1468 0.3154 0.6077 0.031 Uiso 1 1 calc R . .
C27 C -0.2159(4) 0.1004(3) 0.5847(2) 0.0473(8) Uani 1 1 d . . .
H27A H -0.1837 0.0897 0.6336 0.071 Uiso 1 1 calc R . .
H27B H -0.1422 0.1016 0.5567 0.071 Uiso 1 1 calc R . .
H27C H -0.3048 0.0217 0.5578 0.071 Uiso 1 1 calc R . .
C28 C -0.3229(3) 0.2412(3) 0.52052(16) 0.0351(7) Uani 1 1 d . . .
H28A H -0.4147 0.1624 0.5035 0.053 Uiso 1 1 calc R . .
H28B H -0.2660 0.2341 0.4837 0.053 Uiso 1 1 calc R . .
H28C H -0.3398 0.3294 0.5271 0.053 Uiso 1 1 calc R . .
C29 C -0.4515(3) 0.1540(3) 0.65071(15) 0.0266(6) Uani 1 1 d . . .
H29 H -0.4528 0.0668 0.6163 0.032 Uiso 1 1 calc R . .
C30 C -0.4533(3) 0.1241(3) 0.72582(17) 0.0338(6) Uani 1 1 d . . .
H30A H -0.3679 0.1046 0.7430 0.051 Uiso 1 1 calc R . .
H30B H -0.5390 0.0428 0.7208 0.051 Uiso 1 1 calc R . .
H30C H -0.4543 0.2058 0.7617 0.051 Uiso 1 1 calc R . .
C31 C -0.5883(3) 0.1744(3) 0.61884(16) 0.0309(6) Uani 1 1 d . . .
H31A H -0.6041 0.2455 0.6557 0.046 Uiso 1 1 calc R . .
H31B H -0.6697 0.0857 0.6063 0.046 Uiso 1 1 calc R . .
H31C H -0.5789 0.2052 0.5741 0.046 Uiso 1 1 calc R . .
C32 C 0.0487(3) 0.8136(3) 0.89523(18) 0.0388(8) Uani 1 1 d . . .
H32 H -0.0239 0.7234 0.8739 0.047 Uiso 1 1 calc R . .
C33 C 0.0869(3) 0.8997(3) 0.84968(18) 0.0385(7) Uani 1 1 d . . .
H33 H 0.0368 0.8656 0.7990 0.046 Uiso 1 1 calc R . .
C34 C 0.2036(4) 1.0453(3) 0.8753(2) 0.0470(8) Uani 1 1 d . . .
H34A H 0.2190 1.0799 0.8316 0.056 Uiso 1 1 calc R . .
H34B H 0.1711 1.1100 0.9079 0.056 Uiso 1 1 calc R . .
C35 C 0.3446(3) 1.0473(3) 0.9170(2) 0.0433(8) Uani 1 1 d . . .
H35A H 0.3499 1.0731 0.9708 0.052 Uiso 1 1 calc R . .
H35B H 0.4243 1.1201 0.9074 0.052 Uiso 1 1 calc R . .
C36 C 0.3631(3) 0.9067(3) 0.89465(17) 0.0327(6) Uani 1 1 d . . .
H36 H 0.4048 0.8879 0.8541 0.039 Uiso 1 1 calc R . .
C37 C 0.3207(3) 0.8043(3) 0.93181(16) 0.0321(6) Uani 1 1 d . . .
H37 H 0.3395 0.7211 0.9160 0.039 Uiso 1 1 calc R . .
C38 C 0.2473(4) 0.8155(4) 0.99510(18) 0.0434(8) Uani 1 1 d . . .
H38A H 0.3168 0.8857 1.0397 0.052 Uiso 1 1 calc R . .
H38B H 0.2160 0.7241 1.0063 0.052 Uiso 1 1 calc R . .
C39 C 0.1182(3) 0.8573(4) 0.97800(18) 0.0451(8) Uani 1 1 d . . .
H39A H 0.1486 0.9602 0.9974 0.054 Uiso 1 1 calc R . .
H39B H 0.0464 0.8138 1.0040 0.054 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 0.01221(11) 0.02429(12) 0.03066(13) -0.00369(8) 0.00111(8) 0.00565(8)
N1 0.0147(10) 0.0159(10) 0.0222(10) 0.0033(8) 0.0045(8) 0.0042(8)
N2 0.0159(10) 0.0175(10) 0.0182(10) 0.0058(8) 0.0034(8) 0.0046(8)
N3 0.0178(10) 0.0149(10) 0.0261(11) 0.0038(8) 0.0051(8) 0.0037(8)
C1 0.0147(11) 0.0148(11) 0.0172(11) 0.0047(9) -0.0003(9) 0.0038(9)
C2 0.0160(12) 0.0166(11) 0.0225(12) -0.0007(9) 0.0057(9) 0.0059(9)
C3 0.0189(12) 0.0203(12) 0.0248(13) -0.0009(10) 0.0066(10) 0.0028(10)
C4 0.0196(13) 0.0261(14) 0.0352(15) -0.0051(11) 0.0121(11) 0.0019(11)
C5 0.0136(12) 0.0328(15) 0.0415(16) -0.0090(12) 0.0042(11) 0.0098(11)
C6 0.0213(13) 0.0256(14) 0.0362(15) -0.0047(11) -0.0036(11) 0.0114(11)
C7 0.0183(12) 0.0199(12) 0.0278(13) -0.0008(10) -0.0011(10) 0.0066(10)
C8 0.0232(13) 0.0239(13) 0.0321(14) 0.0083(11) 0.0090(11) 0.0015(11)
C9 0.0373(17) 0.0304(16) 0.0491(19) 0.0152(14) 0.0123(14) -0.0007(13)
C10 0.0362(16) 0.0371(16) 0.0302(15) 0.0126(13) 0.0099(12) -0.0005(13)
C11 0.0231(14) 0.0293(14) 0.0349(15) 0.0124(12) -0.0047(11) 0.0062(11)
C12 0.0376(18) 0.057(2) 0.0410(18) 0.0185(16) 0.0073(14) 0.0127(16)
C13 0.073(3) 0.0358(19) 0.066(2) 0.0262(18) 0.016(2) 0.0217(18)
C14 0.0104(11) 0.0201(12) 0.0197(11) 0.0021(9) 0.0027(9) 0.0038(9)
C15 0.0123(11) 0.0282(13) 0.0216(12) 0.0037(10) 0.0028(9) 0.0082(10)
C16 0.0192(13) 0.0351(15) 0.0211(12) -0.0041(11) 0.0028(10) 0.0105(11)
C17 0.0247(14) 0.0221(13) 0.0363(15) -0.0059(11) 0.0063(11) 0.0083(11)
C18 0.0248(13) 0.0207(13) 0.0360(15) 0.0068(11) 0.0083(11) 0.0101(11)
C19 0.0160(12) 0.0211(12) 0.0249(13) 0.0049(10) 0.0053(9) 0.0078(10)
C20 0.0240(13) 0.0431(16) 0.0212(13) 0.0111(11) 0.0066(10) 0.0171(12)
C21 0.0394(17) 0.066(2) 0.0239(14) 0.0140(14) 0.0076(13) 0.0271(16)
C22 0.0277(15) 0.0451(17) 0.0371(16) 0.0225(14) 0.0131(12) 0.0135(13)
C23 0.0284(14) 0.0243(13) 0.0235(12) 0.0100(10) 0.0080(10) 0.0145(11)
C24 0.0398(17) 0.0335(15) 0.0381(16) 0.0210(13) 0.0103(13) 0.0168(13)
C25 0.0304(15) 0.0303(14) 0.0226(13) 0.0062(11) 0.0018(11) 0.0115(12)
C26 0.0228(13) 0.0196(12) 0.0304(14) -0.0009(10) 0.0057(11) 0.0073(10)
C27 0.056(2) 0.0342(17) 0.058(2) 0.0050(15) 0.0183(17) 0.0287(16)
C28 0.0349(16) 0.0348(16) 0.0292(14) 0.0062(12) 0.0103(12) 0.0051(13)
C29 0.0240(13) 0.0156(12) 0.0338(14) 0.0048(10) 0.0052(11) 0.0012(10)
C30 0.0342(16) 0.0235(14) 0.0434(17) 0.0165(12) 0.0088(13) 0.0056(12)
C31 0.0190(13) 0.0262(14) 0.0360(15) 0.0071(12) 0.0008(11) -0.0032(11)
C32 0.0170(13) 0.0437(18) 0.0422(17) -0.0134(14) 0.0027(12) 0.0120(12)
C33 0.0290(15) 0.0396(17) 0.0395(17) -0.0098(13) -0.0045(13) 0.0220(13)
C34 0.0414(19) 0.0312(16) 0.057(2) -0.0076(15) -0.0017(16) 0.0181(14)
C35 0.0302(16) 0.0262(15) 0.057(2) -0.0055(14) -0.0035(14) 0.0061(13)
C36 0.0153(13) 0.0304(15) 0.0381(15) -0.0074(12) -0.0014(11) 0.0044(11)
C37 0.0216(13) 0.0300(15) 0.0312(14) -0.0078(11) -0.0060(11) 0.0079(11)
C38 0.0380(18) 0.0483(19) 0.0327(16) -0.0043(14) 0.0015(13) 0.0144(15)
C39 0.0349(17) 0.052(2) 0.0380(17) -0.0075(15) 0.0113(14) 0.0139(15)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C37 2.126(3) . ?
Rh1 C36 2.126(3) . ?
Rh1 C33 2.137(3) . ?
Rh1 C32 2.156(3) . ?
Rh1 C5 2.185(3) . ?
Rh1 C4 2.255(3) . ?
Rh1 C6 2.291(3) . ?
Rh1 C3 2.367(3) . ?
Rh1 C7 2.478(3) . ?
N1 C2 1.300(3) . ?
N1 C1 1.381(3) . ?
N2 C1 1.294(3) . ?
N2 C14 1.408(3) . ?
N3 C1 1.395(3) . ?
N3 C26 1.474(3) . ?
N3 C29 1.484(3) . ?
C2 C7 1.472(3) . ?
C2 C3 1.483(4) . ?
C3 C4 1.394(4) . ?
C3 C8 1.522(4) . ?
C4 C5 1.409(4) . ?
C5 C6 1.417(4) . ?
C6 C7 1.398(4) . ?
C7 C11 1.522(4) . ?
C8 C10 1.531(4) . ?
C8 C9 1.534(4) . ?
C11 C13 1.524(5) . ?
C11 C12 1.532(4) . ?
C14 C15 1.410(3) . ?
C14 C19 1.426(3) . ?
C15 C16 1.398(4) . ?
C15 C20 1.522(4) . ?
C16 C17 1.381(4) . ?
C17 C18 1.382(4) . ?
C18 C19 1.395(4) . ?
C19 C23 1.517(3) . ?
C20 C22 1.527(4) . ?
C20 C21 1.535(4) . ?
C23 C24 1.531(4) . ?
C23 C25 1.533(4) . ?
C26 C28 1.521(4) . ?
C26 C27 1.532(4) . ?
C29 C30 1.529(4) . ?
C29 C31 1.529(4) . ?
C32 C33 1.390(5) . ?
C32 C39 1.528(4) . ?
C33 C34 1.525(5) . ?
C34 C35 1.519(5) . ?
C35 C36 1.527(4) . ?
C36 C37 1.401(4) . ?
C37 C38 1.513(4) . ?
C38 C39 1.523(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 Rh1 C36 38.46(12) . . ?
C37 Rh1 C33 96.75(12) . . ?
C36 Rh1 C33 81.38(11) . . ?
C37 Rh1 C32 81.10(11) . . ?
C36 Rh1 C32 90.05(11) . . ?
C33 Rh1 C32 37.79(13) . . ?
C37 Rh1 C5 99.43(11) . . ?
C36 Rh1 C5 98.43(11) . . ?
C33 Rh1 C5 153.26(14) . . ?
C32 Rh1 C5 167.01(13) . . ?
C37 Rh1 C4 128.33(11) . . ?
C36 Rh1 C4 106.70(11) . . ?
C33 Rh1 C4 117.26(13) . . ?
C32 Rh1 C4 148.48(12) . . ?
C5 Rh1 C4 36.95(11) . . ?
C37 Rh1 C6 96.76(11) . . ?
C36 Rh1 C6 118.64(10) . . ?
C33 Rh1 C6 159.28(11) . . ?
C32 Rh1 C6 130.21(13) . . ?
C5 Rh1 C6 36.82(11) . . ?
C4 Rh1 C6 64.58(11) . . ?
C37 Rh1 C3 163.10(10) . . ?
C36 Rh1 C3 134.45(11) . . ?
C33 Rh1 C3 96.47(11) . . ?
C32 Rh1 C3 115.75(10) . . ?
C5 Rh1 C3 64.50(10) . . ?
C4 Rh1 C3 35.01(9) . . ?
C6 Rh1 C3 73.72(10) . . ?
C37 Rh1 C7 117.24(11) . . ?
C36 Rh1 C7 150.23(10) . . ?
C33 Rh1 C7 125.49(11) . . ?
C32 Rh1 C7 104.17(11) . . ?
C5 Rh1 C7 63.92(10) . . ?
C4 Rh1 C7 74.31(10) . . ?
C6 Rh1 C7 33.79(9) . . ?
C3 Rh1 C7 61.94(9) . . ?
C2 N1 C1 131.6(2) . . ?
C1 N2 C14 119.7(2) . . ?
C1 N3 C26 119.1(2) . . ?
C1 N3 C29 119.9(2) . . ?
C26 N3 C29 117.0(2) . . ?
N2 C1 N1 123.6(2) . . ?
N2 C1 N3 119.2(2) . . ?
N1 C1 N3 116.8(2) . . ?
N1 C2 C7 129.1(2) . . ?
N1 C2 C3 115.6(2) . . ?
C7 C2 C3 115.2(2) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 C8 121.3(2) . . ?
C2 C3 C8 116.6(2) . . ?
C4 C3 Rh1 68.11(16) . . ?
C2 C3 Rh1 84.14(15) . . ?
C8 C3 Rh1 128.21(18) . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 Rh1 76.88(16) . . ?
C5 C4 Rh1 68.84(16) . . ?
C4 C5 C6 118.5(2) . . ?
C4 C5 Rh1 74.20(15) . . ?
C6 C5 Rh1 75.66(16) . . ?
C7 C6 C5 123.6(3) . . ?
C7 C6 Rh1 80.46(16) . . ?
C5 C6 Rh1 67.53(15) . . ?
C6 C7 C2 118.5(2) . . ?
C6 C7 C11 118.1(2) . . ?
C2 C7 C11 123.0(2) . . ?
C6 C7 Rh1 65.75(15) . . ?
C2 C7 Rh1 80.35(15) . . ?
C11 C7 Rh1 129.13(18) . . ?
C3 C8 C10 110.4(2) . . ?
C3 C8 C9 113.5(2) . . ?
C10 C8 C9 109.9(2) . . ?
C7 C11 C13 111.7(3) . . ?
C7 C11 C12 111.5(2) . . ?
C13 C11 C12 109.5(3) . . ?
N2 C14 C15 118.6(2) . . ?
N2 C14 C19 121.4(2) . . ?
C15 C14 C19 119.6(2) . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 C20 121.2(2) . . ?
C14 C15 C20 119.1(2) . . ?
C17 C16 C15 120.8(2) . . ?
C16 C17 C18 119.7(2) . . ?
C17 C18 C19 122.0(3) . . ?
C18 C19 C14 118.1(2) . . ?
C18 C19 C23 120.9(2) . . ?
C14 C19 C23 120.9(2) . . ?
C15 C20 C22 109.5(2) . . ?
C15 C20 C21 114.1(3) . . ?
C22 C20 C21 109.6(2) . . ?
C19 C23 C24 113.6(2) . . ?
C19 C23 C25 110.1(2) . . ?
C24 C23 C25 109.2(2) . . ?
N3 C26 C28 111.5(2) . . ?
N3 C26 C27 113.3(2) . . ?
C28 C26 C27 110.1(2) . . ?
N3 C29 C30 111.4(2) . . ?
N3 C29 C31 115.8(2) . . ?
C30 C29 C31 111.4(2) . . ?
C33 C32 C39 123.0(3) . . ?
C33 C32 Rh1 70.39(17) . . ?
C39 C32 Rh1 113.08(19) . . ?
C32 C33 C34 124.6(3) . . ?
C32 C33 Rh1 71.82(17) . . ?
C34 C33 Rh1 111.3(2) . . ?
C35 C34 C33 112.8(3) . . ?
C34 C35 C36 112.8(2) . . ?
C37 C36 C35 122.4(3) . . ?
C37 C36 Rh1 70.77(16) . . ?
C35 C36 Rh1 114.00(19) . . ?
C36 C37 C38 125.2(3) . . ?
C36 C37 Rh1 70.77(16) . . ?
C38 C37 Rh1 112.23(19) . . ?
C37 C38 C39 112.7(3) . . ?
C38 C39 C32 113.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.489
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.077

