# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_cc06
_database_code_depnum_ccdc_archive 'CCDC 725326'
#TrackingRef 'cc06.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43.51 H51.03 Cl N4 O2.38 Rh'
_chemical_formula_weight         806.46
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           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                   33.058(4)
_cell_length_b                   10.8530(12)
_cell_length_c                   23.786(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.712(2)
_cell_angle_gamma                90.00
_cell_volume                     8385.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       prism
_exptl_crystal_colour            blue-brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3369
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   'Empirical (Bruker SADABS)'
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_special_details           
;
The solvent THF was disordered.
SHELX commands DFIX was used to resolve the disorder:
DFIX 2.30 0.02 C43 c44 C43 C45 C45 O5
DFIX 1.50 0.02 C44 C45
eadp C32 c41
;
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23948
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7376
_reflns_number_gt                4838
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7376
_refine_ls_number_parameters     506
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_restrained_S_all      0.916
_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 0.127515(10) 0.78360(2) 0.086984(12) 0.03482(11) Uani 1 1 d . . .
Cl1 Cl 0.05975(17) 0.7902(4) 0.08009(18) 0.048(3) Uani 0.57(4) 1 d P A 1
O1 O 0.1907(6) 0.7476(16) 0.1153(9) 0.052(4) Uani 0.57(4) 1 d P A 1
O2 O 0.1873(6) 0.8011(14) 0.0686(11) 0.053(4) Uani 0.57(4) 1 d P A 1
Cl2 Cl 0.1950(2) 0.7819(7) 0.0941(2) 0.049(4) Uani 0.43(4) 1 d P A 2
O3 O 0.0658(9) 0.768(2) 0.1030(13) 0.054(5) Uani 0.43(4) 1 d P A 2
O4 O 0.0642(6) 0.822(2) 0.0558(13) 0.051(5) Uani 0.43(4) 1 d P A 2
N1 N 0.14957(11) 0.9691(3) 0.18506(14) 0.0530(10) Uani 1 1 d . . .
N2 N 0.12316(10) 1.0620(3) 0.10771(13) 0.0454(9) Uani 1 1 d . . .
N3 N 0.10497(9) 0.5130(3) 0.06207(13) 0.0405(8) Uani 1 1 d . . .
N4 N 0.12506(9) 0.5941(3) -0.00964(13) 0.0394(8) Uani 1 1 d . . .
C1 C 0.13382(12) 0.9480(3) 0.12927(16) 0.0407(10) Uani 1 1 d . A .
C2 C 0.14828(16) 1.0935(4) 0.1985(2) 0.0794(17) Uani 1 1 d . A .
H2A H 0.1572 1.1302 0.2349 0.095 Uiso 1 1 calc R . .
C3 C 0.13199(16) 1.1512(4) 0.14994(19) 0.0722(15) Uani 1 1 d . A .
H3A H 0.1273 1.2372 0.1452 0.087 Uiso 1 1 calc R . .
C4 C 0.16424(16) 0.8764(3) 0.22801(17) 0.0514(12) Uani 1 1 d . A .
C5 C 0.13533(17) 0.8161(4) 0.25348(19) 0.0628(13) Uani 1 1 d . . .
C6 C 0.15103(19) 0.7344(4) 0.2981(2) 0.0741(15) Uani 1 1 d . A .
H6A H 0.1323 0.6913 0.3167 0.089 Uiso 1 1 calc R . .
C7 C 0.19235(19) 0.7148(4) 0.31565(19) 0.0706(14) Uani 1 1 d . . .
C8 C 0.21963(16) 0.7743(4) 0.28801(19) 0.0659(13) Uani 1 1 d . A .
H8A H 0.2482 0.7583 0.2993 0.079 Uiso 1 1 calc R . .
C9 C 0.20636(16) 0.8580(4) 0.24365(18) 0.0600(13) Uani 1 1 d . . .
C10 C 0.08994(17) 0.8371(6) 0.2358(2) 0.104(2) Uani 1 1 d . A .
H10A H 0.0849 0.8963 0.2042 0.155 Uiso 1 1 calc R . .
H10B H 0.0789 0.8698 0.2683 0.155 Uiso 1 1 calc R . .
H10C H 0.0763 0.7589 0.2234 0.155 Uiso 1 1 calc R . .
C11 C 0.20720(19) 0.6272(5) 0.3657(2) 0.104(2) Uani 1 1 d . A .
H11A H 0.1834 0.5937 0.3797 0.157 Uiso 1 1 calc R . .
H11B H 0.2248 0.6723 0.3966 0.157 Uiso 1 1 calc R . .
H11C H 0.2229 0.5596 0.3528 0.157 Uiso 1 1 calc R . .
C12 C 0.23685(15) 0.9242(5) 0.2155(2) 0.0849(17) Uani 1 1 d . A .
H12A H 0.2223 0.9789 0.1857 0.127 Uiso 1 1 calc R . .
H12B H 0.2530 0.8641 0.1983 0.127 Uiso 1 1 calc R . .
H12C H 0.2553 0.9730 0.2442 0.127 Uiso 1 1 calc R . .
C13 C 0.10410(13) 1.0898(3) 0.04929(16) 0.0394(10) Uani 1 1 d . A .
C14 C 0.06190(13) 1.1106(3) 0.03836(17) 0.0439(10) Uani 1 1 d . . .
C15 C 0.04356(13) 1.1410(3) -0.01706(18) 0.0489(11) Uani 1 1 d . A .
H15A H 0.0147 1.1546 -0.0256 0.059 Uiso 1 1 calc R . .
C16 C 0.06592(15) 1.1522(4) -0.06020(18) 0.0536(12) Uani 1 1 d . . .
C17 C 0.10791(16) 1.1319(4) -0.04684(18) 0.0572(12) Uani 1 1 d . A .
H17A H 0.1236 1.1392 -0.0763 0.069 Uiso 1 1 calc R . .
C18 C 0.12825(13) 1.1010(3) 0.00824(19) 0.0484(11) Uani 1 1 d . . .
C19 C 0.03630(14) 1.1035(4) 0.08450(18) 0.0593(12) Uani 1 1 d . A .
H19A H 0.0075 1.1209 0.0679 0.089 Uiso 1 1 calc R . .
H19B H 0.0463 1.1642 0.1143 0.089 Uiso 1 1 calc R . .
H19C H 0.0385 1.0207 0.1012 0.089 Uiso 1 1 calc R . .
C20 C 0.04574(17) 1.1860(5) -0.12008(19) 0.0920(18) Uani 1 1 d . A .
H20A H 0.0161 1.1958 -0.1219 0.138 Uiso 1 1 calc R . .
H20B H 0.0506 1.1206 -0.1464 0.138 Uiso 1 1 calc R . .
H20C H 0.0574 1.2636 -0.1310 0.138 Uiso 1 1 calc R . .
C21 C 0.17446(14) 1.0840(4) 0.0215(2) 0.0779(15) Uani 1 1 d . A .
H21A H 0.1831 1.0622 0.0620 0.117 Uiso 1 1 calc R . .
H21B H 0.1879 1.1609 0.0136 0.117 Uiso 1 1 calc R . .
H21C H 0.1823 1.0179 -0.0024 0.117 Uiso 1 1 calc R . .
C22 C 0.12002(11) 0.6190(3) 0.04407(15) 0.0361(9) Uani 1 1 d . A .
C23 C 0.10068(13) 0.4231(4) 0.01952(18) 0.0543(12) Uani 1 1 d . A .
H23A H 0.0908 0.3414 0.0220 0.065 Uiso 1 1 calc R . .
C24 C 0.11302(14) 0.4739(3) -0.02522(18) 0.0553(12) Uani 1 1 d . A .
H24A H 0.1135 0.4356 -0.0610 0.066 Uiso 1 1 calc R . .
C25 C 0.09788(14) 0.4906(3) 0.11917(17) 0.0467(11) Uani 1 1 d . A .
C26 C 0.05775(16) 0.4816(4) 0.1287(2) 0.0646(13) Uani 1 1 d . . .
C27 C 0.05264(19) 0.4619(5) 0.1845(3) 0.0933(18) Uani 1 1 d . A .
H27A H 0.0255 0.4553 0.1922 0.112 Uiso 1 1 calc R . .
C28 C 0.0859(2) 0.4516(5) 0.2297(2) 0.093(2) Uani 1 1 d . . .
C29 C 0.1246(2) 0.4589(4) 0.2179(2) 0.0767(16) Uani 1 1 d . A .
H29A H 0.1474 0.4513 0.2485 0.092 Uiso 1 1 calc R . .
C30 C 0.13195(15) 0.4770(3) 0.16333(19) 0.0523(12) Uani 1 1 d . . .
C31 C 0.02138(14) 0.4916(5) 0.0801(2) 0.0828(16) Uani 1 1 d . A .
H31A H 0.0312 0.5062 0.0442 0.124 Uiso 1 1 calc R . .
H31B H 0.0038 0.5603 0.0874 0.124 Uiso 1 1 calc R . .
H31C H 0.0055 0.4148 0.0772 0.124 Uiso 1 1 calc R . .
C32 C 0.07892(19) 0.4341(6) 0.2913(2) 0.1202(17) Uani 1 1 d . A .
H32A H 0.1055 0.4296 0.3174 0.180 Uiso 1 1 calc R . .
H32B H 0.0636 0.3577 0.2937 0.180 Uiso 1 1 calc R . .
H32C H 0.0631 0.5040 0.3019 0.180 Uiso 1 1 calc R . .
C33 C 0.17469(15) 0.4788(4) 0.1525(2) 0.0775(16) Uani 1 1 d . A .
H33A H 0.1742 0.4930 0.1117 0.116 Uiso 1 1 calc R . .
H33B H 0.1880 0.3996 0.1638 0.116 Uiso 1 1 calc R . .
H33C H 0.1902 0.5451 0.1749 0.116 Uiso 1 1 calc R . .
C34 C 0.14390(13) 0.6764(3) -0.04530(15) 0.0401(10) Uani 1 1 d . A .
C35 C 0.12012(13) 0.7663(4) -0.07655(16) 0.0457(10) Uani 1 1 d . . .
C36 C 0.14037(14) 0.8455(4) -0.10879(17) 0.0538(11) Uani 1 1 d . A .
H36A H 0.1249 0.9082 -0.1310 0.065 Uiso 1 1 calc R . .
C37 C 0.18166(15) 0.8356(4) -0.10944(17) 0.0607(13) Uani 1 1 d . . .
C38 C 0.20346(14) 0.7410(4) -0.07848(18) 0.0586(12) Uani 1 1 d . A .
H38A H 0.2318 0.7306 -0.0801 0.070 Uiso 1 1 calc R . .
C39 C 0.18526(13) 0.6612(4) -0.04536(16) 0.0459(10) Uani 1 1 d . . .
C40 C 0.07504(13) 0.7813(4) -0.07639(18) 0.0597(12) Uani 1 1 d . A .
H40A H 0.0662 0.7186 -0.0516 0.090 Uiso 1 1 calc R . .
H40B H 0.0595 0.7716 -0.1154 0.090 Uiso 1 1 calc R . .
H40C H 0.0700 0.8635 -0.0621 0.090 Uiso 1 1 calc R . .
C41 C 0.20404(19) 0.9272(6) -0.1418(2) 0.1202(17) Uani 1 1 d . A .
H41A H 0.1843 0.9879 -0.1613 0.180 Uiso 1 1 calc R . .
H41B H 0.2166 0.8830 -0.1701 0.180 Uiso 1 1 calc R . .
H41C H 0.2255 0.9696 -0.1147 0.180 Uiso 1 1 calc R . .
C42 C 0.21121(13) 0.5647(4) -0.00895(17) 0.0619(13) Uani 1 1 d . A .
H42A H 0.1937 0.5157 0.0115 0.093 Uiso 1 1 calc R . .
H42B H 0.2327 0.6056 0.0188 0.093 Uiso 1 1 calc R . .
H42C H 0.2240 0.5107 -0.0336 0.093 Uiso 1 1 calc R . .
O5 O 0.0387(4) 1.0563(11) 0.2900(5) 0.121(4) Uani 0.378(4) 1 d PD . .
C43 C -0.0032(7) 1.0071(14) 0.2758(8) 0.132(9) Uani 0.378(4) 1 d PD . .
C44 C 0.0396(4) 1.1433(13) 0.2496(7) 0.229(8) Uani 0.757(7) 1 d PD . .
C45 C 0.0000 1.2130(13) 0.2500 0.264(15) Uani 0.757(7) 2 d SPD . .
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 0.04603(19) 0.02397(15) 0.03276(18) -0.00127(14) 0.00289(12) -0.00302(15)
Cl1 0.0437(19) 0.040(3) 0.060(7) 0.004(3) 0.007(3) 0.0040(17)
O1 0.040(6) 0.046(7) 0.062(8) -0.012(5) -0.014(5) 0.012(4)
O2 0.045(7) 0.048(5) 0.072(10) -0.017(6) 0.023(7) -0.009(4)
Cl2 0.037(3) 0.054(6) 0.056(8) -0.018(5) 0.009(4) 0.001(3)
O3 0.056(10) 0.053(8) 0.060(11) 0.004(7) 0.029(9) -0.019(6)
O4 0.044(7) 0.040(7) 0.060(11) -0.003(7) -0.016(7) 0.013(5)
N1 0.085(3) 0.0284(17) 0.038(2) -0.0071(15) -0.0084(19) 0.0030(17)
N2 0.072(2) 0.0241(16) 0.0352(19) -0.0029(14) -0.0017(17) 0.0010(16)
N3 0.056(2) 0.0269(16) 0.0341(19) -0.0023(14) -0.0031(16) -0.0043(15)
N4 0.052(2) 0.0277(16) 0.037(2) -0.0058(14) 0.0025(16) -0.0020(14)
C1 0.057(3) 0.026(2) 0.036(2) 0.0001(17) 0.003(2) -0.0010(18)
C2 0.133(5) 0.034(2) 0.055(3) -0.016(2) -0.027(3) 0.010(3)
C3 0.122(4) 0.025(2) 0.057(3) -0.008(2) -0.018(3) 0.005(2)
C4 0.081(4) 0.035(2) 0.033(2) -0.0056(18) -0.005(2) 0.003(2)
C5 0.085(4) 0.064(3) 0.038(3) -0.001(2) 0.009(3) 0.010(3)
C6 0.113(5) 0.065(3) 0.046(3) 0.003(2) 0.019(3) -0.005(3)
C7 0.112(5) 0.054(3) 0.041(3) -0.003(2) 0.003(3) 0.014(3)
C8 0.084(4) 0.056(3) 0.049(3) 0.000(2) -0.007(3) 0.007(3)
C9 0.086(4) 0.048(3) 0.039(3) -0.004(2) -0.009(3) -0.007(3)
C10 0.103(5) 0.148(6) 0.064(4) 0.016(4) 0.025(4) 0.013(4)
C11 0.168(6) 0.090(4) 0.053(3) 0.026(3) 0.014(4) 0.033(4)
C12 0.087(4) 0.083(4) 0.071(4) 0.008(3) -0.019(3) -0.028(3)
C13 0.054(3) 0.0208(18) 0.041(3) 0.0010(16) 0.004(2) 0.0016(18)
C14 0.058(3) 0.0249(19) 0.047(3) 0.0029(17) 0.007(2) 0.0026(18)
C15 0.052(3) 0.035(2) 0.056(3) 0.000(2) -0.001(2) 0.0029(19)
C16 0.076(4) 0.040(2) 0.040(3) -0.003(2) -0.002(3) 0.002(2)
C17 0.086(4) 0.044(3) 0.046(3) 0.002(2) 0.026(3) 0.001(2)
C18 0.059(3) 0.033(2) 0.054(3) 0.0028(19) 0.012(2) -0.0008(19)
C19 0.068(3) 0.044(3) 0.070(3) 0.007(2) 0.022(3) 0.012(2)
C20 0.126(5) 0.097(4) 0.045(3) 0.007(3) -0.004(3) 0.018(4)
C21 0.056(3) 0.078(3) 0.102(4) 0.015(3) 0.021(3) 0.003(3)
C22 0.040(2) 0.0268(19) 0.038(2) -0.0009(17) -0.0016(18) 0.0017(17)
C23 0.077(3) 0.031(2) 0.048(3) -0.004(2) -0.006(2) -0.008(2)
C24 0.085(4) 0.034(2) 0.042(3) -0.008(2) -0.001(2) -0.004(2)
C25 0.069(3) 0.026(2) 0.041(3) 0.0030(17) 0.001(2) -0.010(2)
C26 0.080(4) 0.055(3) 0.057(3) 0.011(2) 0.010(3) -0.020(3)
C27 0.103(5) 0.102(4) 0.082(4) 0.026(3) 0.034(4) -0.032(4)
C28 0.142(6) 0.082(4) 0.056(4) 0.026(3) 0.024(4) -0.017(4)
C29 0.123(5) 0.044(3) 0.053(4) 0.010(2) -0.008(3) -0.013(3)
C30 0.074(4) 0.029(2) 0.049(3) 0.0039(19) 0.000(3) -0.005(2)
C31 0.062(4) 0.084(4) 0.099(4) 0.023(3) 0.004(3) -0.026(3)
C32 0.140(4) 0.155(4) 0.067(3) 0.037(3) 0.022(3) -0.039(3)
C33 0.081(4) 0.066(3) 0.071(4) 0.011(3) -0.021(3) -0.001(3)
C34 0.051(3) 0.038(2) 0.031(2) -0.0075(17) 0.0052(19) 0.0003(19)
C35 0.057(3) 0.042(2) 0.037(2) -0.0045(19) 0.005(2) -0.003(2)
C36 0.063(3) 0.055(3) 0.041(3) 0.008(2) 0.002(2) -0.002(2)
C37 0.069(4) 0.079(3) 0.032(3) 0.008(2) 0.004(2) -0.018(3)
C38 0.052(3) 0.081(3) 0.043(3) -0.009(2) 0.012(2) -0.005(2)
C39 0.052(3) 0.050(2) 0.036(2) -0.008(2) 0.006(2) 0.008(2)
C40 0.056(3) 0.066(3) 0.054(3) 0.010(2) 0.003(2) 0.010(2)
C41 0.140(4) 0.155(4) 0.067(3) 0.037(3) 0.022(3) -0.039(3)
C42 0.069(3) 0.063(3) 0.052(3) -0.006(2) 0.007(2) 0.019(2)
O5 0.158(13) 0.104(10) 0.102(10) -0.017(7) 0.026(8) -0.034(8)
C43 0.085(14) 0.131(14) 0.17(3) 0.035(13) 0.003(18) 0.008(14)
C44 0.32(2) 0.165(13) 0.224(16) 0.022(13) 0.110(16) 0.071(13)
C45 0.083(12) 0.129(14) 0.54(4) 0.000 -0.044(18) 0.000
_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 2.040(3) . ?
Rh1 C22 2.049(3) . ?
Rh1 O1 2.110(15) . ?
Rh1 O2 2.110(14) . ?
Rh1 O4 2.129(15) . ?
Rh1 O3 2.15(2) . ?
Rh1 Cl2 2.205(8) . ?
Rh1 Cl1 2.217(6) . ?
O1 O2 1.24(5) . ?
O3 O4 1.26(6) . ?
N1 C1 1.352(4) . ?
N1 C2 1.389(5) . ?
N1 C4 1.452(5) . ?
N2 C1 1.360(4) . ?
N2 C3 1.386(5) . ?
N2 C13 1.447(4) . ?
N3 C22 1.355(4) . ?
N3 C23 1.394(4) . ?
N3 C25 1.441(5) . ?
N4 C22 1.346(4) . ?
N4 C24 1.394(4) . ?
N4 C34 1.449(5) . ?
C2 C3 1.335(6) . ?
C4 C5 1.387(6) . ?
C4 C9 1.387(6) . ?
C5 C6 1.405(6) . ?
C5 C10 1.499(7) . ?
C6 C7 1.369(7) . ?
C7 C8 1.372(7) . ?
C7 C11 1.532(6) . ?
C8 C9 1.399(6) . ?
C9 C12 1.493(6) . ?
C13 C18 1.377(5) . ?
C13 C14 1.389(5) . ?
C14 C15 1.384(5) . ?
C14 C19 1.507(5) . ?
C15 C16 1.377(6) . ?
C16 C17 1.383(6) . ?
C16 C20 1.501(6) . ?
C17 C18 1.398(5) . ?
C18 C21 1.513(6) . ?
C23 C24 1.328(5) . ?
C25 C26 1.390(6) . ?
C25 C30 1.398(5) . ?
C26 C27 1.386(6) . ?
C26 C31 1.508(6) . ?
C27 C28 1.393(7) . ?
C28 C29 1.360(7) . ?
C28 C32 1.537(7) . ?
C29 C30 1.379(6) . ?
C30 C33 1.483(6) . ?
C34 C39 1.378(5) . ?
C34 C35 1.380(5) . ?
C35 C36 1.402(5) . ?
C35 C40 1.500(5) . ?
C36 C37 1.372(6) . ?
C37 C38 1.386(6) . ?
C37 C41 1.530(6) . ?
C38 C39 1.382(6) . ?
C39 C42 1.518(5) . ?
O5 C44 1.350(14) . ?
O5 C43 1.47(2) . ?
O5 C43 1.85(2) 2 ?
C43 C43 1.29(3) 2 ?
C43 O5 1.85(2) 2 ?
C43 C44 1.93(2) 2 ?
C44 C45 1.513(12) . ?
C44 C43 1.93(2) 2 ?
C45 C44 1.513(12) 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
C1 Rh1 C22 178.93(15) . . ?
C1 Rh1 O1 90.0(4) . . ?
C22 Rh1 O1 91.1(4) . . ?
C1 Rh1 O2 90.5(4) . . ?
C22 Rh1 O2 90.4(4) . . ?
O1 Rh1 O2 34.2(15) . . ?
C1 Rh1 O4 90.3(4) . . ?
C22 Rh1 O4 88.6(4) . . ?
O1 Rh1 O4 178.1(18) . . ?
O2 Rh1 O4 144.0(5) . . ?
C1 Rh1 O3 89.8(6) . . ?
C22 Rh1 O3 89.3(6) . . ?
O1 Rh1 O3 147.6(4) . . ?
O2 Rh1 O3 178.2(16) . . ?
O4 Rh1 O3 34.2(19) . . ?
C1 Rh1 Cl2 87.7(2) . . ?
C22 Rh1 Cl2 93.3(2) . . ?
O1 Rh1 Cl2 17.5(7) . . ?
O2 Rh1 Cl2 17.0(8) . . ?
O4 Rh1 Cl2 160.7(11) . . ?
O3 Rh1 Cl2 164.7(9) . . ?
C1 Rh1 Cl1 91.01(17) . . ?
C22 Rh1 Cl1 87.95(17) . . ?
O1 Rh1 Cl1 163.1(8) . . ?
O2 Rh1 Cl1 162.6(8) . . ?
O4 Rh1 Cl1 18.7(11) . . ?
O3 Rh1 Cl1 15.6(9) . . ?
Cl2 Rh1 Cl1 178.6(3) . . ?
O2 O1 Rh1 73.0(11) . . ?
O1 O2 Rh1 72.9(12) . . ?
O4 O3 Rh1 71.9(13) . . ?
O3 O4 Rh1 73.9(17) . . ?
C1 N1 C2 111.6(3) . . ?
C1 N1 C4 126.2(3) . . ?
C2 N1 C4 122.2(3) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C13 126.0(3) . . ?
C3 N2 C13 123.1(3) . . ?
C22 N3 C23 111.0(3) . . ?
C22 N3 C25 125.1(3) . . ?
C23 N3 C25 123.7(3) . . ?
C22 N4 C24 111.1(3) . . ?
C22 N4 C34 125.1(3) . . ?
C24 N4 C34 123.6(3) . . ?
N1 C1 N2 104.0(3) . . ?
N1 C1 Rh1 128.2(3) . . ?
N2 C1 Rh1 127.9(3) . . ?
C3 C2 N1 106.3(4) . . ?
C2 C3 N2 107.2(4) . . ?
C5 C4 C9 123.6(4) . . ?
C5 C4 N1 117.9(4) . . ?
C9 C4 N1 118.4(4) . . ?
C4 C5 C6 116.1(5) . . ?
C4 C5 C10 122.8(4) . . ?
C6 C5 C10 121.1(5) . . ?
C7 C6 C5 122.4(5) . . ?
C6 C7 C8 119.2(5) . . ?
C6 C7 C11 119.4(5) . . ?
C8 C7 C11 121.4(5) . . ?
C7 C8 C9 121.7(5) . . ?
C4 C9 C8 117.0(5) . . ?
C4 C9 C12 122.5(4) . . ?
C8 C9 C12 120.5(5) . . ?
C18 C13 C14 123.2(4) . . ?
C18 C13 N2 119.5(4) . . ?
C14 C13 N2 117.2(4) . . ?
C15 C14 C13 117.6(4) . . ?
C15 C14 C19 120.0(4) . . ?
C13 C14 C19 122.4(4) . . ?
C16 C15 C14 122.0(4) . . ?
C15 C16 C17 118.0(4) . . ?
C15 C16 C20 121.5(5) . . ?
C17 C16 C20 120.5(4) . . ?
C16 C17 C18 122.8(4) . . ?
C13 C18 C17 116.4(4) . . ?
C13 C18 C21 122.5(4) . . ?
C17 C18 C21 121.1(4) . . ?
N4 C22 N3 104.3(3) . . ?
N4 C22 Rh1 128.5(3) . . ?
N3 C22 Rh1 126.9(3) . . ?
C24 C23 N3 106.7(3) . . ?
C23 C24 N4 106.9(4) . . ?
C26 C25 C30 122.0(4) . . ?
C26 C25 N3 119.5(4) . . ?
C30 C25 N3 118.5(4) . . ?
C27 C26 C25 117.2(5) . . ?
C27 C26 C31 121.5(5) . . ?
C25 C26 C31 121.3(4) . . ?
C26 C27 C28 122.1(6) . . ?
C29 C28 C27 118.3(5) . . ?
C29 C28 C32 121.2(6) . . ?
C27 C28 C32 120.5(6) . . ?
C28 C29 C30 122.6(5) . . ?
C29 C30 C25 117.6(5) . . ?
C29 C30 C33 120.4(5) . . ?
C25 C30 C33 121.9(4) . . ?
C39 C34 C35 123.4(4) . . ?
C39 C34 N4 117.5(3) . . ?
C35 C34 N4 119.1(4) . . ?
C34 C35 C36 116.5(4) . . ?
C34 C35 C40 122.8(4) . . ?
C36 C35 C40 120.7(4) . . ?
C37 C36 C35 122.4(4) . . ?
C36 C37 C38 118.2(4) . . ?
C36 C37 C41 122.0(5) . . ?
C38 C37 C41 119.8(5) . . ?
C39 C38 C37 121.9(4) . . ?
C34 C39 C38 117.6(4) . . ?
C34 C39 C42 122.5(4) . . ?
C38 C39 C42 119.8(4) . . ?
C44 O5 C43 103.6(11) . . ?
C44 O5 C43 72.2(10) . 2 ?
C43 O5 C43 43.7(12) . 2 ?
C43 C43 O5 84.3(19) 2 . ?
C43 C43 O5 52.0(15) 2 2 ?
O5 C43 O5 120.8(10) . 2 ?
C43 C43 C44 84.5(14) 2 2 ?
O5 C43 C44 107.5(9) . 2 ?
O5 C43 C44 41.8(6) 2 2 ?
O5 C44 C45 102.3(10) . . ?
O5 C44 C43 66.1(10) . 2 ?
C45 C44 C43 84.1(11) . 2 ?
C44 C45 C44 120.0(14) 2 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Rh1 O1 O2 -90.9(11) . . . . ?
C22 Rh1 O1 O2 89.1(11) . . . . ?
O4 Rh1 O1 O2 9(22) . . . . ?
O3 Rh1 O1 O2 179.4(13) . . . . ?
Cl2 Rh1 O1 O2 -8.5(13) . . . . ?
Cl1 Rh1 O1 O2 175.6(9) . . . . ?
C1 Rh1 O2 O1 89.2(10) . . . . ?
C22 Rh1 O2 O1 -91.3(10) . . . . ?
O4 Rh1 O2 O1 -179.5(10) . . . . ?
