#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/86/4068645.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4068645
loop_
_publ_author_name
'Blacker, A. John'
'Duckett, Simon B.'
'Grace, Jake'
'Perutz, Robin N.'
'Whitwood, Adrian C.'
_publ_section_title
;
 Reactivity, Structures, and NMR Spectroscopy of Half-Sandwich
 Pentamethylcyclopentadienyl Rhodium Amido Complexes Relevant to Transfer
 Hydrogenation
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1435
_journal_paper_doi               10.1021/om8009969
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C30 H35 F N2 O3 Rh S, 0.5(C7 H7), C F3 O3 S'
_chemical_formula_sum            'C34.5 H38.5 F4 N2 O6 Rh S2'
_chemical_formula_weight         820.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.266(7)
_cell_angle_beta                 113.603(7)
_cell_angle_gamma                97.270(7)
_cell_formula_units_Z            2
_cell_length_a                   12.286(5)
_cell_length_b                   12.454(5)
_cell_length_c                   13.377(5)
_cell_measurement_reflns_used    5934
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.72
_cell_volume                     1719.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23383
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.78
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             841
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8538
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0422P)²+1.5765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                7779
_reflns_number_total             8538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8009969_si_001.cif
_cod_data_source_block           rnp0609m
_cod_original_formula_sum        'C34.50 H38.50 F4 N2 O6 Rh S2'
_cod_database_code               4068645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.7080(2) 0.7714(2) 0.25902(19) 0.0211(4) Uani 1 1 d . . .
C2 C 0.6628(2) 0.85188(19) 0.3231(2) 0.0228(4) Uani 1 1 d . . .
C3 C 0.6876(2) 0.8358(2) 0.4309(2) 0.0258(5) Uani 1 1 d . . .
C4 C 0.7507(2) 0.7459(2) 0.4349(2) 0.0251(5) Uani 1 1 d . . .
C5 C 0.7630(2) 0.7073(2) 0.3298(2) 0.0233(4) Uani 1 1 d . . .
C6 C 0.7113(2) 0.7648(2) 0.1472(2) 0.0310(5) Uani 1 1 d . . .
H6A H 0.7887 0.8180 0.1656 0.047 Uiso 1 1 calc R . .
H6B H 0.6410 0.7874 0.0995 0.047 Uiso 1 1 calc R . .
H6C H 0.7064 0.6844 0.1028 0.047 Uiso 1 1 calc R . .
C7 C 0.6041(3) 0.9401(2) 0.2851(3) 0.0362(6) Uani 1 1 d . . .
H7A H 0.5580 0.9660 0.3285 0.054 Uiso 1 1 calc R . .
H7B H 0.5473 0.9047 0.2002 0.054 Uiso 1 1 calc R . .
H7C H 0.6683 1.0075 0.3015 0.054 Uiso 1 1 calc R . .
C8 C 0.6617(3) 0.9033(3) 0.5276(3) 0.0419(7) Uani 1 1 d . . .
H8A H 0.7362 0.9662 0.5889 0.063 Uiso 1 1 calc R . .
H8B H 0.6378 0.8507 0.5617 0.063 Uiso 1 1 calc R . .
H8C H 0.5942 0.9371 0.4955 0.063 Uiso 1 1 calc R . .
C9 C 0.8027(3) 0.7040(3) 0.5331(2) 0.0403(7) Uani 1 1 d . . .
H9A H 0.7728 0.6184 0.5020 0.060 Uiso 1 1 calc R . .
H9B H 0.7763 0.7380 0.5926 0.060 Uiso 1 1 calc R . .
H9C H 0.8933 0.7281 0.5692 0.060 Uiso 1 1 calc R . .
C10 C 0.8214(2) 0.6132(3) 0.2984(3) 0.0369(6) Uani 1 1 d . . .
H10A H 0.9102 0.6398 0.3533 0.055 Uiso 1 1 calc R . .
H10B H 0.8095 0.5955 0.2177 0.055 Uiso 1 1 calc R . .
H10C H 0.7830 0.5426 0.3037 0.055 Uiso 1 1 calc R . .
C11 C 0.3590(2) 0.6837(2) 0.3419(2) 0.0258(5) Uani 1 1 d . . .
H11 H 0.3983 0.7702 0.3811 0.031 Uiso 1 1 calc R . .
C12 C 0.2900(2) 0.6518(2) 0.2087(2) 0.0252(5) Uani 1 1 d . . .
H12 H 0.2451 0.5663 0.1687 0.030 Uiso 1 1 calc R . .