# Attachment 'cmpd3.CIF'

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 685419'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H68 N3 Rh'
_chemical_formula_weight         753.93

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'
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   P2(1)/c

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                   11.3725(5)
_cell_length_b                   17.6352(7)
_cell_length_c                   20.1756(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2640(10)
_cell_angle_gamma                90.00
_cell_volume                     4035.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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 X8 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55950
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         30.12
_reflns_number_total             11843
_reflns_number_gt                8957
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
The largest residual electron density peak (2.124 e-/A3) in the final
difference map of the crystal structure resides close to Rh(1).
;

_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^)+(0.0486P)^2^+4.6898P] 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         11843
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.621539(18) 0.303240(12) 0.197131(9) 0.01865(6) Uani 1 1 d . . .
N1 N 0.80034(19) 0.19790(12) 0.08839(10) 0.0179(4) Uani 1 1 d . . .
N2 N 0.85982(18) 0.24757(12) -0.01298(10) 0.0164(4) Uani 1 1 d . . .
N3 N 0.99704(18) 0.18949(12) 0.05985(10) 0.0167(4) Uani 1 1 d . . .
C1 C 0.8830(2) 0.21587(13) 0.04466(11) 0.0149(5) Uani 1 1 d . . .
C2 C 0.7809(2) 0.22156(14) 0.14811(12) 0.0174(5) Uani 1 1 d . . .
C3 C 0.6871(2) 0.18090(15) 0.18027(12) 0.0208(5) Uani 1 1 d . . .
C4 C 0.6702(3) 0.19257(16) 0.24824(13) 0.0248(6) Uani 1 1 d . . .
H4 H 0.6202 0.1596 0.2706 0.030 Uiso 1 1 calc R . .
C5 C 0.7268(3) 0.25244(18) 0.28254(13) 0.0278(6) Uani 1 1 d . . .
H5 H 0.7099 0.2634 0.3269 0.033 Uiso 1 1 calc R . .
C6 C 0.8094(2) 0.29665(17) 0.25090(13) 0.0260(6) Uani 1 1 d . . .
H6 H 0.8485 0.3364 0.2755 0.031 Uiso 1 1 calc R . .
C7 C 0.8368(2) 0.28517(15) 0.18527(13) 0.0215(5) Uani 1 1 d . . .
C8 C 0.6215(2) 0.11814(16) 0.14299(14) 0.0248(6) Uani 1 1 d . . .
H8 H 0.6062 0.1353 0.0959 0.030 Uiso 1 1 calc R . .
C9 C 0.6975(3) 0.04669(18) 0.14223(18) 0.0375(7) Uani 1 1 d . . .
H9A H 0.7710 0.0582 0.1218 0.056 Uiso 1 1 calc R . .
H9B H 0.6544 0.0070 0.1165 0.056 Uiso 1 1 calc R . .
H9C H 0.7157 0.0290 0.1879 0.056 Uiso 1 1 calc R . .
C10 C 0.5022(3) 0.09785(19) 0.16879(16) 0.0352(7) Uani 1 1 d . . .
H10A H 0.5149 0.0714 0.2114 0.053 Uiso 1 1 calc R . .
H10B H 0.4584 0.0648 0.1366 0.053 Uiso 1 1 calc R . .
H10C H 0.4570 0.1443 0.1748 0.053 Uiso 1 1 calc R . .
C11 C 0.9253(3) 0.33643(17) 0.15546(14) 0.0273(6) Uani 1 1 d . . .
H11 H 0.9645 0.3061 0.1215 0.033 Uiso 1 1 calc R . .
C12 C 1.0221(3) 0.3655(2) 0.20570(18) 0.0417(8) Uani 1 1 d . . .
H12A H 0.9880 0.4006 0.2366 0.062 Uiso 1 1 calc R . .
H12B H 1.0825 0.3918 0.1822 0.062 Uiso 1 1 calc R . .
H12C H 1.0581 0.3226 0.2306 0.062 Uiso 1 1 calc R . .
C13 C 0.8640(3) 0.40291(18) 0.11945(16) 0.0340(7) Uani 1 1 d . . .
H13A H 0.8062 0.3838 0.0850 0.051 Uiso 1 1 calc R . .
H13B H 0.9227 0.4340 0.0988 0.051 Uiso 1 1 calc R . .
H13C H 0.8238 0.4337 0.1513 0.051 Uiso 1 1 calc R . .
C14 C 0.7466(2) 0.27333(15) -0.03496(11) 0.0156(5) Uani 1 1 d . . .
C15 C 0.6480(2) 0.22412(15) -0.04667(11) 0.0173(5) Uani 1 1 d . . .
C16 C 0.5408(2) 0.25485(17) -0.07164(13) 0.0228(5) Uani 1 1 d . . .
H16 H 0.4741 0.2226 -0.0783 0.027 Uiso 1 1 calc R . .
C17 C 0.5292(2) 0.33046(18) -0.08682(14) 0.0283(6) Uani 1 1 d . . .
H17 H 0.4546 0.3504 -0.1023 0.034 Uiso 1 1 calc R . .
C18 C 0.6267(2) 0.37740(16) -0.07948(13) 0.0249(6) Uani 1 1 d . . .
H18 H 0.6188 0.4294 -0.0913 0.030 Uiso 1 1 calc R . .
C19 C 0.7361(2) 0.34988(15) -0.05502(12) 0.0197(5) Uani 1 1 d . . .
C20 C 0.6607(2) 0.13898(15) -0.03709(12) 0.0207(5) Uani 1 1 d . . .
H20 H 0.7044 0.1304 0.0071 0.025 Uiso 1 1 calc R . .
C21 C 0.7342(3) 0.10416(16) -0.08990(14) 0.0275(6) Uani 1 1 d . . .
H21A H 0.6916 0.1090 -0.1337 0.041 Uiso 1 1 calc R . .
H21B H 0.7483 0.0504 -0.0799 0.041 Uiso 1 1 calc R . .
H21C H 0.8099 0.1308 -0.0899 0.041 Uiso 1 1 calc R . .
C22 C 0.5439(3) 0.09607(19) -0.03695(15) 0.0331(7) Uani 1 1 d . . .
H22A H 0.4941 0.1199 -0.0053 0.050 Uiso 1 1 calc R . .
H22B H 0.5592 0.0432 -0.0240 0.050 Uiso 1 1 calc R . .
H22C H 0.5034 0.0976 -0.0816 0.050 Uiso 1 1 calc R . .
C23 C 0.8451(2) 0.39993(15) -0.05405(13) 0.0233(5) Uani 1 1 d . . .
H23 H 0.9006 0.3829 -0.0162 0.028 Uiso 1 1 calc R . .
C24 C 0.9070(3) 0.38800(19) -0.11847(15) 0.0321(7) Uani 1 1 d . . .
H24A H 0.9225 0.3338 -0.1244 0.048 Uiso 1 1 calc R . .
H24B H 0.9817 0.4159 -0.1158 0.048 Uiso 1 1 calc R . .
H24C H 0.8562 0.4066 -0.1564 0.048 Uiso 1 1 calc R . .
C25 C 0.8208(3) 0.48415(17) -0.04410(18) 0.0366(7) Uani 1 1 d . . .
H25A H 0.7749 0.5041 -0.0833 0.055 Uiso 1 1 calc R . .
H25B H 0.8957 0.5116 -0.0378 0.055 Uiso 1 1 calc R . .
H25C H 0.7761 0.4908 -0.0048 0.055 Uiso 1 1 calc R . .
C26 C 1.0260(2) 0.14296(14) 0.11947(12) 0.0190(5) Uani 1 1 d . . .
H26 H 0.9575 0.1470 0.1477 0.023 Uiso 1 1 calc R . .
C27 C 1.1338(3) 0.17117(17) 0.16152(13) 0.0255(6) Uani 1 1 d . . .
H27A H 1.1237 0.2254 0.1723 0.031 Uiso 1 1 calc R . .
H27B H 1.2047 0.1662 0.1361 0.031 Uiso 1 1 calc R . .
C28 C 1.1509(3) 0.12508(19) 0.22596(14) 0.0342(7) Uani 1 1 d . . .
H28A H 1.2227 0.1427 0.2522 0.041 Uiso 1 1 calc R . .
H28B H 1.0826 0.1330 0.2529 0.041 Uiso 1 1 calc R . .
C29 C 1.1625(3) 0.04164(18) 0.21044(15) 0.0338(7) Uani 1 1 d . . .
H29A H 1.1694 0.0124 0.2525 0.041 Uiso 1 1 calc R . .
H29B H 1.2353 0.0333 0.1874 0.041 Uiso 1 1 calc R . .
C30 C 1.0568(3) 0.01297(17) 0.16680(15) 0.0310(7) Uani 1 1 d . . .
H30A H 0.9851 0.0163 0.1916 0.037 Uiso 1 1 calc R . .
H30B H 1.0691 -0.0410 0.1556 0.037 Uiso 1 1 calc R . .
C31 C 1.0389(3) 0.05939(15) 0.10271(13) 0.0240(6) Uani 1 1 d . . .
H31A H 1.1073 0.0523 0.0757 0.029 Uiso 1 1 calc R . .
H31B H 0.9673 0.0416 0.0763 0.029 Uiso 1 1 calc R . .
C32 C 1.0894(2) 0.19729(15) 0.01266(12) 0.0196(5) Uani 1 1 d . . .
H32 H 1.1612 0.1727 0.0348 0.024 Uiso 1 1 calc R . .
C33 C 1.1241(2) 0.27984(17) 0.00164(14) 0.0240(6) Uani 1 1 d . . .
H33A H 1.1431 0.3046 0.0452 0.029 Uiso 1 1 calc R . .
H33B H 1.0567 0.3072 -0.0212 0.029 Uiso 1 1 calc R . .
C34 C 1.2306(3) 0.2849(2) -0.04012(16) 0.0355(7) Uani 1 1 d . . .
H34A H 1.2474 0.3388 -0.0494 0.043 Uiso 1 1 calc R . .
H34B H 1.3006 0.2632 -0.0148 0.043 Uiso 1 1 calc R . .
C35 C 1.2077(3) 0.2422(2) -0.10561(15) 0.0415(9) Uani 1 1 d . . .
H35A H 1.1433 0.2674 -0.1330 0.050 Uiso 1 1 calc R . .
H35B H 1.2795 0.2436 -0.1305 0.050 Uiso 1 1 calc R . .
C36 C 1.1742(3) 0.1605(2) -0.09374(15) 0.0353(7) Uani 1 1 d . . .
H36A H 1.2411 0.1341 -0.0694 0.042 Uiso 1 1 calc R . .
H36B H 1.1575 0.1347 -0.1370 0.042 Uiso 1 1 calc R . .
C37 C 1.0657(2) 0.15591(18) -0.05354(13) 0.0263(6) Uani 1 1 d . . .
H37A H 0.9972 0.1793 -0.0790 0.032 Uiso 1 1 calc R . .
H37B H 1.0465 0.1021 -0.0453 0.032 Uiso 1 1 calc R . .
C38 C 0.5603(3) 0.34725(17) 0.10160(13) 0.0265(6) Uani 1 1 d . . .
H38 H 0.6285 0.3252 0.0851 0.032 Uiso 1 1 calc R . .
C39 C 0.4748(3) 0.29944(17) 0.12432(14) 0.0279(6) Uani 1 1 d . . .
H39 H 0.4877 0.2463 0.1233 0.034 Uiso 1 1 calc R . .
C40 C 0.3614(3) 0.3285(2) 0.15079(16) 0.0351(7) Uani 1 1 d . . .
H40A H 0.2964 0.2930 0.1377 0.042 Uiso 1 1 calc R . .
H40B H 0.3413 0.3783 0.1303 0.042 Uiso 1 1 calc R . .
C41 C 0.3713(3) 0.3371(2) 0.22649(16) 0.0368(7) Uani 1 1 d . . .
H41A H 0.3167 0.3774 0.2392 0.044 Uiso 1 1 calc R . .
H41B H 0.3468 0.2890 0.2468 0.044 Uiso 1 1 calc R . .
C42 C 0.4944(3) 0.35647(17) 0.25351(13) 0.0254(6) Uani 1 1 d . . .
H42 H 0.5261 0.3289 0.2911 0.031 Uiso 1 1 calc R . .
C43 C 0.5659(3) 0.41222(16) 0.22743(13) 0.0257(6) Uani 1 1 d . . .
H43 H 0.6444 0.4177 0.2464 0.031 Uiso 1 1 calc R . .
C44 C 0.5241(3) 0.46424(18) 0.17036(15) 0.0319(7) Uani 1 1 d . . .
H44A H 0.5633 0.5141 0.1768 0.038 Uiso 1 1 calc R . .
H44B H 0.4381 0.4724 0.1714 0.038 Uiso 1 1 calc R . .
C45 C 0.5495(3) 0.43294(17) 0.10191(14) 0.0305(6) Uani 1 1 d . . .
H45A H 0.4851 0.4484 0.0689 0.037 Uiso 1 1 calc R . .
H45B H 0.6237 0.4554 0.0883 0.037 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 0.02049(11) 0.02124(11) 0.01441(9) -0.00124(8) 0.00262(7) 0.00403(8)
N1 0.0184(10) 0.0202(11) 0.0155(9) -0.0003(8) 0.0045(8) -0.0004(9)
N2 0.0151(10) 0.0177(10) 0.0168(9) 0.0025(8) 0.0030(8) 0.0023(8)
N3 0.0166(10) 0.0190(11) 0.0149(9) 0.0030(8) 0.0034(7) 0.0038(8)
C1 0.0179(11) 0.0114(11) 0.0157(10) -0.0016(8) 0.0040(9) 0.0000(9)
C2 0.0183(12) 0.0173(12) 0.0166(11) 0.0029(9) 0.0013(9) 0.0066(9)
C3 0.0245(13) 0.0188(13) 0.0196(11) 0.0010(9) 0.0052(10) 0.0059(10)
C4 0.0297(14) 0.0267(14) 0.0190(12) 0.0054(11) 0.0086(10) 0.0089(12)
C5 0.0329(15) 0.0356(16) 0.0150(11) 0.0002(11) 0.0022(10) 0.0135(13)
C6 0.0229(13) 0.0331(16) 0.0213(12) -0.0088(11) -0.0034(10) 0.0093(12)
C7 0.0210(13) 0.0226(13) 0.0208(12) -0.0037(10) 0.0009(10) 0.0055(10)
C8 0.0273(14) 0.0209(14) 0.0277(13) 0.0012(11) 0.0120(11) -0.0037(11)
C9 0.0387(18) 0.0221(15) 0.053(2) -0.0039(14) 0.0153(15) -0.0016(13)
C10 0.0337(17) 0.0342(17) 0.0399(17) 0.0004(14) 0.0181(14) -0.0073(14)
C11 0.0254(14) 0.0256(15) 0.0315(14) -0.0129(12) 0.0058(11) -0.0027(12)
C12 0.0272(16) 0.048(2) 0.049(2) -0.0233(16) 0.0000(14) -0.0006(15)
C13 0.0343(17) 0.0324(17) 0.0358(16) -0.0007(13) 0.0063(13) -0.0059(13)
C14 0.0144(11) 0.0213(12) 0.0116(10) 0.0036(9) 0.0044(8) 0.0014(9)
C15 0.0167(11) 0.0234(13) 0.0123(10) -0.0006(9) 0.0045(8) 0.0004(10)
C16 0.0144(12) 0.0324(15) 0.0221(12) -0.0003(11) 0.0055(9) -0.0009(11)
C17 0.0156(12) 0.0388(17) 0.0308(14) 0.0029(12) 0.0029(11) 0.0078(12)
C18 0.0253(14) 0.0226(14) 0.0271(13) 0.0076(11) 0.0048(11) 0.0061(11)
C19 0.0215(13) 0.0195(13) 0.0188(11) 0.0046(9) 0.0058(9) 0.0019(10)
C20 0.0236(13) 0.0203(13) 0.0182(11) 0.0013(10) 0.0014(10) -0.0044(10)
C21 0.0321(15) 0.0228(14) 0.0272(13) -0.0027(11) -0.0002(11) 0.0015(12)
C22 0.0323(16) 0.0334(17) 0.0337(15) 0.0019(13) 0.0029(13) -0.0135(13)
C23 0.0228(13) 0.0204(13) 0.0266(13) 0.0069(10) 0.0020(10) 0.0002(10)
C24 0.0282(15) 0.0381(18) 0.0310(15) 0.0080(13) 0.0089(12) -0.0055(13)
C25 0.0368(18) 0.0207(15) 0.0524(19) 0.0075(14) 0.0036(15) 0.0029(13)
C26 0.0224(13) 0.0166(12) 0.0178(11) 0.0026(9) 0.0010(9) 0.0052(10)
C27 0.0283(14) 0.0249(14) 0.0225(12) -0.0005(11) -0.0036(11) 0.0025(11)
C28 0.0402(18) 0.0394(18) 0.0217(13) 0.0024(12) -0.0055(12) 0.0092(14)
C29 0.0392(17) 0.0350(17) 0.0268(14) 0.0121(12) -0.0005(12) 0.0138(14)
C30 0.0386(17) 0.0225(15) 0.0326(15) 0.0091(12) 0.0067(13) 0.0099(13)
C31 0.0294(14) 0.0176(13) 0.0250(13) 0.0021(10) 0.0018(11) 0.0053(11)
C32 0.0156(11) 0.0256(13) 0.0180(11) 0.0029(10) 0.0036(9) 0.0055(10)
C33 0.0164(12) 0.0289(15) 0.0271(13) 0.0055(11) 0.0034(10) 0.0000(11)
C34 0.0165(13) 0.053(2) 0.0379(16) 0.0106(15) 0.0077(12) -0.0031(13)
C35 0.0210(15) 0.078(3) 0.0271(15) 0.0121(16) 0.0126(12) 0.0073(16)
C36 0.0272(15) 0.054(2) 0.0254(14) -0.0047(14) 0.0091(12) 0.0139(15)
C37 0.0252(14) 0.0332(16) 0.0212(12) -0.0015(11) 0.0056(10) 0.0069(12)
C38 0.0301(15) 0.0317(16) 0.0177(12) 0.0000(11) 0.0013(10) 0.0112(12)
C39 0.0297(15) 0.0269(15) 0.0259(13) -0.0033(11) -0.0075(11) 0.0069(12)
C40 0.0213(14) 0.0417(18) 0.0414(17) 0.0025(14) -0.0047(12) 0.0009(13)
C41 0.0242(15) 0.048(2) 0.0393(17) 0.0032(15) 0.0106(13) 0.0042(14)
C42 0.0256(14) 0.0306(15) 0.0207(12) -0.0014(11) 0.0053(10) 0.0091(12)
C43 0.0253(14) 0.0270(15) 0.0247(13) -0.0058(11) 0.0019(11) 0.0100(11)
C44 0.0367(17) 0.0259(15) 0.0328(15) 0.0001(12) 0.0012(13) 0.0091(13)
C45 0.0340(16) 0.0287(16) 0.0293(14) 0.0049(12) 0.0046(12) 0.0086(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
Rh1 C42 2.124(3) . ?
Rh1 C43 2.127(3) . ?
Rh1 C39 2.141(3) . ?
Rh1 C38 2.146(3) . ?
Rh1 C5 2.213(3) . ?
Rh1 C4 2.257(3) . ?
Rh1 C3 2.316(3) . ?
Rh1 C6 2.326(3) . ?
Rh1 C7 2.497(3) . ?
Rh1 C2 2.569(2) . ?
N1 C2 1.310(3) . ?
N1 C1 1.373(3) . ?
N2 C1 1.300(3) . ?
N2 C14 1.405(3) . ?
N3 C1 1.390(3) . ?
N3 C26 1.473(3) . ?
N3 C32 1.476(3) . ?
C2 C7 1.467(4) . ?
C2 C3 1.475(4) . ?
C3 C4 1.414(3) . ?
C3 C8 1.504(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.409(4) . ?
C6 C7 1.397(4) . ?
C7 C11 1.511(4) . ?
C8 C9 1.528(4) . ?
C8 C10 1.531(4) . ?
C11 C13 1.520(4) . ?
C11 C12 1.529(4) . ?
C14 C19 1.412(4) . ?
C14 C15 1.424(3) . ?
C15 C16 1.393(4) . ?
C15 C20 1.519(4) . ?
C16 C17 1.372(4) . ?
C17 C18 1.382(4) . ?
C18 C19 1.392(4) . ?
C19 C23 1.520(4) . ?
C20 C22 1.529(4) . ?
C20 C21 1.531(4) . ?
C23 C25 1.527(4) . ?
C23 C24 1.538(4) . ?
C26 C31 1.522(4) . ?
C26 C27 1.522(4) . ?
C27 C28 1.533(4) . ?
C28 C29 1.512(5) . ?
C29 C30 1.523(5) . ?
C30 C31 1.531(4) . ?
C32 C37 1.528(4) . ?
C32 C33 1.529(4) . ?
C33 C34 1.529(4) . ?
C34 C35 1.527(5) . ?
C35 C36 1.513(5) . ?
C36 C37 1.529(4) . ?
C38 C39 1.390(4) . ?
C38 C45 1.516(4) . ?
C39 C40 1.521(4) . ?
C40 C41 1.531(4) . ?
C41 C42 1.504(4) . ?
C42 C43 1.403(4) . ?
C43 C44 1.520(4) . ?
C44 C45 1.534(4) . ?

