# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2011


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Mohan Bhadbhade'
_publ_contact_author_email       m.bhadbhade@unsw.edu.au
loop_
_publ_author_name
'Bradley Y.-W. Man'
'Mohan Bhadbhade'
'Barbara A. Messerle'

# Attachment '5b.cif'

data_5b
_database_code_depnum_ccdc_archive 'CCDC 782080'
#TrackingRef '5b.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H27 B F24 N7 O2 Rh'
_chemical_formula_weight         1327.51

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'
B B 0.0013 0.0007 '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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.4835(5)
_cell_length_b                   12.6087(5)
_cell_length_c                   17.5410(6)
_cell_angle_alpha                89.168(2)
_cell_angle_beta                 84.144(2)
_cell_angle_gamma                72.748(2)
_cell_volume                     2622.63(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.32

_exptl_crystal_description       Plates
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1316
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9137
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Area Detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39136
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9213
_reflns_number_gt                7756
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_cell_refinement       
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_reduction        
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'

_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.

Four of the CF3 groups exhibited orientational disorder, to maintain their
geometry and restrain their anisotropic displacement parameters,
DFIX(48 parameters), DELU (48 parameters) and SIMU (144 parameters) commands
were used.

;

_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^)+(0.0100P)^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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9213
_refine_ls_number_parameters     874
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.993
_refine_ls_restrained_S_all      2.215
_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
Rh1A Rh 0.75951(3) -0.07961(2) 0.643200(17) 0.02271(11) Uani 1 1 d . . .
N1A N 0.4433(3) 0.1351(3) 0.86513(19) 0.0387(9) Uani 1 1 d . . .
H1A1 H 0.5046 0.0844 0.8499 0.046 Uiso 1 1 calc R . .
H1A2 H 0.4164 0.1391 0.9125 0.046 Uiso 1 1 calc R . .
C1A C 0.5318(3) 0.1216(3) 0.7018(2) 0.0202(8) Uani 1 1 d . . .
C2A C 0.4267(3) 0.2089(3) 0.7358(2) 0.0220(9) Uani 1 1 d . . .
C3A C 0.3886(3) 0.2095(3) 0.8142(2) 0.0281(9) Uani 1 1 d . . .
C4A C 0.2874(4) 0.2901(3) 0.8411(3) 0.0355(11) Uani 1 1 d . . .
H4A H 0.2607 0.2923 0.8927 0.043 Uiso 1 1 calc R . .
C5A C 0.2276(4) 0.3656(3) 0.7920(3) 0.0376(11) Uani 1 1 d . . .
H5A H 0.1607 0.4179 0.8109 0.045 Uiso 1 1 calc R . .
C6A C 0.2654(3) 0.3651(3) 0.7151(3) 0.0324(10) Uani 1 1 d . . .
H6A H 0.2247 0.4168 0.6823 0.039 Uiso 1 1 calc R . .
C7A C 0.3641(3) 0.2870(3) 0.6877(2) 0.0271(9) Uani 1 1 d . . .
H7A H 0.3896 0.2863 0.6359 0.033 Uiso 1 1 calc R . .
N11A N 0.5171(3) 0.0106(2) 0.71247(17) 0.0211(7) Uani 1 1 d . . .
N12A N 0.6028(3) -0.0832(2) 0.68913(17) 0.0218(7) Uani 1 1 d . . .
C13A C 0.5557(3) -0.1654(3) 0.6951(2) 0.0258(9) Uani 1 1 d . . .
H13A H 0.5942 -0.2396 0.6835 0.031 Uiso 1 1 calc R . .
C14A C 0.4424(4) -0.1263(3) 0.7207(2) 0.0289(10) Uani 1 1 d . . .
H14A H 0.3923 -0.1679 0.7298 0.035 Uiso 1 1 calc R . .
C15A C 0.4190(3) -0.0147(3) 0.7298(2) 0.0259(9) Uani 1 1 d . . .
H15A H 0.3488 0.0351 0.7452 0.031 Uiso 1 1 calc R . .
N21A N 0.6315(3) 0.1278(2) 0.73774(17) 0.0221(7) Uani 1 1 d . . .
N22A N 0.7355(3) 0.0537(2) 0.71706(17) 0.0230(7) Uani 1 1 d . . .
C23A C 0.8080(4) 0.0930(3) 0.7498(2) 0.0304(10) Uani 1 1 d . . .
H23A H 0.8854 0.0592 0.7462 0.036 Uiso 1 1 calc R . .
C24A C 0.7526(4) 0.1913(3) 0.7900(2) 0.0358(11) Uani 1 1 d . . .
H24A H 0.7847 0.2341 0.8178 0.043 Uiso 1 1 calc R . .
C25A C 0.6418(4) 0.2116(3) 0.7804(2) 0.0304(10) Uani 1 1 d . . .
H25A H 0.5833 0.2727 0.7998 0.036 Uiso 1 1 calc R . .
N31A N 0.5586(3) 0.1330(2) 0.61987(17) 0.0210(7) Uani 1 1 d . . .
N32A N 0.5047(3) 0.0903(3) 0.57024(18) 0.0299(8) Uani 1 1 d . . .
C33A C 0.5389(4) 0.1237(3) 0.5028(2) 0.0392(12) Uani 1 1 d . . .
H33A H 0.5164 0.1066 0.4567 0.047 Uiso 1 1 calc R . .
C34A C 0.6119(4) 0.1871(3) 0.5081(2) 0.0387(12) Uani 1 1 d . . .
H34A H 0.6462 0.2188 0.4681 0.046 Uiso 1 1 calc R . .
C35A C 0.6227(3) 0.1931(3) 0.5841(2) 0.0293(10) Uani 1 1 d . . .
H35A H 0.6652 0.2307 0.6069 0.035 Uiso 1 1 calc R . .
C41A C 0.7741(4) -0.1968(3) 0.5766(2) 0.0323(10) Uani 1 1 d . . .
O41A O 0.7803(3) -0.2669(3) 0.53442(19) 0.0531(9) Uani 1 1 d . . .
C42A C 0.8975(4) -0.0716(3) 0.5989(2) 0.0279(9) Uani 1 1 d . . .
O42A O 0.9824(3) -0.0676(3) 0.56961(17) 0.0416(8) Uani 1 1 d . . .
B1A B 0.1192(4) 0.7603(3) 0.7917(2) 0.0178(9) Uani 1 1 d . . .
C51A C -0.0069(3) 0.7443(3) 0.79808(19) 0.0184(8) Uani 1 1 d . . .
C52A C -0.0289(3) 0.6509(3) 0.7679(2) 0.0226(9) Uani 1 1 d . . .
H52A H 0.0303 0.5972 0.7413 0.027 Uiso 1 1 calc R . .
C53A C -0.1345(3) 0.6355(3) 0.7763(2) 0.0228(9) Uani 1 1 d . . .
C54A C -0.2241(3) 0.7119(3) 0.8166(2) 0.0241(9) Uani 1 1 d . . .
H54A H -0.2954 0.7019 0.8222 0.029 Uiso 1 1 calc R . .
C55A C -0.2056(3) 0.8033(3) 0.8483(2) 0.0222(9) Uani 1 1 d . . .
C56A C -0.1002(3) 0.8197(3) 0.8387(2) 0.0206(9) Uani 1 1 d . . .
H56A H -0.0911 0.8831 0.8601 0.025 Uiso 1 1 calc R . .
C57A C -0.2997(3) 0.8828(3) 0.8962(2) 0.0293(10) Uani 1 1 d . . .
C58A C -0.1519(4) 0.5365(4) 0.7392(3) 0.0379(11) Uani 1 1 d . . .
F51A F -0.0641(2) 0.4472(2) 0.7388(2) 0.0711(10) Uani 1 1 d . . .
F52A F -0.1770(4) 0.5563(3) 0.66876(17) 0.0963(13) Uani 1 1 d . . .
F53A F -0.2374(3) 0.5059(2) 0.77475(18) 0.0697(9) Uani 1 1 d . . .
F54A F -0.4002(2) 0.8956(2) 0.87096(15) 0.0500(7) Uani 1 1 d . . .
F55A F -0.3104(2) 0.8504(2) 0.96857(14) 0.0532(7) Uani 1 1 d . . .
F56A F -0.2896(2) 0.98494(19) 0.89901(16) 0.0534(8) Uani 1 1 d . . .
C61A C 0.1975(3) 0.6914(3) 0.7166(2) 0.0194(8) Uani 1 1 d . . .
C62A C 0.1521(3) 0.6871(3) 0.6472(2) 0.0233(9) Uani 1 1 d . . .
H62A H 0.0765 0.7252 0.6441 0.028 Uiso 1 1 calc R . .
C63A C 0.2145(3) 0.6287(3) 0.5830(2) 0.0250(9) Uani 1 1 d . A .
C64A C 0.3287(3) 0.5741(3) 0.5848(2) 0.0283(10) Uani 1 1 d . . .
H64A H 0.3716 0.5348 0.5422 0.034 Uiso 1 1 calc R . .
C65A C 0.3768(3) 0.5797(3) 0.6514(2) 0.0238(9) Uani 1 1 d . B .
C66A C 0.3114(3) 0.6363(3) 0.7158(2) 0.0223(9) Uani 1 1 d . . .
H66A H 0.3459 0.6372 0.7603 0.027 Uiso 1 1 calc R . .
C67A C 0.1603(4) 0.6237(4) 0.5121(3) 0.0489(9) Uani 1 1 d DU . .
C68A C 0.4995(4) 0.5263(4) 0.6543(3) 0.0431(8) Uani 1 1 d DU . .
F61A F 0.0550(7) 0.6297(6) 0.5240(6) 0.0573(16) Uani 0.50 1 d PDU A 1
F62A F 0.2156(6) 0.5339(6) 0.4691(4) 0.0658(16) Uani 0.50 1 d PDU A 1