C13 C 0.2782(2) 0.6512(2) 0.3962(2) 0.0268(5) Uani 1 1 d . . .
C14 C 0.3144(3) 0.7239(3) 0.5116(3) 0.0369(6) Uani 1 1 d . . .
H14 H 0.3843 0.7906 0.5509 0.044 Uiso 1 1 calc R . .
C15 C 0.2495(3) 0.7000(3) 0.5699(3) 0.0418(7) Uani 1 1 d . . .
H15 H 0.2756 0.7498 0.6493 0.050 Uiso 1 1 calc R . .
C16 C 0.1466(3) 0.6038(3) 0.5131(2) 0.0339(6) Uani 1 1 d . . .
H16 H 0.1014 0.5885 0.5530 0.041 Uiso 1 1 calc R . .
C17 C 0.1099(2) 0.5302(2) 0.3984(2) 0.0296(5) Uani 1 1 d . . .
H17 H 0.0393 0.4642 0.3592 0.036 Uiso 1 1 calc R . .
C18 C 0.1768(2) 0.5529(2) 0.3402(2) 0.0286(5) Uani 1 1 d . . .
H18 H 0.1529 0.5011 0.2620 0.034 Uiso 1 1 calc R . .
C19 C 0.1969(2) 0.7217(2) 0.17748(19) 0.0211(4) Uani 1 1 d . . .
C20 C 0.2311(2) 0.8401(2) 0.19729(19) 0.0230(4) Uani 1 1 d . . .
H20 H 0.3163 0.8822 0.2380 0.028 Uiso 1 1 calc R . .
C21 C 0.1431(2) 0.8969(2) 0.1587(2) 0.0283(5) Uani 1 1 d . . .
H21 H 0.1677 0.9777 0.1730 0.034 Uiso 1 1 calc R . .
C22 C 0.0185(2) 0.8361(2) 0.0990(2) 0.0318(5) Uani 1 1 d . . .
H22 H -0.0422 0.8749 0.0714 0.038 Uiso 1 1 calc R . .
C23 C -0.0173(2) 0.7189(2) 0.0797(2) 0.0315(5) Uani 1 1 d . . .
H23 H -0.1026 0.6771 0.0394 0.038 Uiso 1 1 calc R . .
C24 C 0.0718(2) 0.6628(2) 0.1194(2) 0.0267(5) Uani 1 1 d . . .
H24 H 0.0468 0.5825 0.1066 0.032 Uiso 1 1 calc R . .
C25 C 0.2719(2) 0.70435(19) -0.03820(18) 0.0198(4) Uani 1 1 d . . .
C26 C 0.1448(2) 0.6887(2) -0.0897(2) 0.0277(5) Uani 1 1 d . . .
H26 H 0.0914 0.6256 -0.0909 0.033 Uiso 1 1 calc R . .
C27 C 0.0964(3) 0.7658(3) -0.1395(2) 0.0356(6) Uani 1 1 d . . .
H27 H 0.0099 0.7570 -0.1744 0.043 Uiso 1 1 calc R . .
C28 C 0.1762(3) 0.8547(3) -0.1371(2) 0.0393(7) Uani 1 1 d . . .
C29 C 0.3008(3) 0.8699(2) -0.0910(3) 0.0389(6) Uani 1 1 d . . .
H29 H 0.3529 0.9313 -0.0934 0.047 Uiso 1 1 calc R . .
C30 C 0.3497(2) 0.7932(2) -0.0404(2) 0.0285(5) Uani 1 1 d . . .
H30 H 0.4362 0.8018 -0.0074 0.034 Uiso 1 1 calc R . .
F1 F 0.1299(2) 0.93165(18) -0.18368(17) 0.0610(6) Uani 1 1 d . . .
H3A H 0.531(3) 0.480(3) 0.133(3) 0.043(10) Uiso 1 1 d . . .
H3B H 0.466(4) 0.451(4) 0.172(4) 0.057(12) Uiso 1 1 d . . .
H1A H 0.427(3) 0.548(3) 0.332(2) 0.023(7) Uiso 1 1 d . . .
H1B H 0.499(3) 0.646(3) 0.438(3) 0.034(8) Uiso 1 1 d . . .
N1 N 0.46064(18) 0.62370(18) 0.36376(17) 0.0192(4) Uani 1 1 d . . .
N2 N 0.38759(18) 0.67564(17) 0.17075(16) 0.0200(4) Uani 1 1 d . . .
O1 O 0.23682(17) 0.50569(15) -0.01814(16) 0.0318(4) Uani 1 1 d . . .
O2 O 0.44173(16) 0.60071(15) 0.01076(14) 0.0246(3) Uani 1 1 d . . .