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
C42 Rh1 C43 38.54(11) . . ?
C42 Rh1 C39 81.61(11) . . ?
C43 Rh1 C39 89.54(11) . . ?
C42 Rh1 C38 97.62(11) . . ?
C43 Rh1 C38 81.23(11) . . ?
C39 Rh1 C38 37.85(12) . . ?
C42 Rh1 C5 96.46(10) . . ?
C43 Rh1 C5 107.30(11) . . ?
C39 Rh1 C5 150.52(12) . . ?
C38 Rh1 C5 165.15(11) . . ?
C42 Rh1 C4 106.92(10) . . ?
C43 Rh1 C4 135.89(10) . . ?
C39 Rh1 C4 116.01(11) . . ?
C38 Rh1 C4 140.85(11) . . ?
C5 Rh1 C4 36.31(11) . . ?
C42 Rh1 C3 136.86(10) . . ?
C43 Rh1 C3 171.77(10) . . ?
C39 Rh1 C3 96.49(10) . . ?
C38 Rh1 C3 106.96(10) . . ?
C5 Rh1 C3 64.91(10) . . ?
C4 Rh1 C3 35.99(9) . . ?
C42 Rh1 C6 114.25(10) . . ?
C43 Rh1 C6 101.17(10) . . ?
C39 Rh1 C6 163.88(10) . . ?
C38 Rh1 C6 131.52(11) . . ?
C5 Rh1 C6 36.06(11) . . ?
C4 Rh1 C6 63.78(11) . . ?
C3 Rh1 C6 74.19(10) . . ?
C42 Rh1 C7 144.98(10) . . ?
C43 Rh1 C7 117.23(10) . . ?
C39 Rh1 C7 130.54(10) . . ?
C38 Rh1 C7 102.43(10) . . ?
C5 Rh1 C7 62.97(10) . . ?
C4 Rh1 C7 74.02(10) . . ?
C3 Rh1 C7 62.53(9) . . ?
C6 Rh1 C7 33.44(9) . . ?
C42 Rh1 C2 168.99(9) . . ?
C43 Rh1 C2 148.26(10) . . ?
C39 Rh1 C2 104.74(10) . . ?
C38 Rh1 C2 92.77(9) . . ?
C5 Rh1 C2 73.54(9) . . ?
C4 Rh1 C2 62.30(9) . . ?
C3 Rh1 C2 34.66(9) . . ?
C6 Rh1 C2 60.13(9) . . ?
C7 Rh1 C2 33.63(8) . . ?
C2 N1 C1 133.5(2) . . ?
C1 N2 C14 122.8(2) . . ?
C1 N3 C26 121.0(2) . . ?
C1 N3 C32 121.57(19) . . ?
C26 N3 C32 116.9(2) . . ?
N2 C1 N1 124.8(2) . . ?
N2 C1 N3 117.7(2) . . ?
N1 C1 N3 116.9(2) . . ?
N1 C2 C7 128.1(2) . . ?
N1 C2 C3 115.3(2) . . ?
C7 C2 C3 116.5(2) . . ?
N1 C2 Rh1 134.85(17) . . ?
C7 C2 Rh1 70.49(14) . . ?
C3 C2 Rh1 63.23(13) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 C8 119.6(2) . . ?
C2 C3 C8 119.0(2) . . ?
C4 C3 Rh1 69.74(15) . . ?
C2 C3 Rh1 82.11(15) . . ?
C8 C3 Rh1 127.30(19) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 Rh1 70.14(16) . . ?
C3 C4 Rh1 74.28(15) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 Rh1 73.55(16) . . ?
C6 C5 Rh1 76.32(16) . . ?
C7 C6 C5 123.5(3) . . ?
C7 C6 Rh1 80.03(16) . . ?
C5 C6 Rh1 67.62(15) . . ?
C6 C7 C2 118.4(3) . . ?
C6 C7 C11 119.5(2) . . ?
C2 C7 C11 122.0(2) . . ?
C6 C7 Rh1 66.53(15) . . ?
C2 C7 Rh1 75.88(15) . . ?
C11 C7 Rh1 130.43(19) . . ?
C3 C8 C9 110.6(2) . . ?
C3 C8 C10 114.9(2) . . ?
C9 C8 C10 109.0(2) . . ?
C7 C11 C13 110.9(2) . . ?
C7 C11 C12 113.9(3) . . ?
C13 C11 C12 109.9(3) . . ?
N2 C14 C19 117.1(2) . . ?
N2 C14 C15 123.2(2) . . ?
C19 C14 C15 119.1(2) . . ?
C16 C15 C14 118.7(2) . . ?
C16 C15 C20 120.1(2) . . ?
C14 C15 C20 121.0(2) . . ?
C17 C16 C15 121.7(3) . . ?
C16 C17 C18 119.7(3) . . ?
C17 C18 C19 121.2(3) . . ?
C18 C19 C14 119.3(2) . . ?
C18 C19 C23 120.6(2) . . ?
C14 C19 C23 120.0(2) . . ?
C15 C20 C22 114.5(2) . . ?
C15 C20 C21 111.1(2) . . ?
C22 C20 C21 108.8(2) . . ?
C19 C23 C25 114.3(2) . . ?
C19 C23 C24 109.5(2) . . ?
C25 C23 C24 110.1(2) . . ?
N3 C26 C31 112.2(2) . . ?
N3 C26 C27 113.3(2) . . ?
C31 C26 C27 110.7(2) . . ?
C26 C27 C28 110.2(2) . . ?
C29 C28 C27 110.3(2) . . ?
C28 C29 C30 111.4(3) . . ?
C29 C30 C31 111.1(3) . . ?
C26 C31 C30 109.8(2) . . ?
N3 C32 C37 115.5(2) . . ?
N3 C32 C33 112.7(2) . . ?
C37 C32 C33 111.0(2) . . ?
C32 C33 C34 111.1(2) . . ?
C35 C34 C33 110.9(3) . . ?
C36 C35 C34 111.2(3) . . ?
C35 C36 C37 110.9(3) . . ?
C32 C37 C36 109.9(2) . . ?
C39 C38 C45 123.0(3) . . ?
C39 C38 Rh1 70.90(16) . . ?
C45 C38 Rh1 112.19(19) . . ?
C38 C39 C40 122.9(3) . . ?
C38 C39 Rh1 71.25(16) . . ?
C40 C39 Rh1 112.75(19) . . ?
C39 C40 C41 112.5(2) . . ?
C42 C41 C40 112.4(2) . . ?
C43 C42 C41 125.0(3) . . ?
C43 C42 Rh1 70.85(15) . . ?
C41 C42 Rh1 110.97(19) . . ?
C42 C43 C44 123.3(3) . . ?
C42 C43 Rh1 70.61(16) . . ?
C44 C43 Rh1 114.24(18) . . ?
C43 C44 C45 113.3(2) . . ?
C38 C45 C44 112.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.12
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.124
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.095

# Attachment 'cmpd6.CIF'

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 685420'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H55 N2 Rh'
_chemical_formula_weight         630.74

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'
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   P2(1)/c

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                   18.725(4)
_cell_length_b                   16.203(3)
_cell_length_c                   11.480(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.75(3)
_cell_angle_gamma                90.00
_cell_volume                     3335.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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  'Nonius Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15377
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         28.00
_reflns_number_total             8034
_reflns_number_gt                6645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
The largest residual electron density peak (1.429 e-/A3) in the final
difference map of the crystal structure resides close to Rh(1).

;