F63A F 0.1678(6) 0.7113(6) 0.4666(4) 0.0592(15) Uani 0.50 1 d PDU A 1
F62B F 0.1637(6) 0.5166(5) 0.4949(4) 0.0661(15) Uani 0.50 1 d PDU A 2
F63B F 0.2069(6) 0.6547(6) 0.4497(4) 0.0616(15) Uani 0.50 1 d PDU A 2
F61B F 0.0489(6) 0.6779(6) 0.5173(5) 0.0550(16) Uani 0.50 1 d PDU A 2
F64A F 0.5502(10) 0.4621(6) 0.5945(5) 0.0604(19) Uani 0.50 1 d PDU B 1
F65A F 0.5544(5) 0.5918(5) 0.6731(5) 0.0657(15) Uani 0.50 1 d PDU B 1
F66A F 0.5204(6) 0.4496(5) 0.7143(4) 0.0520(14) Uani 0.50 1 d PDU B 1
F65B F 0.5584(5) 0.5936(5) 0.6214(4) 0.0541(14) Uani 0.50 1 d PDU B 2
F66B F 0.5294(7) 0.5033(7) 0.7220(4) 0.0757(18) Uani 0.50 1 d PDU B 2
F64B F 0.5388(9) 0.4342(6) 0.6112(5) 0.0527(16) Uani 0.50 1 d PDU B 2
C71A C 0.1112(3) 0.8926(3) 0.7852(2) 0.0186(8) Uani 1 1 d . . .
C72A C 0.1282(3) 0.9442(3) 0.7155(2) 0.0200(8) Uani 1 1 d . . .
H72A H 0.1484 0.9012 0.6707 0.024 Uiso 1 1 calc R . .
C73A C 0.1160(3) 1.0572(3) 0.7111(2) 0.0224(9) Uani 1 1 d . C .
C74A C 0.0862(3) 1.1244(3) 0.7760(2) 0.0264(9) Uani 1 1 d . . .
H74A H 0.0777 1.2001 0.7729 0.032 Uiso 1 1 calc R . .
C75A C 0.0692(3) 1.0759(3) 0.8457(2) 0.0237(9) Uani 1 1 d . D .
C76A C 0.0822(3) 0.9624(3) 0.8497(2) 0.0210(9) Uani 1 1 d . . .
H76A H 0.0711 0.9319 0.8974 0.025 Uiso 1 1 calc R . .
C77A C 0.1323(4) 1.1090(4) 0.6356(3) 0.0452(8) Uani 1 1 d DU . .
C78A C 0.0343(4) 1.1445(4) 0.9176(3) 0.0413(8) Uani 1 1 d DU . .
F71A F 0.0367(7) 1.1749(6) 0.6142(5) 0.0670(18) Uani 0.50 1 d PDU C 1
F72A F 0.1693(7) 1.0361(7) 0.5754(5) 0.0522(16) Uani 0.50 1 d PDU C 1
F73A F 0.2103(6) 1.1608(6) 0.6335(4) 0.0591(15) Uani 0.50 1 d PDU C 1
F71B F 0.0377(7) 1.1330(6) 0.5983(5) 0.0595(16) Uani 0.50 1 d PDU C 2
F72B F 0.2081(7) 1.0405(8) 0.5871(5) 0.067(2) Uani 0.50 1 d PDU C 2
F73B F 0.1502(6) 1.2058(5) 0.6402(4) 0.0570(15) Uani 0.50 1 d PDU C 2
F74A F 0.0643(6) 1.2362(6) 0.9177(4) 0.0505(15) Uani 0.50 1 d PDU D 1
F75A F 0.0783(6) 1.0888(5) 0.9815(4) 0.0476(14) Uani 0.50 1 d PDU D 1
F76A F -0.0766(6) 1.1705(6) 0.9378(5) 0.0515(15) Uani 0.50 1 d PDU D 1
F75B F 0.1142(6) 1.1186(6) 0.9636(4) 0.0632(16) Uani 0.50 1 d PDU D 2
F76B F -0.0580(6) 1.1318(6) 0.9555(5) 0.0513(16) Uani 0.50 1 d PDU D 2
F74B F 0.0139(6) 1.2530(5) 0.9026(4) 0.0540(16) Uani 0.50 1 d PDU D 2
C81A C 0.1791(3) 0.7094(3) 0.8687(2) 0.0180(8) Uani 1 1 d . . .
C82A C 0.2699(3) 0.7395(3) 0.8928(2) 0.0227(9) Uani 1 1 d . . .
H82A H 0.2920 0.7956 0.8669 0.027 Uiso 1 1 calc R . .
C83A C 0.3281(3) 0.6897(3) 0.9533(2) 0.0265(9) Uani 1 1 d . . .
C84A C 0.2982(3) 0.6058(3) 0.9933(2) 0.0289(10) Uani 1 1 d . . .
H84A H 0.3380 0.5709 1.0333 0.035 Uiso 1 1 calc R . .
C85A C 0.2079(3) 0.5756(3) 0.9723(2) 0.0236(9) Uani 1 1 d . . .
C86A C 0.1500(3) 0.6254(3) 0.9121(2) 0.0213(9) Uani 1 1 d . . .
H86A H 0.0894 0.6027 0.8997 0.026 Uiso 1 1 calc R . .
C87A C 0.4277(4) 0.7241(4) 0.9717(3) 0.0416(12) Uani 1 1 d . . .
C88A C 0.1741(4) 0.4863(3) 1.0167(2) 0.0335(10) Uani 1 1 d . . .
F81A F 0.5117(2) 0.6967(3) 0.91528(18) 0.0689(9) Uani 1 1 d . . .
F82A F 0.4717(3) 0.6763(3) 1.03404(17) 0.0736(10) Uani 1 1 d . . .
F83A F 0.4044(3) 0.8323(2) 0.9811(2) 0.0777(10) Uani 1 1 d . . .
F84A F 0.1099(2) 0.5250(2) 1.08249(13) 0.0476(7) Uani 1 1 d . . .
F85A F 0.2633(2) 0.4053(2) 1.03585(16) 0.0522(7) Uani 1 1 d . . .
F86A F 0.1144(2) 0.43641(18) 0.97816(14) 0.0381(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1A 0.02292(19) 0.02134(18) 0.02148(18) -0.00108(13) 0.00155(13) -0.00413(14)
N1A 0.040(2) 0.043(2) 0.0204(19) -0.0014(17) 0.0052(17) 0.0044(18)
C1A 0.024(2) 0.019(2) 0.019(2) 0.0003(16) -0.0029(17) -0.0084(17)
C2A 0.021(2) 0.018(2) 0.027(2) -0.0025(17) -0.0022(17) -0.0053(17)
C3A 0.029(2) 0.024(2) 0.031(2) -0.0049(19) -0.0023(19) -0.0069(19)
C4A 0.031(3) 0.034(2) 0.036(3) -0.006(2) 0.004(2) -0.003(2)
C5A 0.027(3) 0.026(2) 0.054(3) -0.008(2) 0.000(2) 0.000(2)
C6A 0.025(2) 0.020(2) 0.050(3) 0.005(2) -0.010(2) -0.0006(19)
C7A 0.028(2) 0.023(2) 0.033(2) 0.0000(18) -0.0042(19) -0.011(2)
N11A 0.0214(19) 0.0170(17) 0.0237(18) -0.0016(14) 0.0014(14) -0.0051(15)
N12A 0.0252(19) 0.0178(17) 0.0218(18) -0.0011(14) -0.0008(14) -0.0058(15)
C13A 0.036(3) 0.018(2) 0.023(2) -0.0004(17) 0.0008(19) -0.0097(19)
C14A 0.035(3) 0.030(2) 0.028(2) 0.0038(18) 0.0000(19) -0.020(2)
C15A 0.020(2) 0.034(2) 0.024(2) -0.0012(18) 0.0011(17) -0.0093(19)
N21A 0.0214(19) 0.0218(17) 0.0225(18) -0.0048(14) -0.0023(14) -0.0051(15)
N22A 0.0190(19) 0.0243(18) 0.0246(18) -0.0011(14) -0.0009(14) -0.0048(15)
C23A 0.022(2) 0.037(3) 0.035(2) 0.000(2) -0.0070(19) -0.011(2)
C24A 0.036(3) 0.034(3) 0.041(3) -0.009(2) -0.012(2) -0.012(2)
C25A 0.032(3) 0.025(2) 0.033(2) -0.0062(19) -0.007(2) -0.005(2)
N31A 0.0265(19) 0.0178(17) 0.0201(17) -0.0007(14) -0.0024(14) -0.0087(15)
N32A 0.041(2) 0.0313(19) 0.0215(19) 0.0009(15) -0.0080(16) -0.0157(17)
C33A 0.067(3) 0.035(3) 0.020(2) 0.003(2) -0.010(2) -0.020(2)
C34A 0.060(3) 0.033(3) 0.027(3) 0.008(2) 0.004(2) -0.022(2)
C35A 0.035(3) 0.022(2) 0.033(3) 0.0014(18) -0.001(2) -0.013(2)
C41A 0.029(3) 0.028(2) 0.035(3) -0.001(2) 0.007(2) -0.003(2)
O41A 0.067(3) 0.043(2) 0.049(2) -0.0182(17) 0.0108(18) -0.0194(19)
C42A 0.029(3) 0.027(2) 0.024(2) -0.0005(18) -0.0058(19) -0.003(2)
O42A 0.0295(19) 0.060(2) 0.0350(18) 0.0013(15) 0.0033(15) -0.0146(16)
B1A 0.019(2) 0.018(2) 0.014(2) -0.0033(18) -0.0004(18) -0.0032(19)
C51A 0.024(2) 0.018(2) 0.0139(19) 0.0042(16) -0.0040(16) -0.0060(17)
C52A 0.023(2) 0.022(2) 0.018(2) -0.0014(16) 0.0001(17) -0.0005(18)
C53A 0.026(2) 0.023(2) 0.021(2) 0.0035(17) -0.0064(18) -0.0089(19)
C54A 0.021(2) 0.031(2) 0.023(2) 0.0097(18) -0.0043(17) -0.0102(19)
C55A 0.020(2) 0.023(2) 0.019(2) 0.0061(17) 0.0024(17) -0.0010(18)
C56A 0.025(2) 0.018(2) 0.018(2) 0.0030(16) -0.0010(17) -0.0050(17)
C57A 0.025(2) 0.030(2) 0.030(2) 0.0060(19) 0.0024(19) -0.0058(19)
C58A 0.037(3) 0.037(3) 0.044(3) -0.006(2) -0.007(2) -0.015(2)
F51A 0.049(2) 0.0359(16) 0.129(3) -0.0342(17) -0.0157(18) -0.0094(15)
F52A 0.195(4) 0.084(2) 0.0417(19) 0.0008(17) -0.049(2) -0.078(3)
F53A 0.064(2) 0.073(2) 0.090(2) -0.0238(18) 0.0072(18) -0.0506(18)
F54A 0.0230(15) 0.0588(17) 0.0570(18) -0.0069(14) -0.0020(13) 0.0049(13)
F55A 0.0546(19) 0.0581(17) 0.0282(14) 0.0075(13) 0.0152(13) 0.0052(14)
F56A 0.0421(17) 0.0290(15) 0.079(2) -0.0119(13) 0.0301(15) -0.0062(13)
C61A 0.019(2) 0.0159(19) 0.023(2) 0.0017(16) 0.0009(17) -0.0067(17)
C62A 0.025(2) 0.021(2) 0.022(2) 0.0006(17) 0.0012(18) -0.0055(18)
C63A 0.029(2) 0.026(2) 0.021(2) -0.0017(17) 0.0007(18) -0.0114(19)
C64A 0.034(3) 0.024(2) 0.025(2) -0.0068(18) 0.0113(19) -0.010(2)
C65A 0.024(2) 0.021(2) 0.027(2) -0.0016(17) 0.0049(18) -0.0095(18)
C66A 0.028(2) 0.019(2) 0.022(2) -0.0019(16) 0.0002(18) -0.0100(18)
C67A 0.0544(18) 0.072(2) 0.0274(17) -0.0102(15) -0.0025(16) -0.0303(19)
C68A 0.0279(17) 0.0331(18) 0.065(2) -0.0058(14) 0.0003(16) -0.0055(13)
F61A 0.052(2) 0.095(4) 0.035(3) -0.013(3) -0.006(2) -0.035(3)
F62A 0.067(3) 0.090(3) 0.039(3) -0.034(2) -0.007(3) -0.019(3)