O3 O 0.52849(17) 0.49214(14) 0.18927(15) 0.0218(3) Uani 1 1 d . . .
Rh1 Rh 0.569083(15) 0.677403(13) 0.287114(13) 0.01531(6) Uani 1 1 d . . .
S1 S 0.33637(5) 0.61121(4) 0.03223(4) 0.01832(11) Uani 1 1 d . . .
C31A C 0.3825(3) 0.1772(2) 0.1702(2) 0.0256(6) Uani 0.855(2) 1 d P A 1
F2A F 0.3990(2) 0.0962(2) 0.2164(2) 0.0411(5) Uani 0.855(2) 1 d P A 1
F3A F 0.3040(4) 0.1230(4) 0.0547(3) 0.0453(8) Uani 0.855(2) 1 d P A 1
F4A F 0.4903(2) 0.2261(2) 0.1795(2) 0.0417(6) Uani 0.855(2) 1 d P A 1
O4A O 0.2003(5) 0.2183(6) 0.2108(5) 0.0263(9) Uani 0.855(2) 1 d P A 1
O5A O 0.4133(4) 0.3282(4) 0.3673(3) 0.0321(8) Uani 0.855(2) 1 d P A 1
O6A O 0.3252(2) 0.3714(2) 0.1904(2) 0.0285(5) Uani 0.855(2) 1 d P A 1
S2A S 0.32314(6) 0.28521(5) 0.24262(6) 0.01839(18) Uani 0.855(2) 1 d P A 1
C31B C 0.286(2) 0.2304(15) 0.1609(19) 0.040(5) Uani 0.145(2) 1 d PU A 2
F2B F 0.2756(15) 0.3267(14) 0.1326(15) 0.044(3) Uani 0.145(2) 1 d PU A 2
F3B F 0.265(2) 0.138(2) 0.064(2) 0.059(7) Uani 0.145(2) 1 d PU A 2
F4B F 0.208(4) 0.205(4) 0.189(3) 0.045(9) Uani 0.145(2) 1 d PU A 2
O4B O 0.5168(14) 0.2859(17) 0.2237(16) 0.034(3) Uani 0.145(2) 1 d P A 2
O5B O 0.4297(19) 0.1459(18) 0.285(2) 0.051(5) Uani 0.145(2) 1 d P A 2
O6B O 0.428(3) 0.351(3) 0.352(3) 0.043(7) Uani 0.145(2) 1 d P A 2
S2B S 0.4365(4) 0.2600(4) 0.2738(4) 0.0305(12) Uani 0.145(2) 1 d P A 2
C32 C 0.0471(3) 0.9179(3) 0.4468(3) 0.0580(10) Uani 1 1 d . . .
C33 C 0.0461(3) 0.9249(4) 0.5525(3) 0.0617(11) Uani 1 1 d . . .
H33 H 0.0779 0.8729 0.5885 0.074 Uiso 1 1 calc R . .
C34 C -0.0002(3) 1.0060(4) 0.6049(3) 0.0578(10) Uani 1 1 d . . .
H34 H 0.0000 1.0101 0.6770 0.069 Uiso 1 1 calc R . .
C35 C 0.0904(6) 0.8426(5) 0.3988(5) 0.0321(11) Uani 0.50 1 d P . .
H35A H 0.0415 0.8132 0.3128 0.048 Uiso 0.50 1 calc PR . .
H35B H 0.0865 0.7773 0.4251 0.048 Uiso 0.50 1 calc PR . .
H35C H 0.1767 0.8791 0.4216 0.048 Uiso 0.50 1 calc PR . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C2 C1 C5 107.05(19) . .
C2 C1 C6 126.8(2) . .
C5 C1 C6 125.8(2) . .
C2 C1 Rh1 69.52(12) . .
C5 C1 Rh1 70.69(13) . .
C6 C1 Rh1 130.21(16) . .
C3 C2 C1 108.5(2) . .
C3 C2 C7 126.1(2) . .
C1 C2 C7 125.4(2) . .
C3 C2 Rh1 69.57(13) . .
C1 C2 Rh1 71.55(13) . .
C7 C2 Rh1 126.41(17) . .
C2 C3 C4 107.76(19) . .
C2 C3 C8 127.5(3) . .
C4 C3 C8 124.6(2) . .
C2 C3 Rh1 71.19(13) . .
C4 C3 Rh1 71.20(13) . .
C8 C3 Rh1 126.01(17) . .
C5 C4 C3 107.7(2) . .
C5 C4 C9 124.5(2) . .