O3 Rh1 O2 O1 -170(21) . . . . ?
Cl2 Rh1 O2 O1 8.7(13) . . . . ?
Cl1 Rh1 O2 O1 -175.7(9) . . . . ?
C1 Rh1 O3 O4 90.9(14) . . . . ?
C22 Rh1 O3 O4 -88.6(13) . . . . ?
O1 Rh1 O3 O4 -179.4(10) . . . . ?
O2 Rh1 O3 O4 -9(23) . . . . ?
Cl2 Rh1 O3 O4 171.5(12) . . . . ?
Cl1 Rh1 O3 O4 -3.6(13) . . . . ?
C1 Rh1 O4 O3 -89.1(14) . . . . ?
C22 Rh1 O4 O3 90.8(14) . . . . ?
O1 Rh1 O4 O3 171(21) . . . . ?
O2 Rh1 O4 O3 179.5(13) . . . . ?
Cl2 Rh1 O4 O3 -173.2(10) . . . . ?
Cl1 Rh1 O4 O3 3.0(11) . . . . ?
C2 N1 C1 N2 0.9(5) . . . . ?
C4 N1 C1 N2 177.6(4) . . . . ?
C2 N1 C1 Rh1 -179.2(3) . . . . ?
C4 N1 C1 Rh1 -2.5(6) . . . . ?
C3 N2 C1 N1 -0.5(5) . . . . ?
C13 N2 C1 N1 -178.9(4) . . . . ?
C3 N2 C1 Rh1 179.6(3) . . . . ?
C13 N2 C1 Rh1 1.2(6) . . . . ?
C22 Rh1 C1 N1 123(8) . . . . ?
O1 Rh1 C1 N1 -54.2(9) . . . . ?
O2 Rh1 C1 N1 -88.3(8) . . . . ?
O4 Rh1 C1 N1 127.6(11) . . . . ?
O3 Rh1 C1 N1 93.4(10) . . . . ?
Cl2 Rh1 C1 N1 -71.5(4) . . . . ?
Cl1 Rh1 C1 N1 109.0(4) . . . . ?
C22 Rh1 C1 N2 -57(8) . . . . ?
O1 Rh1 C1 N2 125.7(9) . . . . ?
O2 Rh1 C1 N2 91.6(8) . . . . ?
O4 Rh1 C1 N2 -52.5(11) . . . . ?
O3 Rh1 C1 N2 -86.7(10) . . . . ?
Cl2 Rh1 C1 N2 108.4(4) . . . . ?
Cl1 Rh1 C1 N2 -71.1(4) . . . . ?
C1 N1 C2 C3 -0.9(6) . . . . ?
C4 N1 C2 C3 -177.8(4) . . . . ?
N1 C2 C3 N2 0.6(6) . . . . ?
C1 N2 C3 C2 0.0(6) . . . . ?
C13 N2 C3 C2 178.4(4) . . . . ?
C1 N1 C4 C5 -82.1(5) . . . . ?
C2 N1 C4 C5 94.3(5) . . . . ?
C1 N1 C4 C9 101.5(5) . . . . ?
C2 N1 C4 C9 -82.1(5) . . . . ?
C9 C4 C5 C6 1.2(6) . . . . ?
N1 C4 C5 C6 -175.0(4) . . . . ?
C9 C4 C5 C10 -179.8(4) . . . . ?
N1 C4 C5 C10 4.0(6) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C10 C5 C6 C7 -179.0(5) . . . . ?
C5 C6 C7 C8 -1.6(7) . . . . ?
C5 C6 C7 C11 178.3(4) . . . . ?
C6 C7 C8 C9 2.3(7) . . . . ?
C11 C7 C8 C9 -177.6(4) . . . . ?
C5 C4 C9 C8 -0.6(6) . . . . ?
N1 C4 C9 C8 175.6(3) . . . . ?
C5 C4 C9 C12 -180.0(4) . . . . ?
N1 C4 C9 C12 -3.8(6) . . . . ?
C7 C8 C9 C4 -1.2(6) . . . . ?
C7 C8 C9 C12 178.1(4) . . . . ?
C1 N2 C13 C18 -83.0(5) . . . . ?
C3 N2 C13 C18 98.8(5) . . . . ?
C1 N2 C13 C14 100.5(5) . . . . ?
C3 N2 C13 C14 -77.7(5) . . . . ?
C18 C13 C14 C15 1.7(5) . . . . ?
N2 C13 C14 C15 178.0(3) . . . . ?
C18 C13 C14 C19 -177.1(3) . . . . ?
N2 C13 C14 C19 -0.8(5) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C19 C14 C15 C16 178.0(4) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C14 C15 C16 C20 -179.6(4) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C20 C16 C17 C18 179.6(4) . . . . ?
C14 C13 C18 C17 -1.7(5) . . . . ?
N2 C13 C18 C17 -178.0(3) . . . . ?
C14 C13 C18 C21 176.9(4) . . . . ?
N2 C13 C18 C21 0.7(5) . . . . ?
C16 C17 C18 C13 0.9(6) . . . . ?
C16 C17 C18 C21 -177.8(4) . . . . ?
C24 N4 C22 N3 0.4(4) . . . . ?
C34 N4 C22 N3 -174.4(3) . . . . ?
C24 N4 C22 Rh1 -174.0(3) . . . . ?
C34 N4 C22 Rh1 11.2(5) . . . . ?
C23 N3 C22 N4 -0.1(4) . . . . ?
C25 N3 C22 N4 174.4(3) . . . . ?
C23 N3 C22 Rh1 174.4(3) . . . . ?
C25 N3 C22 Rh1 -11.1(5) . . . . ?
C1 Rh1 C22 N4 96(8) . . . . ?
O1 Rh1 C22 N4 -87.4(8) . . . . ?
O2 Rh1 C22 N4 -53.2(8) . . . . ?
O4 Rh1 C22 N4 90.8(11) . . . . ?
O3 Rh1 C22 N4 125.0(9) . . . . ?
Cl2 Rh1 C22 N4 -70.0(4) . . . . ?
Cl1 Rh1 C22 N4 109.4(3) . . . . ?
C1 Rh1 C22 N3 -77(8) . . . . ?
O1 Rh1 C22 N3 99.4(8) . . . . ?
O2 Rh1 C22 N3 133.6(8) . . . . ?
O4 Rh1 C22 N3 -82.4(11) . . . . ?
O3 Rh1 C22 N3 -48.2(9) . . . . ?
Cl2 Rh1 C22 N3 116.8(3) . . . . ?
Cl1 Rh1 C22 N3 -63.7(3) . . . . ?
C22 N3 C23 C24 -0.2(5) . . . . ?
C25 N3 C23 C24 -174.8(4) . . . . ?
N3 C23 C24 N4 0.4(5) . . . . ?
C22 N4 C24 C23 -0.5(5) . . . . ?
C34 N4 C24 C23 174.4(4) . . . . ?
C22 N3 C25 C26 110.2(4) . . . . ?
C23 N3 C25 C26 -76.0(5) . . . . ?
C22 N3 C25 C30 -70.6(5) . . . . ?
C23 N3 C25 C30 103.2(4) . . . . ?
C30 C25 C26 C27 1.8(6) . . . . ?
N3 C25 C26 C27 -179.0(4) . . . . ?
C30 C25 C26 C31 -177.6(4) . . . . ?
N3 C25 C26 C31 1.6(6) . . . . ?
C25 C26 C27 C28 0.1(8) . . . . ?
C31 C26 C27 C28 179.5(5) . . . . ?
C26 C27 C28 C29 -1.2(9) . . . . ?
C26 C27 C28 C32 177.9(5) . . . . ?
C27 C28 C29 C30 0.5(8) . . . . ?
C32 C28 C29 C30 -178.7(5) . . . . ?
C28 C29 C30 C25 1.3(7) . . . . ?
C28 C29 C30 C33 -177.3(5) . . . . ?
C26 C25 C30 C29 -2.5(6) . . . . ?
N3 C25 C30 C29 178.3(3) . . . . ?
C26 C25 C30 C33 176.1(4) . . . . ?
N3 C25 C30 C33 -3.1(5) . . . . ?
C22 N4 C34 C39 94.6(4) . . . . ?
C24 N4 C34 C39 -79.6(5) . . . . ?
C22 N4 C34 C35 -84.5(5) . . . . ?
C24 N4 C34 C35 101.4(4) . . . . ?
C39 C34 C35 C36 -0.9(6) . . . . ?
N4 C34 C35 C36 178.0(3) . . . . ?
C39 C34 C35 C40 179.6(4) . . . . ?
N4 C34 C35 C40 -1.4(6) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C40 C35 C36 C37 179.2(4) . . . . ?
C35 C36 C37 C38 2.3(6) . . . . ?
C35 C36 C37 C41 -176.2(4) . . . . ?
C36 C37 C38 C39 -3.1(7) . . . . ?
C41 C37 C38 C39 175.4(4) . . . . ?
C35 C34 C39 C38 0.2(6) . . . . ?
N4 C34 C39 C38 -178.8(3) . . . . ?
C35 C34 C39 C42 177.7(4) . . . . ?
N4 C34 C39 C42 -1.3(5) . . . . ?
C37 C38 C39 C34 1.9(6) . . . . ?
C37 C38 C39 C42 -175.7(4) . . . . ?
C44 O5 C43 C43 44.9(11) . . . 2 ?
C44 O5 C43 O5 6.2(18) . . . 2 ?
C43 O5 C43 O5 -38.7(12) 2 . . 2 ?
C44 O5 C43 C44 -37.5(16) . . . 2 ?
C43 O5 C43 C44 -82.4(12) 2 . . 2 ?
C43 O5 C44 C45 46.9(14) . . . . ?
C43 O5 C44 C45 77.7(11) 2 . . . ?
C43 O5 C44 C43 -30.8(12) . . . 2 ?
O5 C44 C45 C44 -45.6(8) . . . 2 ?
C43 C44 C45 C44 18.3(6) 2 . . 2 ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.063


data_cc19
_database_code_depnum_ccdc_archive 'CCDC 725327'
#TrackingRef 'cc19.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;chloro-peroxo-bis(1,3-bis(2,6-diisopropylphenyl)imidazol-2-
ylidene)-rhodium
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H72 Cl1.08 N4 O1.84 Rh'
_chemical_formula_weight         947.74
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   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                   12.6388(12)
_cell_length_b                   21.168(2)
_cell_length_c                   19.895(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.120(2)
_cell_angle_gamma                90.00
_cell_volume                     5301.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       plate
_exptl_crystal_colour            blue-purple
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_type   'Empirical (Bruker SADABS)'
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_special_details           
;
One of the methyl groups was disordered.
SHELX commands, SADI was applied to resolve the disorder:
SADI C37 C39a C37 C39b
;
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30576
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9330
_reflns_number_gt                5878
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9330
_refine_ls_number_parameters     596
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_restrained_S_all      0.845
_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 0.74208(2) 0.031802(11) 0.245861(13) 0.02630(8) Uani 1 1 d . . .
Cl1 Cl 0.69529(8) 0.03480(4) 0.13214(4) 0.0583(3) Uani 1 1 d . . .
O1 O 0.7209(4) 0.03612(12) 0.34364(16) 0.0383(12) Uani 0.921(11) 1 d P . .
O2 O 0.8262(3) 0.02384(17) 0.3352(3) 0.0371(9) Uani 0.921(11) 1 d P . .
N1 N 0.77355(19) -0.11153(11) 0.21851(12) 0.0280(6) Uani 1 1 d . . .
N2 N 0.63657(19) -0.09708(11) 0.27231(12) 0.0265(6) Uani 1 1 d . . .
N3 N 0.86407(19) 0.15766(11) 0.26945(12) 0.0293(6) Uani 1 1 d . . .
N4 N 0.70088(19) 0.17708(11) 0.24019(12) 0.0270(6) Uani 1 1 d . . .
C1 C 0.7159(2) -0.06406(14) 0.24519(14) 0.0259(7) Uani 1 1 d . . .
C2 C 0.7308(2) -0.17082(14) 0.22945(15) 0.0333(8) Uani 1 1 d . . .
H2A H 0.7576 -0.2103 0.2159 0.040 Uiso 1 1 calc R . .
C3 C 0.6449(2) -0.16169(14) 0.26262(15) 0.0328(8) Uani 1 1 d . . .
H3A H 0.5984 -0.1933 0.2768 0.039 Uiso 1 1 calc R . .
C4 C 0.8713(3) -0.10625(14) 0.18632(16) 0.0320(8) Uani 1 1 d . . .
C5 C 0.9674(3) -0.10153(14) 0.22741(16) 0.0334(8) Uani 1 1 d . . .
C6 C 1.0605(3) -0.10352(15) 0.19512(18) 0.0439(9) Uani 1 1 d . . .
H6A H 1.1269 -0.1008 0.2214 0.053 Uiso 1 1 calc R . .
C7 C 1.0592(3) -0.10940(16) 0.12590(19) 0.0518(10) Uani 1 1 d . . .
H7A H 1.1242 -0.1105 0.1053 0.062 Uiso 1 1 calc R . .
C8 C 0.9633(3) -0.11371(16) 0.08641(18) 0.0499(10) Uani 1 1 d . . .
H8A H 0.9631 -0.1177 0.0388 0.060 Uiso 1 1 calc R . .
C9 C 0.8670(3) -0.11219(15) 0.11570(17) 0.0377(8) Uani 1 1 d . . .
C10 C 0.7618(3) -0.12007(16) 0.07198(17) 0.0479(10) Uani 1 1 d . . .
H10A H 0.7028 -0.1080 0.0998 0.057 Uiso 1 1 calc R . .
C11 C 0.7550(3) -0.07738(18) 0.00890(17) 0.0699(13) Uani 1 1 d . . .
H11A H 0.7668 -0.0333 0.0227 0.105 Uiso 1 1 calc R . .
H11B H 0.6845 -0.0815 -0.0156 0.105 Uiso 1 1 calc R . .
H11C H 0.8094 -0.0902 -0.0205 0.105 Uiso 1 1 calc R . .
C12 C 0.7459(3) -0.18981(17) 0.05094(18) 0.0671(12) Uani 1 1 d . . .
H12A H 0.7538 -0.2167 0.0912 0.101 Uiso 1 1 calc R . .
H12B H 0.7993 -0.2016 0.0204 0.101 Uiso 1 1 calc R . .
H12C H 0.6747 -0.1954 0.0279 0.101 Uiso 1 1 calc R . .
C13 C 0.9697(2) -0.09819(14) 0.30434(15) 0.0357(8) Uani 1 1 d . . .
H13A H 0.8989 -0.0821 0.3154 0.043 Uiso 1 1 calc R . .
C14 C 1.0530(3) -0.05331(17) 0.33577(18) 0.0598(11) Uani 1 1 d . . .
H14A H 1.0445 -0.0120 0.3138 0.090 Uiso 1 1 calc R . .
H14B H 1.1238 -0.0700 0.3298 0.090 Uiso 1 1 calc R . .
H14C H 1.0445 -0.0488 0.3840 0.090 Uiso 1 1 calc R . .
C15 C 0.9838(3) -0.16427(16) 0.33500(18) 0.0709(13) Uani 1 1 d . . .
H15A H 0.9303 -0.1928 0.3129 0.106 Uiso 1 1 calc R . .
H15B H 0.9750 -0.1623 0.3834 0.106 Uiso 1 1 calc R . .
H15C H 1.0549 -0.1801 0.3283 0.106 Uiso 1 1 calc R . .
C16 C 0.5488(2) -0.07261(13) 0.30703(15) 0.0272(7) Uani 1 1 d . . .
C17 C 0.5591(2) -0.07418(13) 0.37791(16) 0.0312(8) Uani 1 1 d . . .
C18 C 0.4675(3) -0.06126(14) 0.41009(17) 0.0393(9) Uani 1 1 d . . .
H18A H 0.4709 -0.0617 0.4580 0.047 Uiso 1 1 calc R . .
C19 C 0.3718(3) -0.04777(14) 0.37312(17) 0.0424(9) Uani 1 1 d . . .
H19A H 0.3098 -0.0409 0.3958 0.051 Uiso 1 1 calc R . .
C20 C 0.3662(3) -0.04432(14) 0.30357(17) 0.0394(9) Uani 1 1 d . . .
H20A H 0.3008 -0.0334 0.2791 0.047 Uiso 1 1 calc R . .
C21 C 0.4551(2) -0.05652(13) 0.26855(16) 0.0318(8) Uani 1 1 d . . .
C22 C 0.6638(2) -0.08919(14) 0.41885(16) 0.0353(8) Uani 1 1 d . . .
H22A H 0.7216 -0.0853 0.3879 0.042 Uiso 1 1 calc R . .
C23 C 0.6664(3) -0.15672(15) 0.44597(17) 0.0567(11) Uani 1 1 d . . .
H23A H 0.6569 -0.1865 0.4082 0.085 Uiso 1 1 calc R . .
H23B H 0.6090 -0.1624 0.4754 0.085 Uiso 1 1 calc R . .
H23C H 0.7349 -0.1646 0.4717 0.085 Uiso 1 1 calc R . .
C24 C 0.6881(2) -0.04219(14) 0.47666(15) 0.0432(9) Uani 1 1 d . . .
H24A H 0.6776 0.0010 0.4596 0.065 Uiso 1 1 calc R . .
H24B H 0.7620 -0.0474 0.4954 0.065 Uiso 1 1 calc R . .
H24C H 0.6404 -0.0500 0.5120 0.065 Uiso 1 1 calc R . .
C25 C 0.4475(3) -0.05392(14) 0.19160(16) 0.0362(8) Uani 1 1 d . . .
H25A H 0.5214 -0.0563 0.1775 0.043 Uiso 1 1 calc R . .
C26 C 0.3866(3) -0.11143(19) 0.16200(19) 0.0816(14) Uani 1 1 d . . .
H26A H 0.3877 -0.1115 0.1128 0.122 Uiso 1 1 calc R . .
H26B H 0.3129 -0.1095 0.1736 0.122 Uiso 1 1 calc R . .
H26C H 0.4201 -0.1501 0.1806 0.122 Uiso 1 1 calc R . .
C27 C 0.3985(3) 0.00693(18) 0.16399(18) 0.0799(14) Uani 1 1 d . . .
H27A H 0.4368 0.0429 0.1855 0.120 Uiso 1 1 calc R . .
H27B H 0.3238 0.0087 0.1734 0.120 Uiso 1 1 calc R . .
H27C H 0.4033 0.0087 0.1151 0.120 Uiso 1 1 calc R . .
C28 C 0.7698(2) 0.12764(13) 0.24962(15) 0.0251(7) Uani 1 1 d . . .
C29 C 0.8521(3) 0.22256(14) 0.27224(15) 0.0357(8) Uani 1 1 d . . .
H29A H 0.9062 0.2525 0.2848 0.043 Uiso 1 1 calc R . .
C30 C 0.7499(3) 0.23515(13) 0.25401(16) 0.0338(8) Uani 1 1 d . . .
H30A H 0.7173 0.2756 0.2511 0.041 Uiso 1 1 calc R . .
C31 C 0.9684(3) 0.12977(14) 0.28349(18) 0.0375(8) Uani 1 1 d . . .
C32 C 1.0251(3) 0.11251(15) 0.2293(2) 0.0495(10) Uani 1 1 d . B .
C33 C 1.1306(3) 0.09352(17) 0.2445(3) 0.0703(14) Uani 1 1 d . . .
H33A H 1.1715 0.0806 0.2091 0.084 Uiso 1 1 calc R . .
C34 C 1.1761(3) 0.09324(19) 0.3104(3) 0.0811(17) Uani 1 1 d . . .
H34A H 1.2484 0.0814 0.3195 0.097 Uiso 1 1 calc R . .
C35 C 1.1181(3) 0.10990(18) 0.3627(3) 0.0698(13) Uani 1 1 d . . .
H35A H 1.1509 0.1091 0.4075 0.084 Uiso 1 1 calc R . .
C36 C 1.0108(3) 0.12815(15) 0.3513(2) 0.0479(10) Uani 1 1 d . . .
C37 C 0.9760(3) 0.11400(18) 0.1563(2) 0.0594(11) Uani 1 1 d D . .
H37A H 0.8988 0.1245 0.1551 0.071 Uiso 1 1 calc R A 1
C38 C 0.9909(4) 0.05356(17) 0.1179(2) 0.0866(15) Uani 1 1 d . B .
H38A H 0.9597 0.0183 0.1412 0.130 Uiso 1 1 calc R . .
H38B H 1.0669 0.0458 0.1155 0.130 Uiso 1 1 calc R . .
H38C H 0.9557 0.0574 0.0722 0.130 Uiso 1 1 calc R . .
C39A C 1.035(3) 0.1663(12) 0.1200(13) 0.077(7) Uani 0.56(9) 1 d PD B 1
H39A H 1.0019 0.1717 0.0740 0.115 Uiso 0.56(9) 1 calc PR B 1
H39B H 1.1098 0.1541 0.1184 0.115 Uiso 0.56(9) 1 calc PR B 1
H39C H 1.0315 0.2061 0.1448 0.115 Uiso 0.56(9) 1 calc PR B 1
C39B C 0.995(6) 0.1740(13) 0.1154(19) 0.096(12) Uani 0.44(9) 1 d PD B 2
H39D H 0.9609 0.1694 0.0695 0.144 Uiso 0.44(9) 1 calc PR B 2
H39E H 1.0716 0.1803 0.1136 0.144 Uiso 0.44(9) 1 calc PR B 2
H39F H 0.9650 0.2106 0.1372 0.144 Uiso 0.44(9) 1 calc PR B 2
C40 C 0.9473(3) 0.14438(16) 0.41002(18) 0.0565(11) Uani 1 1 d . . .
H40A H 0.8712 0.1487 0.3921 0.068 Uiso 1 1 calc R . .
C41 C 0.9828(4) 0.20757(18) 0.4419(2) 0.0963(17) Uani 1 1 d . . .
H41A H 0.9776 0.2406 0.4072 0.145 Uiso 1 1 calc R . .
H41B H 1.0565 0.2042 0.4615 0.145 Uiso 1 1 calc R . .
H41C H 0.9370 0.2184 0.4774 0.145 Uiso 1 1 calc R . .
C42 C 0.9540(3) 0.09189(18) 0.46416(19) 0.0758(13) Uani 1 1 d . . .
H42A H 0.9346 0.0513 0.4429 0.114 Uiso 1 1 calc R . .
H42B H 0.9050 0.1016 0.4982 0.114 Uiso 1 1 calc R . .
H42C H 1.0267 0.0895 0.4857 0.114 Uiso 1 1 calc R . .
C43 C 0.5880(2) 0.17407(13) 0.21899(16) 0.0282(8) Uani 1 1 d . . .
C44 C 0.5170(3) 0.16707(13) 0.26891(16) 0.0314(8) Uani 1 1 d . . .
C45 C 0.4086(3) 0.17024(14) 0.24798(19) 0.0425(9) Uani 1 1 d . . .
H45A H 0.3581 0.1663 0.2804 0.051 Uiso 1 1 calc R . .
C46 C 0.3740(3) 0.17904(15) 0.1810(2) 0.0502(10) Uani 1 1 d . . .
H46A H 0.3000 0.1803 0.1678 0.060 Uiso 1 1 calc R . .
C47 C 0.4449(3) 0.18607(15) 0.13292(18) 0.0466(10) Uani 1 1 d . . .
H47A H 0.4191 0.1923 0.0871 0.056 Uiso 1 1 calc R . .
C48 C 0.5555(3) 0.18420(14) 0.15074(16) 0.0385(9) Uani 1 1 d . . .
C49 C 0.5549(3) 0.15801(15) 0.34264(16) 0.0380(8) Uani 1 1 d . . .
H49A H 0.6328 0.1490 0.3454 0.046 Uiso 1 1 calc R . .
C50 C 0.5015(3) 0.10263(16) 0.37376(18) 0.0583(11) Uani 1 1 d . . .
H50A H 0.5082 0.0650 0.3457 0.087 Uiso 1 1 calc R . .
H50B H 0.4262 0.1122 0.3765 0.087 Uiso 1 1 calc R . .
H50C H 0.5357 0.0948 0.4192 0.087 Uiso 1 1 calc R . .
C51 C 0.5393(4) 0.21776(18) 0.38337(19) 0.0972(17) Uani 1 1 d . . .
H51A H 0.5791 0.2526 0.3652 0.146 Uiso 1 1 calc R . .
H51B H 0.5652 0.2106 0.4307 0.146 Uiso 1 1 calc R . .
H51C H 0.4636 0.2285 0.3805 0.146 Uiso 1 1 calc R . .
C52 C 0.6337(3) 0.19551(17) 0.09837(16) 0.0504(10) Uani 1 1 d . . .
H52A H 0.7039 0.1780 0.1167 0.060 Uiso 1 1 calc R . .
C53 C 0.6486(3) 0.26719(17) 0.08633(18) 0.0671(12) Uani 1 1 d . . .
H53A H 0.6712 0.2879 0.1293 0.101 Uiso 1 1 calc R . .
H53B H 0.5811 0.2855 0.0675 0.101 Uiso 1 1 calc R . .
H53C H 0.7027 0.2735 0.0546 0.101 Uiso 1 1 calc R . .
C54 C 0.6023(3) 0.16241(19) 0.03084(17) 0.0808(14) Uani 1 1 d . . .
H54A H 0.5888 0.1176 0.0389 0.121 Uiso 1 1 calc R . .
H54B H 0.6603 0.1664 0.0015 0.121 Uiso 1 1 calc R . .
H54C H 0.5380 0.1821 0.0090 0.121 Uiso 1 1 calc R . .
Cl2 Cl 0.7919(12) 0.0290(7) 0.3617(10) 0.020(7) Uani 0.079(11) 1 d P . .