F63A 0.068(4) 0.088(3) 0.029(3) 0.008(3) -0.013(3) -0.032(3)
F62B 0.089(4) 0.066(3) 0.051(3) -0.013(2) -0.022(3) -0.029(3)
F63B 0.065(3) 0.100(4) 0.024(3) 0.001(3) -0.001(2) -0.032(3)
F61B 0.052(2) 0.083(4) 0.033(3) -0.017(3) -0.011(2) -0.022(3)
F64A 0.044(4) 0.050(4) 0.067(3) -0.011(2) 0.012(3) 0.011(3)
F65A 0.027(3) 0.032(2) 0.139(4) -0.011(3) -0.012(3) -0.008(2)
F66A 0.034(3) 0.045(3) 0.073(3) 0.010(2) -0.007(2) -0.005(3)
F65B 0.023(3) 0.040(2) 0.100(3) -0.003(3) 0.002(3) -0.013(2)
F66B 0.038(3) 0.099(4) 0.062(2) -0.001(3) 0.000(2) 0.020(4)
F64B 0.034(3) 0.029(3) 0.089(3) -0.011(3) 0.010(3) -0.004(2)
C71A 0.015(2) 0.022(2) 0.019(2) 0.0011(16) -0.0015(16) -0.0047(17)
C72A 0.016(2) 0.028(2) 0.016(2) -0.0012(16) -0.0028(16) -0.0054(17)
C73A 0.019(2) 0.028(2) 0.023(2) 0.0040(18) -0.0041(17) -0.0101(18)
C74A 0.024(2) 0.019(2) 0.038(3) 0.0011(18) -0.0038(19) -0.0074(18)
C75A 0.021(2) 0.025(2) 0.026(2) -0.0020(18) -0.0024(17) -0.0071(18)
C76A 0.021(2) 0.023(2) 0.018(2) -0.0018(16) 0.0010(16) -0.0067(17)
C77A 0.071(2) 0.049(2) 0.0293(17) 0.0116(14) -0.0155(15) -0.0364(16)
C78A 0.058(2) 0.0334(16) 0.0354(18) -0.0091(14) 0.0012(14) -0.0202(17)
F71A 0.081(3) 0.075(4) 0.042(4) 0.020(3) -0.022(3) -0.015(3)
F72A 0.082(4) 0.063(3) 0.025(3) 0.007(2) -0.004(3) -0.042(3)
F73A 0.087(3) 0.073(4) 0.041(3) 0.020(3) -0.014(3) -0.060(3)
F71B 0.087(3) 0.063(4) 0.043(3) 0.018(3) -0.034(2) -0.036(3)
F72B 0.095(4) 0.065(3) 0.033(3) 0.014(2) 0.005(3) -0.016(3)
F73B 0.101(4) 0.050(3) 0.039(3) 0.017(2) -0.007(3) -0.051(3)
F74A 0.077(4) 0.035(3) 0.046(3) -0.015(2) 0.004(3) -0.030(3)
F75A 0.074(3) 0.041(3) 0.028(3) -0.0089(19) -0.001(2) -0.019(2)
F76A 0.055(2) 0.053(4) 0.043(4) -0.019(3) 0.010(2) -0.015(3)
F75B 0.074(3) 0.061(3) 0.048(3) -0.026(3) -0.017(2) -0.004(3)
F76B 0.067(3) 0.043(3) 0.038(3) -0.011(3) 0.021(2) -0.015(3)
F74B 0.082(4) 0.028(2) 0.046(3) -0.012(2) 0.011(3) -0.012(3)
C81A 0.016(2) 0.0171(19) 0.0159(19) -0.0053(15) 0.0047(16) 0.0004(16)
C82A 0.024(2) 0.023(2) 0.020(2) -0.0035(17) 0.0032(17) -0.0059(18)
C83A 0.021(2) 0.032(2) 0.025(2) -0.0069(19) -0.0047(18) -0.0033(19)
C84A 0.029(2) 0.031(2) 0.021(2) 0.0012(18) -0.0068(18) 0.0013(19)
C85A 0.024(2) 0.023(2) 0.021(2) 0.0005(17) 0.0001(17) -0.0019(18)
C86A 0.019(2) 0.020(2) 0.022(2) -0.0030(17) -0.0010(17) -0.0034(17)
C87A 0.038(3) 0.047(3) 0.041(3) -0.002(2) -0.017(2) -0.010(2)
C88A 0.032(3) 0.033(3) 0.028(2) 0.009(2) -0.001(2) 0.001(2)
F81A 0.0341(18) 0.109(3) 0.071(2) -0.0136(19) -0.0006(16) -0.0338(18)
F82A 0.067(2) 0.109(3) 0.065(2) 0.0225(19) -0.0454(17) -0.046(2)
F83A 0.061(2) 0.055(2) 0.128(3) -0.0194(19) -0.037(2) -0.0234(17)
F84A 0.0600(19) 0.0490(16) 0.0266(14) 0.0080(12) 0.0107(13) -0.0106(14)
F85A 0.0375(16) 0.0443(16) 0.0665(19) 0.0330(14) -0.0093(14) 0.0005(13)
F86A 0.0395(15) 0.0297(13) 0.0443(15) 0.0063(11) 0.0022(12) -0.0118(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
Rh1A C42A 1.847(4) . ?
Rh1A C41A 1.851(5) . ?
Rh1A N12A 2.052(3) . ?
Rh1A N22A 2.068(3) . ?
N1A C3A 1.365(5) . ?
N1A H1A1 0.8600 . ?
N1A H1A2 0.8600 . ?
C1A N31A 1.456(4) . ?
C1A N11A 1.472(4) . ?
C1A N21A 1.474(5) . ?
C1A C2A 1.514(5) . ?
C2A C7A 1.397(5) . ?
C2A C3A 1.407(5) . ?
C3A C4A 1.408(6) . ?
C4A C5A 1.375(6) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.383(6) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.375(5) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
N11A C15A 1.359(4) . ?
N11A N12A 1.373(4) . ?
N12A C13A 1.333(4) . ?
C13A C14A 1.382(5) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.357(5) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
N21A C25A 1.348(5) . ?
N21A N22A 1.373(4) . ?
N22A C23A 1.332(5) . ?
C23A C24A 1.389(6) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.358(6) . ?
C24A H24A 0.9300 . ?
C25A H25A 0.9300 . ?
N31A N32A 1.359(4) . ?
N31A C35A 1.361(4) . ?
N32A C33A 1.322(5) . ?
C33A C34A 1.391(6) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.358(6) . ?
C34A H34A 0.9300 . ?
C35A H35A 0.9300 . ?
C41A O41A 1.142(5) . ?
C42A O42A 1.143(4) . ?
B1A C51A 1.638(5) . ?
B1A C81A 1.641(5) . ?
B1A C71A 1.645(5) . ?
B1A C61A 1.646(5) . ?
C51A C56A 1.400(5) . ?
C51A C52A 1.408(5) . ?
C52A C53A 1.381(5) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.378(5) . ?
C53A C58A 1.497(5) . ?
C54A C55A 1.377(5) . ?
C54A H54A 0.9300 . ?
C55A C56A 1.384(5) . ?
C55A C57A 1.489(5) . ?
C56A H56A 0.9300 . ?
C57A F56A 1.333(4) . ?
C57A F55A 1.334(4) . ?
C57A F54A 1.336(5) . ?
C58A F52A 1.308(5) . ?
C58A F51A 1.317(5) . ?
C58A F53A 1.334(5) . ?
C61A C66A 1.384(5) . ?
C61A C62A 1.402(5) . ?
C62A C63A 1.387(5) . ?
C62A H62A 0.9300 . ?
C63A C64A 1.390(5) . ?
C63A C67A 1.486(6) . ?
C64A C65A 1.378(5) . ?
C64A H64A 0.9300 . ?
C65A C66A 1.393(5) . ?
C65A C68A 1.485(6) . ?
C66A H66A 0.9300 . ?
C67A F61A 1.289(9) . ?
C67A F63B 1.297(7) . ?
C67A F62A 1.335(7) . ?
C67A F61B 1.351(9) . ?
C67A F63A 1.374(7) . ?
C67A F62B 1.375(7) . ?
C68A F66B 1.285(8) . ?
C68A F65A 1.286(7) . ?
C68A F64A 1.319(9) . ?
C68A F64B 1.331(8) . ?
C68A F65B 1.366(6) . ?
C68A F66A 1.410(7) . ?
C71A C76A 1.394(5) . ?
C71A C72A 1.403(5) . ?
C72A C73A 1.390(5) . ?
C72A H72A 0.9300 . ?
C73A C74A 1.380(5) . ?
C73A C77A 1.490(5) . ?
C74A C75A 1.385(5) . ?
C74A H74A 0.9300 . ?
C75A C76A 1.393(5) . ?
C75A C78A 1.492(6) . ?
C76A H76A 0.9300 . ?
C77A F73B 1.310(7) . ?
C77A F72B 1.319(9) . ?
C77A F73A 1.321(7) . ?
C77A F71A 1.323(8) . ?
C77A F72A 1.360(9) . ?
C77A F71B 1.362(8) . ?
C78A F75B 1.309(8) . ?
C78A F74A 1.317(7) . ?
C78A F76B 1.320(8) . ?
C78A F76A 1.336(8) . ?
C78A F74B 1.342(7) . ?
C78A F75A 1.387(7) . ?
C81A C82A 1.402(5) . ?
C81A C86A 1.407(5) . ?
C82A C83A 1.384(5) . ?
C82A H82A 0.9300 . ?
C83A C84A 1.382(5) . ?
C83A C87A 1.497(6) . ?
C84A C85A 1.378(5) . ?
C84A H84A 0.9300 . ?
C85A C86A 1.378(5) . ?
C85A C88A 1.498(5) . ?
C86A H86A 0.9300 . ?
C87A F83A 1.318(5) . ?
C87A F82A 1.330(5) . ?
C87A F81A 1.335(5) . ?
C88A F85A 1.337(5) . ?
C88A F86A 1.343(5) . ?
C88A F84A 1.344(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
C42A Rh1A C41A 88.03(17) . . ?
C42A Rh1A N12A 177.45(15) . . ?
C41A Rh1A N12A 92.16(15) . . ?
C42A Rh1A N22A 94.04(14) . . ?
C41A Rh1A N22A 177.41(16) . . ?
N12A Rh1A N22A 85.71(11) . . ?
C3A N1A H1A1 120.0 . . ?
C3A N1A H1A2 120.0 . . ?
H1A1 N1A H1A2 120.0 . . ?
N31A C1A N11A 106.7(3) . . ?
N31A C1A N21A 105.6(3) . . ?
N11A C1A N21A 110.0(3) . . ?
N31A C1A C2A 114.0(3) . . ?
N11A C1A C2A 109.6(3) . . ?
N21A C1A C2A 110.7(3) . . ?
C7A C2A C3A 119.6(4) . . ?
C7A C2A C1A 119.1(3) . . ?
C3A C2A C1A 121.3(3) . . ?
N1A C3A C2A 123.6(4) . . ?
N1A C3A C4A 118.3(4) . . ?
C2A C3A C4A 118.1(4) . . ?
C5A C4A C3A 120.8(4) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C4A C5A C6A 121.1(4) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C7A C6A C5A 119.0(4) . . ?
C7A C6A H6A 120.5 . . ?
C5A C6A H6A 120.5 . . ?
C6A C7A C2A 121.5(4) . . ?