C3 C4 C9 127.7(2) . .
C5 C4 Rh1 71.67(13) . .
C3 C4 Rh1 69.26(13) . .
C9 C4 Rh1 127.58(18) . .
C4 C5 C1 109.0(2) . .
C4 C5 C10 124.8(2) . .
C1 C5 C10 126.2(2) . .
C4 C5 Rh1 69.87(13) . .
C1 C5 Rh1 70.59(12) . .
C10 C5 Rh1 124.56(17) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
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 . .
N1 C11 C13 110.51(19) . .
N1 C11 C12 106.93(18) . .
C13 C11 C12 114.7(2) . .
N1 C11 H11 108.2 . .
C13 C11 H11 108.2 . .
C12 C11 H11 108.2 . .
N2 C12 C19 111.81(18) . .
N2 C12 C11 106.16(19) . .
C19 C12 C11 111.58(19) . .
N2 C12 H12 109.1 . .
C19 C12 H12 109.1 . .
C11 C12 H12 109.1 . .
C14 C13 C18 119.2(2) . .
C14 C13 C11 116.0(2) . .
C18 C13 C11 124.7(2) . .
C15 C14 C13 120.5(3) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 120.3(3) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 119.9(2) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 119.8(2) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C13 C18 C17 120.2(2) . .
C13 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C24 C19 C20 118.3(2) . .
C24 C19 C12 118.3(2) . .
C20 C19 C12 123.3(2) . .
C21 C20 C19 121.0(2) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 120.0(2) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 119.9(2) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C24 119.7(2) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C23 C24 C19 121.2(2) . .
C23 C24 H24 119.4 . .
C19 C24 H24 119.4 . .
C30 C25 C26 120.5(2) . .
C30 C25 S1 119.14(18) . .
C26 C25 S1 120.36(18) . .
C27 C26 C25 119.6(2) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C28 C27 C26 118.4(3) . .
C28 C27 H27 120.8 . .
C26 C27 H27 120.8 . .
F1 C28 C29 117.9(3) . .
F1 C28 C27 118.8(3) . .
C29 C28 C27 123.4(2) . .
C28 C29 C30 118.4(3) . .
C28 C29 H29 120.8 . .
C30 C29 H29 120.8 . .
C25 C30 C29 119.7(2) . .
C25 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C11 N1 Rh1 107.28(13) . .
C11 N1 H1A 108.4(19) . .
Rh1 N1 H1A 112.0(18) . .
C11 N1 H1B 104(2) . .
Rh1 N1 H1B 114(2) . .
H1A N1 H1B 110(3) . .
C12 N2 S1 111.97(15) . .
C12 N2 Rh1 115.25(14) . .
S1 N2 Rh1 118.94(10) . .
Rh1 O3 H3A 113(3) . .
Rh1 O3 H3B 119(3) . .
H3A O3 H3B 104(4) . .
C3 Rh1 N1 97.91(9) . .
C3 Rh1 C2 39.24(9) . .
N1 Rh1 C2 128.00(8) . .
C3 Rh1 N2 118.64(9) . .
N1 Rh1 N2 77.61(8) . .
C2 Rh1 N2 97.44(8) . .
C3 Rh1 C4 39.54(10) . .
N1 Rh1 C4 101.49(9) . .
C2 Rh1 C4 65.58(9) . .
N2 Rh1 C4 158.16(9) . .
C3 Rh1 O3 151.17(9) . .
N1 Rh1 O3 85.24(7) . .
C2 Rh1 O3 146.75(8) . .
N2 Rh1 O3 90.08(7) . .
C4 Rh1 O3 111.68(8) . .
C3 Rh1 C1 65.73(9) . .
N1 Rh1 C1 163.57(8) . .
C2 Rh1 C1 38.93(8) . .
N2 Rh1 C1 110.76(8) . .
C4 Rh1 C1 65.30(9) . .
O3 Rh1 C1 108.30(8) . .
C3 Rh1 C5 65.24(9) . .
N1 Rh1 C5 134.58(8) . .
C2 Rh1 C5 64.84(9) . .
N2 Rh1 C5 147.80(8) . .
C4 Rh1 C5 38.46(9) . .
O3 Rh1 C5 92.16(8) . .
C1 Rh1 C5 38.72(9) . .
O1 S1 O2 117.12(11) . .
O1 S1 N2 112.62(10) . .
O2 S1 N2 107.48(10) . .
O1 S1 C25 105.47(11) . .
O2 S1 C25 104.69(10) . .
N2 S1 C25 108.91(10) . .
F4A C31A F2A 107.4(3) . .