_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^)+(0.0379P)^2^+2.6143P] 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         8034
_refine_ls_number_parameters     372
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.081
_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
Rh1 Rh 0.300498(8) 0.562313(9) 0.374403(14) 0.01579(6) Uani 1 1 d . . .
N1 N 0.19475(9) 0.56125(10) 0.24758(15) 0.0153(3) Uani 1 1 d . . .
C1 C 0.21070(11) 0.49615(12) 0.18592(18) 0.0162(4) Uani 1 1 d . . .
N2 N 0.27977(9) 0.47063(10) 0.24158(15) 0.0161(3) Uani 1 1 d . . .
C2 C 0.15717(12) 0.46112(14) 0.0678(2) 0.0216(4) Uani 1 1 d . . .
C3 C 0.19500(12) 0.40163(15) -0.0003(2) 0.0255(5) Uani 1 1 d . . .
H3A H 0.2379 0.4290 -0.0163 0.038 Uiso 1 1 calc R . .
H3B H 0.1593 0.3855 -0.0776 0.038 Uiso 1 1 calc R . .
H3C H 0.2119 0.3524 0.0495 0.038 Uiso 1 1 calc R . .
C4 C 0.12470(15) 0.53366(16) -0.0174(2) 0.0360(6) Uani 1 1 d . . .
H4A H 0.0956 0.5692 0.0208 0.054 Uiso 1 1 calc R . .
H4B H 0.0924 0.5123 -0.0945 0.054 Uiso 1 1 calc R . .
H4C H 0.1655 0.5656 -0.0329 0.054 Uiso 1 1 calc R . .
C5 C 0.09277(14) 0.41321(17) 0.0945(2) 0.0361(6) Uani 1 1 d . . .
H5A H 0.1131 0.3688 0.1524 0.054 Uiso 1 1 calc R . .
H5B H 0.0609 0.3896 0.0187 0.054 Uiso 1 1 calc R . .
H5C H 0.0633 0.4508 0.1292 0.054 Uiso 1 1 calc R . .
C6 C 0.12361(11) 0.58411(13) 0.25863(18) 0.0165(4) Uani 1 1 d . . .
C7 C 0.08830(11) 0.53342(13) 0.32681(19) 0.0187(4) Uani 1 1 d . . .
C8 C 0.01885(12) 0.55680(14) 0.3368(2) 0.0223(4) Uani 1 1 d . . .
H8 H -0.0056 0.5225 0.3804 0.027 Uiso 1 1 calc R . .
C9 C -0.01551(12) 0.62907(14) 0.2845(2) 0.0232(5) Uani 1 1 d . . .
H9 H -0.0638 0.6431 0.2897 0.028 Uiso 1 1 calc R . .
C10 C 0.02140(12) 0.68059(14) 0.22481(19) 0.0219(4) Uani 1 1 d . . .
H10 H -0.0014 0.7311 0.1916 0.026 Uiso 1 1 calc R . .
C11 C 0.09120(11) 0.66035(13) 0.21212(18) 0.0177(4) Uani 1 1 d . . .
C12 C 0.12671(13) 0.45778(13) 0.3957(2) 0.0240(5) Uani 1 1 d . . .
H12 H 0.1656 0.4393 0.3572 0.029 Uiso 1 1 calc R . .
C13 C 0.16623(14) 0.48141(15) 0.5276(2) 0.0306(5) Uani 1 1 d . . .
H13A H 0.2037 0.5239 0.5292 0.046 Uiso 1 1 calc R . .
H13B H 0.1906 0.4326 0.5721 0.046 Uiso 1 1 calc R . .
H13C H 0.1296 0.5028 0.5661 0.046 Uiso 1 1 calc R . .
C14 C 0.07405(15) 0.38496(15) 0.3930(2) 0.0339(6) Uani 1 1 d . . .
H14A H 0.0401 0.3986 0.4410 0.051 Uiso 1 1 calc R . .
H14B H 0.1033 0.3360 0.4274 0.051 Uiso 1 1 calc R . .
H14C H 0.0451 0.3737 0.3087 0.051 Uiso 1 1 calc R . .
C15 C 0.13106(12) 0.72281(13) 0.15394(19) 0.0216(4) Uani 1 1 d . . .
H15 H 0.1785 0.6973 0.1480 0.026 Uiso 1 1 calc R . .
C16 C 0.15079(13) 0.80004(14) 0.2345(2) 0.0265(5) Uani 1 1 d . . .
H16A H 0.1050 0.8297 0.2333 0.040 Uiso 1 1 calc R . .
H16B H 0.1832 0.8361 0.2035 0.040 Uiso 1 1 calc R . .
H16C H 0.1768 0.7836 0.3182 0.040 Uiso 1 1 calc R . .
C17 C 0.08492(14) 0.74860(15) 0.0257(2) 0.0285(5) Uani 1 1 d . . .
H17A H 0.0750 0.7001 -0.0275 0.043 Uiso 1 1 calc R . .
H17B H 0.1127 0.7896 -0.0066 0.043 Uiso 1 1 calc R . .
H17C H 0.0376 0.7726 0.0294 0.043 Uiso 1 1 calc R . .
C18 C 0.33142(11) 0.42045(13) 0.20476(18) 0.0172(4) Uani 1 1 d . . .
C19 C 0.33773(12) 0.33612(13) 0.23673(19) 0.0220(4) Uani 1 1 d . . .
C20 C 0.39535(14) 0.29039(16) 0.2144(2) 0.0358(6) Uani 1 1 d . . .
H20 H 0.4007 0.2338 0.2367 0.043 Uiso 1 1 calc R . .
C21 C 0.44464(14) 0.32591(19) 0.1607(3) 0.0429(7) Uani 1 1 d . . .
H21 H 0.4835 0.2937 0.1460 0.051 Uiso 1 1 calc R . .
C22 C 0.43782(14) 0.40822(19) 0.1282(2) 0.0369(6) Uani 1 1 d . . .
H22 H 0.4717 0.4316 0.0896 0.044 Uiso 1 1 calc R . .
C23 C 0.38228(13) 0.45765(15) 0.1506(2) 0.0257(5) Uani 1 1 d . . .
C24 C 0.28222(15) 0.29517(14) 0.2923(2) 0.0309(5) Uani 1 1 d . . .
H24 H 0.2382 0.3329 0.2763 0.037 Uiso 1 1 calc R . .
C25 C 0.2530(2) 0.2130(2) 0.2361(3) 0.0640(10) Uani 1 1 d . . .
H25A H 0.2932 0.1720 0.2574 0.096 Uiso 1 1 calc R . .
H25B H 0.2350 0.2188 0.1474 0.096 Uiso 1 1 calc R . .
H25C H 0.2119 0.1950 0.2670 0.096 Uiso 1 1 calc R . .
C26 C 0.3118(3) 0.2873(3) 0.4269(3) 0.1039(16) Uani 1 1 d U . .
H26A H 0.3568 0.2530 0.4472 0.156 Uiso 1 1 calc R . .
H26B H 0.2740 0.2615 0.4589 0.156 Uiso 1 1 calc R . .
H26C H 0.3240 0.3421 0.4630 0.156 Uiso 1 1 calc R . .
C27 C 0.37803(15) 0.54866(17) 0.1171(3) 0.0367(6) Uani 1 1 d . . .
H27 H 0.3441 0.5762 0.1583 0.044 Uiso 1 1 calc R . .
C28 C 0.45384(16) 0.59216(19) 0.1582(3) 0.0423(7) Uani 1 1 d . . .
H28A H 0.4773 0.5811 0.2448 0.063 Uiso 1 1 calc R . .
H28B H 0.4467 0.6518 0.1454 0.063 Uiso 1 1 calc R . .
H28C H 0.4860 0.5714 0.1108 0.063 Uiso 1 1 calc R . .
C29 C 0.3450(2) 0.5609(3) -0.0209(3) 0.0786(14) Uani 1 1 d . . .
H29A H 0.3785 0.5366 -0.0632 0.118 Uiso 1 1 calc R . .
H29B H 0.3393 0.6201 -0.0392 0.118 Uiso 1 1 calc R . .
H29C H 0.2962 0.5339 -0.0483 0.118 Uiso 1 1 calc R . .
C30 C 0.38298(12) 0.51244(15) 0.5251(2) 0.0261(5) Uani 1 1 d . . .
H30 H 0.3627 0.4595 0.4990 0.031 Uiso 1 1 calc R . .
C31 C 0.41913(12) 0.55403(14) 0.4514(2) 0.0227(4) Uani 1 1 d . . .
H31 H 0.4206 0.5284 0.3777 0.027 Uiso 1 1 calc R . .
C32 C 0.45601(12) 0.63761(15) 0.4826(2) 0.0281(5) Uani 1 1 d . . .
H32A H 0.5010 0.6402 0.4539 0.034 Uiso 1 1 calc R . .
H32B H 0.4718 0.6450 0.5719 0.034 Uiso 1 1 calc R . .
C33 C 0.40236(13) 0.70730(14) 0.4232(2) 0.0300(5) Uani 1 1 d . . .
H33A H 0.4173 0.7585 0.4712 0.036 Uiso 1 1 calc R . .
H33B H 0.4066 0.7175 0.3405 0.036 Uiso 1 1 calc R . .
C34 C 0.32157(12) 0.68789(13) 0.4146(2) 0.0232(4) Uani 1 1 d . . .
H34 H 0.2854 0.6996 0.3393 0.028 Uiso 1 1 calc R . .
C35 C 0.29552(12) 0.65456(14) 0.5065(2) 0.0251(5) Uani 1 1 d . . .
H35 H 0.2436 0.6436 0.4889 0.030 Uiso 1 1 calc R . .
C36 C 0.34519(14) 0.63473(17) 0.6331(2) 0.0335(6) Uani 1 1 d . . .
H36A H 0.3168 0.6435 0.6927 0.040 Uiso 1 1 calc R . .
H36B H 0.3883 0.6729 0.6537 0.040 Uiso 1 1 calc R . .
C37 C 0.37378(14) 0.54540(17) 0.6429(2) 0.0342(6) Uani 1 1 d . . .
H37A H 0.4224 0.5426 0.7063 0.041 Uiso 1 1 calc R . .
H37B H 0.3384 0.5096 0.6690 0.041 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 0.01238(9) 0.01687(9) 0.01718(9) -0.00220(6) 0.00280(6) 0.00078(6)
N1 0.0108(8) 0.0173(8) 0.0175(8) -0.0019(7) 0.0036(6) 0.0003(6)
C1 0.0158(10) 0.0154(9) 0.0181(10) 0.0008(8) 0.0062(8) -0.0006(8)
N2 0.0142(8) 0.0171(8) 0.0175(8) -0.0029(7) 0.0052(7) 0.0014(7)
C2 0.0156(10) 0.0259(11) 0.0211(10) -0.0075(8) 0.0020(8) 0.0016(8)
C3 0.0203(11) 0.0327(12) 0.0223(11) -0.0101(9) 0.0042(9) 0.0034(9)
C4 0.0414(15) 0.0355(13) 0.0219(12) -0.0041(10) -0.0052(10) 0.0136(12)
C5 0.0264(13) 0.0458(15) 0.0389(14) -0.0235(12) 0.0137(11) -0.0144(11)
C6 0.0125(9) 0.0208(10) 0.0156(9) -0.0043(8) 0.0031(7) 0.0014(8)
C7 0.0170(10) 0.0202(9) 0.0197(10) -0.0040(8) 0.0066(8) -0.0032(8)
C8 0.0180(10) 0.0287(11) 0.0219(10) -0.0060(9) 0.0085(8) -0.0050(9)
C9 0.0132(10) 0.0340(12) 0.0224(11) -0.0078(9) 0.0051(8) 0.0012(9)
C10 0.0181(10) 0.0271(11) 0.0185(10) -0.0025(8) 0.0023(8) 0.0069(9)
C11 0.0164(10) 0.0206(10) 0.0151(9) -0.0025(8) 0.0030(8) 0.0012(8)
C12 0.0237(11) 0.0214(10) 0.0306(12) 0.0017(9) 0.0136(9) -0.0013(9)
C13 0.0276(12) 0.0309(12) 0.0301(12) 0.0070(10) 0.0031(10) -0.0027(10)
C14 0.0395(14) 0.0247(12) 0.0419(15) -0.0010(11) 0.0189(12) -0.0095(11)
C15 0.0207(11) 0.0223(10) 0.0230(11) 0.0045(8) 0.0084(9) 0.0047(8)
C16 0.0240(11) 0.0226(11) 0.0332(12) 0.0024(9) 0.0087(10) 0.0016(9)
C17 0.0315(13) 0.0316(12) 0.0230(11) 0.0080(9) 0.0088(10) 0.0097(10)
C18 0.0136(9) 0.0224(10) 0.0155(9) -0.0020(8) 0.0039(8) 0.0023(8)
C19 0.0244(11) 0.0202(10) 0.0178(10) -0.0032(8) 0.0003(8) 0.0029(8)
C20 0.0318(13) 0.0303(13) 0.0377(14) -0.0137(11) -0.0019(11) 0.0115(11)
C21 0.0223(12) 0.0524(18) 0.0526(17) -0.0276(14) 0.0086(12) 0.0074(12)
C22 0.0224(12) 0.0577(17) 0.0354(14) -0.0187(13) 0.0159(11) -0.0034(12)
C23 0.0205(11) 0.0361(13) 0.0225(11) -0.0027(9) 0.0094(9) -0.0010(9)
C24 0.0452(15) 0.0212(11) 0.0261(12) 0.0011(9) 0.0101(11) -0.0045(10)
C25 0.086(3) 0.0506(19) 0.063(2) -0.0232(17) 0.034(2) -0.0369(19)
C26 0.137(3) 0.120(3) 0.046(2) -0.001(2) 0.013(2) -0.092(3)
C27 0.0321(14) 0.0426(15) 0.0400(15) 0.0116(12) 0.0176(12) -0.0049(11)
C28 0.0444(16) 0.0503(16) 0.0324(14) 0.0028(13) 0.0116(12) -0.0154(14)
C29 0.055(2) 0.097(3) 0.061(2) 0.045(2) -0.0198(17) -0.041(2)
C30 0.0177(11) 0.0309(12) 0.0241(11) 0.0002(9) -0.0033(9) 0.0036(9)
C31 0.0124(10) 0.0290(11) 0.0226(10) -0.0058(9) -0.0012(8) 0.0035(8)
C32 0.0150(10) 0.0360(13) 0.0320(12) -0.0088(10) 0.0048(9) -0.0032(9)
C33 0.0246(12) 0.0235(11) 0.0423(14) -0.0081(10) 0.0105(10) -0.0064(9)
C34 0.0201(10) 0.0176(10) 0.0299(11) -0.0067(9) 0.0041(9) -0.0003(8)
C35 0.0185(10) 0.0283(11) 0.0284(12) -0.0139(9) 0.0066(9) -0.0012(9)
C36 0.0267(12) 0.0489(15) 0.0253(12) -0.0130(11) 0.0083(10) -0.0017(11)
C37 0.0264(13) 0.0529(16) 0.0203(11) 0.0016(11) 0.0020(10) 0.0002(11)

_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 N2 2.0836(17) . ?
Rh1 N1 2.0926(18) . ?
Rh1 C34 2.098(2) . ?
Rh1 C30 2.119(2) . ?
Rh1 C31 2.145(2) . ?
Rh1 C35 2.150(2) . ?
N1 C1 1.351(2) . ?
N1 C6 1.423(3) . ?
C1 N2 1.332(3) . ?
C1 C2 1.543(3) . ?
N2 C18 1.418(3) . ?
C2 C3 1.537(3) . ?
C2 C5 1.537(3) . ?
C2 C4 1.538(3) . ?
C6 C11 1.412(3) . ?
C6 C7 1.422(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.522(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.395(3) . ?
C11 C15 1.521(3) . ?
C12 C13 1.531(3) . ?
C12 C14 1.532(3) . ?
C15 C17 1.534(3) . ?
C15 C16 1.537(3) . ?
C18 C19 1.411(3) . ?
C18 C23 1.413(3) . ?
C19 C20 1.392(3) . ?
C19 C24 1.520(3) . ?
C20 C21 1.375(4) . ?
C21 C22 1.381(4) . ?
C22 C23 1.394(3) . ?
C23 C27 1.520(3) . ?
C24 C26 1.489(5) . ?
C24 C25 1.511(4) . ?
C27 C28 1.532(4) . ?
C27 C29 1.539(4) . ?
C30 C31 1.399(3) . ?
C30 C37 1.509(3) . ?
C31 C32 1.515(3) . ?
C32 C33 1.534(3) . ?
C33 C34 1.520(3) . ?
C34 C35 1.393(3) . ?
C35 C36 1.517(3) . ?
C36 C37 1.536(4) . ?

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
N2 Rh1 N1 62.98(7) . . ?
N2 Rh1 C34 146.68(8) . . ?
N1 Rh1 C34 103.95(8) . . ?
N2 Rh1 C30 105.29(8) . . ?
N1 Rh1 C30 152.34(8) . . ?
C34 Rh1 C30 98.27(9) . . ?
N2 Rh1 C31 102.07(8) . . ?
N1 Rh1 C31 161.07(8) . . ?
C34 Rh1 C31 82.15(8) . . ?
C30 Rh1 C31 38.31(9) . . ?
N2 Rh1 C35 167.13(7) . . ?
N1 Rh1 C35 105.76(8) . . ?
C34 Rh1 C35 38.25(9) . . ?
C30 Rh1 C35 81.89(9) . . ?
C31 Rh1 C35 90.19(9) . . ?
C1 N1 C6 127.15(17) . . ?
C1 N1 Rh1 93.62(12) . . ?
C6 N1 Rh1 131.16(13) . . ?
N2 C1 N1 108.76(17) . . ?
N2 C1 C2 127.01(18) . . ?
N1 C1 C2 124.18(18) . . ?
C1 N2 C18 133.32(17) . . ?
C1 N2 Rh1 94.59(12) . . ?
C18 N2 Rh1 128.89(13) . . ?
C3 C2 C5 106.71(19) . . ?
C3 C2 C4 108.13(19) . . ?
C5 C2 C4 108.9(2) . . ?
C3 C2 C1 113.57(17) . . ?
C5 C2 C1 111.04(18) . . ?
C4 C2 C1 108.39(18) . . ?
C11 C6 C7 119.74(18) . . ?
C11 C6 N1 120.36(18) . . ?
C7 C6 N1 119.63(18) . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 C12 119.32(19) . . ?
C6 C7 C12 121.73(18) . . ?
C9 C8 C7 121.5(2) . . ?
C10 C9 C8 119.18(19) . . ?
C9 C10 C11 121.7(2) . . ?
C10 C11 C6 118.67(19) . . ?
C10 C11 C15 118.83(19) . . ?
C6 C11 C15 122.44(18) . . ?
C7 C12 C13 109.51(18) . . ?
C7 C12 C14 113.9(2) . . ?
C13 C12 C14 109.74(19) . . ?
C11 C15 C17 112.98(18) . . ?
C11 C15 C16 109.92(17) . . ?
C17 C15 C16 109.08(18) . . ?
C19 C18 C23 120.71(19) . . ?
C19 C18 N2 119.40(18) . . ?
C23 C18 N2 119.37(19) . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 C24 120.3(2) . . ?
C18 C19 C24 121.05(19) . . ?
C21 C20 C19 121.0(2) . . ?
C20 C21 C22 120.3(2) . . ?
C21 C22 C23 121.4(2) . . ?
C22 C23 C18 118.0(2) . . ?
C22 C23 C27 119.9(2) . . ?
C18 C23 C27 122.1(2) . . ?
C26 C24 C25 110.4(3) . . ?
C26 C24 C19 112.2(3) . . ?
C25 C24 C19 114.4(2) . . ?
C23 C27 C28 113.1(2) . . ?
C23 C27 C29 111.2(3) . . ?
C28 C27 C29 108.6(2) . . ?
C31 C30 C37 124.8(2) . . ?
C31 C30 Rh1 71.85(13) . . ?
C37 C30 Rh1 110.60(15) . . ?
C30 C31 C32 123.7(2) . . ?
C30 C31 Rh1 69.84(12) . . ?
C32 C31 Rh1 112.88(14) . . ?
C31 C32 C33 110.94(18) . . ?
C34 C33 C32 112.88(19) . . ?
C35 C34 C33 126.1(2) . . ?
C35 C34 Rh1 72.89(13) . . ?
C33 C34 Rh1 109.61(14) . . ?
C34 C35 C36 123.8(2) . . ?
C34 C35 Rh1 68.86(12) . . ?
C36 C35 Rh1 112.89(16) . . ?
C35 C36 C37 111.98(19) . . ?
C30 C37 C36 113.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.073

# Attachment 'cmpd7.CIF'

data_compound7
_database_code_depnum_ccdc_archive 'CCDC 685421'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H60 N3 Rh'
_chemical_formula_weight         673.81

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'
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   C2/c

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'
'-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                   40.659(8)
_cell_length_b                   11.960(2)
_cell_length_c                   23.891(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.90(3)
_cell_angle_gamma                90.00
_cell_volume                     10991(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4320
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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  'Nonius Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18381
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12544
_reflns_number_gt                9434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
The largest residual electron density peak (1.788 e-/A3) in the final
difference map of the crystal structure resides close to Rh(1).
The crystal structure contains 1.5 molecules in the asymmetric unit.
;