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 0.02922(15) 0.02723(12) 0.02265(14) 0.00087(14) 0.00340(10) 0.00079(13)
Cl1 0.0980(8) 0.0427(5) 0.0322(5) 0.0022(5) -0.0045(5) -0.0027(6)
O1 0.057(3) 0.0376(15) 0.0229(16) 0.0019(13) 0.017(2) 0.0039(16)
O2 0.044(2) 0.0413(18) 0.025(2) 0.0011(17) -0.0071(16) 0.0046(16)
N1 0.0303(16) 0.0285(15) 0.0256(15) -0.0026(12) 0.0051(12) 0.0014(12)
N2 0.0279(16) 0.0258(14) 0.0256(15) -0.0018(12) 0.0008(12) 0.0004(12)
N3 0.0286(16) 0.0313(15) 0.0283(16) 0.0049(12) 0.0050(13) -0.0026(12)
N4 0.0311(16) 0.0287(15) 0.0213(15) 0.0000(12) 0.0033(13) -0.0017(12)
C1 0.0260(19) 0.0333(17) 0.0175(17) -0.0016(15) -0.0020(15) 0.0006(14)
C2 0.040(2) 0.0245(17) 0.035(2) -0.0037(15) 0.0009(17) 0.0040(15)
C3 0.037(2) 0.0258(18) 0.036(2) -0.0004(15) 0.0070(17) -0.0019(15)
C4 0.036(2) 0.0284(18) 0.033(2) -0.0034(16) 0.0096(17) 0.0032(15)
C5 0.035(2) 0.0307(18) 0.034(2) -0.0034(16) 0.0052(17) 0.0026(15)
C6 0.034(2) 0.050(2) 0.048(2) -0.0055(19) 0.0042(19) 0.0006(17)
C7 0.045(3) 0.063(3) 0.052(3) -0.008(2) 0.026(2) 0.0003(19)
C8 0.057(3) 0.061(3) 0.034(2) -0.0060(19) 0.016(2) 0.004(2)
C9 0.040(2) 0.041(2) 0.033(2) -0.0020(17) 0.0073(18) 0.0047(16)
C10 0.051(2) 0.064(3) 0.029(2) -0.0038(19) 0.0034(18) 0.0087(19)
C11 0.081(3) 0.094(3) 0.035(2) 0.001(2) 0.001(2) 0.022(2)
C12 0.067(3) 0.079(3) 0.053(3) -0.015(2) -0.012(2) -0.005(2)
C13 0.036(2) 0.038(2) 0.033(2) 0.0024(17) 0.0034(17) 0.0042(16)
C14 0.064(3) 0.070(3) 0.044(3) -0.004(2) -0.002(2) -0.017(2)
C15 0.118(4) 0.053(3) 0.041(3) 0.009(2) 0.000(2) -0.001(2)
C16 0.0289(19) 0.0257(17) 0.0275(19) -0.0006(15) 0.0056(16) -0.0037(14)
C17 0.036(2) 0.0267(18) 0.031(2) 0.0007(15) 0.0040(17) -0.0022(14)
C18 0.043(2) 0.046(2) 0.030(2) -0.0010(16) 0.0115(18) -0.0012(17)
C19 0.034(2) 0.054(2) 0.041(2) -0.0084(18) 0.0128(18) -0.0023(16)
C20 0.029(2) 0.047(2) 0.042(2) -0.0061(18) 0.0019(17) 0.0018(16)
C21 0.033(2) 0.0284(17) 0.033(2) -0.0039(15) 0.0026(17) -0.0004(14)
C22 0.038(2) 0.038(2) 0.029(2) 0.0026(16) 0.0021(16) 0.0026(16)
C23 0.073(3) 0.047(2) 0.047(3) 0.0049(19) -0.013(2) 0.004(2)
C24 0.045(2) 0.053(2) 0.031(2) 0.0012(18) -0.0015(17) 0.0010(18)
C25 0.034(2) 0.044(2) 0.030(2) -0.0032(16) -0.0009(16) 0.0046(15)
C26 0.120(4) 0.081(3) 0.044(3) -0.026(2) 0.006(3) -0.030(3)
C27 0.124(4) 0.073(3) 0.042(3) 0.008(2) 0.003(3) 0.035(3)
C28 0.0273(19) 0.0315(17) 0.0172(16) 0.0037(15) 0.0057(15) -0.0008(14)
C29 0.041(2) 0.0283(19) 0.037(2) 0.0008(16) 0.0021(18) -0.0077(15)
C30 0.044(2) 0.0241(15) 0.0327(19) 0.0026(18) 0.0028(16) 0.0019(18)
C31 0.031(2) 0.0332(19) 0.048(2) 0.0057(17) 0.0037(18) -0.0043(15)
C32 0.038(2) 0.038(2) 0.075(3) 0.013(2) 0.020(2) 0.0015(17)
C33 0.047(3) 0.051(3) 0.118(4) 0.023(3) 0.039(3) 0.008(2)
C34 0.030(3) 0.059(3) 0.153(6) 0.031(3) 0.000(3) -0.003(2)
C35 0.045(3) 0.054(3) 0.105(4) 0.020(3) -0.023(3) -0.006(2)
C36 0.037(2) 0.037(2) 0.067(3) 0.008(2) -0.014(2) -0.0082(17)
C37 0.069(3) 0.056(3) 0.059(3) 0.007(2) 0.041(2) 0.013(2)
C38 0.113(4) 0.051(3) 0.104(4) -0.002(3) 0.052(3) -0.006(2)
C39A 0.153(18) 0.040(8) 0.041(8) 0.005(6) 0.023(9) 0.019(8)
C39B 0.16(3) 0.034(9) 0.099(16) 0.009(9) 0.033(16) 0.013(12)
C40 0.070(3) 0.055(3) 0.040(2) 0.000(2) -0.017(2) -0.006(2)
C41 0.149(5) 0.068(3) 0.064(3) -0.009(3) -0.035(3) -0.007(3)
C42 0.100(4) 0.079(3) 0.044(3) 0.008(2) -0.020(2) -0.010(3)
C43 0.029(2) 0.0219(17) 0.033(2) -0.0018(15) -0.0011(16) 0.0047(14)
C44 0.037(2) 0.0237(17) 0.034(2) 0.0004(15) 0.0042(17) 0.0004(14)
C45 0.034(2) 0.035(2) 0.059(3) 0.0021(18) 0.009(2) 0.0001(16)
C46 0.038(2) 0.039(2) 0.070(3) 0.003(2) -0.014(2) -0.0007(17)
C47 0.055(3) 0.043(2) 0.039(2) 0.0002(18) -0.013(2) 0.0033(18)
C48 0.050(2) 0.0326(19) 0.032(2) -0.0025(16) -0.0024(18) 0.0050(16)
C49 0.044(2) 0.040(2) 0.031(2) 0.0016(17) 0.0107(17) -0.0027(16)
C50 0.067(3) 0.059(3) 0.050(3) 0.016(2) 0.011(2) -0.006(2)
C51 0.193(6) 0.057(3) 0.041(3) -0.011(2) 0.005(3) 0.002(3)
C52 0.062(3) 0.064(3) 0.023(2) 0.0004(19) -0.0018(19) 0.011(2)
C53 0.082(3) 0.076(3) 0.044(3) 0.015(2) 0.007(2) -0.006(2)
C54 0.118(4) 0.095(3) 0.028(2) 0.000(2) 0.001(2) 0.022(3)
Cl2 0.027(15) 0.019(7) 0.015(8) 0.007(6) 0.006(5) -0.008(7)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O1 1.989(3) . ?
Rh1 O2 1.995(4) . ?
Rh1 C1 2.056(3) . ?
Rh1 C28 2.059(3) . ?
Rh1 Cl1 2.2876(9) . ?
Rh1 Cl2 2.34(2) . ?
O1 Cl2 0.949(15) . ?
O1 O2 1.381(9) . ?
O2 Cl2 0.721(12) . ?
N1 C1 1.376(3) . ?
N1 C2 1.391(3) . ?
N1 C4 1.446(4) . ?
N2 C1 1.371(3) . ?
N2 C3 1.386(3) . ?
N2 C16 1.453(4) . ?
N3 C28 1.376(3) . ?
N3 C29 1.384(3) . ?
N3 C31 1.449(4) . ?
N4 C28 1.364(3) . ?
N4 C30 1.393(3) . ?
N4 C43 1.452(3) . ?
C2 C3 1.334(4) . ?
C4 C5 1.406(4) . ?
C4 C9 1.407(4) . ?
C5 C6 1.391(4) . ?
C5 C13 1.530(4) . ?
C6 C7 1.381(4) . ?
C7 C8 1.388(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.532(4) . ?
C10 C11 1.543(4) . ?
C10 C12 1.543(4) . ?
C13 C14 1.511(4) . ?
C13 C15 1.530(4) . ?
C16 C21 1.394(4) . ?
C16 C17 1.405(4) . ?
C17 C18 1.398(4) . ?
C17 C22 1.525(4) . ?
C18 C19 1.388(4) . ?
C19 C20 1.381(4) . ?
C20 C21 1.397(4) . ?
C21 C25 1.526(4) . ?
C22 C23 1.527(4) . ?
C22 C24 1.531(4) . ?
C25 C27 1.511(4) . ?
C25 C26 1.530(4) . ?
C29 C30 1.336(4) . ?
C31 C32 1.395(5) . ?
C31 C36 1.407(4) . ?
C32 C33 1.399(5) . ?
C32 C37 1.527(5) . ?
C33 C34 1.384(6) . ?
C34 C35 1.372(6) . ?
C35 C36 1.409(5) . ?
C36 C40 1.514(5) . ?
C37 C38 1.510(5) . ?
C37 C39B 1.539(13) . ?
C37 C39A 1.549(12) . ?
C40 C41 1.530(4) . ?
C40 C42 1.545(4) . ?
C43 C48 1.400(4) . ?
C43 C44 1.404(4) . ?
C44 C45 1.398(4) . ?
C44 C49 1.514(4) . ?
C45 C46 1.377(4) . ?
C46 C47 1.376(5) . ?
C47 C48 1.411(4) . ?
C48 C52 1.518(4) . ?
C49 C50 1.512(4) . ?
C49 C51 1.524(4) . ?
C52 C54 1.536(4) . ?
C52 C53 1.550(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
O1 Rh1 O2 40.6(3) . . ?
O1 Rh1 C1 90.92(11) . . ?
O2 Rh1 C1 89.73(13) . . ?
O1 Rh1 C28 87.51(11) . . ?
O2 Rh1 C28 88.59(13) . . ?
C1 Rh1 C28 178.25(11) . . ?
O1 Rh1 Cl1 156.97(17) . . ?
O2 Rh1 Cl1 162.45(16) . . ?
C1 Rh1 Cl1 89.64(8) . . ?
C28 Rh1 Cl1 92.11(8) . . ?
O1 Rh1 Cl2 23.6(4) . . ?
O2 Rh1 Cl2 16.9(4) . . ?
C1 Rh1 Cl2 90.6(4) . . ?
C28 Rh1 Cl2 87.7(4) . . ?
Cl1 Rh1 Cl2 179.3(3) . . ?
Cl2 O1 O2 29.2(10) . . ?
Cl2 O1 Rh1 99.1(12) . . ?
O2 O1 Rh1 69.9(2) . . ?
Cl2 O2 O1 39.9(17) . . ?
Cl2 O2 Rh1 109.4(18) . . ?
O1 O2 Rh1 69.50(18) . . ?
C1 N1 C2 111.8(3) . . ?
C1 N1 C4 128.2(2) . . ?
C2 N1 C4 119.9(2) . . ?
C1 N2 C3 112.4(3) . . ?
C1 N2 C16 128.4(2) . . ?
C3 N2 C16 119.2(2) . . ?
C28 N3 C29 112.0(2) . . ?
C28 N3 C31 128.1(2) . . ?
C29 N3 C31 119.9(2) . . ?
C28 N4 C30 112.5(2) . . ?
C28 N4 C43 127.2(2) . . ?
C30 N4 C43 120.3(2) . . ?
N2 C1 N1 102.2(2) . . ?
N2 C1 Rh1 128.6(2) . . ?
N1 C1 Rh1 129.3(2) . . ?
C3 C2 N1 106.9(3) . . ?
C2 C3 N2 106.7(3) . . ?
C5 C4 C9 122.8(3) . . ?
C5 C4 N1 118.4(3) . . ?
C9 C4 N1 118.5(3) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C13 121.5(3) . . ?
C4 C5 C13 121.5(3) . . ?
C7 C6 C5 121.9(3) . . ?
C6 C7 C8 120.2(3) . . ?
C7 C8 C9 120.8(3) . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C10 120.4(3) . . ?
C4 C9 C10 122.0(3) . . ?
C9 C10 C11 112.4(3) . . ?
C9 C10 C12 110.1(3) . . ?
C11 C10 C12 110.1(3) . . ?
C14 C13 C5 113.1(3) . . ?
C14 C13 C15 111.0(3) . . ?
C5 C13 C15 110.3(3) . . ?
C21 C16 C17 123.7(3) . . ?
C21 C16 N2 118.3(3) . . ?
C17 C16 N2 117.6(3) . . ?
C18 C17 C16 116.7(3) . . ?
C18 C17 C22 120.7(3) . . ?
C16 C17 C22 122.6(3) . . ?
C19 C18 C17 121.0(3) . . ?
C20 C19 C18 120.4(3) . . ?
C19 C20 C21 121.2(3) . . ?
C16 C21 C20 116.9(3) . . ?
C16 C21 C25 122.2(3) . . ?
C20 C21 C25 120.8(3) . . ?
C17 C22 C23 112.0(3) . . ?
C17 C22 C24 111.9(3) . . ?
C23 C22 C24 110.3(3) . . ?
C27 C25 C21 112.5(3) . . ?
C27 C25 C26 111.3(3) . . ?
C21 C25 C26 110.0(3) . . ?
N4 C28 N3 102.2(2) . . ?
N4 C28 Rh1 130.3(2) . . ?
N3 C28 Rh1 127.3(2) . . ?
C30 C29 N3 107.1(3) . . ?
C29 C30 N4 106.2(3) . . ?
C32 C31 C36 123.9(3) . . ?
C32 C31 N3 118.6(3) . . ?
C36 C31 N3 117.1(3) . . ?
C31 C32 C33 116.9(4) . . ?
C31 C32 C37 122.4(3) . . ?
C33 C32 C37 120.6(4) . . ?
C34 C33 C32 120.9(4) . . ?
C35 C34 C33 120.8(4) . . ?
C34 C35 C36 121.4(4) . . ?
C31 C36 C35 116.0(4) . . ?
C31 C36 C40 123.5(3) . . ?
C35 C36 C40 120.5(4) . . ?
C38 C37 C32 113.9(3) . . ?
C38 C37 C39B 113.6(16) . . ?
C32 C37 C39B 117(2) . . ?
C38 C37 C39A 106.4(12) . . ?
C32 C37 C39A 106.6(13) . . ?
C39B C37 C39A 20(3) . . ?
C36 C40 C41 111.2(3) . . ?
C36 C40 C42 112.0(3) . . ?
C41 C40 C42 110.1(3) . . ?
C48 C43 C44 123.4(3) . . ?
C48 C43 N4 118.1(3) . . ?
C44 C43 N4 118.2(3) . . ?
C45 C44 C43 117.1(3) . . ?
C45 C44 C49 120.7(3) . . ?
C43 C44 C49 122.1(3) . . ?
C46 C45 C44 120.8(3) . . ?
C47 C46 C45 121.1(3) . . ?
C46 C47 C48 120.9(3) . . ?
C43 C48 C47 116.5(3) . . ?
C43 C48 C52 122.5(3) . . ?
C47 C48 C52 120.9(3) . . ?
C50 C49 C44 112.4(3) . . ?
C50 C49 C51 110.0(3) . . ?
C44 C49 C51 111.4(3) . . ?
C48 C52 C54 113.3(3) . . ?
C48 C52 C53 110.8(3) . . ?
C54 C52 C53 109.7(3) . . ?
O2 Cl2 O1 111(3) . . ?
O2 Cl2 Rh1 53.7(15) . . ?
O1 Cl2 Rh1 57.2(11) . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.056


data_bj446
_database_code_depnum_ccdc_archive 'CCDC 888671'
#TrackingRef 'Newbj446.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H51 Cl N2 O2 P Rh'
_chemical_formula_weight         821.21
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, x, z+1/6'
'y, -x+y, z+5/6'
_cell_length_a                   25.6970(10)
_cell_length_b                   25.697
_cell_length_c                   12.2498(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7005.3(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5970
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      21.10
_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   'SADABS, (Sheldrick, 2004)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44153
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.05
_reflns_number_total             8170
_reflns_number_gt                6812
_reflns_threshold_expression     >2\s(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(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.
Rigid groups were used to maintain reasonable geometries for two phenyl
rings. Additionally, due to residual electron density peaks that could
not be modeled properly, SQUEEZE was employed to generate a solvent-free
data set.
;
_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^)+(0.0367P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_number_reflns         8170
_refine_ls_number_parameters     486
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
C1 C 0.51870(17) 0.87537(16) 0.8360(3) 0.0220(9) Uani 1 1 d . . .
C2 C 0.48725(19) 0.85199(18) 1.0104(3) 0.0330(10) Uani 1 1 d . . .
H2 H 0.4840 0.8382 1.0834 0.040 Uiso 1 1 calc R . .
C3 C 0.45614(19) 0.87605(18) 0.9658(3) 0.0303(10) Uani 1 1 d . . .
H3 H 0.4267 0.8822 1.0010 0.036 Uiso 1 1 calc R . .
C4 C 0.56015(19) 0.82222(18) 0.9439(3) 0.0260(9) Uani 1 1 d . . .
C5 C 0.62106(19) 0.85796(19) 0.9693(3) 0.0298(10) Uani 1 1 d . . .
C6 C 0.6532(2) 0.8280(2) 0.9834(4) 0.0385(11) Uani 1 1 d . . .
H6 H 0.6949 0.8505 0.9993 0.046 Uiso 1 1 calc R . .
C7 C 0.6256(2) 0.7662(2) 0.9745(4) 0.0448(13) Uani 1 1 d . . .
H7 H 0.6484 0.7469 0.9858 0.054 Uiso 1 1 calc R . .
C8 C 0.5656(2) 0.7326(2) 0.9497(3) 0.0342(11) Uani 1 1 d . . .
H8 H 0.5474 0.6902 0.9442 0.041 Uiso 1 1 calc R . .
C9 C 0.5313(2) 0.75977(19) 0.9327(3) 0.0306(10) Uani 1 1 d . . .
C10 C 0.6509(2) 0.92454(19) 0.9861(4) 0.0373(11) Uani 1 1 d . . .
H10 H 0.6236 0.9379 0.9544 0.045 Uiso 1 1 calc R . .
C11 C 0.6561(2) 0.9386(2) 1.1096(4) 0.0495(13) Uani 1 1 d . . .
H11A H 0.6847 0.9286 1.1427 0.074 Uiso 1 1 calc R . .
H11B H 0.6167 0.9147 1.1440 0.074 Uiso 1 1 calc R . .
H11C H 0.6703 0.9814 1.1203 0.074 Uiso 1 1 calc R . .
C12 C 0.7108(2) 0.9605(2) 0.9306(4) 0.0561(14) Uani 1 1 d . . .
H12A H 0.7397 0.9508 0.9634 0.084 Uiso 1 1 calc R . .
H12B H 0.7252 1.0034 0.9397 0.084 Uiso 1 1 calc R . .
H12C H 0.7066 0.9505 0.8527 0.084 Uiso 1 1 calc R . .
C13 C 0.4641(2) 0.7215(2) 0.9075(3) 0.0367(11) Uani 1 1 d . . .
H13 H 0.4506 0.7488 0.8769 0.044 Uiso 1 1 calc R . .
C14 C 0.4282(2) 0.6938(2) 1.0144(4) 0.0555(14) Uani 1 1 d . . .
H14A H 0.4411 0.6673 1.0471 0.083 Uiso 1 1 calc R . .
H14B H 0.3852 0.6706 0.9977 0.083 Uiso 1 1 calc R . .
H14C H 0.4357 0.7261 1.0657 0.083 Uiso 1 1 calc R . .
C15 C 0.4490(2) 0.6727(2) 0.8253(4) 0.0466(13) Uani 1 1 d . . .
H15A H 0.4701 0.6905 0.7567 0.070 Uiso 1 1 calc R . .
H15B H 0.4056 0.6508 0.8122 0.070 Uiso 1 1 calc R . .
H15C H 0.4616 0.6449 0.8533 0.070 Uiso 1 1 calc R . .
C16 C 0.44859(18) 0.91017(19) 0.7775(3) 0.0265(10) Uani 1 1 d . . .
C17 C 0.40591(18) 0.86678(18) 0.7079(4) 0.0319(10) Uani 1 1 d . . .
C18 C 0.3813(2) 0.8869(2) 0.6301(4) 0.0399(12) Uani 1 1 d . . .
H18 H 0.3529 0.8588 0.5801 0.048 Uiso 1 1 calc R . .
C19 C 0.3961(2) 0.9460(2) 0.6223(4) 0.0473(13) Uani 1 1 d . . .
H19 H 0.3783 0.9584 0.5678 0.057 Uiso 1 1 calc R . .
C20 C 0.4372(2) 0.9870(2) 0.6944(4) 0.0409(11) Uani 1 1 d . . .
H20 H 0.4469 1.0278 0.6900 0.049 Uiso 1 1 calc R . .
C21 C 0.46499(18) 0.97038(19) 0.7738(4) 0.0324(10) Uani 1 1 d . . .
C22 C 0.38603(19) 0.80040(18) 0.7185(3) 0.0351(10) Uani 1 1 d . . .
H22 H 0.4207 0.7979 0.7494 0.042 Uiso 1 1 calc R . .
C23 C 0.3341(2) 0.7701(2) 0.8009(4) 0.0524(14) Uani 1 1 d . . .
H23A H 0.2993 0.7721 0.7737 0.079 Uiso 1 1 calc R . .
H23B H 0.3468 0.7910 0.8712 0.079 Uiso 1 1 calc R . .
H23C H 0.3233 0.7280 0.8105 0.079 Uiso 1 1 calc R . .
C24 C 0.3700(2) 0.7672(2) 0.6118(4) 0.0516(14) Uani 1 1 d . . .
H24A H 0.3339 0.7658 0.5819 0.077 Uiso 1 1 calc R . .
H24B H 0.3622 0.7262 0.6235 0.077 Uiso 1 1 calc R . .
H24C H 0.4034 0.7880 0.5603 0.077 Uiso 1 1 calc R . .
C25 C 0.50842(19) 1.01534(18) 0.8563(4) 0.0342(10) Uani 1 1 d . . .
H25 H 0.5328 0.9983 0.8873 0.041 Uiso 1 1 calc R . .
C26 C 0.4737(2) 1.0231(2) 0.9507(4) 0.0446(12) Uani 1 1 d . . .
H26A H 0.4497 1.0402 0.9228 0.067 Uiso 1 1 calc R . .
H26B H 0.5021 1.0502 1.0055 0.067 Uiso 1 1 calc R . .
H26C H 0.4470 0.9839 0.9841 0.067 Uiso 1 1 calc R . .
C27 C 0.5523(2) 1.0768(2) 0.8060(4) 0.0490(14) Uani 1 1 d . . .
H27A H 0.5706 1.0710 0.7403 0.073 Uiso 1 1 calc R . .
H27B H 0.5839 1.1009 0.8590 0.073 Uiso 1 1 calc R . .
H27C H 0.5305 1.0977 0.7865 0.073 Uiso 1 1 calc R . .
C28A C 0.7032(4) 0.9171(6) 0.6001(9) 0.0345(12) Uani 0.60(3) 1 d PG A 1
C29A C 0.7601(4) 0.9535(4) 0.5566(14) 0.053(4) Uani 0.60(3) 1 d PG A 1
H29A H 0.7661 0.9825 0.5025 0.063 Uiso 0.60(3) 1 calc PR A 1
C30A C 0.8082(3) 0.9476(5) 0.5923(19) 0.088(7) Uani 0.60(3) 1 d PG A 1
H30A H 0.8471 0.9725 0.5625 0.106 Uiso 0.60(3) 1 calc PR A 1
C31A C 0.7994(6) 0.9052(6) 0.6715(16) 0.093(7) Uani 0.60(3) 1 d PG A 1
H31A H 0.8322 0.9011 0.6959 0.112 Uiso 0.60(3) 1 calc PR A 1
C32A C 0.7424(8) 0.8688(6) 0.7150(10) 0.0644(18) Uani 0.60(3) 1 d PG A 1
H32A H 0.7364 0.8398 0.7692 0.077 Uiso 0.60(3) 1 calc PR A 1
C33A C 0.6943(6) 0.8747(7) 0.6794(10) 0.032(3) Uani 0.60(3) 1 d PGU A 1
H33A H 0.6554 0.8498 0.7091 0.038 Uiso 0.60(3) 1 calc PR A 1
C34 C 0.67148(18) 0.99499(18) 0.4904(3) 0.0257(9) Uani 1 1 d . A .
C35 C 0.6800(2) 1.0032(2) 0.3785(4) 0.0424(12) Uani 1 1 d . . .
H35 H 0.6697 0.9694 0.3329 0.051 Uiso 1 1 calc R . .
C36 C 0.7035(2) 1.0597(2) 0.3323(4) 0.0461(13) Uani 1 1 d . . .
H36 H 0.7094 1.0647 0.2556 0.055 Uiso 1 1 calc R . .
C37 C 0.7184(2) 1.10864(19) 0.3984(4) 0.0395(12) Uani 1 1 d . . .
H37 H 0.7333 1.1474 0.3672 0.047 Uiso 1 1 calc R . .
C38 C 0.7115(2) 1.1012(2) 0.5087(4) 0.0407(12) Uani 1 1 d . . .
H38 H 0.7231 1.1352 0.5543 0.049 Uiso 1 1 calc R . .
C39 C 0.68780(18) 1.04491(18) 0.5549(4) 0.0335(10) Uani 1 1 d . . .
H39 H 0.6827 1.0404 0.6318 0.040 Uiso 1 1 calc R . .
C40 C 0.61207(13) 0.86803(12) 0.43682(19) 0.0317(11) Uani 1 1 d G A .
C41 C 0.55444(12) 0.84891(13) 0.3981(2) 0.0400(12) Uani 1 1 d G . .
H41 H 0.5297 0.8614 0.4336 0.048 Uiso 1 1 calc R . .
C42 C 0.53305(13) 0.81144(14) 0.3075(2) 0.0503(14) Uani 1 1 d G . .
H42 H 0.4937 0.7984 0.2810 0.060 Uiso 1 1 calc R . .
C43 C 0.56928(18) 0.79310(13) 0.2556(2) 0.0671(19) Uani 1 1 d G . .
H43 H 0.5547 0.7675 0.1937 0.080 Uiso 1 1 calc R . .
C44 C 0.62691(17) 0.81222(14) 0.2943(2) 0.0594(16) Uani 1 1 d G . .
H44 H 0.6517 0.7997 0.2589 0.071 Uiso 1 1 calc R . .
C45 C 0.64831(12) 0.84969(14) 0.3849(2) 0.0452(12) Uani 1 1 d G . .
H45 H 0.6877 0.8628 0.4114 0.054 Uiso 1 1 calc R . .
N1 N 0.52452(15) 0.85108(14) 0.9308(2) 0.0238(8) Uani 1 1 d . . .
N2 N 0.47535(14) 0.88996(13) 0.8589(3) 0.0237(7) Uani 1 1 d . . .
O1 O 0.62361(12) 0.97736(13) 0.7691(2) 0.0335(7) Uani 1 1 d . . .
O2 O 0.57993(13) 0.97693(12) 0.7030(3) 0.0374(7) Uani 1 1 d . . .
P1 P 0.63894(5) 0.92076(5) 0.55314(9) 0.0254(2) Uani 1 1 d . . .
Cl1 Cl 0.52621(5) 0.79684(5) 0.65436(9) 0.0381(3) Uani 1 1 d . . .
Rh1 Rh 0.570350(14) 0.895984(13) 0.69976(2) 0.02290(8) Uani 1 1 d . A .