F4A C31A F3A 107.2(3) . .
F2A C31A F3A 108.0(3) . .
F4A C31A S2A 111.8(2) . .
F2A C31A S2A 111.5(2) . .
F3A C31A S2A 110.8(2) . .
O6A S2A O4A 114.8(3) . .
O6A S2A O5A 113.5(2) . .
O4A S2A O5A 116.0(3) . .
O6A S2A C31A 103.13(14) . .
O4A S2A C31A 103.5(3) . .
O5A S2A C31A 103.6(2) . .
F4B C31B F3B 107(2) . .
F4B C31B F2B 110(3) . .
F3B C31B F2B 109(2) . .
F4B C31B S2B 112(2) . .
F3B C31B S2B 109.9(18) . .
F2B C31B S2B 108.9(14) . .
O6B S2B O4B 117.1(13) . .
O6B S2B O5B 121.4(12) . .
O4B S2B O5B 113.2(11) . .
O6B S2B C31B 95.0(16) . .
O4B S2B C31B 104.5(10) . .
O5B S2B C31B 99.8(10) . .
C35 C32 C34 120.6(4) . 2_576
C35 C32 C33 120.4(4) . .
C34 C32 C33 119.0(4) 2_576 .
C34 C33 C32 120.8(4) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C32 120.2(4) . 2_576
C33 C34 H34 119.9 . .
C32 C34 H34 119.9 2_576 .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.435(3) .
C1 C5 1.437(3) .
C1 C6 1.491(3) .
C1 Rh1 2.167(2) .
C2 C3 1.430(3) .
C2 C7 1.492(3) .
C2 Rh1 2.140(2) .
C3 C4 1.442(4) .
C3 C8 1.494(3) .
C3 Rh1 2.119(2) .
C4 C5 1.421(3) .
C4 C9 1.492(3) .
C4 Rh1 2.145(2) .
C5 C10 1.492(3) .
C5 Rh1 2.168(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 N1 1.508(3) .
C11 C13 1.526(3) .
C11 C12 1.529(3) .
C11 H11 1.0000 .
C12 N2 1.507(3) .
C12 C19 1.525(3) .
C12 H12 1.0000 .
C13 C14 1.385(4) .
C13 C18 1.391(4) .
C14 C15 1.380(4) .
C14 H14 0.9500 .
C15 C16 1.385(4) .
C15 H15 0.9500 .
C16 C17 1.380(4) .
C16 H16 0.9500 .
C17 C18 1.395(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.388(3) .
C19 C20 1.394(3) .
C20 C21 1.378(3) .
C20 H20 0.9500 .
C21 C22 1.387(4) .
C21 H21 0.9500 .
C22 C23 1.383(4) .
C22 H22 0.9500 .
C23 C24 1.384(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.384(3) .
C25 C26 1.389(3) .
C25 S1 1.773(2) .
C26 C27 1.388(4) .
C26 H26 0.9500 .
C27 C28 1.366(5) .
C27 H27 0.9500 .
C28 F1 1.356(3) .
C28 C29 1.364(5) .
C29 C30 1.391(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
N1 Rh1 2.1328(19) .
N1 H1A 0.87(3) .
N1 H1B 0.85(3) .
N2 S1 1.5905(19) .
N2 Rh1 2.141(2) .
O1 S1 1.4437(18) .
O2 S1 1.4468(17) .
O3 Rh1 2.1631(18) .
O3 H3A 0.73(4) .
O3 H3B 0.77(4) .
C31A F4A 1.326(4) .
C31A F2A 1.328(4) .
C31A F3A 1.339(5) .
C31A S2A 1.822(3) .
O4A S2A 1.453(5) .
O5A S2A 1.462(4) .
O6A S2A 1.447(3) .
C31B F4B 1.21(4) .
C31B F3B 1.36(3) .
C31B F2B 1.37(2) .
C31B S2B 1.76(3) .
O4B S2B 1.450(15) .
O5B S2B 1.466(17) .
O6B S2B 1.34(3) .
C32 C35 1.272(6) .
C32 C34 1.384(5) 2_576
C32 C33 1.395(5) .
C33 C34 1.371(6) .
C33 H33 0.9500 .
C34 C32 1.384(5) 2_576
C34 H34 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O6B 0.85(3) 2.58(4) 3.39(2) 161(3) 2_666
N1 H1B O5A 0.85(3) 2.28(3) 3.118(4) 169(3) 2_666
N1 H1A O6B 0.87(3) 2.55(4) 3.32(3) 147(3) .
N1 H1A O6A 0.87(3) 2.22(3) 3.046(3) 158(3) .