_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^)+(0.0532P)^2^+16.4861P] 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         12544
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Rh1 Rh 0.161123(5) 1.470796(19) 0.484802(9) 0.01844(7) Uani 1 1 d . . .
Rh2 Rh 0.0000 0.81582(3) 0.2500 0.01962(8) Uani 1 2 d S . .
N1 N 0.14062(5) 1.43435(19) 0.55248(9) 0.0169(5) Uani 1 1 d . . .
N2 N 0.18491(5) 1.5487(2) 0.56607(9) 0.0202(5) Uani 1 1 d . . .
N3 N 0.16469(5) 1.5183(2) 0.64945(9) 0.0204(5) Uani 1 1 d . . .
N4 N 0.02836(5) 0.96363(18) 0.27321(9) 0.0161(4) Uani 1 1 d . . .
N5 N 0.0000 1.1417(2) 0.2500 0.0127(6) Uani 1 2 d S . .
C1 C 0.16326(6) 1.5004(2) 0.59166(11) 0.0182(5) Uani 1 1 d . . .
C2 C 0.12479(6) 1.3362(2) 0.56544(11) 0.0175(5) Uani 1 1 d . . .
C3 C 0.14481(6) 1.2426(2) 0.59293(11) 0.0218(6) Uani 1 1 d . . .
C4 C 0.12762(8) 1.1486(3) 0.60333(12) 0.0295(7) Uani 1 1 d . . .
H4 H 0.1408 1.0851 0.6216 0.035 Uiso 1 1 calc R . .
C5 C 0.09163(8) 1.1451(3) 0.58764(13) 0.0335(7) Uani 1 1 d . . .
H5 H 0.0804 1.0807 0.5961 0.040 Uiso 1 1 calc R . .
C6 C 0.07239(7) 1.2357(3) 0.55979(12) 0.0287(7) Uani 1 1 d . . .
H6 H 0.0478 1.2327 0.5486 0.034 Uiso 1 1 calc R . .
C7 C 0.08815(6) 1.3316(2) 0.54754(11) 0.0216(6) Uani 1 1 d . . .
C8 C 0.18439(7) 1.2432(3) 0.60966(12) 0.0273(6) Uani 1 1 d . . .
H8 H 0.1924 1.3221 0.6193 0.033 Uiso 1 1 calc R . .
C9 C 0.19559(7) 1.2063(3) 0.55737(14) 0.0360(8) Uani 1 1 d . . .
H9A H 0.1879 1.1293 0.5465 0.054 Uiso 1 1 calc R . .
H9B H 0.2210 1.2101 0.5684 0.054 Uiso 1 1 calc R . .
H9C H 0.1851 1.2558 0.5236 0.054 Uiso 1 1 calc R . .
C10 C 0.20251(9) 1.1714(3) 0.66410(14) 0.0408(8) Uani 1 1 d . . .
H10A H 0.1941 1.1926 0.6967 0.061 Uiso 1 1 calc R . .
H10B H 0.2277 1.1835 0.6760 0.061 Uiso 1 1 calc R . .
H10C H 0.1974 1.0923 0.6544 0.061 Uiso 1 1 calc R . .
C11 C 0.06589(7) 1.4281(3) 0.51574(13) 0.0261(6) Uani 1 1 d . . .
H11 H 0.0817 1.4869 0.5092 0.031 Uiso 1 1 calc R . .
C12 C 0.04127(7) 1.3924(3) 0.45525(13) 0.0312(7) Uani 1 1 d . . .
H12A H 0.0546 1.3560 0.4328 0.047 Uiso 1 1 calc R . .
H12B H 0.0294 1.4584 0.4336 0.047 Uiso 1 1 calc R . .
H12C H 0.0240 1.3400 0.4606 0.047 Uiso 1 1 calc R . .
C13 C 0.04472(8) 1.4807(3) 0.55191(15) 0.0446(9) Uani 1 1 d . . .
H13A H 0.0278 1.4262 0.5567 0.067 Uiso 1 1 calc R . .
H13B H 0.0324 1.5468 0.5312 0.067 Uiso 1 1 calc R . .
H13C H 0.0604 1.5026 0.5909 0.067 Uiso 1 1 calc R . .
C14 C 0.19877(8) 1.6590(3) 0.57829(12) 0.0296(7) Uani 1 1 d . . .
C15 C 0.23503(8) 1.6726(3) 0.59416(13) 0.0408(9) Uani 1 1 d . . .
C16 C 0.24820(10) 1.7838(4) 0.60476(14) 0.0581(13) Uani 1 1 d . . .
H16 H 0.2726 1.7956 0.6167 0.070 Uiso 1 1 calc R . .
C17 C 0.22653(13) 1.8743(4) 0.59822(18) 0.0629(13) Uani 1 1 d . . .
H17 H 0.2359 1.9476 0.6056 0.075 Uiso 1 1 calc R . .
C18 C 0.19198(12) 1.8588(3) 0.58141(15) 0.0523(10) Uani 1 1 d . . .
H18 H 0.1773 1.9225 0.5765 0.063 Uiso 1 1 calc R . .
C19 C 0.17669(9) 1.7531(3) 0.57092(13) 0.0370(8) Uani 1 1 d . . .
C20 C 0.25885(8) 1.5744(4) 0.60001(15) 0.0531(11) Uani 1 1 d . . .
H20 H 0.2440 1.5062 0.5876 0.064 Uiso 1 1 calc R . .
C21 C 0.28129(9) 1.5852(4) 0.55898(17) 0.0633(13) Uani 1 1 d . . .
H21A H 0.2663 1.6029 0.5187 0.095 Uiso 1 1 calc R . .
H21B H 0.2934 1.5145 0.5587 0.095 Uiso 1 1 calc R . .
H21C H 0.2984 1.6452 0.5735 0.095 Uiso 1 1 calc R . .
C22 C 0.28299(10) 1.5554(6) 0.66384(19) 0.093(2) Uani 1 1 d . . .
H22A H 0.3000 1.6163 0.6753 0.139 Uiso 1 1 calc R . .
H22B H 0.2952 1.4840 0.6662 0.139 Uiso 1 1 calc R . .
H22C H 0.2692 1.5539 0.6907 0.139 Uiso 1 1 calc R . .
C23 C 0.13735(9) 1.7432(3) 0.55037(15) 0.0387(8) Uani 1 1 d . . .
H23 H 0.1317 1.6705 0.5658 0.046 Uiso 1 1 calc R . .
C24 C 0.11896(12) 1.8361(3) 0.57391(18) 0.0557(11) Uani 1 1 d . . .
H24A H 0.1206 1.9070 0.5544 0.083 Uiso 1 1 calc R . .
H24B H 0.1302 1.8440 0.6167 0.083 Uiso 1 1 calc R . .
H24C H 0.0944 1.8164 0.5656 0.083 Uiso 1 1 calc R . .
C25 C 0.12214(10) 1.7387(3) 0.48322(16) 0.0495(9) Uani 1 1 d . . .
H25A H 0.1287 1.8064 0.4663 0.074 Uiso 1 1 calc R . .
H25B H 0.0967 1.7341 0.4715 0.074 Uiso 1 1 calc R . .
H25C H 0.1311 1.6729 0.4686 0.074 Uiso 1 1 calc R . .
C26 C 0.13209(7) 1.5054(3) 0.66407(12) 0.0249(6) Uani 1 1 d . . .
H26 H 0.1131 1.4957 0.6254 0.030 Uiso 1 1 calc R . .
C27 C 0.12265(8) 1.6095(3) 0.69251(14) 0.0376(8) Uani 1 1 d . . .
H27A H 0.1392 1.6186 0.7325 0.056 Uiso 1 1 calc R . .
H27B H 0.0991 1.6014 0.6946 0.056 Uiso 1 1 calc R . .
H27C H 0.1236 1.6753 0.6687 0.056 Uiso 1 1 calc R . .
C28 C 0.13048(8) 1.4018(3) 0.70128(13) 0.0316(7) Uani 1 1 d . . .
H28A H 0.1393 1.3366 0.6858 0.047 Uiso 1 1 calc R . .
H28B H 0.1063 1.3883 0.6992 0.047 Uiso 1 1 calc R . .
H28C H 0.1447 1.4146 0.7425 0.047 Uiso 1 1 calc R . .
C29 C 0.19846(7) 1.5504(3) 0.69334(12) 0.0288(7) Uani 1 1 d . . .
H29 H 0.2158 1.5459 0.6717 0.035 Uiso 1 1 calc R . .
C30 C 0.21098(8) 1.4674(3) 0.74403(13) 0.0375(8) Uani 1 1 d . . .
H30A H 0.1964 1.4732 0.7695 0.056 Uiso 1 1 calc R . .
H30B H 0.2352 1.4840 0.7672 0.056 Uiso 1 1 calc R . .
H30C H 0.2095 1.3914 0.7281 0.056 Uiso 1 1 calc R . .
C31 C 0.20094(9) 1.6708(3) 0.71694(14) 0.0407(8) Uani 1 1 d . . .
H31A H 0.1874 1.7206 0.6853 0.061 Uiso 1 1 calc R . .
H31B H 0.2253 1.6946 0.7306 0.061 Uiso 1 1 calc R . .
H31C H 0.1917 1.6738 0.7500 0.061 Uiso 1 1 calc R . .
C32 C 0.19946(8) 1.4658(3) 0.44237(14) 0.0354(8) Uani 1 1 d . . .
H32 H 0.2160 1.4543 0.4804 0.042 Uiso 1 1 calc R . .
C33 C 0.18200(7) 1.5672(3) 0.43003(13) 0.0324(7) Uani 1 1 d . . .
H33 H 0.1877 1.6221 0.4604 0.039 Uiso 1 1 calc R . .
C34 C 0.15473(10) 1.5969(4) 0.37215(15) 0.0624(13) Uani 1 1 d . . .
H34A H 0.1472 1.6749 0.3746 0.075 Uiso 1 1 calc R . .
H34B H 0.1654 1.5938 0.3404 0.075 Uiso 1 1 calc R . .
C35 C 0.12335(8) 1.5233(3) 0.35512(13) 0.0330(7) Uani 1 1 d . . .
H35A H 0.1240 1.4752 0.3217 0.040 Uiso 1 1 calc R . .
H35B H 0.1024 1.5709 0.3409 0.040 Uiso 1 1 calc R . .
C36 C 0.12001(7) 1.4489(3) 0.40464(11) 0.0233(6) Uani 1 1 d . . .
H36 H 0.1054 1.4730 0.4262 0.028 Uiso 1 1 calc R . .
C37 C 0.13729(7) 1.3476(3) 0.41988(12) 0.0257(6) Uani 1 1 d . . .
H37 H 0.1330 1.3048 0.4503 0.031 Uiso 1 1 calc R . .
C38 C 0.16247(8) 1.3011(3) 0.39125(15) 0.0391(8) Uani 1 1 d . . .
H38A H 0.1708 1.2274 0.4091 0.047 Uiso 1 1 calc R . .
H38B H 0.1499 1.2889 0.3487 0.047 Uiso 1 1 calc R . .
C39 C 0.19290(11) 1.3728(4) 0.3969(2) 0.0697(14) Uani 1 1 d . . .
H39A H 0.1900 1.4068 0.3579 0.084 Uiso 1 1 calc R . .
H39B H 0.2138 1.3247 0.4071 0.084 Uiso 1 1 calc R . .
C40 C 0.0000 1.0279(3) 0.2500 0.0168(7) Uani 1 2 d S . .
C41 C 0.05687(6) 0.9921(2) 0.32380(12) 0.0193(6) Uani 1 1 d . . .
C42 C 0.09055(7) 0.9948(2) 0.31924(12) 0.0224(6) Uani 1 1 d . . .
C43 C 0.11869(7) 1.0208(3) 0.36916(13) 0.0285(7) Uani 1 1 d . . .
H43 H 0.1414 1.0229 0.3662 0.034 Uiso 1 1 calc R . .
C44 C 0.11410(8) 1.0435(3) 0.42289(14) 0.0336(7) Uani 1 1 d . . .
H44 H 0.1335 1.0623 0.4563 0.040 Uiso 1 1 calc R . .
C45 C 0.08112(8) 1.0386(3) 0.42778(13) 0.0297(7) Uani 1 1 d . . .
H45 H 0.0782 1.0537 0.4649 0.036 Uiso 1 1 calc R . .
C46 C 0.05208(7) 1.0118(2) 0.37933(12) 0.0232(6) Uani 1 1 d . . .
C47 C 0.09698(7) 0.9679(3) 0.26140(13) 0.0264(6) Uani 1 1 d . . .
H47 H 0.0740 0.9545 0.2305 0.032 Uiso 1 1 calc R . .
C48 C 0.11859(7) 0.8606(3) 0.26784(16) 0.0371(8) Uani 1 1 d . . .
H48A H 0.1418 0.8729 0.2965 0.056 Uiso 1 1 calc R . .
H48B H 0.1208 0.8406 0.2294 0.056 Uiso 1 1 calc R . .
H48C H 0.1070 0.7997 0.2817 0.056 Uiso 1 1 calc R . .
C49 C 0.11485(8) 1.0633(3) 0.24037(15) 0.0377(8) Uani 1 1 d . . .
H49A H 0.1005 1.1308 0.2351 0.057 Uiso 1 1 calc R . .
H49B H 0.1179 1.0429 0.2026 0.057 Uiso 1 1 calc R . .
H49C H 0.1376 1.0775 0.2699 0.057 Uiso 1 1 calc R . .
C50 C 0.01685(8) 0.9975(3) 0.38791(13) 0.0303(7) Uani 1 1 d . . .
H50 H -0.0014 1.0168 0.3496 0.036 Uiso 1 1 calc R . .
C51 C 0.01141(9) 1.0737(3) 0.43566(15) 0.0436(9) Uani 1 1 d . . .
H51A H 0.0262 1.0485 0.4747 0.065 Uiso 1 1 calc R . .
H51B H -0.0130 1.0707 0.4338 0.065 Uiso 1 1 calc R . .
H51C H 0.0175 1.1507 0.4290 0.065 Uiso 1 1 calc R . .
C52 C 0.01119(10) 0.8770(3) 0.40183(18) 0.0496(10) Uani 1 1 d . . .
H52A H 0.0125 0.8289 0.3694 0.074 Uiso 1 1 calc R . .
H52B H -0.0118 0.8692 0.4065 0.074 Uiso 1 1 calc R . .
H52C H 0.0291 0.8548 0.4386 0.074 Uiso 1 1 calc R . .
C53 C 0.03153(7) 1.2014(2) 0.24694(12) 0.0239(6) Uani 1 1 d . . .
H53 H 0.0474 1.1417 0.2412 0.029 Uiso 1 1 calc R . .
C54 C 0.02409(8) 1.2774(3) 0.19258(15) 0.0379(8) Uani 1 1 d . . .
H54A H 0.0091 1.2379 0.1576 0.057 Uiso 1 1 calc R . .
H54B H 0.0460 1.2975 0.1864 0.057 Uiso 1 1 calc R . .
H54C H 0.0123 1.3455 0.1989 0.057 Uiso 1 1 calc R . .
C55 C 0.05275(7) 1.2652(3) 0.30249(14) 0.0338(7) Uani 1 1 d . . .
H55A H 0.0407 1.3348 0.3056 0.051 Uiso 1 1 calc R . .
H55B H 0.0758 1.2826 0.2999 0.051 Uiso 1 1 calc R . .
H55C H 0.0553 1.2189 0.3375 0.051 Uiso 1 1 calc R . .
C56 C 0.02066(10) 0.6039(3) 0.3237(2) 0.0622(12) Uani 1 1 d . . .
H56A H 0.0270 0.5306 0.3109 0.075 Uiso 1 1 calc R . .
H56B H 0.0306 0.6073 0.3673 0.075 Uiso 1 1 calc R . .
C57 C 0.03694(8) 0.6955(3) 0.29751(16) 0.0356(8) Uani 1 1 d . . .
H57 H 0.0487 0.7547 0.3226 0.043 Uiso 1 1 calc R . .
C58 C 0.03555(8) 0.6971(3) 0.23869(15) 0.0343(7) Uani 1 1 d . . .
H58 H 0.0466 0.7576 0.2262 0.041 Uiso 1 1 calc R . .
C59 C 0.01793(10) 0.6107(4) 0.1934(2) 0.0659(13) Uani 1 1 d . . .
H59A H 0.0240 0.6255 0.1572 0.079 Uiso 1 1 calc R . .
H59B H 0.0276 0.5366 0.2086 0.079 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 0.01804(10) 0.02412(14) 0.01407(11) -0.00064(9) 0.00645(8) -0.00450(9)
Rh2 0.01982(14) 0.01380(17) 0.02569(17) 0.000 0.00798(12) 0.000
N1 0.0164(10) 0.0196(12) 0.0152(10) 0.0008(9) 0.0056(8) -0.0007(9)
N2 0.0184(10) 0.0291(14) 0.0123(10) -0.0004(10) 0.0036(8) -0.0065(10)
N3 0.0173(10) 0.0306(15) 0.0129(10) -0.0016(10) 0.0045(8) -0.0048(10)
N4 0.0158(10) 0.0159(12) 0.0154(10) 0.0006(9) 0.0035(8) 0.0009(9)
N5 0.0108(12) 0.0102(16) 0.0162(14) 0.000 0.0030(11) 0.000
C1 0.0160(11) 0.0199(15) 0.0190(13) 0.0018(11) 0.0059(10) 0.0005(10)
C2 0.0192(11) 0.0202(15) 0.0142(12) -0.0018(11) 0.0071(10) -0.0045(11)
C3 0.0237(12) 0.0252(16) 0.0153(13) -0.0006(12) 0.0046(10) -0.0010(12)
C4 0.0401(16) 0.0228(17) 0.0223(15) 0.0055(13) 0.0057(12) 0.0003(14)
C5 0.0424(17) 0.0311(19) 0.0277(16) 0.0022(14) 0.0123(13) -0.0168(15)
C6 0.0268(13) 0.0365(19) 0.0239(15) -0.0022(14) 0.0098(11) -0.0128(14)
C7 0.0205(12) 0.0292(17) 0.0159(13) -0.0017(12) 0.0071(10) -0.0037(12)
C8 0.0243(13) 0.0257(17) 0.0264(15) 0.0040(13) 0.0006(11) 0.0034(12)
C9 0.0262(14) 0.043(2) 0.0368(18) 0.0052(15) 0.0079(13) 0.0110(14)
C10 0.0425(18) 0.040(2) 0.0283(17) 0.0036(15) -0.0051(14) 0.0108(16)
C11 0.0171(12) 0.0325(18) 0.0282(15) 0.0004(13) 0.0068(11) -0.0008(12)
C12 0.0238(13) 0.043(2) 0.0263(15) 0.0069(14) 0.0077(12) 0.0006(14)
C13 0.0215(14) 0.071(3) 0.0377(19) -0.0110(18) 0.0043(13) 0.0122(16)
C14 0.0364(15) 0.039(2) 0.0146(13) -0.0041(13) 0.0096(12) -0.0200(15)
C15 0.0349(16) 0.066(3) 0.0205(15) -0.0012(16) 0.0083(13) -0.0239(17)
C16 0.058(2) 0.094(4) 0.0236(17) -0.013(2) 0.0141(16) -0.057(3)
C17 0.101(4) 0.048(3) 0.048(2) -0.017(2) 0.037(2) -0.040(3)
C18 0.089(3) 0.037(2) 0.037(2) -0.0110(17) 0.028(2) -0.031(2)
C19 0.066(2) 0.0279(19) 0.0208(15) -0.0043(14) 0.0186(15) -0.0151(17)
C20 0.0245(15) 0.096(3) 0.037(2) 0.010(2) 0.0066(14) -0.0203(19)
C21 0.0382(19) 0.111(4) 0.045(2) 0.000(2) 0.0194(17) -0.020(2)
C22 0.0313(19) 0.198(7) 0.048(3) 0.034(3) 0.0119(18) -0.004(3)
C23 0.057(2) 0.0228(18) 0.0403(19) 0.0016(15) 0.0206(16) 0.0021(16)
C24 0.087(3) 0.037(2) 0.049(2) 0.0001(18) 0.031(2) 0.016(2)
C25 0.067(2) 0.034(2) 0.042(2) -0.0028(17) 0.0116(18) 0.0105(19)
C26 0.0251(13) 0.0341(18) 0.0196(14) -0.0028(12) 0.0129(11) -0.0014(12)
C27 0.0432(17) 0.043(2) 0.0330(17) -0.0020(16) 0.0217(14) 0.0083(16)
C28 0.0394(16) 0.038(2) 0.0241(15) 0.0000(14) 0.0198(13) -0.0049(14)
C29 0.0246(13) 0.044(2) 0.0164(14) -0.0010(13) 0.0043(11) -0.0088(13)
C30 0.0316(15) 0.055(2) 0.0207(15) 0.0021(15) 0.0020(12) -0.0005(16)
C31 0.0481(19) 0.044(2) 0.0262(17) -0.0067(15) 0.0061(14) -0.0158(17)
C32 0.0304(15) 0.054(2) 0.0306(17) -0.0079(16) 0.0217(13) -0.0115(15)
C33 0.0321(15) 0.048(2) 0.0201(15) 0.0025(14) 0.0125(12) -0.0136(15)
C34 0.052(2) 0.101(4) 0.0283(19) 0.028(2) 0.0044(16) -0.029(2)
C35 0.0352(16) 0.037(2) 0.0214(15) 0.0054(14) 0.0015(12) -0.0043(14)
C36 0.0203(12) 0.0331(18) 0.0150(13) -0.0039(12) 0.0038(10) -0.0051(12)
C37 0.0280(13) 0.0312(18) 0.0169(13) -0.0034(12) 0.0058(11) -0.0053(13)
C38 0.0407(17) 0.041(2) 0.0344(18) -0.0138(16) 0.0110(14) 0.0035(16)
C39 0.066(2) 0.082(3) 0.088(3) -0.046(3) 0.063(3) -0.031(2)
C40 0.0166(16) 0.017(2) 0.0173(18) 0.000 0.0062(14) 0.000
C41 0.0209(12) 0.0154(14) 0.0204(13) 0.0039(11) 0.0048(10) 0.0009(11)
C42 0.0201(12) 0.0220(16) 0.0229(14) 0.0033(12) 0.0037(11) -0.0001(11)
C43 0.0195(13) 0.0298(18) 0.0335(16) 0.0033(14) 0.0047(12) -0.0035(12)
C44 0.0326(15) 0.032(2) 0.0265(16) 0.0017(14) -0.0038(12) -0.0071(14)
C45 0.0375(16) 0.0292(18) 0.0199(14) 0.0046(13) 0.0058(12) -0.0024(14)
C46 0.0269(13) 0.0199(16) 0.0226(14) 0.0037(12) 0.0077(11) -0.0014(12)
C47 0.0205(13) 0.0306(18) 0.0304(16) -0.0020(13) 0.0115(11) -0.0007(12)
C48 0.0257(14) 0.035(2) 0.053(2) -0.0057(16) 0.0154(14) 0.0024(14)
C49 0.0339(16) 0.043(2) 0.044(2) 0.0051(16) 0.0230(15) -0.0004(15)
C50 0.0317(15) 0.0381(19) 0.0249(15) -0.0024(14) 0.0143(13) -0.0039(14)
C51 0.058(2) 0.042(2) 0.041(2) -0.0030(17) 0.0305(17) 0.0012(18)
C52 0.063(2) 0.038(2) 0.063(2) -0.0038(19) 0.043(2) -0.0145(19)
C53 0.0254(13) 0.0166(15) 0.0293(15) 0.0012(12) 0.0085(11) -0.0046(12)
C54 0.0384(16) 0.033(2) 0.0421(19) 0.0113(16) 0.0127(14) -0.0084(15)
C55 0.0310(15) 0.0257(18) 0.0387(18) -0.0041(14) 0.0028(13) -0.0093(14)
C56 0.060(2) 0.039(2) 0.096(3) 0.037(2) 0.038(2) 0.017(2)
C57 0.0362(16) 0.0178(17) 0.055(2) 0.0100(15) 0.0184(15) 0.0115(14)
C58 0.0329(15) 0.0188(17) 0.055(2) 0.0001(15) 0.0185(15) 0.0086(13)
C59 0.060(2) 0.048(3) 0.093(3) -0.036(3) 0.030(2) 0.005(2)