C28B C 0.7049(6) 0.9169(8) 0.6105(13) 0.0345(12) Uani 0.40(3) 1 d PG A 2
C29B C 0.7612(6) 0.9680(8) 0.619(2) 0.061(7) Uani 0.40(3) 1 d PG A 2
H29B H 0.7687 1.0044 0.5854 0.073 Uiso 0.40(3) 1 calc PR A 2
C30B C 0.8066(5) 0.9660(9) 0.677(2) 0.090(9) Uani 0.40(3) 1 d PG A 2
H30B H 0.8451 1.0009 0.6832 0.107 Uiso 0.40(3) 1 calc PR A 2
C31B C 0.7957(9) 0.9127(10) 0.7268(18) 0.120(14) Uani 0.40(3) 1 d PG A 2
H31B H 0.8267 0.9113 0.7665 0.144 Uiso 0.40(3) 1 calc PR A 2
C32B C 0.7393(11) 0.8616(7) 0.7181(16) 0.0644(18) Uani 0.40(3) 1 d PG A 2
H32B H 0.7319 0.8252 0.7519 0.077 Uiso 0.40(3) 1 calc PR A 2
C33B C 0.6939(9) 0.8636(6) 0.6600(18) 0.036(5) Uani 0.40(3) 1 d PGU A 2
H33B H 0.6554 0.8287 0.6541 0.043 Uiso 0.40(3) 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
C1 0.025(2) 0.0156(19) 0.022(2) -0.0019(16) -0.0023(16) 0.0071(17)
C2 0.048(3) 0.036(3) 0.018(2) 0.0011(18) 0.006(2) 0.023(2)
C3 0.036(3) 0.030(2) 0.025(2) 0.0015(19) 0.0114(19) 0.016(2)
C4 0.040(3) 0.032(2) 0.015(2) -0.0005(18) -0.0019(19) 0.024(2)
C5 0.036(3) 0.034(2) 0.018(2) -0.0016(18) -0.0012(19) 0.017(2)
C6 0.042(3) 0.043(3) 0.036(3) -0.005(2) -0.007(2) 0.025(2)
C7 0.064(4) 0.050(3) 0.038(3) -0.008(2) -0.011(3) 0.042(3)
C8 0.048(3) 0.035(3) 0.028(3) 0.002(2) 0.001(2) 0.027(2)
C9 0.046(3) 0.035(3) 0.015(2) -0.0001(18) 0.0015(19) 0.023(2)
C10 0.045(3) 0.032(3) 0.036(3) 0.003(2) -0.005(2) 0.020(2)
C11 0.073(4) 0.039(3) 0.036(3) -0.004(2) -0.002(3) 0.028(3)
C12 0.056(4) 0.052(3) 0.047(3) 0.001(3) -0.002(3) 0.017(3)
C13 0.043(3) 0.036(3) 0.033(3) 0.003(2) -0.001(2) 0.021(2)
C14 0.057(3) 0.050(3) 0.055(4) 0.009(3) 0.017(3) 0.023(3)
C15 0.058(3) 0.032(3) 0.038(3) -0.003(2) -0.011(2) 0.013(2)
C16 0.025(2) 0.033(2) 0.023(2) 0.0045(19) 0.0052(18) 0.015(2)
C17 0.029(2) 0.039(2) 0.031(2) 0.005(2) 0.004(2) 0.019(2)
C18 0.037(3) 0.053(3) 0.031(3) 0.001(2) -0.002(2) 0.024(2)
C19 0.043(3) 0.061(4) 0.045(3) 0.011(3) 0.002(2) 0.031(3)
C20 0.047(3) 0.038(3) 0.050(3) 0.014(3) 0.007(3) 0.031(2)
C21 0.030(2) 0.031(2) 0.036(3) 0.004(2) 0.009(2) 0.015(2)
C22 0.030(2) 0.032(2) 0.036(3) -0.009(2) -0.008(2) 0.011(2)
C23 0.045(3) 0.035(3) 0.053(3) 0.001(2) 0.005(3) 0.001(2)
C24 0.053(3) 0.048(3) 0.048(3) -0.015(3) -0.008(3) 0.020(3)
C25 0.033(2) 0.028(2) 0.043(3) 0.001(2) 0.004(2) 0.016(2)
C26 0.042(3) 0.043(3) 0.047(3) -0.005(2) 0.001(2) 0.020(2)
C27 0.045(3) 0.033(3) 0.065(4) -0.001(2) 0.014(3) 0.017(2)
C28A 0.037(3) 0.033(3) 0.037(3) 0.006(2) 0.003(2) 0.020(2)
C29A 0.042(5) 0.043(6) 0.079(11) 0.020(7) -0.003(6) 0.026(5)
C30A 0.033(6) 0.081(9) 0.152(19) 0.057(10) 0.009(8) 0.031(6)
C31A 0.049(9) 0.067(9) 0.160(18) 0.021(9) -0.036(9) 0.025(8)
C32A 0.073(5) 0.049(4) 0.090(5) 0.007(4) -0.009(4) 0.044(4)
C33A 0.040(5) 0.031(5) 0.030(6) -0.010(5) 0.006(4) 0.022(4)
C34 0.025(2) 0.024(2) 0.026(2) -0.0017(18) 0.0005(18) 0.0110(19)
C35 0.052(3) 0.033(3) 0.029(3) -0.003(2) 0.002(2) 0.012(2)
C36 0.063(3) 0.038(3) 0.024(3) 0.009(2) 0.000(2) 0.015(3)
C37 0.049(3) 0.024(2) 0.039(3) 0.007(2) -0.001(2) 0.012(2)
C38 0.043(3) 0.029(3) 0.044(3) -0.005(2) 0.007(2) 0.014(2)
C39 0.035(2) 0.026(2) 0.032(3) -0.0037(19) 0.006(2) 0.010(2)
C40 0.044(3) 0.021(2) 0.023(2) 0.0018(19) 0.008(2) 0.011(2)
C41 0.047(3) 0.032(3) 0.029(3) 0.004(2) 0.003(2) 0.011(2)
C42 0.067(4) 0.027(3) 0.029(3) -0.002(2) -0.009(3) 0.003(3)
C43 0.122(6) 0.025(3) 0.031(3) -0.003(2) 0.006(4) 0.020(3)
C44 0.105(5) 0.049(3) 0.027(3) -0.003(2) 0.021(3) 0.040(4)
C45 0.067(3) 0.035(3) 0.031(3) 0.001(2) 0.012(2) 0.024(3)
N1 0.034(2) 0.0221(18) 0.0158(19) -0.0028(14) -0.0018(15) 0.0146(16)
N2 0.0283(18) 0.0271(18) 0.0137(17) 0.0052(15) 0.0040(15) 0.0123(15)
O1 0.0337(17) 0.0378(17) 0.0221(16) 0.0042(13) -0.0028(13) 0.0127(14)
O2 0.0457(18) 0.0291(16) 0.0413(18) 0.0013(15) 0.0048(16) 0.0217(14)
P1 0.0300(6) 0.0248(6) 0.0219(6) 0.0000(5) 0.0030(5) 0.0139(5)
Cl1 0.0491(7) 0.0292(6) 0.0331(6) 0.0006(5) 0.0098(5) 0.0173(5)
Rh1 0.02729(18) 0.02367(17) 0.01869(14) 0.00147(14) 0.00257(14) 0.01345(15)
C28B 0.037(3) 0.033(3) 0.037(3) 0.006(2) 0.003(2) 0.020(2)
C29B 0.034(8) 0.043(10) 0.081(16) 0.040(11) 0.000(9) 0.002(7)
C30B 0.035(8) 0.107(16) 0.11(2) 0.058(16) 0.005(10) 0.026(9)
C31B 0.061(15) 0.12(2) 0.20(3) 0.10(2) 0.016(17) 0.055(16)
C32B 0.073(5) 0.049(4) 0.090(5) 0.007(4) -0.009(4) 0.044(4)
C33B 0.052(8) 0.026(7) 0.043(9) -0.009(6) 0.001(6) 0.030(6)
_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.362(5) . ?
C1 N2 1.371(5) . ?
C1 Rh1 2.031(4) . ?
C2 C3 1.347(6) . ?
C2 N1 1.375(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(6) . ?
C4 C9 1.398(6) . ?
C4 N1 1.447(5) . ?
C5 C6 1.392(6) . ?
C5 C10 1.499(6) . ?
C6 C7 1.381(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.532(6) . ?
C10 C12 1.504(7) . ?
C10 C11 1.546(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.501(6) . ?
C13 C14 1.554(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.386(6) . ?
C16 C17 1.397(6) . ?
C16 N2 1.447(5) . ?
C17 C18 1.381(6) . ?
C17 C22 1.522(6) . ?
C18 C19 1.369(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(6) . ?
C20 H20 0.9500 . ?
C21 C25 1.521(6) . ?
C22 C24 1.501(6) . ?
C22 C23 1.538(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.534(6) . ?
C25 C27 1.538(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C28A P1 1.794(9) . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34 C39 1.381(6) . ?
C34 C35 1.387(6) . ?
C34 P1 1.826(4) . ?
C35 C36 1.386(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.364(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C40 P1 1.846(2) . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
O1 O2 1.380(4) . ?
O1 Rh1 2.026(3) . ?
O2 Rh1 1.969(3) . ?
P1 C28B 1.883(15) . ?
P1 Rh1 2.3697(11) . ?
Cl1 Rh1 2.2797(11) . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B H33B 0.9500 . ?
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 C1 N2 103.9(3) . . ?
N1 C1 Rh1 127.8(3) . . ?
N2 C1 Rh1 127.7(3) . . ?
C3 C2 N1 107.4(4) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 106.6(4) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C9 123.5(4) . . ?
C5 C4 N1 118.4(4) . . ?
C9 C4 N1 118.0(4) . . ?
C6 C5 C4 116.3(4) . . ?
C6 C5 C10 120.6(4) . . ?
C4 C5 C10 123.1(4) . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 117.3(4) . . ?
C8 C9 C13 120.2(4) . . ?
C4 C9 C13 122.4(4) . . ?
C5 C10 C12 114.9(4) . . ?
C5 C10 C11 109.6(4) . . ?
C12 C10 C11 110.8(4) . . ?
C5 C10 H10 107.0 . . ?
C12 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C9 114.1(4) . . ?
C15 C13 C14 109.7(4) . . ?
C9 C13 C14 110.2(4) . . ?
C15 C13 H13 107.5 . . ?
C9 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.4(4) . . ?
C21 C16 N2 119.3(4) . . ?
C17 C16 N2 117.3(4) . . ?
C18 C17 C16 116.5(4) . . ?
C18 C17 C22 121.3(4) . . ?
C16 C17 C22 122.1(4) . . ?
C19 C18 C17 122.5(5) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 119.1(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 121.8(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 116.7(4) . . ?
C16 C21 C25 121.6(4) . . ?
C20 C21 C25 121.6(4) . . ?
C24 C22 C17 113.9(4) . . ?
C24 C22 C23 111.2(4) . . ?
C17 C22 C23 110.1(4) . . ?
C24 C22 H22 107.1 . . ?
C17 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.3(3) . . ?
C21 C25 C27 113.4(4) . . ?
C26 C25 C27 110.2(4) . . ?
C21 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A P1 121.9(7) . . ?
C33A C28A P1 118.1(7) . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C39 C34 C35 118.3(4) . . ?
C39 C34 P1 119.8(3) . . ?
C35 C34 P1 122.0(3) . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 120.6(4) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 P1 117.67(17) . . ?
C45 C40 P1 122.26(17) . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C1 N1 C2 111.1(3) . . ?
C1 N1 C4 124.9(3) . . ?
C2 N1 C4 123.7(3) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C16 123.7(3) . . ?
C3 N2 C16 125.0(3) . . ?
O2 O1 Rh1 67.57(16) . . ?
O1 O2 Rh1 72.04(17) . . ?
C28A P1 C34 103.7(5) . . ?
C28A P1 C40 103.0(3) . . ?
C34 P1 C40 104.46(16) . . ?
C28A P1 C28B 3.2(7) . . ?
C34 P1 C28B 105.0(6) . . ?
C40 P1 C28B 105.4(5) . . ?
C28A P1 Rh1 108.8(4) . . ?
C34 P1 Rh1 119.37(13) . . ?
C40 P1 Rh1 115.65(10) . . ?
C28B P1 Rh1 105.7(5) . . ?
O2 Rh1 O1 40.39(11) . . ?
O2 Rh1 C1 88.82(13) . . ?
O1 Rh1 C1 86.60(13) . . ?
O2 Rh1 Cl1 156.21(10) . . ?
O1 Rh1 Cl1 163.23(9) . . ?
C1 Rh1 Cl1 90.79(11) . . ?
O2 Rh1 P1 92.74(9) . . ?
O1 Rh1 P1 90.73(9) . . ?
C1 Rh1 P1 173.84(11) . . ?
Cl1 Rh1 P1 90.17(4) . . ?
C29B C28B C33B 120.0 . . ?
C29B C28B P1 121.1(10) . . ?
C33B C28B P1 118.1(10) . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C28B C33B H33B 120.0 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.4(5) . . . . ?
C9 C4 C5 C6 0.1(6) . . . . ?
N1 C4 C5 C6 178.7(4) . . . . ?
C9 C4 C5 C10 -177.2(4) . . . . ?
N1 C4 C5 C10 1.4(6) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C10 C5 C6 C7 176.2(4) . . . . ?
C5 C6 C7 C8 1.1(7) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C7 C8 C9 C4 -1.2(6) . . . . ?
C7 C8 C9 C13 -178.7(4) . . . . ?
C5 C4 C9 C8 1.1(6) . . . . ?
N1 C4 C9 C8 -177.5(3) . . . . ?
C5 C4 C9 C13 178.5(4) . . . . ?
N1 C4 C9 C13 -0.1(6) . . . . ?
C6 C5 C10 C12 47.6(6) . . . . ?
C4 C5 C10 C12 -135.2(4) . . . . ?
C6 C5 C10 C11 -78.0(5) . . . . ?
C4 C5 C10 C11 99.2(5) . . . . ?
C8 C9 C13 C15 -44.5(5) . . . . ?
C4 C9 C13 C15 138.2(4) . . . . ?
C8 C9 C13 C14 79.3(5) . . . . ?
C4 C9 C13 C14 -97.9(5) . . . . ?
C21 C16 C17 C18 2.2(6) . . . . ?
N2 C16 C17 C18 -179.4(4) . . . . ?
C21 C16 C17 C22 -176.2(4) . . . . ?
N2 C16 C17 C22 2.2(6) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
C22 C17 C18 C19 176.7(4) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C18 C19 C20 C21 1.3(7) . . . . ?
C17 C16 C21 C20 -0.9(6) . . . . ?
N2 C16 C21 C20 -179.3(4) . . . . ?
C17 C16 C21 C25 175.6(4) . . . . ?
N2 C16 C21 C25 -2.7(6) . . . . ?
C19 C20 C21 C16 -0.9(7) . . . . ?
C19 C20 C21 C25 -177.5(4) . . . . ?
C18 C17 C22 C24 34.2(6) . . . . ?
C16 C17 C22 C24 -147.5(4) . . . . ?
C18 C17 C22 C23 -91.4(5) . . . . ?
C16 C17 C22 C23 86.8(5) . . . . ?
C16 C21 C25 C26 -94.8(5) . . . . ?
C20 C21 C25 C26 81.6(5) . . . . ?
C16 C21 C25 C27 141.2(4) . . . . ?
C20 C21 C25 C27 -42.4(6) . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
P1 C28A C29A C30A -177.4(8) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
P1 C28A C33A C32A 177.5(8) . . . . ?
C39 C34 C35 C36 -0.9(7) . . . . ?
P1 C34 C35 C36 178.5(4) . . . . ?
C34 C35 C36 C37 -0.3(7) . . . . ?
C35 C36 C37 C38 2.0(7) . . . . ?
C36 C37 C38 C39 -2.4(7) . . . . ?
C37 C38 C39 C34 1.1(7) . . . . ?
C35 C34 C39 C38 0.6(7) . . . . ?
P1 C34 C39 C38 -178.9(3) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
P1 C40 C41 C42 177.0(2) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
P1 C40 C45 C44 -176.8(2) . . . . ?
N2 C1 N1 C2 -1.5(4) . . . . ?
Rh1 C1 N1 C2 170.8(3) . . . . ?
N2 C1 N1 C4 172.4(3) . . . . ?
Rh1 C1 N1 C4 -15.4(5) . . . . ?
C3 C2 N1 C1 1.2(5) . . . . ?
C3 C2 N1 C4 -172.7(4) . . . . ?
C5 C4 N1 C1 86.8(5) . . . . ?
C9 C4 N1 C1 -94.5(5) . . . . ?
C5 C4 N1 C2 -100.0(5) . . . . ?
C9 C4 N1 C2 78.6(5) . . . . ?
N1 C1 N2 C3 1.2(4) . . . . ?
Rh1 C1 N2 C3 -171.0(3) . . . . ?
N1 C1 N2 C16 -171.7(3) . . . . ?
Rh1 C1 N2 C16 16.0(5) . . . . ?
C2 C3 N2 C1 -0.5(4) . . . . ?
C2 C3 N2 C16 172.3(4) . . . . ?
C21 C16 N2 C1 -105.4(4) . . . . ?
C17 C16 N2 C1 76.2(5) . . . . ?
C21 C16 N2 C3 82.7(5) . . . . ?
C17 C16 N2 C3 -95.7(5) . . . . ?
C29A C28A P1 C34 -21.4(9) . . . . ?
C33A C28A P1 C34 161.1(6) . . . . ?
C29A C28A P1 C40 87.3(9) . . . . ?
C33A C28A P1 C40 -90.2(6) . . . . ?
C29A C28A P1 C28B -135(17) . . . . ?
C33A C28A P1 C28B 47(16) . . . . ?
C29A C28A P1 Rh1 -149.5(8) . . . . ?
C33A C28A P1 Rh1 33.1(6) . . . . ?
C39 C34 P1 C28A -82.3(5) . . . . ?
C35 C34 P1 C28A 98.3(5) . . . . ?
C39 C34 P1 C40 170.1(3) . . . . ?
C35 C34 P1 C40 -9.3(4) . . . . ?
C39 C34 P1 C28B -79.3(6) . . . . ?
C35 C34 P1 C28B 101.3(6) . . . . ?
C39 C34 P1 Rh1 38.9(4) . . . . ?
C35 C34 P1 Rh1 -140.5(3) . . . . ?
C41 C40 P1 C28A 164.5(5) . . . . ?
C45 C40 P1 C28A -18.5(5) . . . . ?
C41 C40 P1 C34 -87.3(2) . . . . ?
C45 C40 P1 C34 89.6(2) . . . . ?
C41 C40 P1 C28B 162.3(6) . . . . ?
C45 C40 P1 C28B -20.8(6) . . . . ?
C41 C40 P1 Rh1 45.95(18) . . . . ?
C45 C40 P1 Rh1 -137.14(14) . . . . ?
O1 O2 Rh1 C1 86.13(19) . . . . ?
O1 O2 Rh1 Cl1 175.43(17) . . . . ?
O1 O2 Rh1 P1 -87.90(17) . . . . ?
O2 O1 Rh1 C1 -92.2(2) . . . . ?
O2 O1 Rh1 Cl1 -173.6(2) . . . . ?
O2 O1 Rh1 P1 93.37(17) . . . . ?
N1 C1 Rh1 O2 -128.9(3) . . . . ?
N2 C1 Rh1 O2 41.6(3) . . . . ?
N1 C1 Rh1 O1 -88.5(3) . . . . ?
N2 C1 Rh1 O1 82.0(3) . . . . ?
N1 C1 Rh1 Cl1 74.9(3) . . . . ?
N2 C1 Rh1 Cl1 -114.6(3) . . . . ?
N1 C1 Rh1 P1 -24.1(12) . . . . ?
N2 C1 Rh1 P1 146.4(8) . . . . ?
C28A P1 Rh1 O2 115.1(4) . . . . ?
C34 P1 Rh1 O2 -3.54(18) . . . . ?
C40 P1 Rh1 O2 -129.56(14) . . . . ?
C28B P1 Rh1 O2 114.3(6) . . . . ?
C28A P1 Rh1 O1 74.7(4) . . . . ?
C34 P1 Rh1 O1 -43.90(17) . . . . ?
C40 P1 Rh1 O1 -169.92(14) . . . . ?
C28B P1 Rh1 O1 73.9(6) . . . . ?
C28A P1 Rh1 C1 10.5(11) . . . . ?
C34 P1 Rh1 C1 -108.1(10) . . . . ?
C40 P1 Rh1 C1 125.9(10) . . . . ?
C28B P1 Rh1 C1 9.7(12) . . . . ?
C28A P1 Rh1 Cl1 -88.5(4) . . . . ?
C34 P1 Rh1 Cl1 152.84(16) . . . . ?
C40 P1 Rh1 Cl1 26.82(12) . . . . ?
C28B P1 Rh1 Cl1 -89.3(5) . . . . ?
C28A P1 C28B C29B 80(17) . . . . ?
C34 P1 C28B C29B 12.8(13) . . . . ?
C40 P1 C28B C29B 122.8(12) . . . . ?
Rh1 P1 C28B C29B -114.3(13) . . . . ?
C28A P1 C28B C33B -110(17) . . . . ?
C34 P1 C28B C33B -177.3(9) . . . . ?
C40 P1 C28B C33B -67.3(10) . . . . ?
Rh1 P1 C28B C33B 55.6(11) . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
P1 C28B C29B C30B 169.8(11) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
P1 C28B C33B C32B -170.1(11) . . . . ?
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.059
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.009 1091 149 ' '
_platon_squeeze_details          
;
;


data_bj469_0m
_database_code_depnum_ccdc_archive 'CCDC 888672'
#TrackingRef '- complex 4 (bj469_0mz).cif'
_audit_update_record             
;
2012-06-21 # Formatted by publCIF
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H72 Cl N4 O2 Rh'
_chemical_formula_weight         947.52
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   12.6052(11)
_cell_length_b                   21.171(2)
_cell_length_c                   19.8672(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.098(5)
_cell_angle_gamma                90.00
_cell_volume                     5280.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.93
_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60353
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         28.03
_reflns_number_total             12543
_reflns_number_gt                8332
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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^)+(0.0418P)^2^+1.7543P] 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         12543
_refine_ls_number_parameters     601
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.21622(18) 0.43557(12) 0.74525(11) 0.0203(5) Uani 1 1 d . A .
C2 C 0.1448(2) 0.33822(12) 0.76249(13) 0.0277(6) Uani 1 1 d . A .
H2 H 0.0982 0.3067 0.7768 0.033 Uiso 1 1 calc R . .
C3 C 0.2310(2) 0.32900(13) 0.72923(13) 0.0301(6) Uani 1 1 d . A .
H3 H 0.2578 0.2896 0.7154 0.036 Uiso 1 1 calc R . .
C4 C 0.04909(18) 0.42742(11) 0.80712(12) 0.0209(5) Uani 1 1 d . A .
C5 C -0.04504(19) 0.44354(13) 0.76825(13) 0.0250(6) Uani 1 1 d . . .
C6 C -0.1337(2) 0.45607(13) 0.80361(14) 0.0322(7) Uani 1 1 d . . .
H6 H -0.1992 0.4673 0.7792 0.039 Uiso 1 1 calc R . .
C7 C -0.1281(2) 0.45257(14) 0.87287(14) 0.0344(7) Uani 1 1 d . . .
H7 H -0.1903 0.4598 0.8955 0.041 Uiso 1 1 calc R . .
C8 C -0.0325(2) 0.43854(13) 0.91014(13) 0.0306(6) Uani 1 1 d . . .
H8 H -0.0294 0.4375 0.9581 0.037 Uiso 1 1 calc R . .
C9 C 0.0585(2) 0.42596(12) 0.87788(13) 0.0255(6) Uani 1 1 d . . .
C10 C -0.0523(2) 0.44625(13) 0.69156(13) 0.0297(6) Uani 1 1 d . . .
H10 H 0.0220 0.4443 0.6777 0.036 Uiso 1 1 calc R . .
C11 C -0.1015(3) 0.50684(19) 0.66396(17) 0.0707(12) Uani 1 1 d . . .
H11A H -0.1765 0.5084 0.6731 0.106 Uiso 1 1 calc R . .
H11B H -0.0962 0.5087 0.6151 0.106 Uiso 1 1 calc R . .
H11C H -0.0636 0.5429 0.6857 0.106 Uiso 1 1 calc R . .
C12 C -0.1118(3) 0.38883(19) 0.66169(18) 0.0737(12) Uani 1 1 d . . .
H12A H -0.1847 0.3889 0.6753 0.111 Uiso 1 1 calc R . .
H12B H -0.0752 0.3503 0.6783 0.111 Uiso 1 1 calc R . .
H12C H -0.1139 0.3903 0.6123 0.111 Uiso 1 1 calc R . .
C13 C 0.1639(2) 0.41068(13) 0.91839(13) 0.0311(6) Uani 1 1 d . . .
H13 H 0.2218 0.4143 0.8873 0.037 Uiso 1 1 calc R . .
C14 C 0.1883(2) 0.45795(14) 0.97668(13) 0.0390(7) Uani 1 1 d . . .
H14A H 0.1799 0.5012 0.9593 0.059 Uiso 1 1 calc R . .
H14B H 0.2615 0.4518 0.9965 0.059 Uiso 1 1 calc R . .
H14C H 0.1388 0.4510 1.0113 0.059 Uiso 1 1 calc R . .
C15 C 0.1652(3) 0.34290(15) 0.94618(16) 0.0501(9) Uani 1 1 d . . .
H15A H 0.1093 0.3382 0.9771 0.075 Uiso 1 1 calc R . .
H15B H 0.2347 0.3342 0.9705 0.075 Uiso 1 1 calc R . .
H15C H 0.1525 0.3130 0.9087 0.075 Uiso 1 1 calc R . .
C16 C 0.37204(19) 0.39402(12) 0.68604(13) 0.0251(6) Uani 1 1 d . A .
C17 C 0.4674(2) 0.39827(12) 0.72789(13) 0.0264(6) Uani 1 1 d . . .
C18 C 0.5614(2) 0.39686(14) 0.69556(15) 0.0363(7) Uani 1 1 d . . .
H18 H 0.6280 0.4000 0.7218 0.044 Uiso 1 1 calc R . .
C19 C 0.5593(2) 0.39098(16) 0.62610(15) 0.0433(8) Uani 1 1 d . . .
H19 H 0.6243 0.3899 0.6054 0.052 Uiso 1 1 calc R . .
C20 C 0.4644(2) 0.38673(15) 0.58662(15) 0.0417(8) Uani 1 1 d . . .
H20 H 0.4648 0.3830 0.5390 0.050 Uiso 1 1 calc R . .
C21 C 0.3670(2) 0.38789(14) 0.61568(13) 0.0323(6) Uani 1 1 d . . .
C22 C 0.4697(2) 0.40168(13) 0.80445(13) 0.0285(6) Uani 1 1 d . . .
H22 H 0.3986 0.4178 0.8154 0.034 Uiso 1 1 calc R . .
C23 C 0.5527(3) 0.44688(17) 0.83608(16) 0.0517(9) Uani 1 1 d . . .
H23A H 0.6240 0.4303 0.8305 0.078 Uiso 1 1 calc R . .
H23B H 0.5437 0.4515 0.8843 0.078 Uiso 1 1 calc R . .
H23C H 0.5441 0.4882 0.8139 0.078 Uiso 1 1 calc R . .
C24 C 0.4831(3) 0.33568(16) 0.83504(16) 0.0619(10) Uani 1 1 d . . .
H24A H 0.5540 0.3194 0.8279 0.093 Uiso 1 1 calc R . .
H24B H 0.4287 0.3075 0.8133 0.093 Uiso 1 1 calc R . .
H24C H 0.4751 0.3378 0.8836 0.093 Uiso 1 1 calc R . .
C25 C 0.2630(2) 0.38017(16) 0.57187(14) 0.0420(8) Uani 1 1 d . . .
H25 H 0.2038 0.3921 0.5997 0.050 Uiso 1 1 calc R . .
C26 C 0.2555(3) 0.42302(19) 0.50912(15) 0.0619(11) Uani 1 1 d . . .
H26A H 0.2691 0.4669 0.5231 0.093 Uiso 1 1 calc R . .
H26B H 0.1840 0.4197 0.4855 0.093 Uiso 1 1 calc R . .
H26C H 0.3085 0.4098 0.4788 0.093 Uiso 1 1 calc R . .
C27 C 0.2465(3) 0.31092(18) 0.55059(17) 0.0609(10) Uani 1 1 d . . .
H27A H 0.2995 0.2991 0.5196 0.091 Uiso 1 1 calc R . .
H27B H 0.1748 0.3056 0.5278 0.091 Uiso 1 1 calc R . .
H27C H 0.2546 0.2838 0.5907 0.091 Uiso 1 1 calc R . .
C28 C 0.27050(18) 0.62850(12) 0.74973(11) 0.0199(5) Uani 1 1 d . A .
C29 C 0.2501(2) 0.73545(12) 0.75428(13) 0.0286(6) Uani 1 1 d . A .
H29 H 0.2175 0.7759 0.7516 0.034 Uiso 1 1 calc R . .
C30 C 0.3524(2) 0.72270(13) 0.77216(13) 0.0286(6) Uani 1 1 d . A .
H30 H 0.4069 0.7526 0.7844 0.034 Uiso 1 1 calc R . .
C31 C 0.08816(19) 0.67416(12) 0.71918(12) 0.0243(6) Uani 1 1 d . A .
C32 C 0.0547(2) 0.68404(13) 0.65099(13) 0.0310(6) Uani 1 1 d . . .
C33 C -0.0548(2) 0.68589(14) 0.63324(15) 0.0408(7) Uani 1 1 d . . .
H33 H -0.0806 0.6917 0.5873 0.049 Uiso 1 1 calc R . .
C34 C -0.1263(2) 0.67933(14) 0.68171(16) 0.0415(8) Uani 1 1 d . . .
H34 H -0.2006 0.6810 0.6687 0.050 Uiso 1 1 calc R . .
C35 C -0.0911(2) 0.67038(13) 0.74830(16) 0.0362(7) Uani 1 1 d . . .
H35 H -0.1417 0.6662 0.7808 0.043 Uiso 1 1 calc R . .
C36 C 0.0171(2) 0.66722(12) 0.76939(13) 0.0265(6) Uani 1 1 d . . .
C37 C 0.1333(3) 0.69570(16) 0.59835(14) 0.0434(8) Uani 1 1 d . . .
H37 H 0.2038 0.6782 0.6164 0.052 Uiso 1 1 calc R . .