C6A C7A H7A 119.3 . . ?
C2A C7A H7A 119.3 . . ?
C15A N11A N12A 110.3(3) . . ?
C15A N11A C1A 127.5(3) . . ?
N12A N11A C1A 120.9(3) . . ?
C13A N12A N11A 105.0(3) . . ?
C13A N12A Rh1A 131.4(3) . . ?
N11A N12A Rh1A 123.1(2) . . ?
N12A C13A C14A 111.2(3) . . ?
N12A C13A H13A 124.4 . . ?
C14A C13A H13A 124.4 . . ?
C15A C14A C13A 106.1(3) . . ?
C15A C14A H14A 126.9 . . ?
C13A C14A H14A 126.9 . . ?
C14A C15A N11A 107.3(4) . . ?
C14A C15A H15A 126.3 . . ?
N11A C15A H15A 126.3 . . ?
C25A N21A N22A 110.3(3) . . ?
C25A N21A C1A 127.9(3) . . ?
N22A N21A C1A 120.5(3) . . ?
C23A N22A N21A 105.0(3) . . ?
C23A N22A Rh1A 131.9(3) . . ?
N21A N22A Rh1A 122.9(2) . . ?
N22A C23A C24A 111.1(4) . . ?
N22A C23A H23A 124.5 . . ?
C24A C23A H23A 124.5 . . ?
C25A C24A C23A 105.6(4) . . ?
C25A C24A H24A 127.2 . . ?
C23A C24A H24A 127.2 . . ?
N21A C25A C24A 107.9(4) . . ?
N21A C25A H25A 126.0 . . ?
C24A C25A H25A 126.0 . . ?
N32A N31A C35A 112.6(3) . . ?
N32A N31A C1A 118.5(3) . . ?
C35A N31A C1A 128.5(3) . . ?
C33A N32A N31A 103.3(3) . . ?
N32A C33A C34A 112.7(4) . . ?
N32A C33A H33A 123.6 . . ?
C34A C33A H33A 123.6 . . ?
C35A C34A C33A 105.4(3) . . ?
C35A C34A H34A 127.3 . . ?
C33A C34A H34A 127.3 . . ?
C34A C35A N31A 106.0(3) . . ?
C34A C35A H35A 127.0 . . ?
N31A C35A H35A 127.0 . . ?
O41A C41A Rh1A 177.8(4) . . ?
O42A C42A Rh1A 178.1(4) . . ?
C51A B1A C81A 108.5(3) . . ?
C51A B1A C71A 110.5(3) . . ?
C81A B1A C71A 109.5(3) . . ?
C51A B1A C61A 110.4(3) . . ?
C81A B1A C61A 108.1(3) . . ?
C71A B1A C61A 109.8(3) . . ?
C56A C51A C52A 114.7(3) . . ?
C56A C51A B1A 122.2(3) . . ?
C52A C51A B1A 123.0(3) . . ?
C53A C52A C51A 122.9(4) . . ?
C53A C52A H52A 118.6 . . ?
C51A C52A H52A 118.6 . . ?
C54A C53A C52A 120.6(3) . . ?
C54A C53A C58A 119.9(4) . . ?
C52A C53A C58A 119.5(4) . . ?
C55A C54A C53A 118.3(4) . . ?
C55A C54A H54A 120.8 . . ?
C53A C54A H54A 120.8 . . ?
C54A C55A C56A 121.0(3) . . ?
C54A C55A C57A 119.0(3) . . ?
C56A C55A C57A 119.9(3) . . ?
C55A C56A C51A 122.5(3) . . ?
C55A C56A H56A 118.8 . . ?
C51A C56A H56A 118.8 . . ?
F56A C57A F55A 106.6(3) . . ?
F56A C57A F54A 105.1(3) . . ?
F55A C57A F54A 105.2(3) . . ?
F56A C57A C55A 113.6(3) . . ?
F55A C57A C55A 112.7(3) . . ?
F54A C57A C55A 113.0(3) . . ?
F52A C58A F51A 108.6(4) . . ?
F52A C58A F53A 105.0(4) . . ?
F51A C58A F53A 104.8(4) . . ?
F52A C58A C53A 111.8(4) . . ?
F51A C58A C53A 113.2(4) . . ?
F53A C58A C53A 112.9(4) . . ?
C66A C61A C62A 115.0(3) . . ?
C66A C61A B1A 123.7(3) . . ?
C62A C61A B1A 121.3(3) . . ?
C63A C62A C61A 123.1(4) . . ?
C63A C62A H62A 118.4 . . ?
C61A C62A H62A 118.4 . . ?
C62A C63A C64A 119.9(4) . . ?
C62A C63A C67A 120.5(4) . . ?
C64A C63A C67A 119.6(4) . . ?
C65A C64A C63A 118.4(4) . . ?
C65A C64A H64A 120.8 . . ?
C63A C64A H64A 120.8 . . ?
C64A C65A C66A 120.5(4) . . ?
C64A C65A C68A 119.8(4) . . ?
C66A C65A C68A 119.7(4) . . ?
C61A C66A C65A 123.0(4) . . ?
C61A C66A H66A 118.5 . . ?
C65A C66A H66A 118.5 . . ?
F61A C67A F63B 124.4(7) . . ?
F61A C67A F62A 109.8(6) . . ?
F63B C67A F62A 71.1(5) . . ?
F61A C67A F61B 26.2(5) . . ?
F63B C67A F61B 107.8(6) . . ?
F62A C67A F61B 127.2(6) . . ?
F61A C67A F63A 107.1(6) . . ?
F63B C67A F63A 33.8(4) . . ?
F62A C67A F63A 104.3(5) . . ?
F61B C67A F63A 83.1(5) . . ?
F61A C67A F62B 78.9(5) . . ?
F63B C67A F62B 103.1(5) . . ?
F62A C67A F62B 35.7(3) . . ?
F61B C67A F62B 102.6(5) . . ?
F63A C67A F62B 132.1(5) . . ?
F61A C67A C63A 114.1(6) . . ?
F63B C67A C63A 116.1(5) . . ?
F62A C67A C63A 112.0(5) . . ?
F61B C67A C63A 114.4(6) . . ?
F63A C67A C63A 108.9(4) . . ?
F62B C67A C63A 111.3(5) . . ?
F66B C68A F65A 70.5(5) . . ?
F66B C68A F64A 121.8(7) . . ?
F65A C68A F64A 112.9(6) . . ?
F66B C68A F64B 108.3(6) . . ?
F65A C68A F64B 127.4(7) . . ?
F64A C68A F64B 21.7(5) . . ?
F66B C68A F65B 107.9(6) . . ?
F65A C68A F65B 39.7(4) . . ?
F64A C68A F65B 82.2(5) . . ?
F64B C68A F65B 102.9(5) . . ?
F66B C68A F66A 31.3(4) . . ?
F65A C68A F66A 100.0(5) . . ?
F64A C68A F66A 101.1(5) . . ?
F64B C68A F66A 82.3(5) . . ?
F65B C68A F66A 132.3(5) . . ?
F66B C68A C65A 114.7(5) . . ?
F65A C68A C65A 114.8(5) . . ?
F64A C68A C65A 114.6(6) . . ?
F64B C68A C65A 112.6(6) . . ?
F65B C68A C65A 109.7(4) . . ?
F66A C68A C65A 111.5(4) . . ?
C76A C71A C72A 115.4(3) . . ?
C76A C71A B1A 121.2(3) . . ?
C72A C71A B1A 123.3(3) . . ?
C73A C72A C71A 122.2(3) . . ?
C73A C72A H72A 118.9 . . ?
C71A C72A H72A 118.9 . . ?
C74A C73A C72A 121.1(3) . . ?
C74A C73A C77A 118.5(3) . . ?
C72A C73A C77A 120.4(4) . . ?
C73A C74A C75A 118.1(3) . . ?
C73A C74A H74A 121.0 . . ?
C75A C74A H74A 121.0 . . ?
C74A C75A C76A 120.6(4) . . ?
C74A C75A C78A 120.7(3) . . ?
C76A C75A C78A 118.8(3) . . ?
C75A C76A C71A 122.7(3) . . ?
C75A C76A H76A 118.7 . . ?
C71A C76A H76A 118.7 . . ?
F73B C77A F72B 112.3(6) . . ?
F73B C77A F73A 35.1(4) . . ?
F72B C77A F73A 82.5(6) . . ?
F73B C77A F71A 79.5(5) . . ?
F72B C77A F71A 122.1(7) . . ?
F73A C77A F71A 111.3(6) . . ?
F73B C77A F72A 125.6(6) . . ?
F72B C77A F72A 24.2(5) . . ?
F73A C77A F72A 103.0(6) . . ?
F71A C77A F72A 102.0(5) . . ?
F73B C77A F71B 102.7(5) . . ?
F72B C77A F71B 102.6(6) . . ?
F73A C77A F71B 129.1(6) . . ?
F71A C77A F71B 25.6(4) . . ?
F72A C77A F71B 79.7(5) . . ?
F73B C77A C73A 114.2(5) . . ?
F72B C77A C73A 112.4(6) . . ?
F73A C77A C73A 112.6(5) . . ?
F71A C77A C73A 112.4(6) . . ?
F72A C77A C73A 114.8(5) . . ?
F71B C77A C73A 111.6(5) . . ?
F75B C78A F74A 78.4(5) . . ?
F75B C78A F76B 107.9(5) . . ?
F74A C78A F76B 124.8(6) . . ?
F75B C78A F76A 126.8(6) . . ?
F74A C78A F76A 108.6(5) . . ?
F76B C78A F76A 25.0(4) . . ?
F75B C78A F74B 107.0(5) . . ?
F74A C78A F74B 29.7(4) . . ?
F76B C78A F74B 107.3(5) . . ?
F76A C78A F74B 85.0(5) . . ?
F75B C78A F75A 30.5(4) . . ?
F74A C78A F75A 103.7(5) . . ?
F76B C78A F75A 79.5(5) . . ?
F76A C78A F75A 102.1(5) . . ?
F74B C78A F75A 127.7(5) . . ?
F75B C78A C75A 110.8(5) . . ?
F74A C78A C75A 115.7(5) . . ?
F76B C78A C75A 112.5(5) . . ?
F76A C78A C75A 112.2(5) . . ?
F74B C78A C75A 111.1(5) . . ?
F75A C78A C75A 113.4(4) . . ?
C82A C81A C86A 114.6(3) . . ?
C82A C81A B1A 122.4(3) . . ?
C86A C81A B1A 122.8(3) . . ?
C83A C82A C81A 123.1(3) . . ?
C83A C82A H82A 118.4 . . ?
C81A C82A H82A 118.4 . . ?
C84A C83A C82A 120.4(3) . . ?
C84A C83A C87A 120.7(4) . . ?
C82A C83A C87A 118.8(4) . . ?
C85A C84A C83A 118.1(4) . . ?
C85A C84A H84A 121.0 . . ?
C83A C84A H84A 121.0 . . ?
C86A C85A C84A 121.4(3) . . ?
C86A C85A C88A 120.6(3) . . ?
C84A C85A C88A 118.0(4) . . ?
C85A C86A C81A 122.4(3) . . ?
C85A C86A H86A 118.8 . . ?
C81A C86A H86A 118.8 . . ?
F83A C87A F82A 107.6(4) . . ?
F83A C87A F81A 105.1(4) . . ?
F82A C87A F81A 105.6(4) . . ?
F83A C87A C83A 112.9(4) . . ?
F82A C87A C83A 113.2(4) . . ?
F81A C87A C83A 111.9(4) . . ?
F85A C88A F86A 105.9(3) . . ?
F85A C88A F84A 106.5(3) . . ?
F86A C88A F84A 106.0(3) . . ?
F85A C88A C85A 112.1(3) . . ?
F86A C88A C85A 113.3(3) . . ?
F84A C88A C85A 112.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.084