_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 N2 2.087(2) . ?
Rh1 N1 2.091(2) . ?
Rh1 C36 2.111(3) . ?
Rh1 C33 2.117(3) . ?
Rh1 C32 2.118(3) . ?
Rh1 C37 2.131(3) . ?
Rh2 N4 2.085(2) 2 ?
Rh2 N4 2.085(2) . ?
Rh2 C58 2.105(3) . ?
Rh2 C58 2.105(3) 2 ?
Rh2 C57 2.124(3) . ?
Rh2 C57 2.124(3) 2 ?
N1 C1 1.337(3) . ?
N1 C2 1.420(3) . ?
N2 C1 1.353(3) . ?
N2 C14 1.427(4) . ?
N3 C1 1.380(3) . ?
N3 C29 1.483(3) . ?
N3 C26 1.484(3) . ?
N4 C40 1.347(3) . ?
N4 C41 1.419(3) . ?
N5 C40 1.360(5) . ?
N5 C53 1.490(3) 2 ?
N5 C53 1.490(3) . ?
C2 C7 1.412(3) . ?
C2 C3 1.414(4) . ?
C3 C4 1.388(4) . ?
C3 C8 1.527(3) . ?
C4 C5 1.389(4) . ?
C5 C6 1.375(5) . ?
C6 C7 1.391(4) . ?
C7 C11 1.510(4) . ?
C8 C9 1.527(4) . ?
C8 C10 1.533(4) . ?
C11 C12 1.528(4) . ?
C11 C13 1.538(4) . ?
C14 C15 1.408(4) . ?
C14 C19 1.414(5) . ?
C15 C16 1.426(6) . ?
C15 C20 1.499(6) . ?
C16 C17 1.371(6) . ?
C17 C18 1.343(6) . ?
C18 C19 1.396(5) . ?
C19 C23 1.518(5) . ?
C20 C22 1.540(5) . ?
C20 C21 1.546(4) . ?
C23 C25 1.522(5) . ?
C23 C24 1.544(5) . ?
C26 C27 1.525(4) . ?
C26 C28 1.538(4) . ?
C29 C30 1.521(4) . ?
C29 C31 1.537(5) . ?
C32 C33 1.388(5) . ?
C32 C39 1.516(5) . ?
C33 C34 1.508(5) . ?
C34 C35 1.494(5) . ?
C35 C36 1.521(4) . ?
C36 C37 1.388(4) . ?
C37 C38 1.510(4) . ?
C38 C39 1.474(5) . ?
C40 N4 1.347(3) 2 ?
C41 C42 1.409(3) . ?
C41 C46 1.422(4) . ?
C42 C43 1.394(4) . ?
C42 C47 1.522(4) . ?
C43 C44 1.382(4) . ?
C44 C45 1.384(4) . ?
C45 C46 1.397(4) . ?
C46 C50 1.521(4) . ?
C47 C49 1.523(4) . ?
C47 C48 1.534(4) . ?
C50 C52 1.513(5) . ?
C50 C51 1.531(4) . ?
C53 C55 1.532(4) . ?
C53 C54 1.533(4) . ?
C56 C59 1.490(5) 2 ?
C56 C57 1.515(5) . ?
C57 C58 1.388(5) . ?
C58 C59 1.500(5) . ?
C59 C56 1.490(5) 2 ?

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
N2 Rh1 N1 63.54(8) . . ?
N2 Rh1 C36 153.04(10) . . ?
N1 Rh1 C36 106.19(9) . . ?
N2 Rh1 C33 100.03(11) . . ?
N1 Rh1 C33 158.69(12) . . ?
C36 Rh1 C33 82.24(11) . . ?
N2 Rh1 C32 105.47(11) . . ?
N1 Rh1 C32 154.66(12) . . ?
C36 Rh1 C32 92.96(11) . . ?
C33 Rh1 C32 38.26(13) . . ?
N2 Rh1 C37 161.83(10) . . ?
N1 Rh1 C37 102.57(10) . . ?
C36 Rh1 C37 38.21(11) . . ?
C33 Rh1 C37 96.04(12) . . ?
C32 Rh1 C37 82.16(11) . . ?
N4 Rh2 N4 64.06(11) 2 . ?
N4 Rh2 C58 151.80(11) 2 . ?
N4 Rh2 C58 105.21(10) . . ?
N4 Rh2 C58 105.21(10) 2 2 ?
N4 Rh2 C58 151.80(11) . 2 ?
C58 Rh2 C58 95.17(18) . 2 ?
N4 Rh2 C57 161.99(12) 2 . ?
N4 Rh2 C57 101.42(11) . . ?
C58 Rh2 C57 38.32(13) . . ?
C58 Rh2 C57 82.55(12) 2 . ?
N4 Rh2 C57 101.42(11) 2 2 ?
N4 Rh2 C57 161.99(12) . 2 ?
C58 Rh2 C57 82.55(12) . 2 ?
C58 Rh2 C57 38.32(13) 2 2 ?
C57 Rh2 C57 94.7(2) . 2 ?
C1 N1 C2 126.4(2) . . ?
C1 N1 Rh1 93.55(15) . . ?
C2 N1 Rh1 131.54(17) . . ?
C1 N2 C14 125.0(2) . . ?
C1 N2 Rh1 93.23(16) . . ?
C14 N2 Rh1 129.51(17) . . ?
C1 N3 C29 118.5(2) . . ?
C1 N3 C26 117.9(2) . . ?
C29 N3 C26 123.6(2) . . ?
C40 N4 C41 124.6(2) . . ?
C40 N4 Rh2 92.78(17) . . ?
C41 N4 Rh2 131.19(17) . . ?
C40 N5 C53 118.66(15) . 2 ?
C40 N5 C53 118.66(15) . . ?
C53 N5 C53 122.7(3) 2 . ?
N1 C1 N2 109.7(2) . . ?
N1 C1 N3 126.1(2) . . ?
N2 C1 N3 124.3(2) . . ?
C7 C2 C3 120.1(2) . . ?
C7 C2 N1 118.3(2) . . ?
C3 C2 N1 121.5(2) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 C8 120.4(3) . . ?
C2 C3 C8 121.1(2) . . ?
C3 C4 C5 121.6(3) . . ?
C6 C5 C4 119.4(3) . . ?
C5 C6 C7 121.5(3) . . ?
C6 C7 C2 118.7(3) . . ?
C6 C7 C11 119.6(2) . . ?
C2 C7 C11 121.6(2) . . ?
C3 C8 C9 110.7(2) . . ?
C3 C8 C10 113.3(2) . . ?
C9 C8 C10 110.1(3) . . ?
C7 C11 C12 111.4(3) . . ?
C7 C11 C13 112.5(2) . . ?
C12 C11 C13 109.3(2) . . ?
C15 C14 C19 120.6(3) . . ?
C15 C14 N2 118.1(3) . . ?
C19 C14 N2 121.1(3) . . ?
C14 C15 C16 117.1(4) . . ?
C14 C15 C20 121.5(3) . . ?
C16 C15 C20 121.4(3) . . ?
C17 C16 C15 121.7(3) . . ?
C18 C17 C16 119.8(4) . . ?
C17 C18 C19 122.7(4) . . ?
C18 C19 C14 118.1(3) . . ?
C18 C19 C23 119.3(3) . . ?
C14 C19 C23 122.6(3) . . ?
C15 C20 C22 113.1(4) . . ?
C15 C20 C21 111.8(3) . . ?
C22 C20 C21 108.8(3) . . ?
C19 C23 C25 111.7(3) . . ?
C19 C23 C24 114.2(3) . . ?
C25 C23 C24 109.3(3) . . ?
N3 C26 C27 113.1(2) . . ?
N3 C26 C28 115.4(2) . . ?
C27 C26 C28 109.6(2) . . ?
N3 C29 C30 112.8(2) . . ?
N3 C29 C31 115.9(3) . . ?
C30 C29 C31 110.7(3) . . ?
C33 C32 C39 122.0(3) . . ?
C33 C32 Rh1 70.84(16) . . ?
C39 C32 Rh1 112.2(2) . . ?
C32 C33 C34 125.1(3) . . ?
C32 C33 Rh1 70.91(17) . . ?
C34 C33 Rh1 111.8(2) . . ?
C35 C34 C33 114.9(3) . . ?
C34 C35 C36 114.6(2) . . ?
C37 C36 C35 123.3(2) . . ?
C37 C36 Rh1 71.66(16) . . ?
C35 C36 Rh1 112.91(18) . . ?
C36 C37 C38 124.2(3) . . ?
C36 C37 Rh1 70.13(16) . . ?
C38 C37 Rh1 111.67(19) . . ?
C39 C38 C37 114.6(3) . . ?
C38 C39 C32 116.1(3) . . ?
N4 C40 N4 110.4(3) 2 . ?
N4 C40 N5 124.81(16) 2 . ?
N4 C40 N5 124.81(16) . . ?
C42 C41 N4 119.1(2) . . ?
C42 C41 C46 119.9(2) . . ?
N4 C41 C46 120.9(2) . . ?
C43 C42 C41 119.2(3) . . ?
C43 C42 C47 119.3(2) . . ?
C41 C42 C47 121.5(2) . . ?
C44 C43 C42 121.2(3) . . ?
C43 C44 C45 119.7(3) . . ?
C44 C45 C46 121.4(3) . . ?
C45 C46 C41 118.5(2) . . ?
C45 C46 C50 119.6(3) . . ?
C41 C46 C50 121.8(2) . . ?
C42 C47 C49 112.4(3) . . ?
C42 C47 C48 110.3(2) . . ?
C49 C47 C48 109.9(2) . . ?
C52 C50 C46 110.7(3) . . ?
C52 C50 C51 109.5(3) . . ?
C46 C50 C51 113.8(3) . . ?
N5 C53 C55 116.6(2) . . ?
N5 C53 C54 112.9(2) . . ?
C55 C53 C54 109.9(3) . . ?
C59 C56 C57 114.2(3) 2 . ?
C58 C57 C56 123.2(4) . . ?
C58 C57 Rh2 70.10(18) . . ?
C56 C57 Rh2 112.5(2) . . ?
C57 C58 C59 125.0(3) . . ?
C57 C58 Rh2 71.58(17) . . ?
C59 C58 Rh2 111.7(2) . . ?
C56 C59 C58 116.7(3) 2 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.090