C38 C 0.1475(3) 0.76656(17) 0.58690(17) 0.0591(10) Uani 1 1 d . . .
H38A H 0.0797 0.7848 0.5682 0.089 Uiso 1 1 calc R . .
H38B H 0.2017 0.7732 0.5552 0.089 Uiso 1 1 calc R . .
H38C H 0.1701 0.7871 0.6300 0.089 Uiso 1 1 calc R . .
C39 C 0.1008(3) 0.66259(19) 0.53096(15) 0.0668(11) Uani 1 1 d . . .
H39A H 0.0856 0.6180 0.5393 0.100 Uiso 1 1 calc R . .
H39B H 0.1590 0.6657 0.5015 0.100 Uiso 1 1 calc R . .
H39C H 0.0369 0.6829 0.5090 0.100 Uiso 1 1 calc R . .
C40 C 0.0553(2) 0.65813(14) 0.84337(13) 0.0327(6) Uani 1 1 d . . .
H40 H 0.1335 0.6493 0.8459 0.039 Uiso 1 1 calc R . .
C41 C 0.0402(4) 0.71776(19) 0.88402(18) 0.0957(17) Uani 1 1 d . . .
H41A H 0.0817 0.7522 0.8664 0.143 Uiso 1 1 calc R . .
H41B H 0.0646 0.7102 0.9316 0.143 Uiso 1 1 calc R . .
H41C H -0.0354 0.7293 0.8803 0.143 Uiso 1 1 calc R . .
C42 C 0.0027(3) 0.60224(17) 0.87436(16) 0.0518(9) Uani 1 1 d . . .
H42A H -0.0735 0.6107 0.8757 0.078 Uiso 1 1 calc R . .
H42B H 0.0353 0.5954 0.9204 0.078 Uiso 1 1 calc R . .
H42C H 0.0123 0.5644 0.8471 0.078 Uiso 1 1 calc R . .
C43 C 0.4689(2) 0.62984(13) 0.78357(15) 0.0318(6) Uani 1 1 d . A .
C44 C 0.5119(2) 0.62825(15) 0.85082(17) 0.0423(8) Uani 1 1 d . . .
C45 C 0.6184(3) 0.60992(16) 0.8624(2) 0.0612(11) Uani 1 1 d . . .
H45 H 0.6511 0.6090 0.9073 0.073 Uiso 1 1 calc R . .
C46 C 0.6769(3) 0.59323(18) 0.8099(3) 0.0725(14) Uani 1 1 d . . .
H46 H 0.7494 0.5813 0.8189 0.087 Uiso 1 1 calc R . .
C47 C 0.6310(3) 0.59373(17) 0.7443(2) 0.0658(12) Uani 1 1 d . . .
H47 H 0.6723 0.5811 0.7088 0.079 Uiso 1 1 calc R . .
C48 C 0.5250(2) 0.61235(15) 0.72856(17) 0.0434(8) Uani 1 1 d . . .
C49 C 0.4480(3) 0.64452(16) 0.90962(16) 0.0500(9) Uani 1 1 d . . .
H49 H 0.3718 0.6493 0.8915 0.060 Uiso 1 1 calc R . .
C50 C 0.4841(4) 0.7076(2) 0.9425(2) 0.0887(15) Uani 1 1 d . . .
H50A H 0.5585 0.7041 0.9611 0.133 Uiso 1 1 calc R . .
H50B H 0.4392 0.7176 0.9789 0.133 Uiso 1 1 calc R . .
H50C H 0.4776 0.7411 0.9084 0.133 Uiso 1 1 calc R . .
C51 C 0.4535(3) 0.59162(19) 0.96363(18) 0.0728(12) Uani 1 1 d . . .
H51A H 0.4335 0.5512 0.9420 0.109 Uiso 1 1 calc R . .
H51B H 0.4042 0.6014 0.9977 0.109 Uiso 1 1 calc R . .
H51C H 0.5262 0.5888 0.9854 0.109 Uiso 1 1 calc R . .
C52 C 0.4759(3) 0.61437(17) 0.65626(17) 0.0543(10) Uani 1 1 d . . .
H52 H 0.3977 0.6216 0.6576 0.065 Uiso 1 1 calc R . .
C53 C 0.5203(5) 0.66969(18) 0.6174(2) 0.1039(19) Uani 1 1 d . . .
H53A H 0.5033 0.7096 0.6391 0.156 Uiso 1 1 calc R . .
H53B H 0.4881 0.6694 0.5707 0.156 Uiso 1 1 calc R . .
H53C H 0.5977 0.6654 0.6177 0.156 Uiso 1 1 calc R . .
C54 C 0.4896(3) 0.55364(18) 0.6175(2) 0.0735(12) Uani 1 1 d . . .
H54A H 0.4730 0.5175 0.6455 0.110 Uiso 1 1 calc R . .
H54B H 0.5633 0.5503 0.6058 0.110 Uiso 1 1 calc R . .
H54C H 0.4413 0.5539 0.5760 0.110 Uiso 1 1 calc R . .
Rh1 Rh 0.242327(14) 0.531907(9) 0.745935(9) 0.01907(6) Uani 1 1 d D . .
N1 N 0.13656(15) 0.40288(10) 0.77201(10) 0.0205(4) Uani 1 1 d . . .
N2 N 0.27392(15) 0.38850(10) 0.71864(10) 0.0228(5) Uani 1 1 d . . .
N3 N 0.20062(15) 0.67731(10) 0.74020(9) 0.0206(4) Uani 1 1 d . . .
N4 N 0.36401(15) 0.65786(10) 0.76953(10) 0.0230(5) Uani 1 1 d . . .
Cl1 Cl 0.19462(13) 0.53495(6) 0.63173(5) 0.0422(5) Uani 0.886(5) 1 d PD A 1
O1 O 0.3265(2) 0.52366(15) 0.83566(18) 0.0410(8) Uani 0.886(5) 1 d PD A 1
O2 O 0.2210(3) 0.53620(11) 0.84364(12) 0.0394(7) Uani 0.886(5) 1 d PD A 1
Cl1B Cl 0.2907(7) 0.5309(4) 0.8610(3) 0.031(3) Uani 0.114(5) 1 d PD A 2
O1B O 0.1471(13) 0.5402(11) 0.6531(17) 0.047(7) Uani 0.114(5) 1 d PD A 2
O2B O 0.2530(15) 0.5284(11) 0.6463(13) 0.039(6) Uani 0.114(5) 1 d PD 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
C1 0.0193(12) 0.0222(14) 0.0188(12) -0.0001(10) -0.0007(10) 0.0013(10)
C2 0.0311(14) 0.0154(14) 0.0374(15) 0.0011(11) 0.0068(12) -0.0014(11)
C3 0.0343(15) 0.0176(15) 0.0386(16) -0.0036(11) 0.0050(12) 0.0033(12)
C4 0.0221(12) 0.0152(14) 0.0263(13) -0.0017(10) 0.0067(10) -0.0012(10)
C5 0.0239(13) 0.0216(14) 0.0290(14) -0.0030(11) 0.0006(11) -0.0007(11)
C6 0.0217(13) 0.0338(19) 0.0406(16) -0.0063(12) -0.0003(11) 0.0010(11)
C7 0.0267(14) 0.0387(19) 0.0396(16) -0.0062(13) 0.0131(12) -0.0019(12)
C8 0.0352(15) 0.0320(17) 0.0258(14) -0.0011(12) 0.0094(12) -0.0026(12)
C9 0.0289(14) 0.0205(15) 0.0273(14) 0.0001(11) 0.0038(11) -0.0018(11)
C10 0.0273(14) 0.0339(17) 0.0273(14) -0.0035(12) -0.0008(11) 0.0040(12)
C11 0.115(3) 0.056(3) 0.040(2) 0.0107(18) 0.001(2) 0.038(2)
C12 0.107(3) 0.070(3) 0.043(2) -0.027(2) 0.004(2) -0.032(2)
C13 0.0328(15) 0.0330(17) 0.0271(14) 0.0033(12) 0.0001(11) 0.0061(12)
C14 0.0425(16) 0.044(2) 0.0290(15) -0.0017(13) -0.0046(12) 0.0018(14)
C15 0.062(2) 0.037(2) 0.048(2) 0.0084(15) -0.0087(16) 0.0072(16)
C16 0.0250(13) 0.0209(15) 0.0305(14) -0.0012(11) 0.0095(11) 0.0044(11)
C17 0.0297(14) 0.0197(15) 0.0302(14) -0.0001(11) 0.0052(11) 0.0023(11)
C18 0.0276(14) 0.0386(19) 0.0433(17) -0.0042(14) 0.0066(12) 0.0023(13)
C19 0.0353(16) 0.052(2) 0.0457(18) -0.0058(15) 0.0217(14) 0.0021(15)
C20 0.0451(18) 0.051(2) 0.0309(16) -0.0071(14) 0.0164(14) 0.0047(15)
C21 0.0355(15) 0.0339(18) 0.0280(14) -0.0032(12) 0.0053(12) 0.0043(13)
C22 0.0275(14) 0.0265(16) 0.0311(14) 0.0010(12) 0.0006(11) 0.0036(12)
C23 0.056(2) 0.059(2) 0.0389(18) -0.0056(16) -0.0018(16) -0.0173(17)
C24 0.108(3) 0.037(2) 0.0391(19) 0.0079(16) -0.0050(19) -0.001(2)
C25 0.0427(17) 0.056(2) 0.0274(15) -0.0050(14) 0.0008(13) 0.0081(15)
C26 0.071(2) 0.084(3) 0.0308(18) 0.0019(18) 0.0037(16) 0.020(2)
C27 0.062(2) 0.069(3) 0.049(2) -0.0165(19) -0.0154(17) -0.005(2)
C28 0.0232(13) 0.0206(13) 0.0163(11) 0.0033(10) 0.0043(10) 0.0016(10)
C29 0.0355(15) 0.0163(13) 0.0339(15) 0.0008(12) 0.0024(11) 0.0007(12)
C30 0.0318(15) 0.0189(15) 0.0355(15) -0.0001(11) 0.0043(12) -0.0054(11)
C31 0.0266(13) 0.0183(15) 0.0270(14) -0.0010(11) -0.0021(10) 0.0044(11)
C32 0.0401(16) 0.0251(16) 0.0266(14) 0.0008(11) -0.0031(12) 0.0058(12)
C33 0.0460(18) 0.0349(19) 0.0382(17) 0.0008(14) -0.0151(14) 0.0054(14)
C34 0.0309(15) 0.0273(18) 0.064(2) 0.0025(15) -0.0113(15) 0.0027(13)
C35 0.0305(15) 0.0229(17) 0.056(2) 0.0028(14) 0.0089(13) 0.0012(12)
C36 0.0308(14) 0.0151(14) 0.0337(15) -0.0018(11) 0.0039(11) 0.0000(11)
C37 0.056(2) 0.050(2) 0.0229(15) 0.0062(14) -0.0018(13) 0.0131(16)
C38 0.073(2) 0.063(3) 0.042(2) 0.0162(17) 0.0099(17) -0.007(2)
C39 0.100(3) 0.074(3) 0.0247(17) -0.0004(17) -0.0002(18) 0.022(2)
C40 0.0390(16) 0.0289(17) 0.0316(15) 0.0002(12) 0.0106(12) -0.0031(13)
C41 0.204(6) 0.044(3) 0.037(2) -0.0086(18) 0.004(3) -0.002(3)
C42 0.063(2) 0.049(2) 0.0445(19) 0.0131(16) 0.0087(16) -0.0099(18)
C43 0.0221(13) 0.0229(16) 0.0505(18) 0.0085(13) 0.0033(12) -0.0033(11)
C44 0.0316(16) 0.0311(18) 0.061(2) 0.0083(15) -0.0158(14) -0.0090(13)
C45 0.0382(19) 0.039(2) 0.101(3) 0.019(2) -0.028(2) -0.0084(16)
C46 0.0245(18) 0.042(2) 0.150(4) 0.031(3) 0.002(2) -0.0010(16)
C47 0.039(2) 0.043(2) 0.121(4) 0.026(2) 0.039(2) 0.0078(17)
C48 0.0326(16) 0.0319(19) 0.069(2) 0.0158(16) 0.0217(15) 0.0034(13)
C49 0.060(2) 0.044(2) 0.0426(19) -0.0007(15) -0.0193(16) -0.0032(16)
C50 0.132(4) 0.056(3) 0.072(3) -0.015(2) -0.029(3) -0.008(3)
C51 0.101(3) 0.069(3) 0.044(2) 0.0120(19) -0.017(2) -0.005(2)
C52 0.062(2) 0.048(2) 0.058(2) 0.0102(17) 0.0389(18) 0.0135(17)
C53 0.225(6) 0.028(2) 0.065(3) 0.002(2) 0.047(3) -0.006(3)
C54 0.093(3) 0.039(2) 0.093(3) 0.004(2) 0.040(3) -0.007(2)
Rh1 0.02113(10) 0.01648(10) 0.01999(10) 0.00061(9) 0.00396(7) 0.00075(9)
N1 0.0216(10) 0.0159(11) 0.0238(11) -0.0013(9) 0.0021(8) 0.0005(9)
N2 0.0238(11) 0.0186(12) 0.0263(11) 0.0001(9) 0.0043(9) 0.0006(9)
N3 0.0238(10) 0.0157(12) 0.0222(11) 0.0011(8) 0.0022(8) 0.0007(9)
N4 0.0210(10) 0.0189(12) 0.0291(12) 0.0029(9) 0.0027(9) -0.0008(9)
Cl1 0.0714(14) 0.0302(6) 0.0234(5) 0.0021(4) -0.0043(6) 0.0009(8)
O1 0.0390(17) 0.0390(18) 0.0433(19) -0.0004(15) -0.0056(13) 0.0053(13)
O2 0.0511(19) 0.0380(16) 0.0307(13) -0.0011(11) 0.0134(13) 0.0018(13)
Cl1B 0.035(6) 0.018(4) 0.037(4) 0.000(3) -0.008(3) -0.003(4)
O1B 0.020(11) 0.031(13) 0.09(2) -0.015(13) 0.003(10) 0.010(9)
O2B 0.039(12) 0.045(14) 0.035(13) 0.001(10) 0.014(10) 0.033(12)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.366(3) . ?
C1 N2 1.368(3) . ?
C1 Rh1 2.066(3) . ?
C2 C3 1.335(3) . ?
C2 N1 1.387(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C4 C9 1.401(3) . ?
C4 N1 1.452(3) . ?
C5 C6 1.397(3) . ?
C5 C10 1.519(3) . ?
C6 C7 1.373(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.525(4) . ?
C10 C11 1.507(4) . ?
C10 C12 1.521(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.537(4) . ?
C13 C14 1.541(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.400(3) . ?
C16 C17 1.402(4) . ?
C16 N2 1.451(3) . ?
C17 C18 1.398(4) . ?
C17 C22 1.521(3) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.517(4) . ?
C22 C23 1.512(4) . ?
C22 C24 1.527(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.535(5) . ?
C25 C26 1.538(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.359(3) . ?
C28 N3 1.360(3) . ?
C28 Rh1 2.076(3) . ?
C29 C30 1.334(4) . ?
C29 N3 1.397(3) . ?
C29 H29 0.9500 . ?
C30 N4 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(3) . ?
C31 C36 1.406(3) . ?
C31 N3 1.443(3) . ?
C32 C33 1.395(4) . ?
C32 C37 1.523(4) . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(4) . ?
C35 H35 0.9500 . ?
C36 C40 1.518(4) . ?
C37 C38 1.530(5) . ?
C37 C39 1.534(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.514(4) . ?
C40 C41 1.520(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.397(4) . ?
C43 C48 1.403(4) . ?
C43 N4 1.454(3) . ?
C44 C45 1.397(4) . ?
C44 C49 1.516(5) . ?
C45 C46 1.376(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(4) . ?
C47 H47 0.9500 . ?
C48 C52 1.514(5) . ?
C49 C50 1.537(5) . ?
C49 C51 1.548(5) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.517(5) . ?
C52 C53 1.535(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Rh1 O2 1.985(2) . ?
Rh1 O2B 2.00(2) . ?
Rh1 O1 2.000(3) . ?
Rh1 O1B 2.12(3) . ?
Rh1 Cl1 2.2960(10) . ?
Rh1 Cl1B 2.314(7) . ?
O1 O2 1.379(4) . ?
O1B O2B 1.376(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
N1 C1 N2 102.5(2) . . ?
N1 C1 Rh1 128.33(17) . . ?
N2 C1 Rh1 129.21(17) . . ?
C3 C2 N1 106.6(2) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 106.7(2) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C9 123.5(2) . . ?
C5 C4 N1 117.7(2) . . ?
C9 C4 N1 118.3(2) . . ?
C6 C5 C4 116.5(2) . . ?
C6 C5 C10 121.2(2) . . ?
C4 C5 C10 122.4(2) . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.7(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 117.3(2) . . ?
C8 C9 C13 120.9(2) . . ?
C4 C9 C13 121.8(2) . . ?
C11 C10 C5 112.5(2) . . ?
C11 C10 C12 111.5(3) . . ?
C5 C10 C12 110.2(2) . . ?
C11 C10 H10 107.5 . . ?
C5 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 111.6(2) . . ?
C9 C13 C14 111.4(2) . . ?
C15 C13 C14 110.0(2) . . ?
C9 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.0(2) . . ?
C21 C16 N2 118.3(2) . . ?
C17 C16 N2 117.4(2) . . ?
C18 C17 C16 116.3(2) . . ?
C18 C17 C22 121.2(2) . . ?
C16 C17 C22 122.4(2) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 116.7(3) . . ?
C16 C21 C25 122.9(2) . . ?
C20 C21 C25 120.4(2) . . ?
C23 C22 C17 113.4(2) . . ?
C23 C22 C24 111.5(3) . . ?
C17 C22 C24 110.3(2) . . ?
C23 C22 H22 107.1 . . ?
C17 C22 H22 107.1 . . ?
C24 C22 H22 107.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 110.5(3) . . ?
C21 C25 C26 112.9(3) . . ?
C27 C25 C26 110.1(3) . . ?
C21 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 103.1(2) . . ?
N4 C28 Rh1 127.02(17) . . ?
N3 C28 Rh1 129.55(17) . . ?
C30 C29 N3 106.2(2) . . ?
C30 C29 H29 126.9 . . ?
N3 C29 H29 126.9 . . ?
C29 C30 N4 107.1(2) . . ?
C29 C30 H30 126.4 . . ?
N4 C30 H30 126.4 . . ?
C32 C31 C36 123.1(2) . . ?
C32 C31 N3 118.5(2) . . ?
C36 C31 N3 118.1(2) . . ?
C33 C32 C31 117.1(3) . . ?
C33 C32 C37 120.7(2) . . ?
C31 C32 C37 122.1(2) . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 116.8(2) . . ?
C35 C36 C40 121.0(2) . . ?
C31 C36 C40 122.2(2) . . ?
C32 C37 C38 110.6(3) . . ?
C32 C37 C39 112.7(3) . . ?
C38 C37 C39 110.1(3) . . ?
C32 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C39 C37 H37 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C36 112.4(2) . . ?
C42 C40 C41 110.7(3) . . ?
C36 C40 C41 111.4(3) . . ?
C42 C40 H40 107.4 . . ?
C36 C40 H40 107.4 . . ?
C41 C40 H40 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 124.0(3) . . ?
C44 C43 N4 117.5(3) . . ?
C48 C43 N4 118.1(3) . . ?
C43 C44 C45 116.7(3) . . ?
C43 C44 C49 123.0(3) . . ?
C45 C44 C49 120.3(3) . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 120.5(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 121.6(4) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C43 115.9(3) . . ?
C47 C48 C52 121.4(3) . . ?
C43 C48 C52 122.7(3) . . ?
C44 C49 C50 111.5(3) . . ?
C44 C49 C51 112.1(3) . . ?
C50 C49 C51 109.9(3) . . ?
C44 C49 H49 107.7 . . ?
C50 C49 H49 107.7 . . ?
C51 C49 H49 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C54 113.8(3) . . ?
C48 C52 C53 111.2(3) . . ?
C54 C52 C53 109.2(3) . . ?
C48 C52 H52 107.5 . . ?
C54 C52 H52 107.5 . . ?
C53 C52 H52 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O2 Rh1 O2B 176.1(6) . . ?
O2 Rh1 O1 40.49(14) . . ?
O2B Rh1 O1 143.4(5) . . ?
O2 Rh1 C1 90.93(9) . . ?
O2B Rh1 C1 88.9(7) . . ?
O1 Rh1 C1 89.50(11) . . ?
O2 Rh1 C28 87.53(9) . . ?
O2B Rh1 C28 92.7(7) . . ?
O1 Rh1 C28 88.74(11) . . ?
C1 Rh1 C28 178.22(9) . . ?
O2 Rh1 O1B 137.1(6) . . ?
O2B Rh1 O1B 39.0(5) . . ?
O1 Rh1 O1B 177.5(6) . . ?
C1 Rh1 O1B 89.9(7) . . ?
C28 Rh1 O1B 91.8(7) . . ?
O2 Rh1 Cl1 156.74(11) . . ?
O2B Rh1 Cl1 19.3(5) . . ?
O1 Rh1 Cl1 162.77(10) . . ?
C1 Rh1 Cl1 89.64(7) . . ?
C28 Rh1 Cl1 92.13(7) . . ?
O1B Rh1 Cl1 19.6(6) . . ?
O2 Rh1 Cl1B 23.2(2) . . ?
O2B Rh1 Cl1B 160.7(6) . . ?
O1 Rh1 Cl1B 17.4(2) . . ?
C1 Rh1 Cl1B 91.4(2) . . ?
C28 Rh1 Cl1B 86.8(2) . . ?
O1B Rh1 Cl1B 160.3(6) . . ?
Cl1 Rh1 Cl1B 178.9(2) . . ?
C1 N1 C2 112.4(2) . . ?
C1 N1 C4 128.4(2) . . ?
C2 N1 C4 119.2(2) . . ?
C1 N2 C3 111.9(2) . . ?
C1 N2 C16 128.1(2) . . ?
C3 N2 C16 119.9(2) . . ?
C28 N3 C29 111.7(2) . . ?
C28 N3 C31 127.8(2) . . ?
C29 N3 C31 120.5(2) . . ?
C28 N4 C30 111.9(2) . . ?
C28 N4 C43 128.3(2) . . ?
C30 N4 C43 119.7(2) . . ?
O2 O1 Rh1 69.19(14) . . ?
O1 O2 Rh1 70.32(16) . . ?
O2B O1B Rh1 65.8(12) . . ?
O1B O2B Rh1 75.2(14) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.3(3) . . . . ?
C9 C4 C5 C6 -2.6(4) . . . . ?
N1 C4 C5 C6 168.8(2) . . . . ?
C9 C4 C5 C10 178.5(2) . . . . ?
N1 C4 C5 C10 -10.0(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C10 C5 C6 C7 178.8(3) . . . . ?
C5 C6 C7 C8 2.3(4) . . . . ?
C6 C7 C8 C9 -1.9(4) . . . . ?
C7 C8 C9 C4 -0.7(4) . . . . ?
C7 C8 C9 C13 179.9(3) . . . . ?
C5 C4 C9 C8 3.0(4) . . . . ?
N1 C4 C9 C8 -168.4(2) . . . . ?
C5 C4 C9 C13 -177.5(2) . . . . ?
N1 C4 C9 C13 11.1(4) . . . . ?
C6 C5 C10 C11 50.9(4) . . . . ?
C4 C5 C10 C11 -130.3(3) . . . . ?
C6 C5 C10 C12 -74.2(4) . . . . ?
C4 C5 C10 C12 104.7(3) . . . . ?
C8 C9 C13 C15 76.0(3) . . . . ?
C4 C9 C13 C15 -103.5(3) . . . . ?
C8 C9 C13 C14 -47.4(3) . . . . ?
C4 C9 C13 C14 133.2(3) . . . . ?
C21 C16 C17 C18 0.8(4) . . . . ?
N2 C16 C17 C18 173.5(2) . . . . ?
C21 C16 C17 C22 -176.9(3) . . . . ?
N2 C16 C17 C22 -4.2(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C22 C17 C18 C19 177.1(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C17 C16 C21 C20 -0.7(4) . . . . ?
N2 C16 C21 C20 -173.4(2) . . . . ?
C17 C16 C21 C25 176.9(3) . . . . ?
N2 C16 C21 C25 4.2(4) . . . . ?
C19 C20 C21 C16 0.5(4) . . . . ?
C19 C20 C21 C25 -177.2(3) . . . . ?
C18 C17 C22 C23 41.8(4) . . . . ?
C16 C17 C22 C23 -140.6(3) . . . . ?
C18 C17 C22 C24 -84.0(3) . . . . ?
C16 C17 C22 C24 93.6(3) . . . . ?
C16 C21 C25 C27 -102.2(3) . . . . ?
C20 C21 C25 C27 75.3(4) . . . . ?
C16 C21 C25 C26 134.0(3) . . . . ?
C20 C21 C25 C26 -48.4(4) . . . . ?
N3 C29 C30 N4 -0.6(3) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
N3 C31 C32 C33 -174.8(2) . . . . ?
C36 C31 C32 C37 175.9(3) . . . . ?
N3 C31 C32 C37 2.1(4) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C37 C32 C33 C34 -175.8(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C34 C35 C36 C40 179.2(3) . . . . ?
C32 C31 C36 C35 0.2(4) . . . . ?
N3 C31 C36 C35 174.1(2) . . . . ?
C32 C31 C36 C40 -178.5(3) . . . . ?
N3 C31 C36 C40 -4.6(4) . . . . ?
C33 C32 C37 C38 81.4(3) . . . . ?
C31 C32 C37 C38 -95.4(3) . . . . ?
C33 C32 C37 C39 -42.3(4) . . . . ?
C31 C32 C37 C39 140.9(3) . . . . ?
C35 C36 C40 C42 51.9(4) . . . . ?
C31 C36 C40 C42 -129.4(3) . . . . ?
C35 C36 C40 C41 -72.9(4) . . . . ?
C31 C36 C40 C41 105.7(3) . . . . ?
C48 C43 C44 C45 2.2(4) . . . . ?
N4 C43 C44 C45 -170.8(3) . . . . ?
C48 C43 C44 C49 -177.1(3) . . . . ?
N4 C43 C44 C49 9.9(4) . . . . ?
C43 C44 C45 C46 -1.2(5) . . . . ?
C49 C44 C45 C46 178.1(3) . . . . ?
C44 C45 C46 C47 -0.5(6) . . . . ?
C45 C46 C47 C48 1.4(6) . . . . ?
C46 C47 C48 C43 -0.4(5) . . . . ?
C46 C47 C48 C52 178.4(3) . . . . ?
C44 C43 C48 C47 -1.4(4) . . . . ?
N4 C43 C48 C47 171.5(3) . . . . ?
C44 C43 C48 C52 179.7(3) . . . . ?
N4 C43 C48 C52 -7.3(4) . . . . ?
C43 C44 C49 C50 -109.5(3) . . . . ?
C45 C44 C49 C50 71.3(4) . . . . ?
C43 C44 C49 C51 126.8(3) . . . . ?
C45 C44 C49 C51 -52.4(4) . . . . ?
C47 C48 C52 C54 51.7(4) . . . . ?
C43 C48 C52 C54 -129.5(3) . . . . ?
C47 C48 C52 C53 -72.1(4) . . . . ?
C43 C48 C52 C53 106.7(4) . . . . ?
N1 C1 Rh1 O2 46.9(2) . . . . ?
N2 C1 Rh1 O2 -132.6(2) . . . . ?
N1 C1 Rh1 O2B -129.1(6) . . . . ?
N2 C1 Rh1 O2B 51.4(6) . . . . ?
N1 C1 Rh1 O1 87.4(2) . . . . ?
N2 C1 Rh1 O1 -92.1(2) . . . . ?
N1 C1 Rh1 C28 78(3) . . . . ?
N2 C1 Rh1 C28 -102(3) . . . . ?
N1 C1 Rh1 O1B -90.2(6) . . . . ?
N2 C1 Rh1 O1B 90.3(6) . . . . ?
N1 C1 Rh1 Cl1 -109.8(2) . . . . ?
N2 C1 Rh1 Cl1 70.7(2) . . . . ?