# Attachment '7.cif'

data_7
_database_code_depnum_ccdc_archive 'CCDC 782081'
#TrackingRef '7.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94.50 H57 B2 Cl F48 N12 O6 Rh2'
_chemical_formula_weight         2631.41

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'
B B 0.0013 0.0007 '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'
Rh Rh -1.1178 0.9187 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.7888(6)
_cell_length_b                   36.1479(19)
_cell_length_c                   22.5803(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.565(3)
_cell_angle_gamma                90.00
_cell_volume                     10347.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2759
_cell_measurement_theta_min      2.847
_cell_measurement_theta_max      19.627

_exptl_crystal_description       'Thin Plates'
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5220
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8568
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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 kappa APEXII CCD Area Detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41712
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_av_sigmaI/netI    0.2168
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16615
_reflns_number_gt                7312
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_cell_refinement       
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_reduction        
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'
_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.

Five of the CF3 groups exhibited orientational disorder in the crystal lattice.
In order to maintain their geometries and to restrain their anisotropic
displacement parameters, commands DFIX (64 parameters), DELU (54 parameters),
SIMU (180 parameters) and ISOR (12 parameters) were used.
;

_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^)+(0.1000P)^2^+0.6719P] 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         16615
_refine_ls_number_parameters     1665
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.2028
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2294
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.185
_refine_ls_shift/su_mean         0.004