O3 H3B F2B 0.77(4) 2.40(5) 3.169(16) 176(4) .
O3 H3B O6A 0.77(4) 2.02(4) 2.755(3) 159(4) .
O3 H3A O2 0.73(4) 2.57(4) 2.985(2) 118(3) .
O3 H3A O2 0.73(4) 2.07(4) 2.772(2) 160(4) 2_665
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_4
C5 C1 C2 C3 -1.1(2) . .
C6 C1 C2 C3 -174.5(2) . .
Rh1 C1 C2 C3 60.01(16) . .
C5 C1 C2 C7 176.9(2) . .
C6 C1 C2 C7 3.5(4) . .
Rh1 C1 C2 C7 -122.0(2) . .
C5 C1 C2 Rh1 -61.07(15) . .
C6 C1 C2 Rh1 125.5(2) . .
C1 C2 C3 C4 0.9(3) . .
C7 C2 C3 C4 -177.0(2) . .
Rh1 C2 C3 C4 62.18(16) . .
C1 C2 C3 C8 177.3(2) . .
C7 C2 C3 C8 -0.6(4) . .
Rh1 C2 C3 C8 -121.4(3) . .
C1 C2 C3 Rh1 -61.25(16) . .
C7 C2 C3 Rh1 120.8(2) . .
C2 C3 C4 C5 -0.4(3) . .
C8 C3 C4 C5 -177.0(2) . .
Rh1 C3 C4 C5 61.73(16) . .
C2 C3 C4 C9 175.7(2) . .
C8 C3 C4 C9 -0.8(4) . .
Rh1 C3 C4 C9 -122.1(3) . .
C2 C3 C4 Rh1 -62.17(16) . .
C8 C3 C4 Rh1 121.3(2) . .
C3 C4 C5 C1 -0.2(3) . .
C9 C4 C5 C1 -176.5(2) . .
Rh1 C4 C5 C1 59.98(16) . .
C3 C4 C5 C10 -178.9(2) . .
C9 C4 C5 C10 4.7(4) . .
Rh1 C4 C5 C10 -118.8(2) . .
C3 C4 C5 Rh1 -60.19(16) . .
C9 C4 C5 Rh1 123.5(2) . .
C2 C1 C5 C4 0.8(3) . .
C6 C1 C5 C4 174.3(2) . .
Rh1 C1 C5 C4 -59.53(16) . .
C2 C1 C5 C10 179.5(2) . .
C6 C1 C5 C10 -7.0(4) . .
Rh1 C1 C5 C10 119.2(2) . .
C2 C1 C5 Rh1 60.32(15) . .
C6 C1 C5 Rh1 -126.2(2) . .
N1 C11 C12 N2 -49.6(2) . .
C13 C11 C12 N2 -172.53(19) . .
N1 C11 C12 C19 -171.68(18) . .
C13 C11 C12 C19 65.4(3) . .
N1 C11 C13 C14 90.3(3) . .
C12 C11 C13 C14 -148.7(2) . .
N1 C11 C13 C18 -86.6(3) . .
C12 C11 C13 C18 34.3(3) . .
C18 C13 C14 C15 -0.9(4) . .
C11 C13 C14 C15 -178.1(3) . .
C13 C14 C15 C16 -0.7(5) . .
C14 C15 C16 C17 1.2(5) . .
C15 C16 C17 C18 0.1(4) . .
C14 C13 C18 C17 2.2(4) . .
C11 C13 C18 C17 179.0(2) . .
C16 C17 C18 C13 -1.8(4) . .
N2 C12 C19 C24 130.6(2) . .
C11 C12 C19 C24 -110.7(2) . .
N2 C12 C19 C20 -45.0(3) . .
C11 C12 C19 C20 73.7(3) . .
C24 C19 C20 C21 -0.9(3) . .
C12 C19 C20 C21 174.6(2) . .
C19 C20 C21 C22 -0.1(4) . .
C20 C21 C22 C23 0.9(4) . .
C21 C22 C23 C24 -0.5(4) . .
C22 C23 C24 C19 -0.6(4) . .
C20 C19 C24 C23 1.3(3) . .
C12 C19 C24 C23 -174.5(2) . .
C30 C25 C26 C27 -2.6(3) . .
S1 C25 C26 C27 176.93(18) . .
C25 C26 C27 C28 0.7(4) . .
C26 C27 C28 F1 -178.8(2) . .
C26 C27 C28 C29 1.8(4) . .
F1 C28 C29 C30 178.4(2) . .
C27 C28 C29 C30 -2.2(4) . .