# Attachment 'cmpd8.CIF'

data_compound8
_database_code_depnum_ccdc_archive 'CCDC 685422'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H82 N3 Rh'
_chemical_formula_weight         840.11

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'
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   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1799(3)
_cell_length_b                   23.6855(4)
_cell_length_c                   16.3738(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4440(10)
_cell_angle_gamma                90.00
_cell_volume                     4629.72(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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 X8 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52844
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         27.62
_reflns_number_total             10698
_reflns_number_gt                9407
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
The asymmetric unit of the crystal structure contains a full molecule of
hexane that is disordered over 2 sites. This disorder was successfully
modelled.
;

_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^)+(0.0336P)^2^+4.4387P] 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         10698
_refine_ls_number_parameters     503
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.032
_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 0.771652(10) 0.143160(5) -0.007432(8) 0.01245(4) Uani 1 1 d . . .
N1 N 0.70235(11) 0.10540(6) -0.12130(8) 0.0131(3) Uani 1 1 d . . .
N2 N 0.81587(11) 0.17828(6) -0.11374(8) 0.0134(3) Uani 1 1 d . . .
N3 N 0.74333(12) 0.13987(6) -0.25113(9) 0.0143(3) Uani 1 1 d . . .
C1 C 0.75350(13) 0.14107(6) -0.16580(10) 0.0123(3) Uani 1 1 d . . .
C2 C 0.59474(13) 0.08067(7) -0.14734(10) 0.0139(3) Uani 1 1 d . . .
C3 C 0.58268(14) 0.02202(7) -0.13843(10) 0.0151(3) Uani 1 1 d . . .
C4 C 0.47734(15) -0.00227(8) -0.16480(11) 0.0201(3) Uani 1 1 d . . .
H4 H 0.4694 -0.0420 -0.1611 0.024 Uiso 1 1 calc R . .
C5 C 0.38434(15) 0.03018(8) -0.19615(12) 0.0237(4) Uani 1 1 d . . .
H5 H 0.3135 0.0128 -0.2149 0.028 Uiso 1 1 calc R . .
C6 C 0.39520(15) 0.08813(8) -0.19997(11) 0.0221(4) Uani 1 1 d . . .
H6 H 0.3306 0.1105 -0.2195 0.026 Uiso 1 1 calc R . .
C7 C 0.49897(14) 0.11457(7) -0.17572(10) 0.0171(3) Uani 1 1 d . . .
C8 C 0.67971(14) -0.01573(7) -0.09796(11) 0.0168(3) Uani 1 1 d . . .
H8 H 0.7465 0.0087 -0.0778 0.020 Uiso 1 1 calc R . .
C9 C 0.71091(19) -0.05931(9) -0.15864(12) 0.0305(4) Uani 1 1 d . . .
H9A H 0.7722 -0.0830 -0.1295 0.046 Uiso 1 1 calc R . .
H9B H 0.7348 -0.0398 -0.2049 0.046 Uiso 1 1 calc R . .
H9C H 0.6457 -0.0830 -0.1803 0.046 Uiso 1 1 calc R . .
C10 C 0.65043(16) -0.04663(8) -0.02279(11) 0.0223(4) Uani 1 1 d . . .
H10A H 0.6262 -0.0192 0.0147 0.033 Uiso 1 1 calc R . .
H10B H 0.7166 -0.0669 0.0070 0.033 Uiso 1 1 calc R . .
H10C H 0.5898 -0.0736 -0.0420 0.033 Uiso 1 1 calc R . .
C11 C 0.50533(15) 0.17870(7) -0.17712(12) 0.0214(4) Uani 1 1 d . . .
H11 H 0.5809 0.1892 -0.1876 0.026 Uiso 1 1 calc R . .
C12 C 0.4955(2) 0.20270(9) -0.09240(14) 0.0346(5) Uani 1 1 d . . .
H12A H 0.4239 0.1912 -0.0790 0.052 Uiso 1 1 calc R . .
H12B H 0.4993 0.2440 -0.0941 0.052 Uiso 1 1 calc R . .
H12C H 0.5572 0.1884 -0.0497 0.052 Uiso 1 1 calc R . .
C13 C 0.41758(17) 0.20573(9) -0.24571(14) 0.0314(4) Uani 1 1 d . . .
H13A H 0.3430 0.2008 -0.2327 0.047 Uiso 1 1 calc R . .
H13B H 0.4199 0.1876 -0.2992 0.047 Uiso 1 1 calc R . .
H13C H 0.4336 0.2461 -0.2492 0.047 Uiso 1 1 calc R . .
C14 C 0.92093(13) 0.20149(7) -0.12174(10) 0.0144(3) Uani 1 1 d . . .
C15 C 0.93601(15) 0.26018(7) -0.11342(10) 0.0183(3) Uani 1 1 d . . .
C16 C 1.03905(16) 0.28340(8) -0.12074(12) 0.0256(4) Uani 1 1 d . . .
H16 H 1.0490 0.3232 -0.1171 0.031 Uiso 1 1 calc R . .
C17 C 1.12655(16) 0.24973(9) -0.13308(12) 0.0284(4) Uani 1 1 d . . .
H17 H 1.1956 0.2663 -0.1391 0.034 Uiso 1 1 calc R . .
C18 C 1.11337(15) 0.19185(9) -0.13660(11) 0.0243(4) Uani 1 1 d . . .
H18 H 1.1749 0.1688 -0.1428 0.029 Uiso 1 1 calc R . .
C19 C 1.01182(14) 0.16653(7) -0.13122(10) 0.0177(3) Uani 1 1 d . . .
C20 C 0.84479(16) 0.29899(7) -0.09435(11) 0.0210(4) Uani 1 1 d . . .
H20 H 0.7803 0.2751 -0.0859 0.025 Uiso 1 1 calc R . .
C21 C 0.88767(18) 0.33196(8) -0.01366(12) 0.0275(4) Uani 1 1 d . . .
H21A H 0.9477 0.3576 -0.0219 0.041 Uiso 1 1 calc R . .
H21B H 0.9167 0.3055 0.0314 0.041 Uiso 1 1 calc R . .
H21C H 0.8261 0.3539 0.0010 0.041 Uiso 1 1 calc R . .
C22 C 0.8023(2) 0.34051(9) -0.16519(13) 0.0347(5) Uani 1 1 d . . .
H22A H 0.8646 0.3640 -0.1751 0.052 Uiso 1 1 calc R . .
H22B H 0.7443 0.3647 -0.1498 0.052 Uiso 1 1 calc R . .
H22C H 0.7707 0.3195 -0.2160 0.052 Uiso 1 1 calc R . .
C23 C 1.00137(15) 0.10257(8) -0.13400(12) 0.0220(4) Uani 1 1 d . . .
H23 H 0.9228 0.0933 -0.1618 0.026 Uiso 1 1 calc R . .
C24 C 1.07966(18) 0.07420(9) -0.18415(14) 0.0318(4) Uani 1 1 d . . .
H24A H 1.0731 0.0932 -0.2381 0.048 Uiso 1 1 calc R . .
H24B H 1.0588 0.0344 -0.1932 0.048 Uiso 1 1 calc R . .
H24C H 1.1571 0.0768 -0.1533 0.048 Uiso 1 1 calc R . .
C25 C 1.02075(18) 0.07803(9) -0.04572(14) 0.0342(5) Uani 1 1 d . . .
H25A H 1.0955 0.0887 -0.0154 0.051 Uiso 1 1 calc R . .
H25B H 1.0150 0.0368 -0.0488 0.051 Uiso 1 1 calc R . .
H25C H 0.9641 0.0929 -0.0165 0.051 Uiso 1 1 calc R . .
C26 C 0.71459(15) 0.08523(7) -0.29493(11) 0.0181(3) Uani 1 1 d . . .
H26 H 0.7180 0.0563 -0.2501 0.022 Uiso 1 1 calc R . .
C27 C 0.80044(17) 0.06649(8) -0.34639(12) 0.0244(4) Uani 1 1 d . . .
H27A H 0.7955 0.0915 -0.3954 0.029 Uiso 1 1 calc R . .
H27B H 0.8769 0.0697 -0.3122 0.029 Uiso 1 1 calc R . .
C28 C 0.7789(2) 0.00541(9) -0.37553(13) 0.0338(5) Uani 1 1 d . . .
H28A H 0.8330 -0.0054 -0.4106 0.041 Uiso 1 1 calc R . .
H28B H 0.7904 -0.0199 -0.3265 0.041 Uiso 1 1 calc R . .
C29 C 0.6599(2) -0.00191(9) -0.42536(13) 0.0392(6) Uani 1 1 d . . .
H29A H 0.6516 0.0193 -0.4783 0.047 Uiso 1 1 calc R . .
H29B H 0.6461 -0.0423 -0.4391 0.047 Uiso 1 1 calc R . .
C30 C 0.5740(2) 0.01911(9) -0.37669(13) 0.0356(5) Uani 1 1 d . . .
H30A H 0.5762 -0.0051 -0.3271 0.043 Uiso 1 1 calc R . .
H30B H 0.4981 0.0162 -0.4120 0.043 Uiso 1 1 calc R . .
C31 C 0.59679(16) 0.08052(8) -0.34889(11) 0.0250(4) Uani 1 1 d . . .
H31A H 0.5907 0.1052 -0.3984 0.030 Uiso 1 1 calc R . .
H31B H 0.5405 0.0930 -0.3166 0.030 Uiso 1 1 calc R . .
C32 C 0.76645(14) 0.19244(7) -0.29464(10) 0.0153(3) Uani 1 1 d . . .
H32 H 0.7722 0.2233 -0.2523 0.018 Uiso 1 1 calc R . .
C33 C 0.87692(14) 0.19377(7) -0.32658(11) 0.0181(3) Uani 1 1 d . . .
H33A H 0.9394 0.1819 -0.2815 0.022 Uiso 1 1 calc R . .
H33B H 0.8726 0.1670 -0.3735 0.022 Uiso 1 1 calc R . .
C34 C 0.89908(15) 0.25326(8) -0.35557(12) 0.0232(4) Uani 1 1 d . . .
H34A H 0.9070 0.2796 -0.3079 0.028 Uiso 1 1 calc R . .
H34B H 0.9702 0.2535 -0.3762 0.028 Uiso 1 1 calc R . .
C35 C 0.80403(16) 0.27304(8) -0.42466(12) 0.0241(4) Uani 1 1 d . . .
H35A H 0.8026 0.2497 -0.4750 0.029 Uiso 1 1 calc R . .
H35B H 0.8175 0.3127 -0.4391 0.029 Uiso 1 1 calc R . .
C36 C 0.69101(16) 0.26879(8) -0.39827(12) 0.0235(4) Uani 1 1 d . . .
H36A H 0.6306 0.2780 -0.4464 0.028 Uiso 1 1 calc R . .
H36B H 0.6881 0.2968 -0.3539 0.028 Uiso 1 1 calc R . .
C37 C 0.67087(14) 0.20958(8) -0.36626(11) 0.0198(3) Uani 1 1 d . . .
H37A H 0.6655 0.1820 -0.4123 0.024 Uiso 1 1 calc R . .
H37B H 0.5991 0.2091 -0.3466 0.024 Uiso 1 1 calc R . .
C38 C 0.77686(15) 0.08105(7) 0.08650(10) 0.0190(3) Uani 1 1 d . . .
H38 H 0.7955 0.0550 0.0472 0.023 Uiso 1 1 calc R . .
C39 C 0.67074(15) 0.10607(7) 0.06947(11) 0.0183(3) Uani 1 1 d . . .
H39 H 0.6204 0.0950 0.0200 0.022 Uiso 1 1 calc R . .
C40 C 0.63117(16) 0.14958(8) 0.12477(12) 0.0222(4) Uani 1 1 d . . .
H40A H 0.6176 0.1308 0.1759 0.027 Uiso 1 1 calc R . .
H40B H 0.5592 0.1657 0.0952 0.027 Uiso 1 1 calc R . .
C41 C 0.71623(15) 0.19763(8) 0.14939(11) 0.0215(4) Uani 1 1 d . . .
H41A H 0.6756 0.2328 0.1571 0.026 Uiso 1 1 calc R . .
H41B H 0.7658 0.1883 0.2032 0.026 Uiso 1 1 calc R . .
C42 C 0.78755(14) 0.20760(7) 0.08396(10) 0.0169(3) Uani 1 1 d . . .
H42 H 0.7595 0.2322 0.0389 0.020 Uiso 1 1 calc R . .
C43 C 0.89209(14) 0.18240(7) 0.08685(10) 0.0182(3) Uani 1 1 d . . .
H43 H 0.9323 0.1926 0.0450 0.022 Uiso 1 1 calc R . .
C44 C 0.94566(16) 0.14016(8) 0.15170(12) 0.0249(4) Uani 1 1 d . . .
H44A H 0.9726 0.1600 0.2051 0.030 Uiso 1 1 calc R . .
H44B H 1.0113 0.1230 0.1341 0.030 Uiso 1 1 calc R . .
C45 C 0.86398(17) 0.09343(8) 0.16492(12) 0.0255(4) Uani 1 1 d . . .
H45A H 0.9067 0.0585 0.1829 0.031 Uiso 1 1 calc R . .
H45B H 0.8253 0.1048 0.2101 0.031 Uiso 1 1 calc R . .
C46 C 1.2340(8) 0.4093(5) -0.1224(7) 0.100(4) Uiso 0.627(4) 1 d PD A 1
H46A H 1.2326 0.3816 -0.1671 0.150 Uiso 0.627(4) 1 calc PR A 1
H46B H 1.1852 0.4412 -0.1434 0.150 Uiso 0.627(4) 1 calc PR A 1
H46C H 1.2073 0.3915 -0.0759 0.150 Uiso 0.627(4) 1 calc PR A 1
C47 C 1.3433(4) 0.4286(2) -0.0950(3) 0.0504(11) Uiso 0.627(4) 1 d PD A 1
H47A H 1.3482 0.4534 -0.0457 0.061 Uiso 0.627(4) 1 calc PR A 1
H47B H 1.3696 0.4498 -0.1396 0.061 Uiso 0.627(4) 1 calc PR A 1
C48 C 1.4148(4) 0.37267(19) -0.0717(3) 0.0459(10) Uiso 0.627(4) 1 d PD A 1
H48A H 1.3763 0.3495 -0.0356 0.055 Uiso 0.627(4) 1 calc PR A 1
H48B H 1.4125 0.3511 -0.1238 0.055 Uiso 0.627(4) 1 calc PR A 1
C49 C 1.5377(5) 0.3780(2) -0.0281(3) 0.0615(13) Uiso 0.627(4) 1 d PD A 1
H49A H 1.5679 0.3395 -0.0149 0.074 Uiso 0.627(4) 1 calc PR A 1
H49B H 1.5798 0.3950 -0.0677 0.074 Uiso 0.627(4) 1 calc PR A 1
C50 C 1.5598(4) 0.41194(19) 0.0501(3) 0.0498(11) Uiso 0.627(4) 1 d PD A 1
H50A H 1.5162 0.3952 0.0891 0.060 Uiso 0.627(4) 1 calc PR A 1
H50B H 1.5302 0.4505 0.0365 0.060 Uiso 0.627(4) 1 calc PR A 1
C51 C 1.6807(4) 0.4172(2) 0.0956(3) 0.0584(13) Uiso 0.627(4) 1 d PD A 1
H51A H 1.7097 0.3798 0.1142 0.088 Uiso 0.627(4) 1 calc PR A 1
H51B H 1.6846 0.4420 0.1440 0.088 Uiso 0.627(4) 1 calc PR A 1
H51C H 1.7258 0.4332 0.0579 0.088 Uiso 0.627(4) 1 calc PR A 1
C46A C 1.2199(7) 0.4152(4) -0.1294(5) 0.0282(17) Uiso 0.373(4) 1 d PD A 2
H46D H 1.2304 0.4545 -0.1449 0.042 Uiso 0.373(4) 1 calc PR A 2
H46E H 1.1617 0.4133 -0.0959 0.042 Uiso 0.373(4) 1 calc PR A 2
H46F H 1.1971 0.3924 -0.1799 0.042 Uiso 0.373(4) 1 calc PR A 2
C47A C 1.3288(13) 0.3924(9) -0.0792(12) 0.169(8) Uiso 0.373(4) 1 d PD A 2
H47C H 1.3298 0.4006 -0.0197 0.203 Uiso 0.373(4) 1 calc PR A 2
H47D H 1.3273 0.3508 -0.0854 0.203 Uiso 0.373(4) 1 calc PR A 2
C48A C 1.4334(15) 0.4123(9) -0.0977(9) 0.158(7) Uiso 0.373(4) 1 d PD A 2
H48C H 1.4325 0.4526 -0.1136 0.189 Uiso 0.373(4) 1 calc PR A 2
H48D H 1.4630 0.3884 -0.1380 0.189 Uiso 0.373(4) 1 calc PR A 2
C49A C 1.4848(8) 0.4015(4) -0.0112(6) 0.070(3) Uiso 0.373(4) 1 d PD A 2
H49C H 1.4251 0.3855 0.0150 0.084 Uiso 0.373(4) 1 calc PR A 2
H49D H 1.5032 0.4390 0.0148 0.084 Uiso 0.373(4) 1 calc PR A 2
C50A C 1.5860(11) 0.3653(6) 0.0169(8) 0.109(4) Uiso 0.373(4) 1 d PD A 2
H50C H 1.5623 0.3256 0.0061 0.131 Uiso 0.373(4) 1 calc PR A 2
H50D H 1.6394 0.3739 -0.0198 0.131 Uiso 0.373(4) 1 calc PR A 2
C51A C 1.6461(7) 0.3684(4) 0.1003(5) 0.057(2) Uiso 0.373(4) 1 d PD A 2
H51D H 1.6757 0.4067 0.1118 0.086 Uiso 0.373(4) 1 calc PR A 2
H51E H 1.7082 0.3414 0.1083 0.086 Uiso 0.373(4) 1 calc PR A 2
H51F H 1.5959 0.3593 0.1383 0.086 Uiso 0.373(4) 1 calc PR A 2