N1 C1 Rh1 Cl1B 70.1(3) . . . . ?
N2 C1 Rh1 Cl1B -109.4(3) . . . . ?
N4 C28 Rh1 O2 83.6(2) . . . . ?
N3 C28 Rh1 O2 -89.0(2) . . . . ?
N4 C28 Rh1 O2B -100.3(6) . . . . ?
N3 C28 Rh1 O2B 87.1(6) . . . . ?
N4 C28 Rh1 O1 43.1(2) . . . . ?
N3 C28 Rh1 O1 -129.5(2) . . . . ?
N4 C28 Rh1 C1 53(3) . . . . ?
N3 C28 Rh1 C1 -120(3) . . . . ?
N4 C28 Rh1 O1B -139.3(6) . . . . ?
N3 C28 Rh1 O1B 48.1(6) . . . . ?
N4 C28 Rh1 Cl1 -119.7(2) . . . . ?
N3 C28 Rh1 Cl1 67.7(2) . . . . ?
N4 C28 Rh1 Cl1B 60.4(3) . . . . ?
N3 C28 Rh1 Cl1B -112.2(3) . . . . ?
N2 C1 N1 C2 0.2(3) . . . . ?
Rh1 C1 N1 C2 -179.45(17) . . . . ?
N2 C1 N1 C4 -179.6(2) . . . . ?
Rh1 C1 N1 C4 0.8(3) . . . . ?
C3 C2 N1 C1 0.1(3) . . . . ?
C3 C2 N1 C4 179.9(2) . . . . ?
C5 C4 N1 C1 89.1(3) . . . . ?
C9 C4 N1 C1 -99.0(3) . . . . ?
C5 C4 N1 C2 -90.6(3) . . . . ?
C9 C4 N1 C2 81.3(3) . . . . ?
N1 C1 N2 C3 -0.3(3) . . . . ?
Rh1 C1 N2 C3 179.28(18) . . . . ?
N1 C1 N2 C16 -176.8(2) . . . . ?
Rh1 C1 N2 C16 2.8(4) . . . . ?
C2 C3 N2 C1 0.4(3) . . . . ?
C2 C3 N2 C16 177.2(2) . . . . ?
C21 C16 N2 C1 -105.3(3) . . . . ?
C17 C16 N2 C1 81.5(3) . . . . ?
C21 C16 N2 C3 78.5(3) . . . . ?
C17 C16 N2 C3 -94.7(3) . . . . ?
N4 C28 N3 C29 -0.4(3) . . . . ?
Rh1 C28 N3 C29 173.58(17) . . . . ?
N4 C28 N3 C31 -179.6(2) . . . . ?
Rh1 C28 N3 C31 -5.7(3) . . . . ?
C30 C29 N3 C28 0.6(3) . . . . ?
C30 C29 N3 C31 179.9(2) . . . . ?
C32 C31 N3 C28 -97.6(3) . . . . ?
C36 C31 N3 C28 88.3(3) . . . . ?
C32 C31 N3 C29 83.2(3) . . . . ?
C36 C31 N3 C29 -90.9(3) . . . . ?
N3 C28 N4 C30 0.0(3) . . . . ?
Rh1 C28 N4 C30 -174.16(17) . . . . ?
N3 C28 N4 C43 -176.5(2) . . . . ?
Rh1 C28 N4 C43 9.4(3) . . . . ?
C29 C30 N4 C28 0.4(3) . . . . ?
C29 C30 N4 C43 177.2(2) . . . . ?
C44 C43 N4 C28 -109.4(3) . . . . ?
C48 C43 N4 C28 77.1(3) . . . . ?
C44 C43 N4 C30 74.3(3) . . . . ?
C48 C43 N4 C30 -99.1(3) . . . . ?
O2B Rh1 O1 O2 -179.6(12) . . . . ?
C1 Rh1 O1 O2 -92.02(17) . . . . ?
C28 Rh1 O1 O2 87.67(17) . . . . ?
O1B Rh1 O1 O2 -16(15) . . . . ?
Cl1 Rh1 O1 O2 -179.2(2) . . . . ?
Cl1B Rh1 O1 O2 4.4(8) . . . . ?
O2B Rh1 O2 O1 176(17) . . . . ?
C1 Rh1 O2 O1 88.14(18) . . . . ?
C28 Rh1 O2 O1 -90.95(18) . . . . ?
O1B Rh1 O2 O1 179.0(10) . . . . ?
Cl1 Rh1 O2 O1 179.39(18) . . . . ?
Cl1B Rh1 O2 O1 -3.4(6) . . . . ?
O2 Rh1 O1B O2B -179.7(11) . . . . ?
O1 Rh1 O1B O2B -164(14) . . . . ?
C1 Rh1 O1B O2B -88.4(15) . . . . ?
C28 Rh1 O1B O2B 91.9(15) . . . . ?
Cl1 Rh1 O1B O2B 0.8(14) . . . . ?
Cl1B Rh1 O1B O2B 177.6(15) . . . . ?
O2 Rh1 O2B O1B 3(11) . . . . ?
O1 Rh1 O2B O1B 178.9(10) . . . . ?
C1 Rh1 O2B O1B 91.2(15) . . . . ?
C28 Rh1 O2B O1B -89.7(15) . . . . ?
Cl1 Rh1 O2B O1B -0.8(14) . . . . ?
Cl1B Rh1 O2B O1B -177.5(15) . . . . ?
_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.03
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.150



data_bj442new
_database_code_depnum_ccdc_archive 'CCDC 915321'
#TrackingRef 'bj442new.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H72 Cl N4 O2 Rh'
_chemical_formula_weight         947.52
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   12.6048(5)
_cell_length_b                   21.1023(10)
_cell_length_c                   19.8279(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0630(10)
_cell_angle_gamma                90.00
_cell_volume                     5253.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.05
_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      173(1)
_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 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39700
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.06
_reflns_number_total             9294
_reflns_number_gt                6460
_reflns_threshold_expression     >2\s(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(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^)+(0.0116P)^2^+6.6872P] 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         9294
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
C1 C 0.7842(2) -0.06418(16) 0.75493(17) 0.0192(8) Uani 1 1 d . A .
C2 C 0.7679(3) -0.17054(17) 0.77052(19) 0.0293(10) Uani 1 1 d . . .
H2 H 0.7408 -0.2101 0.7841 0.035 Uiso 1 1 calc R . .
C3 C 0.8543(3) -0.16168(17) 0.73736(19) 0.0282(9) Uani 1 1 d . . .
H3 H 0.9010 -0.1934 0.7233 0.034 Uiso 1 1 calc R . .
C4 C 0.9508(3) -0.07245(16) 0.69288(18) 0.0205(8) Uani 1 1 d . . .
C5 C 1.0442(3) -0.05652(17) 0.73192(18) 0.0235(9) Uani 1 1 d . . .
C6 C 1.1333(3) -0.04405(18) 0.6966(2) 0.0324(10) Uani 1 1 d . . .
H6 H 1.1990 -0.0332 0.7211 0.039 Uiso 1 1 calc R . .
C7 C 1.1274(3) -0.04723(18) 0.6270(2) 0.0350(10) Uani 1 1 d . . .
H7 H 1.1892 -0.0396 0.6041 0.042 Uiso 1 1 calc R . .
C8 C 1.0325(3) -0.06142(17) 0.5903(2) 0.0296(9) Uani 1 1 d . . .
H8 H 1.0294 -0.0626 0.5422 0.036 Uiso 1 1 calc R . .
C9 C 0.9409(3) -0.07407(16) 0.62253(19) 0.0239(9) Uani 1 1 d . . .
C10 C 1.0517(3) -0.05388(18) 0.80858(19) 0.0310(10) Uani 1 1 d . . .
H10 H 0.9775 -0.0562 0.8226 0.037 Uiso 1 1 calc R . .
C11 C 1.1119(4) -0.1110(3) 0.8385(2) 0.0764(17) Uani 1 1 d . . .
H11A H 1.1856 -0.1095 0.8266 0.115 Uiso 1 1 calc R . .
H11B H 1.0777 -0.1499 0.8205 0.115 Uiso 1 1 calc R . .
H11C H 1.1112 -0.1104 0.8879 0.115 Uiso 1 1 calc R . .
C12 C 1.1003(4) 0.0070(2) 0.8363(2) 0.0729(17) Uani 1 1 d . . .
H12A H 1.1746 0.0095 0.8257 0.109 Uiso 1 1 calc R . .
H12B H 1.0974 0.0081 0.8855 0.109 Uiso 1 1 calc R . .
H12C H 1.0605 0.0430 0.8157 0.109 Uiso 1 1 calc R . .
C13 C 0.8363(3) -0.08935(18) 0.58140(19) 0.0291(9) Uani 1 1 d . . .
H13 H 0.7780 -0.0855 0.6123 0.035 Uiso 1 1 calc R . .
C14 C 0.8344(3) -0.1572(2) 0.5544(2) 0.0493(12) Uani 1 1 d . . .
H14A H 0.8907 -0.1624 0.5238 0.074 Uiso 1 1 calc R . .
H14B H 0.7651 -0.1658 0.5297 0.074 Uiso 1 1 calc R . .
H14C H 0.8463 -0.1869 0.5923 0.074 Uiso 1 1 calc R . .
C15 C 0.8122(3) -0.0424(2) 0.52294(19) 0.0386(10) Uani 1 1 d . . .
H15A H 0.8207 0.0010 0.5401 0.058 Uiso 1 1 calc R . .
H15B H 0.7389 -0.0486 0.5032 0.058 Uiso 1 1 calc R . .
H15C H 0.8616 -0.0497 0.4883 0.058 Uiso 1 1 calc R . .
C16 C 0.6276(3) -0.10564(17) 0.81418(19) 0.0236(8) Uani 1 1 d . . .
C17 C 0.5321(3) -0.10141(17) 0.77246(19) 0.0265(9) Uani 1 1 d . . .
C18 C 0.4386(3) -0.1029(2) 0.8050(2) 0.0376(10) Uani 1 1 d . . .
H18 H 0.3719 -0.0997 0.7789 0.045 Uiso 1 1 calc R . .
C19 C 0.4406(3) -0.1088(2) 0.8742(2) 0.0440(12) Uani 1 1 d . . .
H19 H 0.3755 -0.1104 0.8949 0.053 Uiso 1 1 calc R . .
C20 C 0.5360(3) -0.1126(2) 0.9138(2) 0.0419(11) Uani 1 1 d . . .
H20 H 0.5359 -0.1160 0.9616 0.050 Uiso 1 1 calc R . .
C21 C 0.6326(3) -0.11137(19) 0.8844(2) 0.0323(10) Uani 1 1 d . . .
C22 C 0.5298(3) -0.09815(18) 0.69594(19) 0.0285(9) Uani 1 1 d . . .
H22 H 0.6010 -0.0823 0.6848 0.034 Uiso 1 1 calc R . .
C23 C 0.5152(4) -0.1638(2) 0.6653(2) 0.0666(15) Uani 1 1 d . . .
H23A H 0.5692 -0.1924 0.6869 0.100 Uiso 1 1 calc R . .
H23B H 0.5229 -0.1616 0.6166 0.100 Uiso 1 1 calc R . .
H23C H 0.4441 -0.1797 0.6726 0.100 Uiso 1 1 calc R . .
C24 C 0.4468(3) -0.0527(2) 0.6643(2) 0.0546(14) Uani 1 1 d . . .
H24A H 0.3755 -0.0687 0.6712 0.082 Uiso 1 1 calc R . .
H24B H 0.4543 -0.0491 0.6157 0.082 Uiso 1 1 calc R . .
H24C H 0.4567 -0.0110 0.6856 0.082 Uiso 1 1 calc R . .
C25 C 0.7377(3) -0.1197(2) 0.9284(2) 0.0444(12) Uani 1 1 d . . .
H25 H 0.7969 -0.1080 0.9003 0.053 Uiso 1 1 calc R . .
C26 C 0.7531(4) -0.1889(2) 0.9496(2) 0.0603(14) Uani 1 1 d . . .
H26A H 0.6993 -0.2006 0.9801 0.090 Uiso 1 1 calc R . .
H26B H 0.8244 -0.1944 0.9730 0.090 Uiso 1 1 calc R . .
H26C H 0.7457 -0.2160 0.9094 0.090 Uiso 1 1 calc R . .
C27 C 0.7451(4) -0.0767(2) 0.9905(2) 0.0646(15) Uani 1 1 d . . .
H27A H 0.7316 -0.0328 0.9762 0.097 Uiso 1 1 calc R . .
H27B H 0.8165 -0.0800 1.0141 0.097 Uiso 1 1 calc R . .
H27C H 0.6920 -0.0898 1.0209 0.097 Uiso 1 1 calc R . .
C28 C 0.7292(3) 0.12837(16) 0.74985(17) 0.0183(8) Uani 1 1 d . A .
C29 C 0.6475(3) 0.22302(17) 0.72718(19) 0.0293(9) Uani 1 1 d . . .
H29 H 0.5933 0.2531 0.7145 0.035 Uiso 1 1 calc R . .
C30 C 0.7498(3) 0.23539(16) 0.7455(2) 0.0298(9) Uani 1 1 d . . .
H30 H 0.7828 0.2759 0.7481 0.036 Uiso 1 1 calc R . .
C31 C 0.9116(3) 0.17432(16) 0.78101(19) 0.0228(9) Uani 1 1 d . . .
C32 C 0.9444(3) 0.18406(18) 0.8491(2) 0.0314(10) Uani 1 1 d . . .
C33 C 1.0544(3) 0.18595(19) 0.8666(2) 0.0405(11) Uani 1 1 d . . .
H33 H 1.0802 0.1923 0.9126 0.049 Uiso 1 1 calc R . .
C34 C 1.1258(3) 0.17877(19) 0.8185(2) 0.0433(12) Uani 1 1 d . . .
H34 H 1.2001 0.1799 0.8315 0.052 Uiso 1 1 calc R . .
C35 C 1.0901(3) 0.17002(18) 0.7522(2) 0.0374(11) Uani 1 1 d . . .
H35 H 1.1406 0.1657 0.7197 0.045 Uiso 1 1 calc R . .
C36 C 0.9823(3) 0.16724(16) 0.7308(2) 0.0257(9) Uani 1 1 d . . .
C37 C 0.8658(3) 0.1955(2) 0.9016(2) 0.0420(11) Uani 1 1 d . . .
H37 H 0.7954 0.1779 0.8833 0.050 Uiso 1 1 calc R . .
C38 C 0.8974(4) 0.1627(2) 0.9689(2) 0.0691(16) Uani 1 1 d . . .
H38A H 0.9125 0.1179 0.9608 0.104 Uiso 1 1 calc R . .
H38B H 0.8389 0.1660 0.9982 0.104 Uiso 1 1 calc R . .
H38C H 0.9611 0.1831 0.9910 0.104 Uiso 1 1 calc R . .
C39 C 0.8509(4) 0.2669(2) 0.9135(2) 0.0645(15) Uani 1 1 d . . .
H39A H 0.9192 0.2857 0.9305 0.097 Uiso 1 1 calc R . .
H39B H 0.7989 0.2732 0.9468 0.097 Uiso 1 1 calc R . .
H39C H 0.8253 0.2873 0.8707 0.097 Uiso 1 1 calc R . .
C40 C 0.9451(3) 0.15841(19) 0.65685(19) 0.0316(10) Uani 1 1 d . . .
H40 H 0.8669 0.1495 0.6540 0.038 Uiso 1 1 calc R . .
C41 C 0.9978(3) 0.1027(2) 0.6258(2) 0.0512(13) Uani 1 1 d . . .
H41A H 1.0738 0.1117 0.6239 0.077 Uiso 1 1 calc R . .
H41B H 0.9645 0.0954 0.5799 0.077 Uiso 1 1 calc R . .
H41C H 0.9894 0.0649 0.6535 0.077 Uiso 1 1 calc R . .
C42 C 0.9605(5) 0.2177(2) 0.6165(2) 0.091(2) Uani 1 1 d . . .
H42A H 0.9211 0.2527 0.6350 0.136 Uiso 1 1 calc R . .
H42B H 0.9340 0.2106 0.5691 0.136 Uiso 1 1 calc R . .
H42C H 1.0365 0.2283 0.6191 0.136 Uiso 1 1 calc R . .
C43 C 0.5305(3) 0.13019(17) 0.7162(2) 0.0300(10) Uani 1 1 d . . .
C44 C 0.4880(3) 0.12859(19) 0.6488(2) 0.0408(12) Uani 1 1 d . . .
C45 C 0.3817(4) 0.1102(2) 0.6371(3) 0.0608(16) Uani 1 1 d . . .
H45 H 0.3492 0.1091 0.5920 0.073 Uiso 1 1 calc R . .
C46 C 0.3239(4) 0.0937(2) 0.6891(4) 0.074(2) Uani 1 1 d . . .
H46 H 0.2514 0.0818 0.6796 0.089 Uiso 1 1 calc R . .
C47 C 0.3682(4) 0.0940(2) 0.7552(3) 0.0658(17) Uani 1 1 d . . .
H47 H 0.3264 0.0815 0.7906 0.079 Uiso 1 1 calc R . .
C48 C 0.4745(3) 0.1127(2) 0.7709(3) 0.0441(12) Uani 1 1 d . . .
C49 C 0.5520(4) 0.1447(2) 0.5902(2) 0.0510(13) Uani 1 1 d . . .
H49 H 0.6282 0.1491 0.6083 0.061 Uiso 1 1 calc R . .
C50 C 0.5457(4) 0.0924(3) 0.5358(2) 0.0724(17) Uani 1 1 d . . .
H50A H 0.5657 0.0517 0.5570 0.109 Uiso 1 1 calc R . .
H50B H 0.5945 0.1025 0.5016 0.109 Uiso 1 1 calc R . .
H50C H 0.4727 0.0898 0.5143 0.109 Uiso 1 1 calc R . .
C51 C 0.5166(5) 0.2079(2) 0.5576(3) 0.089(2) Uani 1 1 d . . .
H51A H 0.4442 0.2037 0.5356 0.134 Uiso 1 1 calc R . .
H51B H 0.5653 0.2197 0.5239 0.134 Uiso 1 1 calc R . .
H51C H 0.5177 0.2408 0.5926 0.134 Uiso 1 1 calc R . .
C52 C 0.5231(4) 0.1149(2) 0.8431(2) 0.0529(13) Uani 1 1 d . . .
H52 H 0.6013 0.1225 0.8419 0.063 Uiso 1 1 calc R . .
C53 C 0.5098(4) 0.0542(2) 0.8822(3) 0.0749(17) Uani 1 1 d . . .
H53A H 0.4340 0.0471 0.8870 0.112 Uiso 1 1 calc R . .
H53B H 0.5485 0.0577 0.9271 0.112 Uiso 1 1 calc R . .
H53C H 0.5382 0.0186 0.8577 0.112 Uiso 1 1 calc R . .
C54 C 0.4781(6) 0.1700(2) 0.8821(3) 0.104(2) Uani 1 1 d . . .
H54A H 0.4889 0.2098 0.8582 0.156 Uiso 1 1 calc R . .
H54B H 0.5149 0.1721 0.9277 0.156 Uiso 1 1 calc R . .
H54C H 0.4018 0.1634 0.8853 0.156 Uiso 1 1 calc R . .
N1 N 0.7249(2) -0.11142(14) 0.78145(15) 0.0233(7) Uani 1 1 d . . .
N2 N 0.8623(2) -0.09703(14) 0.72754(14) 0.0210(7) Uani 1 1 d . . .
N3 N 0.6355(2) 0.15816(14) 0.73027(15) 0.0220(7) Uani 1 1 d . . .
N4 N 0.7985(2) 0.17755(13) 0.75998(14) 0.0201(7) Uani 1 1 d . . .
O1 O 0.6729(3) 0.02349(16) 0.6648(2) 0.0333(9) Uani 0.895(7) 1 d P A 1
O2 O 0.7790(3) 0.03653(14) 0.65611(15) 0.0322(10) Uani 0.895(7) 1 d P A 1
Cl1 Cl 0.80420(15) 0.03531(6) 0.86785(7) 0.0445(7) Uani 0.895(7) 1 d P A 1
Rh1 Rh 0.75732(2) 0.032088(13) 0.753985(15) 0.01938(8) Uani 1 1 d . . .
Cl1B Cl 0.7089(9) 0.0303(5) 0.6407(6) 0.017(4) Uiso 0.105(7) 1 d P A 2
O2B O 0.851(3) 0.0397(18) 0.835(2) 0.064(12) Uiso 0.105(7) 1 d P A 2
O1B O 0.745(3) 0.0289(16) 0.8514(18) 0.046(10) Uiso 0.105(7) 1 d P 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
C1 0.0175(19) 0.022(2) 0.0183(19) -0.0001(17) -0.0004(16) -0.0061(15)
C2 0.033(2) 0.016(2) 0.039(3) 0.0015(18) 0.0055(19) -0.0021(18)
C3 0.032(2) 0.014(2) 0.039(2) -0.0005(18) 0.0070(19) 0.0012(17)
C4 0.0217(19) 0.016(2) 0.024(2) 0.0039(16) 0.0032(16) 0.0014(15)
C5 0.0206(19) 0.023(2) 0.027(2) 0.0029(17) 0.0000(16) 0.0034(16)
C6 0.024(2) 0.032(2) 0.041(3) 0.006(2) -0.0012(18) -0.0020(17)
C7 0.028(2) 0.041(3) 0.038(2) 0.008(2) 0.0135(18) -0.0024(19)
C8 0.032(2) 0.031(2) 0.026(2) -0.0001(18) 0.0067(18) 0.0009(18)
C9 0.025(2) 0.017(2) 0.030(2) -0.0008(17) 0.0040(17) 0.0021(16)
C10 0.028(2) 0.034(2) 0.029(2) 0.0025(19) -0.0025(18) -0.0033(18)
C11 0.113(5) 0.072(4) 0.044(3) 0.024(3) 0.004(3) 0.030(4)
C12 0.116(5) 0.065(4) 0.037(3) -0.008(3) 0.004(3) -0.038(3)
C13 0.033(2) 0.029(2) 0.025(2) -0.0022(18) 0.0003(17) -0.0049(18)
C14 0.062(3) 0.038(3) 0.046(3) -0.009(2) -0.008(2) -0.010(2)
C15 0.041(2) 0.046(3) 0.029(2) 0.001(2) 0.0006(18) -0.002(2)
C16 0.024(2) 0.021(2) 0.027(2) 0.0040(18) 0.0095(17) -0.0035(16)
C17 0.029(2) 0.022(2) 0.030(2) 0.0023(18) 0.0060(17) -0.0053(17)
C18 0.030(2) 0.039(3) 0.045(3) 0.002(2) 0.008(2) -0.002(2)
C19 0.036(2) 0.054(3) 0.047(3) 0.008(2) 0.025(2) -0.006(2)
C20 0.046(3) 0.056(3) 0.026(2) 0.005(2) 0.013(2) -0.004(2)
C21 0.035(2) 0.032(2) 0.030(2) 0.003(2) 0.0053(19) -0.0073(19)
C22 0.029(2) 0.027(2) 0.030(2) 0.0013(19) 0.0046(17) -0.0040(18)
C23 0.114(4) 0.040(3) 0.044(3) -0.007(3) 0.001(3) -0.007(3)
C24 0.055(3) 0.065(4) 0.043(3) 0.006(3) 0.000(2) 0.019(3)
C25 0.043(3) 0.061(3) 0.029(2) 0.007(2) 0.003(2) -0.009(2)
C26 0.057(3) 0.073(4) 0.049(3) 0.018(3) -0.011(2) 0.006(3)
C27 0.077(4) 0.083(4) 0.034(3) -0.004(3) 0.006(3) -0.020(3)
C28 0.021(2) 0.0215(19) 0.0121(17) -0.0047(17) 0.0027(15) 0.0032(16)
C29 0.031(2) 0.019(2) 0.038(2) -0.0018(18) 0.0018(18) 0.0070(17)
C30 0.040(2) 0.0148(18) 0.035(2) 0.000(2) 0.0026(18) -0.001(2)
C31 0.024(2) 0.016(2) 0.028(2) 0.0028(17) -0.0011(17) -0.0041(16)
C32 0.040(2) 0.024(2) 0.029(2) 0.0013(19) -0.0041(19) -0.0078(18)
C33 0.047(3) 0.035(3) 0.036(3) -0.003(2) -0.016(2) -0.005(2)
C34 0.029(2) 0.032(3) 0.067(3) -0.003(2) -0.008(2) -0.002(2)
C35 0.033(2) 0.024(2) 0.056(3) -0.001(2) 0.007(2) 0.0002(19)
C36 0.024(2) 0.015(2) 0.038(2) 0.0008(18) 0.0017(18) -0.0020(16)
C37 0.052(3) 0.052(3) 0.021(2) -0.005(2) -0.003(2) -0.009(2)
C38 0.108(4) 0.073(4) 0.026(3) 0.001(3) 0.003(3) -0.021(3)
C39 0.076(4) 0.074(4) 0.044(3) -0.023(3) 0.008(3) 0.009(3)
C40 0.037(2) 0.031(2) 0.028(2) 0.0001(19) 0.0091(18) 0.0072(19)
C41 0.062(3) 0.047(3) 0.045(3) -0.012(3) 0.010(2) 0.004(3)
C42 0.194(7) 0.043(3) 0.036(3) 0.015(3) 0.008(4) 0.004(4)
C43 0.019(2) 0.020(2) 0.052(3) -0.007(2) 0.0047(19) 0.0029(16)
C44 0.030(2) 0.029(2) 0.060(3) -0.008(2) -0.012(2) 0.0093(19)
C45 0.036(3) 0.040(3) 0.100(5) -0.019(3) -0.026(3) 0.006(2)
C46 0.027(3) 0.050(4) 0.143(7) -0.036(4) 0.001(4) 0.000(2)
C47 0.041(3) 0.040(3) 0.124(5) -0.026(3) 0.047(3) -0.008(2)
C48 0.035(3) 0.032(3) 0.068(3) -0.011(2) 0.022(2) -0.003(2)
C49 0.062(3) 0.048(3) 0.039(3) -0.001(2) -0.019(2) 0.004(2)
C50 0.093(4) 0.076(4) 0.043(3) -0.011(3) -0.021(3) 0.006(3)
C51 0.132(5) 0.060(4) 0.069(4) 0.013(3) -0.034(4) 0.006(4)
C52 0.062(3) 0.044(3) 0.058(3) -0.009(3) 0.040(3) -0.014(2)
C53 0.101(4) 0.041(3) 0.088(4) -0.001(3) 0.041(3) 0.010(3)
C54 0.215(8) 0.037(3) 0.066(4) -0.004(3) 0.044(5) 0.004(4)
N1 0.0210(16) 0.0244(18) 0.0259(18) 0.0022(14) 0.0105(13) -0.0040(14)
N2 0.0209(16) 0.0173(16) 0.0256(18) 0.0010(14) 0.0062(13) 0.0016(13)
N3 0.0202(16) 0.0203(17) 0.0259(18) -0.0046(14) 0.0043(13) 0.0014(13)
N4 0.0212(16) 0.0172(17) 0.0218(17) -0.0016(14) 0.0012(13) -0.0009(13)
O1 0.032(2) 0.036(2) 0.032(2) 0.0003(17) 0.0007(17) -0.0051(16)
O2 0.040(3) 0.0312(18) 0.0275(17) 0.0010(15) 0.0122(15) -0.0030(16)
Cl1 0.0754(14) 0.0329(8) 0.0235(8) -0.0016(6) -0.0051(7) 0.0010(8)
Rh1 0.01993(14) 0.01791(14) 0.02071(15) -0.00047(16) 0.00417(10) -0.00064(14)
_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N2 1.356(4) . ?
C1 N1 1.378(4) . ?
C1 Rh1 2.059(4) . ?
C2 C3 1.334(5) . ?
C2 N1 1.385(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.390(5) . ?
C4 C5 1.392(5) . ?
C4 N2 1.456(4) . ?
C5 C6 1.400(5) . ?
C5 C10 1.516(5) . ?
C6 C7 1.378(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.523(5) . ?
C10 C12 1.506(5) . ?
C10 C11 1.517(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.528(5) . ?