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
Rh1A Rh 0.22970(6) 0.39639(2) 0.82670(4) 0.0283(3) Uani 1 1 d . A 1
C1A C 0.5031(8) 0.3784(3) 0.8118(5) 0.023(3) Uani 1 1 d . A 1
O1A O 0.5248(5) 0.36373(18) 0.7561(3) 0.0276(18) Uani 1 1 d . A 1
H1A H 0.5876 0.3685 0.7515 0.041 Uiso 1 1 calc R A 1
C11A C 0.4333(8) 0.3501(3) 0.8372(5) 0.028(3) Uani 1 1 d . A 1
N12A N 0.3367(6) 0.3555(2) 0.8528(4) 0.033(2) Uani 1 1 d . A 1
C13A C 0.3117(9) 0.3218(3) 0.8795(6) 0.046(4) Uani 1 1 d . A 1
H13A H 0.2484 0.3168 0.8958 0.055 Uiso 1 1 calc R A 1
C14A C 0.3910(9) 0.2985(3) 0.8781(6) 0.053(4) Uani 1 1 d . A 1
H14A H 0.3945 0.2740 0.8934 0.063 Uiso 1 1 calc R A 1
N15A N 0.4668(6) 0.3156(2) 0.8507(4) 0.034(3) Uani 1 1 d . A 1
C16A C 0.5613(9) 0.2963(3) 0.8369(6) 0.051(4) Uani 1 1 d . A 1
H16A H 0.5667 0.2988 0.7942 0.076 Uiso 1 1 calc R A 1
H16B H 0.5566 0.2700 0.8470 0.076 Uiso 1 1 calc R A 1
H16C H 0.6239 0.3071 0.8602 0.076 Uiso 1 1 calc R A 1
C21A C 0.4533(8) 0.4165(3) 0.8014(5) 0.023(3) Uani 1 1 d . A 1
N22A N 0.3536(6) 0.4252(2) 0.7977(4) 0.029(2) Uani 1 1 d . A 1
C23A C 0.3452(9) 0.4618(3) 0.7800(6) 0.043(3) Uani 1 1 d . A 1
H23A H 0.2816 0.4756 0.7728 0.052 Uiso 1 1 calc R A 1
C24A C 0.4421(8) 0.4745(3) 0.7748(5) 0.038(3) Uani 1 1 d . A 1
H24A H 0.4594 0.4989 0.7642 0.045 Uiso 1 1 calc R A 1
N25A N 0.5111(6) 0.4462(2) 0.7872(4) 0.031(2) Uani 1 1 d . A 1
C26A C 0.6254(7) 0.4493(3) 0.7865(5) 0.036(3) Uani 1 1 d . A 1
H26A H 0.6618 0.4465 0.8272 0.054 Uiso 1 1 calc R A 1
H26B H 0.6418 0.4736 0.7707 0.054 Uiso 1 1 calc R A 1
H26C H 0.6488 0.4298 0.7610 0.054 Uiso 1 1 calc R A 1
C31A C 0.6056(8) 0.3813(3) 0.8538(5) 0.023(3) Uani 1 1 d . A 1
N32A N 0.6993(6) 0.3729(2) 0.8391(4) 0.028(2) Uani 1 1 d . A 1
C33A C 0.7669(9) 0.3800(3) 0.8895(5) 0.030(3) Uani 1 1 d . A 1
H33A H 0.8411 0.3769 0.8926 0.036 Uiso 1 1 calc R A 1
C34A C 0.7164(8) 0.3921(3) 0.9343(5) 0.030(3) Uani 1 1 d . A 1
H34A H 0.7468 0.3986 0.9735 0.036 Uiso 1 1 calc R A 1
N35A N 0.6115(6) 0.3930(2) 0.9113(4) 0.027(2) Uani 1 1 d . A 1
C36A C 0.5285(8) 0.4050(3) 0.9449(6) 0.048(4) Uani 1 1 d . A 1
H36D H 0.4887 0.4252 0.9235 0.072 Uiso 1 1 calc R A 1
H36E H 0.5598 0.4138 0.9844 0.072 Uiso 1 1 calc R A 1
H36F H 0.4809 0.3843 0.9496 0.072 Uiso 1 1 calc R A 1
C2A C 0.1229(9) 0.3746(3) 0.8614(6) 0.045(4) Uani 1 1 d . A 1
O2A O 0.0588(6) 0.3622(2) 0.8852(4) 0.062(3) Uani 1 1 d . A 1
C3A C 0.1317(8) 0.4327(3) 0.8018(5) 0.032(3) Uani 1 1 d . A 1
O3A O 0.0729(6) 0.4558(2) 0.7855(4) 0.045(2) Uani 1 1 d . A 1
Rh1B Rh 1.17179(6) 0.35312(2) 0.69856(4) 0.0270(2) Uani 1 1 d . B 1
C1B C 0.8969(8) 0.3711(3) 0.7134(5) 0.021(2) Uani 1 1 d . B 1
O1B O 0.8737(5) 0.38626(17) 0.7676(3) 0.0233(17) Uani 1 1 d . B 1
H1B H 0.9267 0.3977 0.7844 0.035 Uiso 1 1 calc R B 1
C11B C 0.9663(7) 0.3985(3) 0.6851(4) 0.022(2) Uani 1 1 d . B 1
N12B N 1.0632(6) 0.3938(2) 0.6715(4) 0.026(2) Uani 1 1 d . B 1
C13B C 1.0888(8) 0.4261(3) 0.6445(5) 0.032(3) Uani 1 1 d . B 1
H13B H 1.1546 0.4310 0.6308 0.039 Uiso 1 1 calc R B 1
C14B C 1.0074(8) 0.4496(3) 0.6403(5) 0.035(3) Uani 1 1 d . B 1
H14B H 1.0036 0.4734 0.6225 0.042 Uiso 1 1 calc R B 1
N15B N 0.9302(6) 0.4322(2) 0.6673(4) 0.031(2) Uani 1 1 d . B 1
C16B C 0.8295(8) 0.4504(3) 0.6737(6) 0.051(4) Uani 1 1 d . B 1
H16D H 0.7726 0.4386 0.6470 0.076 Uiso 1 1 calc R B 1
H16E H 0.8336 0.4766 0.6634 0.076 Uiso 1 1 calc R B 1
H16F H 0.8152 0.4481 0.7152 0.076 Uiso 1 1 calc R B 1
C21B C 0.9478(7) 0.3333(3) 0.7264(5) 0.022(2) Uani 1 1 d . B 1
N22B N 1.0491(6) 0.3248(2) 0.7281(4) 0.032(2) Uani 1 1 d . B 1
C23B C 1.0564(9) 0.2880(3) 0.7468(6) 0.049(4) Uani 1 1 d . B 1
H23B H 1.1196 0.2739 0.7527 0.059 Uiso 1 1 calc R B 1
C24B C 0.9613(9) 0.2756(3) 0.7551(6) 0.049(4) Uani 1 1 d . B 1
H24B H 0.9448 0.2515 0.7680 0.059 Uiso 1 1 calc R B 1
N25B N 0.8919(6) 0.3040(2) 0.7418(4) 0.032(2) Uani 1 1 d . B 1
C26B C 0.7784(8) 0.3004(3) 0.7453(6) 0.044(4) Uani 1 1 d . B 1
H26D H 0.7567 0.3194 0.7721 0.066 Uiso 1 1 calc R B 1
H26E H 0.7640 0.2759 0.7607 0.066 Uiso 1 1 calc R B 1
H26F H 0.7390 0.3036 0.7054 0.066 Uiso 1 1 calc R B 1
C31B C 0.7933(8) 0.3658(3) 0.6715(5) 0.029(3) Uani 1 1 d . B 1
N32B N 0.7874(6) 0.3523(3) 0.6162(4) 0.041(3) Uani 1 1 d . B 1
C33B C 0.6850(9) 0.3531(4) 0.5938(6) 0.053(4) Uani 1 1 d . B 1
H33B H 0.6560 0.3459 0.5545 0.064 Uiso 1 1 calc R B 1
C34B C 0.6307(8) 0.3657(3) 0.6365(5) 0.031(3) Uani 1 1 d . B 1
H34B H 0.5561 0.3680 0.6329 0.037 Uiso 1 1 calc R B 1
N35B N 0.6987(6) 0.3747(2) 0.6857(4) 0.030(2) Uani 1 1 d . B 1
C36B C 0.8735(10) 0.3401(4) 0.5837(6) 0.076(5) Uani 1 1 d . B 1
H36A H 0.9155 0.3616 0.5747 0.114 Uiso 1 1 calc R B 1
H36B H 0.8440 0.3281 0.5463 0.114 Uiso 1 1 calc R B 1
H36C H 0.9186 0.3226 0.6084 0.114 Uiso 1 1 calc R B 1
C2B C 1.2670(9) 0.3162(3) 0.7215(6) 0.038(3) Uani 1 1 d . B 1
O2B O 1.3262(6) 0.2934(2) 0.7375(4) 0.055(3) Uani 1 1 d . B 1
C3B C 1.2794(9) 0.3758(3) 0.6661(6) 0.042(3) Uani 1 1 d . B 1
O3B O 1.3477(6) 0.3900(2) 0.6465(4) 0.059(3) Uani 1 1 d . B 1
B1A B 0.9695(8) 0.3780(3) 0.0909(6) 0.025(3) Uani 1 1 d . C 1
C51A C 1.0936(7) 0.3709(3) 0.0854(4) 0.020(2) Uani 1 1 d . C 1
C52A C 1.1657(7) 0.3997(3) 0.0826(5) 0.028(3) Uani 1 1 d . C 1
H52A H 1.1404 0.4245 0.0807 0.033 Uiso 1 1 calc R C 1
C53A C 1.2711(8) 0.3936(3) 0.0824(5) 0.032(3) Uani 1 1 d . C 1
C54A C 1.3129(8) 0.3578(3) 0.0857(5) 0.033(3) Uani 1 1 d . C 1
H54A H 1.3864 0.3537 0.0861 0.039 Uiso 1 1 calc R C 1
C55A C 1.2441(7) 0.3285(3) 0.0883(5) 0.030(3) Uani 1 1 d . C 1
C56A C 1.1367(7) 0.3345(3) 0.0890(5) 0.025(3) Uani 1 1 d . C 1
H56A H 1.0913 0.3140 0.0919 0.030 Uiso 1 1 calc R C 1
C57A C 1.3451(9) 0.4244(4) 0.0777(7) 0.051(4) Uani 1 1 d . C 1
F1A F 1.4407(5) 0.4195(2) 0.1059(5) 0.112(4) Uani 1 1 d . C 1
F2A F 1.3122(4) 0.45699(17) 0.0939(3) 0.0437(18) Uani 1 1 d . C 1
F3A F 1.3587(8) 0.4299(2) 0.0199(4) 0.104(4) Uani 1 1 d . C 1
C58A C 1.2867(10) 0.2902(3) 0.0902(7) 0.050(4) Uani 1 1 d . C 1
F4A F 1.3133(6) 0.2804(2) 0.0365(4) 0.081(3) Uani 1 1 d . C 1
F5A F 1.3769(5) 0.28689(18) 0.1266(4) 0.072(3) Uani 1 1 d . C 1
F6A F 1.2232(5) 0.26516(17) 0.1052(4) 0.078(3) Uani 1 1 d . C 1
C61A C 0.9584(7) 0.3790(3) 0.1620(5) 0.026(3) Uani 1 1 d . C 1
C62A C 0.9818(7) 0.4114(3) 0.1960(5) 0.031(3) Uani 1 1 d . C 1
H62A H 1.0011 0.4331 0.1764 0.038 Uiso 1 1 calc R C 1
C63A C 0.9776(8) 0.4126(3) 0.2573(6) 0.037(3) Uani 1 1 d . C 1
C64A C 0.9552(9) 0.3812(3) 0.2872(5) 0.041(3) Uani 1 1 d . C 1
H64A H 0.9536 0.3816 0.3291 0.050 Uiso 1 1 calc R C 1
C65A C 0.9348(8) 0.3484(3) 0.2548(6) 0.037(3) Uani 1 1 d . C 1
C66A C 0.9372(7) 0.3477(3) 0.1943(5) 0.026(3) Uani 1 1 d . C 1
H66A H 0.9239 0.3249 0.1737 0.031 Uiso 1 1 calc R C 1
C67A C 0.9995(6) 0.44764(18) 0.2919(3) 0.075(2) Uani 1 1 d DU C 1