C26 C25 C30 C29 2.2(4) . .
S1 C25 C30 C29 -177.3(2) . .
C28 C29 C30 C25 0.1(4) . .
C13 C11 N1 Rh1 -179.02(16) . .
C12 C11 N1 Rh1 55.5(2) . .
C19 C12 N2 S1 -75.9(2) . .
C11 C12 N2 S1 162.25(16) . .
C19 C12 N2 Rh1 144.05(16) . .
C11 C12 N2 Rh1 22.1(2) . .
C2 C3 Rh1 N1 -144.35(13) . .
C4 C3 Rh1 N1 98.50(13) . .
C8 C3 Rh1 N1 -21.1(3) . .
C4 C3 Rh1 C2 -117.16(19) . .
C8 C3 Rh1 C2 123.2(3) . .
C2 C3 Rh1 N2 -64.19(15) . .
C4 C3 Rh1 N2 178.65(12) . .
C8 C3 Rh1 N2 59.0(3) . .
C2 C3 Rh1 C4 117.16(19) . .
C8 C3 Rh1 C4 -119.6(3) . .
C2 C3 Rh1 O3 121.15(18) . .
C4 C3 Rh1 O3 4.0(2) . .
C8 C3 Rh1 O3 -115.6(3) . .
C2 C3 Rh1 C1 37.16(13) . .
C4 C3 Rh1 C1 -79.99(14) . .
C8 C3 Rh1 C1 160.4(3) . .
C2 C3 Rh1 C5 79.90(14) . .
C4 C3 Rh1 C5 -37.26(13) . .
C8 C3 Rh1 C5 -156.9(3) . .
C11 N1 Rh1 C3 84.78(16) . .
C11 N1 Rh1 C2 56.88(18) . .
C11 N1 Rh1 N2 -32.93(14) . .
C11 N1 Rh1 C4 124.76(15) . .
C11 N1 Rh1 O3 -124.05(15) . .
C11 N1 Rh1 C1 89.7(3) . .
C11 N1 Rh1 C5 147.61(14) . .
C1 C2 Rh1 C3 118.8(2) . .
C7 C2 Rh1 C3 -120.4(3) . .
C3 C2 Rh1 N1 47.11(17) . .
C1 C2 Rh1 N1 165.90(12) . .
C7 C2 Rh1 N1 -73.3(2) . .
C3 C2 Rh1 N2 127.18(14) . .
C1 C2 Rh1 N2 -114.03(13) . .
C7 C2 Rh1 N2 6.8(2) . .
C3 C2 Rh1 C4 -38.47(14) . .
C1 C2 Rh1 C4 80.32(15) . .
C7 C2 Rh1 C4 -158.9(2) . .
C3 C2 Rh1 O3 -131.18(16) . .
C1 C2 Rh1 O3 -12.4(2) . .
C7 C2 Rh1 O3 108.4(2) . .
C3 C2 Rh1 C1 -118.8(2) . .
C7 C2 Rh1 C1 120.8(3) . .
C3 C2 Rh1 C5 -81.00(15) . .
C1 C2 Rh1 C5 37.79(13) . .
C7 C2 Rh1 C5 158.6(2) . .
C12 N2 Rh1 C3 -86.60(17) . .
S1 N2 Rh1 C3 136.22(12) . .
C12 N2 Rh1 N1 5.72(15) . .
S1 N2 Rh1 N1 -131.46(13) . .
C12 N2 Rh1 C2 -121.66(16) . .
S1 N2 Rh1 C2 101.17(13) . .
C12 N2 Rh1 C4 -84.3(3) . .
S1 N2 Rh1 C4 138.52(19) . .
C12 N2 Rh1 O3 90.83(15) . .
S1 N2 Rh1 O3 -46.35(12) . .
C12 N2 Rh1 C1 -159.52(15) . .
S1 N2 Rh1 C1 63.30(14) . .
C12 N2 Rh1 C5 -175.00(16) . .
S1 N2 Rh1 C5 47.8(2) . .
C5 C4 Rh1 C3 -117.88(19) . .
C9 C4 Rh1 C3 122.3(3) . .
C5 C4 Rh1 N1 153.60(14) . .
C3 C4 Rh1 N1 -88.52(14) . .
C9 C4 Rh1 N1 33.7(3) . .
C5 C4 Rh1 C2 -79.69(15) . .
C3 C4 Rh1 C2 38.18(13) . .
C9 C4 Rh1 C2 160.5(3) . .
C5 C4 Rh1 N2 -121.1(2) . .
C3 C4 Rh1 N2 -3.2(3) . .