C13 C15 1.534(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.394(5) . ?
C16 C17 1.403(5) . ?
C16 N1 1.442(4) . ?
C17 C18 1.393(5) . ?
C17 C22 1.517(5) . ?
C18 C19 1.375(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.531(5) . ?
C22 C24 1.514(5) . ?
C22 C23 1.517(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.525(6) . ?
C25 C26 1.527(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.359(4) . ?
C28 N3 1.364(4) . ?
C28 Rh1 2.063(3) . ?
C29 C30 1.334(5) . ?
C29 N3 1.379(4) . ?
C29 H29 0.9500 . ?
C30 N4 1.385(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(5) . ?
C31 C36 1.401(5) . ?
C31 N4 1.452(4) . ?
C32 C33 1.399(5) . ?
C32 C37 1.519(5) . ?
C33 C34 1.377(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.362(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 C40 1.512(5) . ?
C37 C38 1.524(6) . ?
C37 C39 1.538(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.507(6) . ?
C40 C41 1.508(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.396(5) . ?
C43 C48 1.395(5) . ?
C43 N3 1.453(4) . ?
C44 C45 1.394(6) . ?
C44 C49 1.510(6) . ?
C45 C46 1.359(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.406(6) . ?
C47 H47 0.9500 . ?
C48 C52 1.509(6) . ?
C49 C51 1.531(6) . ?
C49 C50 1.540(6) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.514(6) . ?
C52 C54 1.532(6) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1 O2 1.391(6) . ?
O1 Rh1 1.990(3) . ?
O2 Rh1 1.986(3) . ?
Cl1 Rh1 2.2837(15) . ?
Rh1 O2B 1.92(4) . ?
Rh1 O1B 1.95(3) . ?
Rh1 Cl1B 2.276(12) . ?
O2B O1B 1.42(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
N2 C1 N1 102.7(3) . . ?
N2 C1 Rh1 128.7(2) . . ?
N1 C1 Rh1 128.5(2) . . ?
C3 C2 N1 107.4(3) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 106.3(3) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C9 C4 C5 124.1(3) . . ?
C9 C4 N2 117.4(3) . . ?
C5 C4 N2 118.0(3) . . ?
C4 C5 C6 116.4(3) . . ?
C4 C5 C10 122.7(3) . . ?
C6 C5 C10 120.9(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 116.8(3) . . ?
C4 C9 C13 122.7(3) . . ?
C8 C9 C13 120.5(3) . . ?
C12 C10 C5 112.6(3) . . ?
C12 C10 C11 111.2(4) . . ?
C5 C10 C11 110.4(3) . . ?
C12 C10 H10 107.5 . . ?
C5 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 111.8(3) . . ?
C9 C13 C15 111.8(3) . . ?
C14 C13 C15 110.1(3) . . ?
C9 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.7(3) . . ?
C21 C16 N1 118.5(3) . . ?
C17 C16 N1 117.4(3) . . ?
C18 C17 C16 116.3(4) . . ?
C18 C17 C22 121.5(3) . . ?
C16 C17 C22 122.1(3) . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 117.1(3) . . ?
C16 C21 C25 122.6(3) . . ?
C20 C21 C25 120.3(4) . . ?
C24 C22 C17 113.2(3) . . ?
C24 C22 C23 110.9(3) . . ?
C17 C22 C23 110.5(3) . . ?
C24 C22 H22 107.3 . . ?
C17 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 110.4(4) . . ?
C27 C25 C21 112.3(4) . . ?
C26 C25 C21 110.4(3) . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C21 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 102.6(3) . . ?
N4 C28 Rh1 129.8(2) . . ?
N3 C28 Rh1 127.3(2) . . ?
C30 C29 N3 106.8(3) . . ?
C30 C29 H29 126.6 . . ?
N3 C29 H29 126.6 . . ?
C29 C30 N4 106.5(3) . . ?
C29 C30 H30 126.8 . . ?
N4 C30 H30 126.8 . . ?
C32 C31 C36 123.4(3) . . ?
C32 C31 N4 118.2(3) . . ?
C36 C31 N4 118.1(3) . . ?
C31 C32 C33 116.6(4) . . ?
C31 C32 C37 122.2(3) . . ?
C33 C32 C37 121.1(4) . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 122.1(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 116.4(4) . . ?
C35 C36 C40 120.9(4) . . ?
C31 C36 C40 122.7(3) . . ?
C32 C37 C38 113.1(4) . . ?
C32 C37 C39 110.9(4) . . ?
C38 C37 C39 109.7(4) . . ?
C32 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C39 C37 H37 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 110.4(4) . . ?
C42 C40 C36 111.7(4) . . ?
C41 C40 C36 112.4(3) . . ?
C42 C40 H40 107.4 . . ?
C41 C40 H40 107.4 . . ?
C36 C40 H40 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 124.1(4) . . ?
C44 C43 N3 117.4(4) . . ?
C48 C43 N3 118.2(4) . . ?
C45 C44 C43 116.6(5) . . ?
C45 C44 C49 120.4(4) . . ?
C43 C44 C49 123.0(4) . . ?
C46 C45 C44 121.1(5) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 121.4(5) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C48 120.6(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 116.2(5) . . ?
C43 C48 C52 122.6(4) . . ?
C47 C48 C52 121.2(4) . . ?
C44 C49 C51 111.4(4) . . ?
C44 C49 C50 112.3(4) . . ?
C51 C49 C50 109.5(4) . . ?
C44 C49 H49 107.8 . . ?
C51 C49 H49 107.8 . . ?
C50 C49 H49 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 113.9(4) . . ?
C48 C52 C54 111.5(4) . . ?
C53 C52 C54 108.7(4) . . ?
C48 C52 H52 107.5 . . ?
C53 C52 H52 107.5 . . ?
C54 C52 H52 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 N1 C2 111.0(3) . . ?
C1 N1 C16 128.5(3) . . ?
C2 N1 C16 120.4(3) . . ?
C1 N2 C3 112.5(3) . . ?
C1 N2 C4 128.3(3) . . ?
C3 N2 C4 119.1(3) . . ?
C28 N3 C29 112.0(3) . . ?
C28 N3 C43 128.2(3) . . ?
C29 N3 C43 119.7(3) . . ?
C28 N4 C30 112.1(3) . . ?
C28 N4 C31 127.4(3) . . ?
C30 N4 C31 120.5(3) . . ?
O2 O1 Rh1 69.36(18) . . ?
O1 O2 Rh1 69.7(2) . . ?
O2B Rh1 O1B 43.0(18) . . ?
O2B Rh1 O2 133.5(13) . . ?
O1B Rh1 O2 176.5(12) . . ?
O2B Rh1 O1 174.3(14) . . ?
O1B Rh1 O1 142.5(11) . . ?
O2 Rh1 O1 41.0(2) . . ?
O2B Rh1 C1 89.2(11) . . ?
O1B Rh1 C1 89.1(10) . . ?
O2 Rh1 C1 91.07(13) . . ?
O1 Rh1 C1 89.59(13) . . ?
O2B Rh1 C28 92.4(11) . . ?
O1B Rh1 C28 92.6(10) . . ?
O2 Rh1 C28 87.28(13) . . ?
O1 Rh1 C28 88.74(13) . . ?
C1 Rh1 C28 178.23(14) . . ?
O2B Rh1 Cl1B 157.1(14) . . ?
O1B Rh1 Cl1B 159.8(11) . . ?
O2 Rh1 Cl1B 23.6(3) . . ?
O1 Rh1 Cl1B 17.4(3) . . ?
C1 Rh1 Cl1B 91.3(3) . . ?
C28 Rh1 Cl1B 87.0(3) . . ?
O2B Rh1 Cl1 23.3(13) . . ?
O1B Rh1 Cl1 19.8(11) . . ?
O2 Rh1 Cl1 156.76(13) . . ?
O1 Rh1 Cl1 162.27(14) . . ?
C1 Rh1 Cl1 89.56(10) . . ?
C28 Rh1 Cl1 92.21(10) . . ?
Cl1B Rh1 Cl1 179.1(3) . . ?
O1B O2B Rh1 70(2) . . ?
O2B O1B Rh1 67.1(19) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.8(4) . . . . ?
C9 C4 C5 C6 -2.6(5) . . . . ?
N2 C4 C5 C6 168.9(3) . . . . ?
C9 C4 C5 C10 178.7(3) . . . . ?
N2 C4 C5 C10 -9.9(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C10 C5 C6 C7 179.1(4) . . . . ?
C5 C6 C7 C8 1.5(6) . . . . ?
C6 C7 C8 C9 -1.2(6) . . . . ?
C5 C4 C9 C8 2.9(5) . . . . ?
N2 C4 C9 C8 -168.7(3) . . . . ?
C5 C4 C9 C13 -177.7(3) . . . . ?
N2 C4 C9 C13 10.8(5) . . . . ?
C7 C8 C9 C4 -0.9(5) . . . . ?
C7 C8 C9 C13 179.7(3) . . . . ?
C4 C5 C10 C12 -129.9(4) . . . . ?
C6 C5 C10 C12 51.4(5) . . . . ?
C4 C5 C10 C11 105.2(4) . . . . ?
C6 C5 C10 C11 -73.4(5) . . . . ?
C4 C9 C13 C14 -102.7(4) . . . . ?
C8 C9 C13 C14 76.8(5) . . . . ?
C4 C9 C13 C15 133.3(4) . . . . ?
C8 C9 C13 C15 -47.3(5) . . . . ?
C21 C16 C17 C18 0.3(6) . . . . ?
N1 C16 C17 C18 173.2(3) . . . . ?
C21 C16 C17 C22 -177.2(4) . . . . ?
N1 C16 C17 C22 -4.4(5) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C22 C17 C18 C19 176.9(4) . . . . ?
C17 C18 C19 C20 1.0(7) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C17 C16 C21 C20 -0.3(6) . . . . ?
N1 C16 C21 C20 -173.1(3) . . . . ?
C17 C16 C21 C25 176.4(4) . . . . ?
N1 C16 C21 C25 3.7(6) . . . . ?
C19 C20 C21 C16 0.6(6) . . . . ?
C19 C20 C21 C25 -176.2(4) . . . . ?
C18 C17 C22 C24 42.0(5) . . . . ?
C16 C17 C22 C24 -140.6(4) . . . . ?
C18 C17 C22 C23 -83.1(5) . . . . ?
C16 C17 C22 C23 94.3(4) . . . . ?
C16 C21 C25 C27 134.3(4) . . . . ?
C20 C21 C25 C27 -49.0(5) . . . . ?
C16 C21 C25 C26 -102.0(5) . . . . ?
C20 C21 C25 C26 74.7(5) . . . . ?
N3 C29 C30 N4 -0.4(4) . . . . ?
C36 C31 C32 C33 -0.7(6) . . . . ?
N4 C31 C32 C33 -174.8(3) . . . . ?
C36 C31 C32 C37 176.2(4) . . . . ?
N4 C31 C32 C37 2.2(5) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C37 C32 C33 C34 -176.7(4) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C34 C35 C36 C31 0.4(6) . . . . ?
C34 C35 C36 C40 179.1(4) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
N4 C31 C36 C35 174.4(3) . . . . ?
C32 C31 C36 C40 -178.3(3) . . . . ?
N4 C31 C36 C40 -4.3(5) . . . . ?
C31 C32 C37 C38 141.0(4) . . . . ?
C33 C32 C37 C38 -42.2(5) . . . . ?
C31 C32 C37 C39 -95.3(4) . . . . ?
C33 C32 C37 C39 81.5(5) . . . . ?
C35 C36 C40 C42 -73.2(5) . . . . ?
C31 C36 C40 C42 105.5(5) . . . . ?
C35 C36 C40 C41 51.6(5) . . . . ?
C31 C36 C40 C41 -129.8(4) . . . . ?
C48 C43 C44 C45 2.2(6) . . . . ?
N3 C43 C44 C45 -171.0(3) . . . . ?
C48 C43 C44 C49 -176.9(4) . . . . ?
N3 C43 C44 C49 9.9(6) . . . . ?
C43 C44 C45 C46 -1.0(7) . . . . ?
C49 C44 C45 C46 178.1(4) . . . . ?
C44 C45 C46 C47 -0.6(8) . . . . ?
C45 C46 C47 C48 1.3(8) . . . . ?
C44 C43 C48 C47 -1.5(6) . . . . ?
N3 C43 C48 C47 171.6(3) . . . . ?
C44 C43 C48 C52 179.9(4) . . . . ?
N3 C43 C48 C52 -7.0(6) . . . . ?
C46 C47 C48 C43 -0.3(7) . . . . ?
C46 C47 C48 C52 178.3(4) . . . . ?
C45 C44 C49 C51 71.7(5) . . . . ?
C43 C44 C49 C51 -109.2(5) . . . . ?
C45 C44 C49 C50 -51.5(5) . . . . ?
C43 C44 C49 C50 127.5(4) . . . . ?
C43 C48 C52 C53 -129.5(4) . . . . ?
C47 C48 C52 C53 52.0(6) . . . . ?
C43 C48 C52 C54 107.0(5) . . . . ?
C47 C48 C52 C54 -71.4(6) . . . . ?
N2 C1 N1 C2 0.7(4) . . . . ?
Rh1 C1 N1 C2 178.5(2) . . . . ?
N2 C1 N1 C16 -176.6(3) . . . . ?
Rh1 C1 N1 C16 1.3(5) . . . . ?
C3 C2 N1 C1 0.1(4) . . . . ?
C3 C2 N1 C16 177.6(3) . . . . ?
C21 C16 N1 C1 -104.2(4) . . . . ?
C17 C16 N1 C1 82.5(5) . . . . ?
C21 C16 N1 C2 78.8(4) . . . . ?
C17 C16 N1 C2 -94.5(4) . . . . ?
N1 C1 N2 C3 -1.2(4) . . . . ?
Rh1 C1 N2 C3 -179.1(2) . . . . ?
N1 C1 N2 C4 -179.0(3) . . . . ?
Rh1 C1 N2 C4 3.2(5) . . . . ?
C2 C3 N2 C1 1.3(4) . . . . ?
C2 C3 N2 C4 179.3(3) . . . . ?
C9 C4 N2 C1 -100.3(4) . . . . ?
C5 C4 N2 C1 87.6(4) . . . . ?
C9 C4 N2 C3 82.0(4) . . . . ?
C5 C4 N2 C3 -90.0(4) . . . . ?
N4 C28 N3 C29 1.2(4) . . . . ?
Rh1 C28 N3 C29 -174.0(3) . . . . ?
N4 C28 N3 C43 -176.0(3) . . . . ?
Rh1 C28 N3 C43 8.7(5) . . . . ?
C30 C29 N3 C28 -0.5(5) . . . . ?
C30 C29 N3 C43 177.0(3) . . . . ?
C44 C43 N3 C28 -108.9(4) . . . . ?
C48 C43 N3 C28 77.5(5) . . . . ?
C44 C43 N3 C29 74.0(5) . . . . ?
C48 C43 N3 C29 -99.6(4) . . . . ?
N3 C28 N4 C30 -1.5(4) . . . . ?
Rh1 C28 N4 C30 173.6(3) . . . . ?
N3 C28 N4 C31 -179.4(3) . . . . ?
Rh1 C28 N4 C31 -4.4(5) . . . . ?
C29 C30 N4 C28 1.3(4) . . . . ?
C29 C30 N4 C31 179.3(3) . . . . ?
C32 C31 N4 C28 -98.3(4) . . . . ?
C36 C31 N4 C28 87.3(4) . . . . ?
C32 C31 N4 C30 83.9(4) . . . . ?
C36 C31 N4 C30 -90.4(4) . . . . ?
O1 O2 Rh1 O2B 178.1(15) . . . . ?
O1 O2 Rh1 O1B -179(100) . . . . ?
O1 O2 Rh1 C1 88.15(19) . . . . ?
O1 O2 Rh1 C28 -91.2(2) . . . . ?
O1 O2 Rh1 Cl1B -2.5(8) . . . . ?
O1 O2 Rh1 Cl1 179.5(2) . . . . ?
O2 O1 Rh1 O2B -14(11) . . . . ?
O2 O1 Rh1 O1B 179.9(16) . . . . ?
O2 O1 Rh1 C1 -92.10(19) . . . . ?
O2 O1 Rh1 C28 87.30(19) . . . . ?
O2 O1 Rh1 Cl1B 3.4(11) . . . . ?
O2 O1 Rh1 Cl1 -179.4(3) . . . . ?
N2 C1 Rh1 O2B -87.9(13) . . . . ?
N1 C1 Rh1 O2B 94.7(13) . . . . ?
N2 C1 Rh1 O1B -131.0(11) . . . . ?
N1 C1 Rh1 O1B 51.7(11) . . . . ?
N2 C1 Rh1 O2 45.6(3) . . . . ?
N1 C1 Rh1 O2 -131.8(3) . . . . ?
N2 C1 Rh1 O1 86.5(3) . . . . ?
N1 C1 Rh1 O1 -90.9(3) . . . . ?
N2 C1 Rh1 C28 67(4) . . . . ?
N1 C1 Rh1 C28 -111(4) . . . . ?
N2 C1 Rh1 Cl1B 69.2(4) . . . . ?
N1 C1 Rh1 Cl1B -108.2(4) . . . . ?
N2 C1 Rh1 Cl1 -111.2(3) . . . . ?
N1 C1 Rh1 Cl1 71.4(3) . . . . ?
N4 C28 Rh1 O2B 43.7(13) . . . . ?
N3 C28 Rh1 O2B -142.4(13) . . . . ?
N4 C28 Rh1 O1B 86.8(11) . . . . ?
N3 C28 Rh1 O1B -99.3(11) . . . . ?
N4 C28 Rh1 O2 -89.8(3) . . . . ?
N3 C28 Rh1 O2 84.2(3) . . . . ?
N4 C28 Rh1 O1 -130.7(3) . . . . ?
N3 C28 Rh1 O1 43.2(3) . . . . ?
N4 C28 Rh1 C1 -111(4) . . . . ?
N3 C28 Rh1 C1 63(4) . . . . ?
N4 C28 Rh1 Cl1B -113.4(4) . . . . ?
N3 C28 Rh1 Cl1B 60.5(4) . . . . ?
N4 C28 Rh1 Cl1 67.0(3) . . . . ?
N3 C28 Rh1 Cl1 -119.1(3) . . . . ?
O2 Rh1 O2B O1B 179.7(14) . . . . ?
O1 Rh1 O2B O1B -167(10) . . . . ?
C1 Rh1 O2B O1B -89.5(19) . . . . ?
C28 Rh1 O2B O1B 91.2(19) . . . . ?
Cl1B Rh1 O2B O1B 179(2) . . . . ?
Cl1 Rh1 O2B O1B 1(2) . . . . ?
O2 Rh1 O1B O2B -3(17) . . . . ?
O1 Rh1 O1B O2B 178.0(16) . . . . ?
C1 Rh1 O1B O2B 90(2) . . . . ?
C28 Rh1 O1B O2B -91(2) . . . . ?
Cl1B Rh1 O1B O2B -179(2) . . . . ?
Cl1 Rh1 O1B O2B -1(2) . . . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.076


data_bj471_0m
_database_code_depnum_ccdc_archive 'CCDC 915322'
#TrackingRef 'bj471_0m.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H52 Cl N4 O2.50 Rh'
_chemical_formula_weight         815.26
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           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                   32.900(3)
_cell_length_b                   10.8535(9)
_cell_length_c                   23.717(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.445(3)
_cell_angle_gamma                90.00
_cell_volume                     8328.4(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.34
_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3408
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      173(1)
_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 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32591
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.43
_reflns_number_total             7617
_reflns_number_gt                4987
_reflns_threshold_expression     >2\s(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92(Giacovazzo, 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(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^)+(0.0438P)^2^+4.4664P] 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         7617
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
C1 C 0.62025(10) 0.3815(3) 0.04346(14) 0.0319(8) Uani 1 1 d . A .
C2 C 0.61317(12) 0.5261(3) -0.02601(17) 0.0468(10) Uani 1 1 d . . .
H2 H 0.6136 0.5645 -0.0619 0.056 Uiso 1 1 calc R . .
C3 C 0.60099(12) 0.5769(3) 0.01912(17) 0.0470(11) Uani 1 1 d . . .
H3 H 0.5913 0.6588 0.0217 0.056 Uiso 1 1 calc R . .
C4 C 0.64410(11) 0.3243(3) -0.04620(14) 0.0321(8) Uani 1 1 d . . .
C5 C 0.62051(11) 0.2339(3) -0.07797(15) 0.0360(9) Uani 1 1 d . . .
C6 C 0.64054(12) 0.1541(4) -0.11008(15) 0.0439(10) Uani 1 1 d . . .
H6 H 0.6251 0.0909 -0.1320 0.053 Uiso 1 1 calc R . .
C7 C 0.68220(13) 0.1648(4) -0.11074(16) 0.0508(11) Uani 1 1 d . . .
C8 C 0.70450(12) 0.2580(4) -0.07934(16) 0.0489(11) Uani 1 1 d . . .
H8 H 0.7331 0.2668 -0.0804 0.059 Uiso 1 1 calc R . .
C9 C 0.68605(12) 0.3388(4) -0.04639(15) 0.0413(10) Uani 1 1 d . . .
C10 C 0.57508(11) 0.2189(4) -0.07740(17) 0.0505(10) Uani 1 1 d . . .
H10A H 0.5635 0.1560 -0.1054 0.076 Uiso 1 1 calc R . .
H10B H 0.5609 0.2975 -0.0873 0.076 Uiso 1 1 calc R . .
H10C H 0.5713 0.1934 -0.0391 0.076 Uiso 1 1 calc R . .
C11 C 0.70448(15) 0.0738(5) -0.14302(19) 0.0795(16) Uani 1 1 d . . .
H11A H 0.6842 0.0204 -0.1667 0.119 Uiso 1 1 calc R . .
H11B H 0.7233 0.0233 -0.1156 0.119 Uiso 1 1 calc R . .
H11C H 0.7203 0.1187 -0.1676 0.119 Uiso 1 1 calc R . .
C12 C 0.71154(12) 0.4348(4) -0.00963(16) 0.0521(11) Uani 1 1 d . . .
H12A H 0.7123 0.4157 0.0309 0.078 Uiso 1 1 calc R . .
H12B H 0.6991 0.5162 -0.0184 0.078 Uiso 1 1 calc R . .
H12C H 0.7397 0.4346 -0.0176 0.078 Uiso 1 1 calc R . .
C13 C 0.59820(12) 0.5085(3) 0.11922(16) 0.0384(9) Uani 1 1 d . . .
C14 C 0.63237(13) 0.5227(3) 0.16261(17) 0.0448(10) Uani 1 1 d . . .
C15 C 0.62540(17) 0.5389(4) 0.21801(19) 0.0644(14) Uani 1 1 d . . .
H15 H 0.6485 0.5476 0.2483 0.077 Uiso 1 1 calc R . .
C16 C 0.5867(2) 0.5428(5) 0.2306(2) 0.0785(16) Uani 1 1 d . . .
C17 C 0.55331(17) 0.5329(5) 0.1858(2) 0.0795(16) Uani 1 1 d . . .
H17 H 0.5261 0.5373 0.1940 0.095 Uiso 1 1 calc R . .
C18 C 0.55836(14) 0.5168(4) 0.12913(18) 0.0535(11) Uani 1 1 d . . .
C19 C 0.67551(13) 0.5226(4) 0.15121(19) 0.0649(13) Uani 1 1 d . . .
H19A H 0.6944 0.5519 0.1853 0.097 Uiso 1 1 calc R . .
H19B H 0.6772 0.5772 0.1188 0.097 Uiso 1 1 calc R . .
H19C H 0.6832 0.4387 0.1420 0.097 Uiso 1 1 calc R . .
C20 C 0.5798(2) 0.5585(7) 0.2924(2) 0.131(3) Uani 1 1 d . . .
H20A H 0.6065 0.5683 0.3181 0.197 Uiso 1 1 calc R . .
H20B H 0.5657 0.4856 0.3038 0.197 Uiso 1 1 calc R . .
H20C H 0.5628 0.6317 0.2949 0.197 Uiso 1 1 calc R . .
C21 C 0.52135(13) 0.5052(4) 0.08104(19) 0.0690(14) Uani 1 1 d . . .
H21A H 0.5181 0.5815 0.0585 0.104 Uiso 1 1 calc R . .
H21B H 0.4964 0.4907 0.0973 0.104 Uiso 1 1 calc R . .
H21C H 0.5256 0.4361 0.0562 0.104 Uiso 1 1 calc R . .
C22 C 0.63481(11) 0.0522(3) 0.12847(15) 0.0325(8) Uani 1 1 d . A .
C23 C 0.64980(15) -0.0931(4) 0.19755(19) 0.0659(14) Uani 1 1 d . . .
H23 H 0.6592 -0.1297 0.2340 0.079 Uiso 1 1 calc R . .
C24 C 0.63324(14) -0.1510(4) 0.14962(17) 0.0602(13) Uani 1 1 d . . .
H24 H 0.6286 -0.2371 0.1452 0.072 Uiso 1 1 calc R . .
C25 C 0.66551(14) 0.1237(3) 0.22728(15) 0.0440(10) Uani 1 1 d . . .
C26 C 0.70763(13) 0.1434(4) 0.24275(16) 0.0468(10) Uani 1 1 d . . .
C27 C 0.72066(14) 0.2263(4) 0.28727(17) 0.0553(11) Uani 1 1 d . . .
H27 H 0.7493 0.2435 0.2981 0.066 Uiso 1 1 calc R . .
C28 C 0.69334(16) 0.2838(4) 0.31595(17) 0.0580(12) Uani 1 1 d . . .
C29 C 0.65173(16) 0.2628(4) 0.29825(18) 0.0616(13) Uani 1 1 d . . .
H29 H 0.6327 0.3046 0.3172 0.074 Uiso 1 1 calc R . .
C30 C 0.63666(14) 0.1829(4) 0.25375(17) 0.0518(11) Uani 1 1 d . . .
C31 C 0.73821(14) 0.0789(4) 0.21351(19) 0.0705(14) Uani 1 1 d . . .
H31A H 0.7431 -0.0044 0.2292 0.106 Uiso 1 1 calc R . .
H31B H 0.7643 0.1249 0.2199 0.106 Uiso 1 1 calc R . .
H31C H 0.7273 0.0740 0.1723 0.106 Uiso 1 1 calc R . .
C32 C 0.70797(18) 0.3690(5) 0.36675(19) 0.0889(18) Uani 1 1 d . . .
H32A H 0.6944 0.4493 0.3596 0.133 Uiso 1 1 calc R . .
H32B H 0.7380 0.3796 0.3717 0.133 Uiso 1 1 calc R . .
H32C H 0.7009 0.3328 0.4016 0.133 Uiso 1 1 calc R . .
C33 C 0.59131(15) 0.1617(5) 0.2362(2) 0.0841(16) Uani 1 1 d . . .
H33A H 0.5822 0.1908 0.1968 0.126 Uiso 1 1 calc R . .
H33B H 0.5765 0.2070 0.2620 0.126 Uiso 1 1 calc R . .
H33C H 0.5854 0.0735 0.2383 0.126 Uiso 1 1 calc R . .
C34 C 0.60466(11) -0.0904(3) 0.04929(15) 0.0327(9) Uani 1 1 d . . .
C35 C 0.56226(11) -0.1110(3) 0.03848(15) 0.0356(9) Uani 1 1 d . . .
C36 C 0.54351(12) -0.1412(3) -0.01666(16) 0.0401(9) Uani 1 1 d . . .
H36 H 0.5145 -0.1549 -0.0246 0.048 Uiso 1 1 calc R . .
C37 C 0.56557(13) -0.1522(3) -0.06044(16) 0.0455(10) Uani 1 1 d . . .
C38 C 0.60788(13) -0.1322(3) -0.04772(17) 0.0467(10) Uani 1 1 d . . .
H38 H 0.6234 -0.1398 -0.0776 0.056 Uiso 1 1 calc R . .
C39 C 0.62852(12) -0.1015(3) 0.00683(17) 0.0395(9) Uani 1 1 d . . .
C40 C 0.53675(13) -0.1035(4) 0.08530(18) 0.0534(11) Uani 1 1 d . . .