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 0.01162(7) 0.01162(7) 0.01434(7) -0.00051(4) 0.00312(5) -0.00216(4)
N1 0.0119(6) 0.0123(6) 0.0150(6) 0.0002(5) 0.0027(5) -0.0014(5)
N2 0.0116(6) 0.0124(6) 0.0165(6) -0.0001(5) 0.0037(5) -0.0019(5)
N3 0.0148(6) 0.0131(7) 0.0152(6) 0.0001(5) 0.0036(5) -0.0022(5)
C1 0.0108(7) 0.0106(7) 0.0158(7) 0.0004(6) 0.0031(6) 0.0019(5)
C2 0.0128(7) 0.0151(8) 0.0137(7) 0.0000(6) 0.0025(6) -0.0022(6)
C3 0.0152(8) 0.0156(8) 0.0149(7) 0.0003(6) 0.0035(6) -0.0020(6)
C4 0.0205(9) 0.0177(8) 0.0221(8) 0.0000(7) 0.0040(7) -0.0075(7)
C5 0.0146(8) 0.0298(10) 0.0256(9) 0.0003(7) 0.0014(7) -0.0078(7)
C6 0.0133(8) 0.0284(10) 0.0238(9) 0.0038(7) 0.0024(7) 0.0016(7)
C7 0.0157(8) 0.0182(8) 0.0182(8) 0.0022(6) 0.0054(6) 0.0004(6)
C8 0.0173(8) 0.0122(7) 0.0212(8) 0.0002(6) 0.0041(6) -0.0008(6)
C9 0.0425(12) 0.0262(10) 0.0245(9) 0.0021(8) 0.0104(9) 0.0138(9)
C10 0.0228(9) 0.0215(9) 0.0226(9) 0.0047(7) 0.0042(7) 0.0003(7)
C11 0.0160(8) 0.0178(8) 0.0306(10) 0.0059(7) 0.0054(7) 0.0042(6)
C12 0.0417(12) 0.0231(10) 0.0384(12) -0.0032(8) 0.0065(10) 0.0094(9)
C13 0.0252(10) 0.0284(10) 0.0400(11) 0.0154(9) 0.0047(8) 0.0078(8)
C14 0.0123(7) 0.0162(8) 0.0142(7) 0.0014(6) 0.0015(6) -0.0030(6)
C15 0.0198(8) 0.0171(8) 0.0174(8) 0.0011(6) 0.0024(6) -0.0056(6)
C16 0.0280(10) 0.0228(9) 0.0259(9) -0.0003(7) 0.0051(8) -0.0133(8)
C17 0.0189(9) 0.0388(11) 0.0281(10) -0.0005(8) 0.0061(7) -0.0138(8)
C18 0.0133(8) 0.0359(11) 0.0238(9) -0.0004(8) 0.0040(7) -0.0018(7)
C19 0.0154(8) 0.0211(8) 0.0160(8) 0.0009(6) 0.0018(6) -0.0008(6)
C20 0.0257(9) 0.0133(8) 0.0234(9) -0.0009(7) 0.0035(7) -0.0019(7)
C21 0.0380(11) 0.0204(9) 0.0238(9) -0.0025(7) 0.0053(8) -0.0044(8)
C22 0.0525(14) 0.0209(10) 0.0284(10) 0.0008(8) 0.0022(9) 0.0095(9)
C23 0.0164(8) 0.0213(9) 0.0289(9) 0.0026(7) 0.0057(7) 0.0055(7)
C24 0.0301(11) 0.0288(10) 0.0391(11) 0.0002(9) 0.0132(9) 0.0108(8)
C25 0.0314(11) 0.0347(11) 0.0399(12) 0.0152(9) 0.0157(9) 0.0143(9)
C26 0.0223(9) 0.0149(8) 0.0175(8) -0.0025(6) 0.0049(7) -0.0051(6)
C27 0.0317(10) 0.0205(9) 0.0233(9) -0.0040(7) 0.0110(8) -0.0025(7)
C28 0.0569(14) 0.0206(10) 0.0278(10) -0.0047(8) 0.0177(10) -0.0017(9)
C29 0.0710(17) 0.0235(10) 0.0232(10) -0.0080(8) 0.0101(10) -0.0180(10)
C30 0.0457(13) 0.0345(12) 0.0241(10) -0.0021(8) 0.0007(9) -0.0227(10)
C31 0.0248(9) 0.0284(10) 0.0202(9) -0.0020(7) 0.0008(7) -0.0104(8)
C32 0.0148(8) 0.0142(8) 0.0172(8) 0.0029(6) 0.0040(6) -0.0007(6)
C33 0.0149(8) 0.0202(8) 0.0200(8) 0.0034(7) 0.0054(6) -0.0008(6)
C34 0.0207(9) 0.0239(9) 0.0259(9) 0.0033(7) 0.0070(7) -0.0064(7)
C35 0.0268(10) 0.0216(9) 0.0256(9) 0.0073(7) 0.0093(7) -0.0013(7)
C36 0.0225(9) 0.0246(9) 0.0239(9) 0.0072(7) 0.0058(7) 0.0043(7)
C37 0.0151(8) 0.0249(9) 0.0196(8) 0.0049(7) 0.0037(6) -0.0001(7)
C38 0.0267(9) 0.0145(8) 0.0165(8) 0.0008(6) 0.0061(7) -0.0013(7)
C39 0.0224(9) 0.0171(8) 0.0171(8) -0.0008(6) 0.0076(7) -0.0062(7)
C40 0.0229(9) 0.0212(9) 0.0257(9) -0.0046(7) 0.0126(7) -0.0059(7)
C41 0.0233(9) 0.0187(8) 0.0244(9) -0.0062(7) 0.0093(7) -0.0033(7)
C42 0.0181(8) 0.0143(8) 0.0179(8) -0.0031(6) 0.0027(6) -0.0038(6)
C43 0.0163(8) 0.0201(8) 0.0176(8) -0.0040(6) 0.0020(6) -0.0054(6)
C44 0.0229(9) 0.0263(10) 0.0225(9) -0.0028(7) -0.0027(7) 0.0021(7)
C45 0.0323(10) 0.0204(9) 0.0212(9) 0.0020(7) -0.0007(8) 0.0016(8)

_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 N1 2.0889(13) . ?
Rh1 N2 2.0939(13) . ?
Rh1 C39 2.1170(16) . ?
Rh1 C42 2.1193(16) . ?
Rh1 C38 2.1201(17) . ?
Rh1 C43 2.1214(16) . ?
N1 C1 1.346(2) . ?
N1 C2 1.422(2) . ?
N2 C1 1.350(2) . ?
N2 C14 1.422(2) . ?
N3 C1 1.378(2) . ?
N3 C26 1.487(2) . ?
N3 C32 1.489(2) . ?
C2 C3 1.408(2) . ?
C2 C7 1.416(2) . ?
C3 C4 1.394(2) . ?
C3 C8 1.525(2) . ?
C4 C5 1.381(3) . ?
C5 C6 1.382(3) . ?
C6 C7 1.396(2) . ?
C7 C11 1.521(2) . ?
C8 C9 1.532(2) . ?
C8 C10 1.534(2) . ?
C11 C12 1.526(3) . ?
C11 C13 1.529(3) . ?
C14 C15 1.405(2) . ?
C14 C19 1.415(2) . ?
C15 C16 1.397(2) . ?
C15 C20 1.521(2) . ?
C16 C17 1.378(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.393(2) . ?
C19 C23 1.520(3) . ?
C20 C22 1.530(3) . ?
C20 C21 1.534(2) . ?
C23 C24 1.532(3) . ?
C23 C25 1.532(3) . ?
C26 C31 1.532(2) . ?
C26 C27 1.533(2) . ?
C27 C28 1.530(3) . ?
C28 C29 1.525(3) . ?
C29 C30 1.519(3) . ?
C30 C31 1.533(3) . ?
C32 C37 1.534(2) . ?
C32 C33 1.538(2) . ?
C33 C34 1.528(2) . ?
C34 C35 1.523(3) . ?
C35 C36 1.526(3) . ?
C36 C37 1.534(2) . ?
C38 C39 1.399(3) . ?
C38 C45 1.523(2) . ?
C39 C40 1.512(2) . ?
C40 C41 1.538(2) . ?
C41 C42 1.526(2) . ?
C42 C43 1.398(2) . ?
C43 C44 1.510(3) . ?
C44 C45 1.532(3) . ?
C46 C47 1.395(10) . ?
C47 C48 1.590(6) . ?
C48 C49 1.530(7) . ?
C49 C50 1.491(7) . ?
C50 C51 1.518(6) . ?
C46A C47A 1.515(16) . ?
C47A C48A 1.446(16) . ?
C47A C49A 2.014(19) . ?
C48A C49A 1.453(14) . ?
C49A C50A 1.497(13) . ?
C50A C51A 1.417(12) . ?

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
N1 Rh1 N2 63.46(5) . . ?
N1 Rh1 C39 100.01(6) . . ?
N2 Rh1 C39 159.19(6) . . ?
N1 Rh1 C42 154.51(6) . . ?
N2 Rh1 C42 107.36(6) . . ?
C39 Rh1 C42 82.03(6) . . ?
N1 Rh1 C38 107.40(6) . . ?
N2 Rh1 C38 154.57(6) . . ?
C39 Rh1 C38 38.55(7) . . ?
C42 Rh1 C38 90.12(7) . . ?
N1 Rh1 C43 159.33(6) . . ?
N2 Rh1 C43 100.14(6) . . ?
C39 Rh1 C43 98.53(7) . . ?
C42 Rh1 C43 38.51(6) . . ?
C38 Rh1 C43 81.91(7) . . ?
C1 N1 C2 126.46(14) . . ?
C1 N1 Rh1 93.79(10) . . ?
C2 N1 Rh1 129.00(10) . . ?
C1 N2 C14 126.71(14) . . ?
C1 N2 Rh1 93.45(10) . . ?
C14 N2 Rh1 127.92(10) . . ?
C1 N3 C26 118.15(13) . . ?
C1 N3 C32 118.71(13) . . ?
C26 N3 C32 123.08(13) . . ?
N1 C1 N2 109.31(14) . . ?
N1 C1 N3 125.28(14) . . ?
N2 C1 N3 125.41(14) . . ?
C3 C2 C7 119.83(15) . . ?
C3 C2 N1 118.98(14) . . ?
C7 C2 N1 121.00(14) . . ?
C4 C3 C2 118.92(15) . . ?
C4 C3 C8 118.63(15) . . ?
C2 C3 C8 122.41(14) . . ?
C5 C4 C3 121.48(16) . . ?
C4 C5 C6 119.40(16) . . ?
C5 C6 C7 121.49(17) . . ?
C6 C7 C2 118.64(16) . . ?
C6 C7 C11 119.32(15) . . ?
C2 C7 C11 122.00(15) . . ?
C3 C8 C9 112.58(15) . . ?
C3 C8 C10 110.18(14) . . ?
C9 C8 C10 109.03(14) . . ?
C7 C11 C12 110.18(15) . . ?
C7 C11 C13 113.51(16) . . ?
C12 C11 C13 110.03(16) . . ?
C15 C14 C19 119.94(15) . . ?
C15 C14 N2 118.43(15) . . ?
C19 C14 N2 121.44(14) . . ?
C16 C15 C14 118.92(17) . . ?
C16 C15 C20 119.00(16) . . ?
C14 C15 C20 122.06(15) . . ?
C17 C16 C15 121.27(18) . . ?
C16 C17 C18 119.61(17) . . ?
C17 C18 C19 121.49(18) . . ?
C18 C19 C14 118.60(16) . . ?
C18 C19 C23 119.82(16) . . ?
C14 C19 C23 121.57(15) . . ?
C15 C20 C22 112.56(16) . . ?
C15 C20 C21 110.28(15) . . ?
C22 C20 C21 109.38(15) . . ?
C19 C23 C24 113.32(16) . . ?
C19 C23 C25 110.70(16) . . ?
C24 C23 C25 110.10(15) . . ?
N3 C26 C31 116.43(15) . . ?
N3 C26 C27 113.33(14) . . ?
C31 C26 C27 108.95(15) . . ?
C28 C27 C26 110.59(16) . . ?
C29 C28 C27 111.13(18) . . ?
C30 C29 C28 111.23(17) . . ?
C29 C30 C31 111.32(17) . . ?
C26 C31 C30 109.50(17) . . ?
N3 C32 C37 113.59(13) . . ?
N3 C32 C33 116.18(13) . . ?
C37 C32 C33 108.48(13) . . ?
C34 C33 C32 110.18(14) . . ?
C35 C34 C33 111.06(15) . . ?
C34 C35 C36 111.41(15) . . ?
C35 C36 C37 111.81(15) . . ?
C36 C37 C32 110.78(14) . . ?
C39 C38 C45 123.23(16) . . ?
C39 C38 Rh1 70.60(10) . . ?
C45 C38 Rh1 113.17(12) . . ?
C38 C39 C40 124.13(16) . . ?
C38 C39 Rh1 70.84(10) . . ?
C40 C39 Rh1 111.41(11) . . ?
C39 C40 C41 112.52(14) . . ?
C42 C41 C40 112.22(14) . . ?
C43 C42 C41 123.48(16) . . ?
C43 C42 Rh1 70.82(9) . . ?
C41 C42 Rh1 113.54(11) . . ?
C42 C43 C44 124.76(16) . . ?
C42 C43 Rh1 70.67(9) . . ?
C44 C43 Rh1 111.18(12) . . ?
C43 C44 C45 112.08(15) . . ?
C38 C45 C44 112.54(15) . . ?
C46 C47 C48 104.3(6) . . ?
C49 C48 C47 118.9(4) . . ?
C50 C49 C48 116.0(4) . . ?
C49 C50 C51 117.3(4) . . ?
C48A C47A C46A 118.9(15) . . ?
C48A C47A C49A 46.1(8) . . ?
C46A C47A C49A 152.9(15) . . ?
C47A C48A C49A 88.0(12) . . ?
C48A C49A C50A 124.7(12) . . ?
C48A C49A C47A 45.8(7) . . ?
C50A C49A C47A 137.5(11) . . ?
C51A C50A C49A 120.2(11) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.061