C9 C4 Rh1 N2 119.1(3) . .
C5 C4 Rh1 O3 64.19(15) . .
C3 C4 Rh1 O3 -177.93(12) . .
C9 C4 Rh1 O3 -55.7(3) . .
C5 C4 Rh1 C1 -36.71(14) . .
C3 C4 Rh1 C1 81.17(14) . .
C9 C4 Rh1 C1 -156.6(3) . .
C3 C4 Rh1 C5 117.88(19) . .
C9 C4 Rh1 C5 -119.9(3) . .
C2 C1 Rh1 C3 -37.45(14) . .
C5 C1 Rh1 C3 80.10(15) . .
C6 C1 Rh1 C3 -158.8(3) . .
C2 C1 Rh1 N1 -42.7(3) . .
C5 C1 Rh1 N1 74.8(3) . .
C6 C1 Rh1 N1 -164.1(2) . .
C5 C1 Rh1 C2 117.55(19) . .
C6 C1 Rh1 C2 -121.4(3) . .
C2 C1 Rh1 N2 75.59(14) . .
C5 C1 Rh1 N2 -166.86(12) . .
C6 C1 Rh1 N2 -45.8(2) . .
C2 C1 Rh1 C4 -81.09(15) . .
C5 C1 Rh1 C4 36.46(13) . .
C6 C1 Rh1 C4 157.5(3) . .
C2 C1 Rh1 O3 172.88(13) . .
C5 C1 Rh1 O3 -69.57(14) . .
C6 C1 Rh1 O3 51.5(2) . .
C2 C1 Rh1 C5 -117.55(19) . .
C6 C1 Rh1 C5 121.1(3) . .
C4 C5 Rh1 C3 38.29(14) . .
C1 C5 Rh1 C3 -81.46(15) . .
C10 C5 Rh1 C3 157.3(2) . .
C4 C5 Rh1 N1 -37.72(19) . .
C1 C5 Rh1 N1 -157.47(13) . .
C10 C5 Rh1 N1 81.3(2) . .
C4 C5 Rh1 C2 81.77(15) . .
C1 C5 Rh1 C2 -37.99(13) . .
C10 C5 Rh1 C2 -159.2(2) . .
C4 C5 Rh1 N2 143.27(16) . .
C1 C5 Rh1 N2 23.5(2) . .
C10 C5 Rh1 N2 -97.7(2) . .
C1 C5 Rh1 C4 -119.8(2) . .
C10 C5 Rh1 C4 119.0(3) . .
C4 C5 Rh1 O3 -123.16(14) . .
C1 C5 Rh1 O3 117.09(13) . .
C10 C5 Rh1 O3 -4.1(2) . .
C4 C5 Rh1 C1 119.8(2) . .
C10 C5 Rh1 C1 -121.2(3) . .
C12 N2 S1 O1 -27.84(19) . .
Rh1 N2 S1 O1 110.64(13) . .
C12 N2 S1 O2 -158.31(15) . .
Rh1 N2 S1 O2 -19.84(14) . .
C12 N2 S1 C25 88.79(17) . .
Rh1 N2 S1 C25 -132.73(11) . .
C30 C25 S1 O1 -158.18(19) . .
C26 C25 S1 O1 22.3(2) . .
C30 C25 S1 O2 -34.0(2) . .
C26 C25 S1 O2 146.45(18) . .
C30 C25 S1 N2 80.7(2) . .
C26 C25 S1 N2 -98.83(19) . .
F4A C31A S2A O6A 53.4(3) . .
F2A C31A S2A O6A 173.7(2) . .
F3A C31A S2A O6A -66.1(3) . .
F4A C31A S2A O4A 173.3(4) . .
F2A C31A S2A O4A -66.4(4) . .
F3A C31A S2A O4A 53.9(4) . .
F4A C31A S2A O5A -65.2(3) . .
F2A C31A S2A O5A 55.1(3) . .
F3A C31A S2A O5A 175.4(3) . .
F4B C31B S2B O6B -62(3) . .
F3B C31B S2B O6B 179.3(18) . .
F2B C31B S2B O6B 60.2(16) . .
F4B C31B S2B O4B 179(3) . .
F3B C31B S2B O4B 59.7(18) . .
F2B C31B S2B O4B -59.5(16) . .
F4B C31B S2B O5B 61(3) . .
F3B C31B S2B O5B -57.5(19) . .
F2B C31B S2B O5B -176.7(15) . .
C35 C32 C33 C34 179.9(4) . .
C34 C32 C33 C34 -0.2(5) 2_576 .
C32 C33 C34 C32 0.2(5) . 2_576