H40A H 0.5073 -0.1048 0.0682 0.080 Uiso 1 1 calc R . .
H40B H 0.5432 -0.0268 0.1069 0.080 Uiso 1 1 calc R . .
H40C H 0.5432 -0.1739 0.1112 0.080 Uiso 1 1 calc R . .
C41 C 0.54475(16) -0.1872(4) -0.12033(18) 0.0752(15) Uani 1 1 d . . .
H41A H 0.5152 -0.2008 -0.1210 0.113 Uiso 1 1 calc R . .
H41B H 0.5572 -0.2630 -0.1319 0.113 Uiso 1 1 calc R . .
H41C H 0.5483 -0.1207 -0.1469 0.113 Uiso 1 1 calc R . .
C42 C 0.67446(12) -0.0849(4) 0.0190(2) 0.0669(13) Uani 1 1 d . . .
H42A H 0.6813 -0.0047 0.0373 0.100 Uiso 1 1 calc R . .
H42B H 0.6851 -0.0888 -0.0169 0.100 Uiso 1 1 calc R . .
H42C H 0.6871 -0.1505 0.0448 0.100 Uiso 1 1 calc R . .
N1 N 0.62510(9) 0.4061(2) -0.01080(12) 0.0346(7) Uani 1 1 d . . .
N2 N 0.60510(9) 0.4882(2) 0.06163(12) 0.0346(7) Uani 1 1 d . . .
N3 N 0.65081(10) 0.0309(3) 0.18427(12) 0.0448(8) Uani 1 1 d . . .
N4 N 0.62402(9) -0.0627(2) 0.10738(12) 0.0384(8) Uani 1 1 d . . .
O1 O 0.6863(5) 0.1961(10) 0.0659(9) 0.045(3) Uani 0.62(4) 1 d P A 1
O1B O 0.5690(9) 0.235(2) 0.1047(12) 0.054(4) Uani 0.38(4) 1 d P A 2
O2 O 0.6905(4) 0.2544(12) 0.1165(8) 0.043(3) Uani 0.62(4) 1 d P A 1
O2B O 0.5663(5) 0.1753(18) 0.0532(12) 0.041(4) Uani 0.38(4) 1 d P A 2
Cl1 Cl 0.56017(14) 0.2087(4) 0.07999(15) 0.046(3) Uani 0.62(4) 1 d P A 1
Cl1B Cl 0.69430(19) 0.2183(6) 0.0923(2) 0.044(5) Uani 0.38(4) 1 d P A 2
Rh1 Rh 0.628092(9) 0.21636(2) 0.086230(12) 0.02924(10) Uani 1 1 d . . .
C43 C 0.5458(5) 0.1484(16) 0.7531(7) 0.082(5) Uiso 0.348(3) 1 d P . .
H43A H 0.5564 0.1103 0.7207 0.098 Uiso 0.348(3) 1 calc PR . .
H43B H 0.5663 0.2092 0.7718 0.098 Uiso 0.348(3) 1 calc PR . .
O3 O 0.5389(3) 0.0580(9) 0.7925(4) 0.072(3) Uiso 0.348(3) 1 d P . .
C46 C 0.4989(4) 0.0116(12) 0.7739(5) 0.068(4) Uiso 0.348(3) 1 d P . .
H46A H 0.4875 -0.0217 0.8066 0.082 Uiso 0.348(3) 1 calc PR . .
H46B H 0.4991 -0.0549 0.7454 0.082 Uiso 0.348(3) 1 calc PR . .
C45 C 0.4741(6) 0.117(2) 0.7479(10) 0.114(7) Uiso 0.348(3) 1 d P . .
H45A H 0.4583 0.1529 0.7756 0.136 Uiso 0.348(3) 1 calc PR . .
H45B H 0.4544 0.0901 0.7135 0.136 Uiso 0.348(3) 1 calc PR . .
C44 C 0.5036(5) 0.2124(13) 0.7313(6) 0.075(4) Uiso 0.348(3) 1 d P . .
H44A H 0.5014 0.2920 0.7510 0.089 Uiso 0.696(7) 2 calc SPR . .
H44B H 0.4988 0.2259 0.6894 0.089 Uiso 0.348(3) 1 calc PR . .
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
C1 0.035(2) 0.0234(19) 0.032(2) 0.0033(17) -0.0060(17) -0.0015(16)
C2 0.072(3) 0.026(2) 0.038(2) 0.0061(19) -0.003(2) 0.004(2)
C3 0.069(3) 0.020(2) 0.046(3) 0.0067(19) -0.006(2) 0.0072(19)
C4 0.040(2) 0.030(2) 0.0250(19) 0.0033(16) 0.0017(17) 0.0027(16)
C5 0.042(2) 0.033(2) 0.032(2) 0.0038(18) 0.0026(17) 0.0053(18)
C6 0.052(3) 0.042(2) 0.035(2) -0.0040(19) -0.0006(19) 0.002(2)
C7 0.059(3) 0.060(3) 0.031(2) 0.000(2) 0.003(2) 0.017(2)
C8 0.044(2) 0.067(3) 0.038(2) 0.004(2) 0.011(2) 0.005(2)
C9 0.045(2) 0.041(2) 0.036(2) 0.0111(19) 0.0023(19) -0.0069(19)
C10 0.047(2) 0.053(3) 0.049(2) -0.008(2) 0.002(2) -0.006(2)
C11 0.076(3) 0.105(4) 0.056(3) -0.027(3) 0.006(3) 0.029(3)
C12 0.053(3) 0.052(3) 0.049(3) 0.007(2) 0.003(2) -0.016(2)
C13 0.057(3) 0.0200(19) 0.036(2) -0.0044(17) 0.000(2) 0.0115(18)
C14 0.061(3) 0.028(2) 0.040(3) -0.0064(18) -0.005(2) 0.009(2)
C15 0.099(4) 0.041(3) 0.046(3) -0.011(2) -0.008(3) 0.016(3)
C16 0.115(5) 0.074(4) 0.047(3) -0.021(3) 0.014(3) 0.027(3)
C17 0.087(4) 0.081(4) 0.075(4) -0.019(3) 0.026(3) 0.033(3)
C18 0.066(3) 0.041(2) 0.052(3) -0.011(2) 0.006(2) 0.020(2)
C19 0.069(3) 0.049(3) 0.065(3) -0.011(2) -0.019(3) 0.000(2)
C20 0.174(7) 0.158(7) 0.066(4) -0.032(4) 0.032(4) 0.047(5)
C21 0.054(3) 0.069(3) 0.081(3) -0.015(3) 0.004(3) 0.026(2)
C22 0.041(2) 0.0239(19) 0.032(2) -0.0040(17) 0.0040(17) -0.0013(16)
C23 0.112(4) 0.026(2) 0.048(3) 0.013(2) -0.015(3) -0.004(2)
C24 0.101(4) 0.020(2) 0.049(3) 0.009(2) -0.015(2) -0.001(2)
C25 0.075(3) 0.024(2) 0.029(2) 0.0024(17) -0.002(2) 0.001(2)
C26 0.066(3) 0.036(2) 0.031(2) 0.0070(19) -0.009(2) 0.005(2)
C27 0.071(3) 0.050(3) 0.038(2) 0.000(2) -0.007(2) -0.008(2)
C28 0.095(4) 0.041(2) 0.036(2) -0.006(2) 0.007(3) -0.011(3)
C29 0.096(4) 0.051(3) 0.040(3) -0.006(2) 0.019(3) 0.000(3)
C30 0.066(3) 0.054(3) 0.033(2) 0.000(2) 0.004(2) -0.011(2)
C31 0.071(3) 0.069(3) 0.060(3) -0.013(3) -0.018(3) 0.026(3)
C32 0.140(5) 0.075(4) 0.051(3) -0.025(3) 0.014(3) -0.034(3)
C33 0.084(4) 0.113(5) 0.059(3) -0.014(3) 0.022(3) -0.007(3)
C34 0.043(2) 0.0155(18) 0.038(2) 0.0007(16) 0.0033(18) 0.0024(16)
C35 0.046(2) 0.0211(19) 0.039(2) -0.0028(17) 0.0059(19) -0.0020(16)
C36 0.042(2) 0.024(2) 0.052(3) 0.0014(19) 0.002(2) -0.0009(17)
C37 0.063(3) 0.032(2) 0.036(2) 0.0017(19) -0.004(2) -0.003(2)
C38 0.069(3) 0.030(2) 0.045(3) 0.0000(19) 0.022(2) 0.002(2)
C39 0.045(2) 0.025(2) 0.049(3) -0.0056(18) 0.007(2) 0.0012(17)
C40 0.062(3) 0.037(2) 0.066(3) -0.009(2) 0.021(2) -0.009(2)
C41 0.101(4) 0.074(4) 0.044(3) -0.006(2) -0.002(3) -0.013(3)
C42 0.050(3) 0.061(3) 0.093(4) -0.019(3) 0.022(3) -0.003(2)
N1 0.0461(19) 0.0214(16) 0.0336(18) 0.0030(14) 0.0004(15) 0.0033(13)
N2 0.0454(19) 0.0198(16) 0.0352(18) -0.0011(14) -0.0016(15) 0.0069(14)
N3 0.075(2) 0.0213(16) 0.0314(18) 0.0034(14) -0.0090(17) -0.0024(15)
N4 0.058(2) 0.0189(15) 0.0343(17) 0.0028(14) -0.0030(15) 0.0018(14)
O1 0.041(5) 0.038(4) 0.058(7) 0.006(4) 0.014(5) 0.001(3)
O1B 0.042(9) 0.060(9) 0.061(10) 0.009(7) 0.010(8) 0.004(7)
O2 0.037(4) 0.035(5) 0.050(6) 0.004(4) -0.009(4) -0.004(3)
O2B 0.033(5) 0.032(6) 0.058(9) 0.002(6) 0.007(6) 0.004(4)
Cl1 0.0275(17) 0.038(3) 0.073(7) 0.006(3) 0.0072(18) -0.0010(12)
Cl1B 0.029(3) 0.045(6) 0.057(10) 0.017(6) 0.007(3) -0.006(3)
Rh1 0.03826(17) 0.01786(14) 0.03013(16) 0.00087(14) 0.00232(11) 0.00332(14)
_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.352(4) . ?
C1 N2 1.362(4) . ?
C1 Rh1 2.052(3) . ?
C2 C3 1.329(5) . ?
C2 N1 1.389(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 C9 1.390(5) . ?
C4 N1 1.440(4) . ?
C5 C6 1.395(5) . ?
C5 C10 1.506(5) . ?
C6 C7 1.378(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(6) . ?
C7 C11 1.518(5) . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C12 1.511(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.376(5) . ?
C13 C14 1.388(5) . ?
C13 N2 1.441(5) . ?
C14 C15 1.385(6) . ?
C14 C19 1.492(6) . ?
C15 C16 1.360(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(7) . ?
C16 C20 1.533(7) . ?
C17 C18 1.396(6) . ?
C17 H17 0.9500 . ?
C18 C21 1.515(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.353(4) . ?
C22 N4 1.367(4) . ?
C22 Rh1 2.036(3) . ?
C23 C24 1.327(5) . ?
C23 N3 1.384(4) . ?
C23 H23 0.9500 . ?
C24 N4 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 C30 1.387(5) . ?
C25 N3 1.452(4) . ?
C26 C27 1.394(5) . ?
C26 C31 1.495(6) . ?
C27 C28 1.372(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(6) . ?
C28 C32 1.526(6) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C33 1.492(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.390(5) . ?
C34 C35 1.390(5) . ?
C34 N4 1.441(4) . ?
C35 C36 1.381(5) . ?
C35 C40 1.511(5) . ?
C36 C37 1.376(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(5) . ?
C37 C41 1.509(5) . ?
C38 C39 1.388(5) . ?
C38 H38 0.9500 . ?
C39 C42 1.497(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O1 O2 1.34(4) . ?
O1 Rh1 2.071(11) . ?
O1B O2B 1.37(6) . ?
O1B Rh1 2.08(2) . ?
O2 Rh1 2.090(9) . ?
O2B Rh1 2.091(11) . ?
Cl1 Rh1 2.214(5) . ?
Cl1B Rh1 2.157(6) . ?
C43 O3 1.401(18) . ?
C43 C44 1.56(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O3 C46 1.405(15) . ?
C46 C45 1.47(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C45 C44 1.52(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 104.3(3) . . ?
N1 C1 Rh1 128.1(2) . . ?
N2 C1 Rh1 127.4(3) . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.1(3) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C5 C4 C9 122.5(3) . . ?
C5 C4 N1 119.6(3) . . ?
C9 C4 N1 117.9(3) . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 C10 122.0(3) . . ?
C6 C5 C10 120.4(3) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 C11 121.5(4) . . ?
C8 C7 C11 119.3(4) . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 117.8(3) . . ?
C8 C9 C12 120.5(4) . . ?
C4 C9 C12 121.6(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 122.3(4) . . ?
C18 C13 N2 119.4(3) . . ?
C14 C13 N2 118.3(4) . . ?
C15 C14 C13 117.8(4) . . ?
C15 C14 C19 119.9(4) . . ?
C13 C14 C19 122.3(4) . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 118.2(4) . . ?
C15 C16 C20 121.4(5) . . ?
C17 C16 C20 120.4(6) . . ?
C16 C17 C18 122.1(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C17 117.2(4) . . ?
C13 C18 C21 121.8(4) . . ?
C17 C18 C21 121.1(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 N4 103.4(3) . . ?
N3 C22 Rh1 128.3(2) . . ?
N4 C22 Rh1 128.4(3) . . ?
C24 C23 N3 106.8(3) . . ?
C24 C23 H23 126.6 . . ?
N3 C23 H23 126.6 . . ?
C23 C24 N4 107.2(3) . . ?
C23 C24 H24 126.4 . . ?
N4 C24 H24 126.4 . . ?
C26 C25 C30 122.8(4) . . ?
C26 C25 N3 118.9(4) . . ?
C30 C25 N3 118.1(4) . . ?
C25 C26 C27 117.1(4) . . ?
C25 C26 C31 122.0(4) . . ?
C27 C26 C31 120.8(4) . . ?
C28 C27 C26 122.0(4) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.6(4) . . ?
C27 C28 C32 121.7(5) . . ?
C29 C28 C32 119.7(4) . . ?
C28 C29 C30 122.3(4) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C25 117.1(4) . . ?
C29 C30 C33 120.6(4) . . ?
C25 C30 C33 122.3(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 122.2(3) . . ?
C39 C34 N4 120.1(3) . . ?
C35 C34 N4 117.7(3) . . ?
C36 C35 C34 118.3(3) . . ?
C36 C35 C40 119.8(3) . . ?
C34 C35 C40 121.9(3) . . ?
C37 C36 C35 122.0(4) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 117.9(3) . . ?
C36 C37 C41 121.4(4) . . ?
C38 C37 C41 120.7(4) . . ?
C37 C38 C39 122.9(4) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 116.8(3) . . ?
C38 C39 C42 121.0(4) . . ?
C34 C39 C42 122.2(4) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 N1 C2 110.9(3) . . ?
C1 N1 C4 124.9(3) . . ?
C2 N1 C4 124.0(3) . . ?
C1 N2 C3 110.8(3) . . ?
C1 N2 C13 124.0(3) . . ?
C3 N2 C13 125.0(3) . . ?
C22 N3 C23 111.6(3) . . ?
C22 N3 C25 126.1(3) . . ?
C23 N3 C25 122.2(3) . . ?
C22 N4 C24 111.1(3) . . ?
C22 N4 C34 125.5(3) . . ?
C24 N4 C34 123.4(3) . . ?
O2 O1 Rh1 71.9(8) . . ?
O2B O1B Rh1 71.3(10) . . ?
O1 O2 Rh1 70.4(8) . . ?
O1B O2B Rh1 70.3(15) . . ?
C22 Rh1 C1 179.03(14) . . ?
C22 Rh1 O1 90.0(3) . . ?
C1 Rh1 O1 90.9(3) . . ?
C22 Rh1 O1B 90.1(5) . . ?
C1 Rh1 O1B 89.0(5) . . ?
O1 Rh1 O1B 178.5(15) . . ?
C22 Rh1 O2 89.5(3) . . ?
C1 Rh1 O2 91.4(3) . . ?
O1 Rh1 O2 37.7(12) . . ?
O1B Rh1 O2 143.8(5) . . ?
C22 Rh1 O2B 90.5(3) . . ?
C1 Rh1 O2B 88.5(3) . . ?
O1 Rh1 O2B 140.2(5) . . ?
O1B Rh1 O2B 38(2) . . ?
O2 Rh1 O2B 177.9(17) . . ?
C22 Rh1 Cl1B 87.6(2) . . ?
C1 Rh1 Cl1B 93.4(2) . . ?
O1 Rh1 Cl1B 18.3(6) . . ?
O1B Rh1 Cl1B 163.1(9) . . ?
O2 Rh1 Cl1B 19.6(6) . . ?
O2B Rh1 Cl1B 158.3(11) . . ?
C22 Rh1 Cl1 91.05(14) . . ?
C1 Rh1 Cl1 87.99(14) . . ?
O1 Rh1 Cl1 161.0(6) . . ?
O1B Rh1 Cl1 17.5(10) . . ?
O2 Rh1 Cl1 161.3(7) . . ?
O2B Rh1 Cl1 20.9(10) . . ?
Cl1B Rh1 Cl1 178.4(2) . . ?
O3 C43 C44 107.0(13) . . ?
O3 C43 H43A 110.3 . . ?
C44 C43 H43A 110.3 . . ?
O3 C43 H43B 110.3 . . ?
C44 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
C43 O3 C46 107.3(11) . . ?
O3 C46 C45 105.5(14) . . ?
O3 C46 H46A 110.6 . . ?
C45 C46 H46A 110.6 . . ?
O3 C46 H46B 110.6 . . ?
C45 C46 H46B 110.6 . . ?
H46A C46 H46B 108.8 . . ?
C46 C45 C44 108.0(16) . . ?
C46 C45 H45A 110.1 . . ?
C44 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
C44 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C45 C44 C43 100.5(15) . . ?
C45 C44 H44A 111.7 . . ?
C43 C44 H44A 111.7 . . ?
C45 C44 H44B 111.7 . . ?
C43 C44 H44B 111.7 . . ?
H44A C44 H44B 109.4 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.5(4) . . . . ?
C9 C4 C5 C6 1.3(5) . . . . ?
N1 C4 C5 C6 -177.8(3) . . . . ?
C9 C4 C5 C10 179.9(3) . . . . ?
N1 C4 C5 C10 0.8(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C10 C5 C6 C7 -179.1(4) . . . . ?
C5 C6 C7 C8 -0.9(6) . . . . ?
C5 C6 C7 C11 176.6(4) . . . . ?
C6 C7 C8 C9 1.4(6) . . . . ?
C11 C7 C8 C9 -176.0(4) . . . . ?
C7 C8 C9 C4 -0.7(6) . . . . ?
C7 C8 C9 C12 176.2(4) . . . . ?
C5 C4 C9 C8 -0.8(5) . . . . ?
N1 C4 C9 C8 178.4(3) . . . . ?
C5 C4 C9 C12 -177.6(3) . . . . ?
N1 C4 C9 C12 1.6(5) . . . . ?
C18 C13 C14 C15 3.7(6) . . . . ?
N2 C13 C14 C15 -178.3(3) . . . . ?
C18 C13 C14 C19 -175.5(4) . . . . ?
N2 C13 C14 C19 2.4(5) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C19 C14 C15 C16 178.4(4) . . . . ?
C14 C15 C16 C17 -1.5(7) . . . . ?
C14 C15 C16 C20 178.9(5) . . . . ?
C15 C16 C17 C18 1.3(8) . . . . ?
C20 C16 C17 C18 -179.1(5) . . . . ?
C14 C13 C18 C17 -3.8(6) . . . . ?
N2 C13 C18 C17 178.2(4) . . . . ?
C14 C13 C18 C21 177.9(4) . . . . ?
N2 C13 C18 C21 0.0(6) . . . . ?
C16 C17 C18 C13 1.3(7) . . . . ?
C16 C17 C18 C21 179.5(5) . . . . ?
N3 C23 C24 N4 -0.3(5) . . . . ?
C30 C25 C26 C27 0.5(6) . . . . ?
N3 C25 C26 C27 -175.2(3) . . . . ?
C30 C25 C26 C31 -179.8(4) . . . . ?
N3 C25 C26 C31 4.6(5) . . . . ?
C25 C26 C27 C28 1.8(6) . . . . ?
C31 C26 C27 C28 -178.0(4) . . . . ?
C26 C27 C28 C29 -3.1(6) . . . . ?
C26 C27 C28 C32 176.6(4) . . . . ?
C27 C28 C29 C30 2.1(7) . . . . ?
C32 C28 C29 C30 -177.6(4) . . . . ?
C28 C29 C30 C25 0.0(6) . . . . ?
C28 C29 C30 C33 179.4(4) . . . . ?
C26 C25 C30 C29 -1.3(6) . . . . ?
N3 C25 C30 C29 174.3(3) . . . . ?
C26 C25 C30 C33 179.3(4) . . . . ?
N3 C25 C30 C33 -5.0(6) . . . . ?
C39 C34 C35 C36 -1.1(5) . . . . ?
N4 C34 C35 C36 -178.1(3) . . . . ?
C39 C34 C35 C40 177.7(3) . . . . ?
N4 C34 C35 C40 0.7(5) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C40 C35 C36 C37 -178.4(3) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C35 C36 C37 C41 179.0(3) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C41 C37 C38 C39 -179.1(4) . . . . ?
C37 C38 C39 C34 -0.4(5) . . . . ?
C37 C38 C39 C42 177.9(4) . . . . ?
C35 C34 C39 C38 1.1(5) . . . . ?
N4 C34 C39 C38 178.0(3) . . . . ?
C35 C34 C39 C42 -177.2(3) . . . . ?
N4 C34 C39 C42 -0.3(5) . . . . ?
N2 C1 N1 C2 0.0(4) . . . . ?
Rh1 C1 N1 C2 174.3(3) . . . . ?
N2 C1 N1 C4 173.9(3) . . . . ?
Rh1 C1 N1 C4 -11.8(5) . . . . ?
C3 C2 N1 C1 0.3(4) . . . . ?
C3 C2 N1 C4 -173.6(3) . . . . ?
C5 C4 N1 C1 85.5(4) . . . . ?
C9 C4 N1 C1 -93.7(4) . . . . ?
C5 C4 N1 C2 -101.4(4) . . . . ?
C9 C4 N1 C2 79.4(4) . . . . ?
N1 C1 N2 C3 -0.3(4) . . . . ?
Rh1 C1 N2 C3 -174.7(2) . . . . ?
N1 C1 N2 C13 -174.8(3) . . . . ?
Rh1 C1 N2 C13 10.8(5) . . . . ?
C2 C3 N2 C1 0.5(4) . . . . ?
C2 C3 N2 C13 174.9(3) . . . . ?
C18 C13 N2 C1 -110.3(4) . . . . ?
C14 C13 N2 C1 71.7(4) . . . . ?
C18 C13 N2 C3 76.0(5) . . . . ?
C14 C13 N2 C3 -102.0(4) . . . . ?
N4 C22 N3 C23 -0.3(4) . . . . ?
Rh1 C22 N3 C23 179.3(3) . . . . ?
N4 C22 N3 C25 -177.1(4) . . . . ?
Rh1 C22 N3 C25 2.5(6) . . . . ?
C24 C23 N3 C22 0.4(5) . . . . ?
C24 C23 N3 C25 177.3(4) . . . . ?
C26 C25 N3 C22 -101.5(4) . . . . ?
C30 C25 N3 C22 82.7(5) . . . . ?
C26 C25 N3 C23 82.0(5) . . . . ?
C30 C25 N3 C23 -93.8(5) . . . . ?
N3 C22 N4 C24 0.2(4) . . . . ?
Rh1 C22 N4 C24 -179.5(3) . . . . ?
N3 C22 N4 C34 178.8(3) . . . . ?
Rh1 C22 N4 C34 -0.9(5) . . . . ?
C23 C24 N4 C22 0.1(5) . . . . ?
C23 C24 N4 C34 -178.6(4) . . . . ?
C39 C34 N4 C22 82.6(5) . . . . ?
C35 C34 N4 C22 -100.3(4) . . . . ?
C39 C34 N4 C24 -98.9(4) . . . . ?
C35 C34 N4 C24 78.1(5) . . . . ?
N3 C22 Rh1 C1 -115(8) . . . . ?
N4 C22 Rh1 C1 65(8) . . . . ?
N3 C22 Rh1 O1 89.9(7) . . . . ?
N4 C22 Rh1 O1 -90.6(7) . . . . ?
N3 C22 Rh1 O1B -91.6(10) . . . . ?
N4 C22 Rh1 O1B 87.9(10) . . . . ?
N3 C22 Rh1 O2 52.2(7) . . . . ?
N4 C22 Rh1 O2 -128.2(7) . . . . ?
N3 C22 Rh1 O2B -129.9(11) . . . . ?
N4 C22 Rh1 O2B 49.6(11) . . . . ?
N3 C22 Rh1 Cl1B 71.7(4) . . . . ?
N4 C22 Rh1 Cl1B -108.8(4) . . . . ?
N3 C22 Rh1 Cl1 -109.1(3) . . . . ?
N4 C22 Rh1 Cl1 70.5(3) . . . . ?
N1 C1 Rh1 C22 -104(8) . . . . ?
N2 C1 Rh1 C22 69(8) . . . . ?
N1 C1 Rh1 O1 52.0(6) . . . . ?
N2 C1 Rh1 O1 -135.0(6) . . . . ?
N1 C1 Rh1 O1B -126.6(10) . . . . ?
N2 C1 Rh1 O1B 46.5(10) . . . . ?
N1 C1 Rh1 O2 89.6(7) . . . . ?
N2 C1 Rh1 O2 -97.3(7) . . . . ?
N1 C1 Rh1 O2B -88.2(11) . . . . ?
N2 C1 Rh1 O2B 84.8(11) . . . . ?
N1 C1 Rh1 Cl1B 70.1(3) . . . . ?
N2 C1 Rh1 Cl1B -116.8(3) . . . . ?
N1 C1 Rh1 Cl1 -109.1(3) . . . . ?
N2 C1 Rh1 Cl1 64.0(3) . . . . ?
O2 O1 Rh1 C22 -89.3(7) . . . . ?
O2 O1 Rh1 C1 91.1(7) . . . . ?
O2 O1 Rh1 O1B 179(100) . . . . ?
O2 O1 Rh1 O2B 180.0(7) . . . . ?
O2 O1 Rh1 Cl1B -6.9(9) . . . . ?
O2 O1 Rh1 Cl1 177.7(6) . . . . ?
O2B O1B Rh1 C22 -90.8(9) . . . . ?
O2B O1B Rh1 C1 88.9(9) . . . . ?
O2B O1B Rh1 O1 1(23) . . . . ?
O2B O1B Rh1 O2 180.0(7) . . . . ?
O2B O1B Rh1 Cl1B -172.6(11) . . . . ?
O2B O1B Rh1 Cl1 2.4(11) . . . . ?
O1 O2 Rh1 C22 90.6(7) . . . . ?
O1 O2 Rh1 C1 -89.7(7) . . . . ?
O1 O2 Rh1 O1B -180.0(9) . . . . ?
O1 O2 Rh1 O2B -1(12) . . . . ?
O1 O2 Rh1 Cl1B 6.4(9) . . . . ?
O1 O2 Rh1 Cl1 -177.6(6) . . . . ?
O1B O2B Rh1 C22 89.5(10) . . . . ?
O1B O2B Rh1 C1 -90.3(10) . . . . ?
O1B O2B Rh1 O1 -180.0(9) . . . . ?
O1B O2B Rh1 O2 -179(100) . . . . ?
O1B O2B Rh1 Cl1B 174.2(8) . . . . ?
O1B O2B Rh1 Cl1 -2.1(9) . . . . ?
C44 C43 O3 C46 33.5(15) . . . . ?
C43 O3 C46 C45 -34.3(15) . . . . ?
O3 C46 C45 C44 21.5(18) . . . . ?
C46 C45 C44 C43 -2(2) . . . . ?
O3 C43 C44 C45 -18.5(18) . . . . ?
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.43
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.075