F7A F 1.0196(10) 0.4763(4) 0.2581(6) 0.073(3) Uani 0.50 1 d PDU C 1
F8A F 0.9239(8) 0.4576(4) 0.3234(5) 0.075(3) Uani 0.50 1 d PDU C 1
F9A F 1.0867(8) 0.4425(4) 0.3310(5) 0.080(3) Uani 0.50 1 d PDU C 1
F7' F 1.0584(9) 0.4719(4) 0.2670(6) 0.074(3) Uani 0.50 1 d PDU D 2
F8' F 0.9043(6) 0.4636(4) 0.2910(6) 0.075(3) Uani 0.50 1 d PDU E 2
F9' F 1.0388(10) 0.4448(4) 0.3493(4) 0.077(3) Uani 0.50 1 d PDU F 2
C68A C 0.9062(6) 0.31454(18) 0.2881(3) 0.068(2) Uani 1 1 d DU . .
F10A F 0.9727(9) 0.3129(4) 0.3391(4) 0.074(3) Uani 0.50 1 d PDU C 1
F11A F 0.8098(7) 0.3164(4) 0.3041(6) 0.070(3) Uani 0.50 1 d PDU C 1
F12A F 0.9147(10) 0.2829(3) 0.2598(6) 0.067(3) Uani 0.50 1 d PDU C 1
F10' F 0.9187(10) 0.3147(4) 0.3474(3) 0.067(3) Uani 0.50 1 d PDU C 2
F11' F 0.8046(6) 0.3064(4) 0.2703(5) 0.075(3) Uani 0.50 1 d PDU C 2
F12' F 0.9606(9) 0.2856(3) 0.2713(6) 0.066(3) Uani 0.50 1 d PDU C 2
C71A C 0.8902(7) 0.3462(2) 0.0568(5) 0.022(3) Uani 1 1 d . . .
C72A C 0.7897(8) 0.3421(3) 0.0713(5) 0.026(3) Uani 1 1 d . C .
H72A H 0.7695 0.3559 0.1039 0.031 Uiso 1 1 calc R . .
C73A C 0.7181(7) 0.3188(3) 0.0402(5) 0.031(3) Uani 1 1 d . . .
C74A C 0.7421(8) 0.2978(3) -0.0085(6) 0.036(3) Uani 1 1 d . C .
H74A H 0.6915 0.2821 -0.0305 0.043 Uiso 1 1 calc R . .
C75A C 0.8441(8) 0.3012(3) -0.0228(5) 0.028(3) Uani 1 1 d . . .
C76A C 0.9143(8) 0.3252(3) 0.0081(5) 0.025(3) Uani 1 1 d . C .
H76A H 0.9823 0.3277 -0.0040 0.030 Uiso 1 1 calc R . .
C77A C 0.6068(10) 0.3158(4) 0.0560(7) 0.050(4) Uani 1 1 d . C .
C78A C 0.8737(6) 0.27984(19) -0.0749(3) 0.0557(19) Uani 1 1 d DU C .
F13A F 0.5738(5) 0.3462(2) 0.0779(4) 0.079(3) Uani 1 1 d . . .
F14A F 0.6034(6) 0.2905(2) 0.0992(4) 0.083(3) Uani 1 1 d . . .
F15A F 0.5365(6) 0.3045(3) 0.0128(5) 0.107(4) Uani 1 1 d . . .
F16A F 0.9458(9) 0.2548(3) -0.0555(5) 0.060(2) Uani 0.50 1 d PDU C 1
F17A F 0.7902(7) 0.2614(3) -0.1019(5) 0.056(2) Uani 0.50 1 d PDU C 1
F18A F 0.9105(10) 0.3004(3) -0.1157(5) 0.057(2) Uani 0.50 1 d PDU C 1
F16' F 0.8717(10) 0.2433(2) -0.0673(5) 0.058(2) Uani 0.50 1 d PDU C 2
F17' F 0.8120(9) 0.2871(3) -0.1260(4) 0.063(3) Uani 0.50 1 d PDU C 2
F18' F 0.9725(7) 0.2875(3) -0.0860(6) 0.060(2) Uani 0.50 1 d PDU C 2
C81A C 0.9233(7) 0.4160(3) 0.0572(5) 0.021(2) Uani 1 1 d . . .
C82A C 0.8396(8) 0.4355(3) 0.0771(5) 0.025(3) Uani 1 1 d . C .
H82A H 0.8149 0.4283 0.1133 0.030 Uiso 1 1 calc R . .
C83A C 0.7928(7) 0.4649(3) 0.0453(5) 0.028(3) Uani 1 1 d . . .
C84A C 0.8253(8) 0.4768(3) -0.0071(5) 0.030(3) Uani 1 1 d . C .
H84A H 0.7921 0.4971 -0.0286 0.036 Uiso 1 1 calc R . .
C85A C 0.9083(7) 0.4580(3) -0.0278(5) 0.022(2) Uani 1 1 d . . .
C86A C 0.9551(7) 0.4280(3) 0.0042(5) 0.022(2) Uani 1 1 d . C .
H86A H 1.0110 0.4154 -0.0110 0.026 Uiso 1 1 calc R . .
C87A C 0.6973(5) 0.4841(3) 0.0674(4) 0.067(2) Uani 1 1 d DU C .
F19A F 0.6463(10) 0.4621(3) 0.1015(5) 0.066(3) Uani 0.50 1 d PDU C 1
F20A F 0.7283(12) 0.5134(3) 0.0975(6) 0.070(3) Uani 0.50 1 d PDU C 1
F21A F 0.6267(9) 0.4938(4) 0.0210(5) 0.069(3) Uani 0.50 1 d PDU C 1
F19' F 0.6815(10) 0.4737(4) 0.1220(4) 0.070(3) Uani 0.50 1 d PDU C 2
F20' F 0.7150(12) 0.5217(3) 0.0724(6) 0.067(3) Uani 0.50 1 d PDU C 2
F21' F 0.6055(8) 0.4812(4) 0.0326(5) 0.069(3) Uani 0.50 1 d PDU C 2
C88A C 0.9429(8) 0.4696(3) -0.0855(5) 0.0421(17) Uani 1 1 d DU C .
F22A F 0.9148(10) 0.5037(3) -0.1022(8) 0.045(2) Uani 0.50 1 d PDU C 1
F23A F 0.9106(10) 0.4468(3) -0.1309(7) 0.045(2) Uani 0.50 1 d PDU C 1
F24A F 1.0501(8) 0.4686(3) -0.0828(8) 0.043(2) Uani 0.50 1 d PDU C 1
F22' F 0.9518(10) 0.5061(3) -0.0908(9) 0.042(2) Uani 0.50 1 d PDU C 2
F23' F 0.8754(10) 0.4583(4) -0.1322(7) 0.043(2) Uani 0.50 1 d PDU C 2
F24' F 1.0364(9) 0.4552(3) -0.0922(8) 0.045(2) Uani 0.50 1 d PDU C 2
B1B B 0.4030(8) 0.3738(3) 0.4526(6) 0.019(3) Uani 1 1 d . . .
C51B C 0.3467(7) 0.3753(3) 0.3841(5) 0.021(2) Uani 1 1 d . . .
C52B C 0.3055(7) 0.3438(3) 0.3539(5) 0.024(3) Uani 1 1 d . . .
H52B H 0.3074 0.3210 0.3750 0.028 Uiso 1 1 calc R . .
C53B C 0.2619(7) 0.3443(2) 0.2945(5) 0.022(3) Uani 1 1 d . . .
C54B C 0.2572(7) 0.3772(3) 0.2614(5) 0.025(3) Uani 1 1 d . . .
H54B H 0.2271 0.3778 0.2207 0.030 Uiso 1 1 calc R . .
C55B C 0.2978(8) 0.4087(3) 0.2902(5) 0.021(2) Uani 1 1 d . . .
C56B C 0.3418(7) 0.4074(3) 0.3499(5) 0.023(3) Uani 1 1 d . . .
H56B H 0.3701 0.4295 0.3682 0.028 Uiso 1 1 calc R . .
C57B C 0.2221(10) 0.3092(3) 0.2646(6) 0.039(3) Uani 1 1 d . . .
C58B C 0.3007(10) 0.4439(3) 0.2556(6) 0.038(3) Uani 1 1 d . . .
F1B F 0.1815(7) 0.28659(19) 0.3016(4) 0.082(3) Uani 1 1 d . . .
F2B F 0.3020(6) 0.2904(2) 0.2467(4) 0.091(3) Uani 1 1 d . . .
F3B F 0.1512(5) 0.31322(16) 0.2179(3) 0.0491(19) Uani 1 1 d . . .
F4B F 0.2288(5) 0.44641(16) 0.2088(3) 0.0490(19) Uani 1 1 d . . .
F5B F 0.3948(5) 0.44932(17) 0.2368(3) 0.060(2) Uani 1 1 d . . .
F6B F 0.2881(5) 0.47398(16) 0.2902(3) 0.053(2) Uani 1 1 d . . .
C61B C 0.5276(7) 0.3648(3) 0.4463(5) 0.022(3) Uani 1 1 d . . .
C62B C 0.5590(7) 0.3287(2) 0.4367(4) 0.019(2) Uani 1 1 d . . .
H62B H 0.5084 0.3094 0.4357 0.023 Uiso 1 1 calc R . .
C63B C 0.6621(7) 0.3200(3) 0.4286(5) 0.025(3) Uani 1 1 d . . .
C64B C 0.7388(8) 0.3474(3) 0.4304(5) 0.036(3) Uani 1 1 d . . .
H64B H 0.8100 0.3416 0.4265 0.043 Uiso 1 1 calc R . .
C65B C 0.7079(7) 0.3834(3) 0.4381(5) 0.025(3) Uani 1 1 d . . .
C66B C 0.6042(7) 0.3918(3) 0.4454(5) 0.025(3) Uani 1 1 d . . .
H66B H 0.5852 0.4169 0.4499 0.030 Uiso 1 1 calc R . .
C67B C 0.6915(9) 0.2805(3) 0.4203(6) 0.038(3) Uani 1 1 d . . .
C68B C 0.7859(10) 0.4134(4) 0.4436(8) 0.057(4) Uani 1 1 d . . .
F7B F 0.6513(5) 0.25808(17) 0.4563(4) 0.066(3) Uani 1 1 d . . .
F8B F 0.6572(7) 0.26823(19) 0.3657(4) 0.084(3) Uani 1 1 d . . .
F9B F 0.7949(5) 0.27493(17) 0.4298(4) 0.074(3) Uani 1 1 d . . .
F10B F 0.8807(5) 0.40300(18) 0.4307(4) 0.071(3) Uani 1 1 d . . .
F11B F 0.7586(6) 0.4405(2) 0.4005(5) 0.092(3) Uani 1 1 d . . .
F12B F 0.7948(7) 0.4313(3) 0.4918(5) 0.129(5) Uani 1 1 d . . .
C71B C 0.3820(8) 0.4121(2) 0.4874(5) 0.023(3) Uani 1 1 d . . .
C72B C 0.4549(7) 0.4293(2) 0.5308(5) 0.024(3) Uani 1 1 d . . .
H72B H 0.5239 0.4192 0.5391 0.029 Uiso 1 1 calc R . .
C73B C 0.4295(7) 0.4603(2) 0.5622(5) 0.022(3) Uani 1 1 d . . .
C74B C 0.3282(7) 0.4754(3) 0.5519(5) 0.024(3) Uani 1 1 d . . .
H74B H 0.3104 0.4968 0.5728 0.028 Uiso 1 1 calc R . .
C75B C 0.2550(7) 0.4585(3) 0.5107(5) 0.025(3) Uani 1 1 d . . .
C76B C 0.2811(7) 0.4284(2) 0.4790(5) 0.023(3) Uani 1 1 d . . .
H76B H 0.2287 0.4180 0.4501 0.028 Uiso 1 1 calc R . .
C77B C 0.5138(9) 0.4786(3) 0.6051(6) 0.034(3) Uani 1 1 d . . .
C78B C 0.1465(8) 0.4749(3) 0.4963(6) 0.030(3) Uani 1 1 d . . .
F13B F 0.5990(5) 0.4867(2) 0.5818(4) 0.079(3) Uani 1 1 d . . .
F14B F 0.4823(5) 0.50820(19) 0.6300(4) 0.071(3) Uani 1 1 d . . .
F15B F 0.5471(6) 0.4557(2) 0.6496(4) 0.066(2) Uani 1 1 d . . .
F16B F 0.1187(4) 0.49332(16) 0.5432(3) 0.0396(17) Uani 1 1 d . . .
F17B F 0.0735(4) 0.44838(16) 0.4848(3) 0.053(2) Uani 1 1 d . . .
F18B F 0.1371(5) 0.49741(18) 0.4510(3) 0.0466(18) Uani 1 1 d . . .
C81B C 0.3504(7) 0.3412(2) 0.4910(5) 0.017(2) Uani 1 1 d . . .
C82B C 0.2399(7) 0.3346(3) 0.4828(5) 0.029(3) Uani 1 1 d . . .
H82B H 0.1966 0.3488 0.4538 0.035 Uiso 1 1 calc R . .
C83B C 0.1933(8) 0.3086(3) 0.5148(5) 0.030(3) Uani 1 1 d . . .
C84B C 0.2546(9) 0.2884(3) 0.5584(6) 0.036(3) Uani 1 1 d . . .
H84B H 0.2226 0.2707 0.5815 0.044 Uiso 1 1 calc R . .
C85B C 0.3614(8) 0.2940(2) 0.5683(5) 0.025(3) Uani 1 1 d . . .
C86B C 0.4086(7) 0.3206(2) 0.5347(4) 0.019(2) Uani 1 1 d . . .
H86B H 0.4827 0.3244 0.5424 0.023 Uiso 1 1 calc R . .
C87B C 0.0796(9) 0.3016(3) 0.5016(7) 0.048(4) Uani 1 1 d . . .
C88B C 0.4313(10) 0.2713(3) 0.6115(6) 0.042(3) Uani 1 1 d . . .
F19B F 0.5080(6) 0.25380(19) 0.5858(3) 0.065(2) Uani 1 1 d . . .
F20B F 0.4827(5) 0.29118(18) 0.6558(3) 0.055(2) Uani 1 1 d . . .
F21B F 0.3814(6) 0.24499(17) 0.6379(3) 0.058(2) Uani 1 1 d . . .
F22B F 0.0380(5) 0.28698(18) 0.5470(4) 0.062(2) Uani 1 1 d . . .
F23B F 0.0237(5) 0.33178(17) 0.4845(4) 0.058(2) Uani 1 1 d . . .
F24B F 0.0585(5) 0.2771(2) 0.4556(4) 0.063(2) Uani 1 1 d . . .
C1AB C 0.594(2) 0.3787(5) 0.2776(6) 0.084(10) Uani 0.50 1 d PDU . .
Cl1A Cl 0.5323(14) 0.3467(4) 0.2285(7) 0.073(6) Uani 0.25 1 d PD G 1
Cl1B Cl 0.660(2) 0.4137(5) 0.2472(10) 0.107(10) Uani 0.25 1 d PDU G 1
Cl2A Cl 0.5438(14) 0.3361(4) 0.2549(9) 0.149(14) Uani 0.25 1 d PD G 2
Cl2B Cl 0.6627(15) 0.4017(5) 0.2284(9) 0.103(9) Uani 0.25 1 d PD G 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
Rh1A 0.0237(5) 0.0311(5) 0.0308(6) -0.0008(4) 0.0059(4) -0.0028(4)
C1A 0.030(6) 0.021(6) 0.018(7) 0.001(5) 0.002(5) -0.013(5)
O1A 0.019(4) 0.035(4) 0.029(5) -0.005(4) 0.003(3) -0.005(3)
C11A 0.022(6) 0.035(6) 0.028(8) 0.008(6) 0.001(5) -0.001(5)
N12A 0.034(5) 0.031(5) 0.036(7) 0.011(5) 0.008(5) -0.003(4)
C13A 0.029(7) 0.045(7) 0.068(10) 0.028(7) 0.027(7) -0.009(6)
C14A 0.033(7) 0.037(7) 0.087(12) 0.038(7) 0.006(7) -0.010(6)
N15A 0.021(5) 0.023(5) 0.059(8) 0.019(5) 0.005(5) 0.000(4)
C16A 0.041(7) 0.021(6) 0.091(12) 0.024(7) 0.010(8) -0.002(5)
C21A 0.029(6) 0.018(6) 0.022(7) 0.000(5) 0.007(5) -0.007(4)
N22A 0.027(5) 0.026(5) 0.035(7) -0.003(4) 0.006(5) -0.005(4)
C23A 0.041(7) 0.027(7) 0.064(10) 0.006(6) 0.016(7) 0.012(5)
C24A 0.037(7) 0.016(6) 0.063(10) 0.011(6) 0.017(7) -0.001(5)
N25A 0.026(5) 0.020(5) 0.049(7) 0.008(4) 0.014(5) -0.002(4)
C26A 0.029(6) 0.034(7) 0.044(9) 0.018(6) 0.003(6) -0.010(5)
C31A 0.028(6) 0.020(6) 0.018(8) -0.004(5) -0.007(5) -0.008(4)
N32A 0.019(5) 0.029(5) 0.034(7) -0.002(5) 0.001(5) -0.006(4)
C33A 0.037(7) 0.030(6) 0.022(8) -0.004(5) 0.000(6) -0.008(5)
C34A 0.041(7) 0.030(6) 0.014(8) 0.003(5) -0.010(6) -0.016(5)
N35A 0.023(5) 0.024(5) 0.034(7) -0.002(5) 0.006(5) -0.002(4)
C36A 0.037(7) 0.066(9) 0.041(9) -0.027(7) 0.009(7) -0.009(6)
C2A 0.039(7) 0.043(8) 0.055(10) -0.003(7) 0.019(7) 0.000(6)
O2A 0.035(5) 0.078(7) 0.076(8) 0.023(5) 0.024(5) 0.001(4)
C3A 0.025(6) 0.047(8) 0.024(8) -0.006(6) 0.005(6) -0.013(5)
O3A 0.032(5) 0.058(6) 0.044(6) -0.001(5) 0.003(4) 0.016(4)
Rh1B 0.0195(4) 0.0279(5) 0.0328(6) 0.0004(4) 0.0003(4) 0.0032(4)
C1B 0.028(6) 0.020(5) 0.013(7) -0.009(5) -0.002(5) -0.005(4)
O1B 0.024(4) 0.025(4) 0.018(5) -0.007(3) -0.005(3) -0.009(3)
C11B 0.019(5) 0.028(6) 0.017(7) 0.011(5) -0.004(5) -0.007(5)
N12B 0.023(5) 0.029(5) 0.026(6) 0.007(4) 0.004(4) 0.000(4)
C13B 0.024(6) 0.030(6) 0.043(9) 0.021(6) 0.006(6) 0.002(5)
C14B 0.026(6) 0.048(7) 0.031(8) 0.021(6) -0.002(6) -0.008(5)
N15B 0.021(5) 0.036(6) 0.037(7) 0.007(5) 0.004(5) -0.004(4)
C16B 0.018(6) 0.029(7) 0.105(13) 0.028(7) 0.008(7) 0.013(5)
C21B 0.013(5) 0.028(6) 0.021(7) -0.002(5) -0.008(5) 0.004(4)
N22B 0.029(5) 0.029(5) 0.037(7) 0.006(5) 0.000(5) 0.004(4)
C23B 0.039(7) 0.026(7) 0.086(12) 0.026(7) 0.017(8) 0.007(5)
C24B 0.041(8) 0.023(7) 0.085(12) 0.005(7) 0.017(8) -0.002(5)
N25B 0.026(5) 0.023(5) 0.050(7) -0.002(5) 0.011(5) -0.001(4)
C26B 0.022(6) 0.036(7) 0.077(11) 0.000(7) 0.015(7) -0.005(5)
C31B 0.030(7) 0.032(6) 0.025(8) -0.002(6) -0.002(6) -0.008(5)
N32B 0.020(5) 0.075(7) 0.027(7) -0.026(6) 0.005(5) 0.002(5)
C33B 0.022(7) 0.098(11) 0.038(10) -0.018(8) 0.001(6) -0.010(7)
C34B 0.015(6) 0.048(7) 0.028(8) -0.002(6) -0.006(5) -0.007(5)
N35B 0.022(5) 0.038(5) 0.030(7) -0.008(5) 0.003(5) -0.004(4)
C36B 0.046(8) 0.130(13) 0.053(11) -0.048(10) 0.012(8) 0.022(8)
C2B 0.032(7) 0.034(7) 0.049(9) -0.006(6) 0.009(6) 0.003(5)
O2B 0.040(5) 0.045(5) 0.078(8) 0.008(5) 0.001(5) 0.016(4)
C3B 0.038(7) 0.040(7) 0.048(9) -0.002(6) 0.007(7) 0.024(6)
O3B 0.027(5) 0.075(7) 0.079(8) 0.021(5) 0.016(5) 0.011(4)
B1A 0.007(6) 0.032(7) 0.034(9) 0.001(6) -0.001(6) 0.005(5)
C51A 0.012(5) 0.037(6) 0.009(6) -0.005(5) -0.007(4) 0.000(4)
C52A 0.023(6) 0.032(6) 0.028(8) -0.005(5) 0.005(5) 0.007(5)
C53A 0.028(6) 0.038(7) 0.028(8) 0.006(6) 0.000(5) -0.006(5)
C54A 0.015(5) 0.037(7) 0.045(9) 0.008(6) -0.001(5) 0.004(5)
C55A 0.018(6) 0.035(7) 0.036(8) -0.010(6) 0.003(5) 0.005(5)
C56A 0.019(6) 0.027(6) 0.026(8) 0.005(5) -0.007(5) -0.003(5)
C57A 0.028(7) 0.058(9) 0.071(12) 0.016(8) 0.019(7) -0.007(6)
F1A 0.014(4) 0.067(5) 0.244(14) 0.048(7) -0.029(5) -0.005(4)
F2A 0.029(4) 0.048(4) 0.055(5) 0.007(4) 0.009(4) -0.008(3)
F3A 0.147(9) 0.076(6) 0.112(9) -0.007(6) 0.098(8) -0.032(5)
C58A 0.031(8) 0.047(8) 0.072(12) -0.014(8) 0.005(8) 0.009(6)
F4A 0.084(6) 0.070(6) 0.092(8) -0.025(5) 0.018(6) 0.018(4)
F5A 0.037(5) 0.052(5) 0.118(8) 0.003(5) -0.022(5) 0.015(4)
F6A 0.044(5) 0.029(4) 0.163(9) 0.009(5) 0.019(5) 0.009(3)
C61A 0.014(5) 0.038(6) 0.027(7) -0.006(6) 0.002(5) -0.003(5)
C62A 0.020(6) 0.038(7) 0.035(8) -0.002(6) 0.004(5) -0.001(5)
C63A 0.039(7) 0.041(7) 0.029(8) -0.016(6) 0.002(6) -0.009(5)
C64A 0.059(8) 0.051(8) 0.011(8) 0.001(6) -0.006(6) 0.010(6)
C65A 0.031(6) 0.041(7) 0.040(9) 0.016(6) 0.009(6) 0.000(5)
C66A 0.028(6) 0.024(6) 0.025(8) 0.002(5) 0.003(5) 0.008(5)
C67A 0.090(5) 0.080(4) 0.060(5) -0.047(4) 0.031(4) -0.037(4)
F7A 0.085(6) 0.076(5) 0.063(6) -0.046(4) 0.026(5) -0.037(5)
F8A 0.093(5) 0.080(5) 0.059(6) -0.054(5) 0.032(5) -0.037(5)
F9A 0.095(6) 0.087(5) 0.063(6) -0.043(5) 0.028(5) -0.031(5)
F7' 0.088(5) 0.078(5) 0.061(5) -0.045(4) 0.031(5) -0.038(4)
F8' 0.090(5) 0.080(5) 0.060(6) -0.049(4) 0.033(5) -0.037(4)
F9' 0.093(5) 0.082(4) 0.060(5) -0.046(4) 0.029(5) -0.037(4)
C68A 0.083(5) 0.070(4) 0.053(5) 0.016(4) 0.025(4) -0.008(4)
F10A 0.093(6) 0.073(5) 0.059(6) 0.014(4) 0.017(5) -0.009(6)
F11A 0.086(5) 0.074(5) 0.056(6) 0.018(5) 0.031(5) -0.009(5)
F12A 0.082(6) 0.067(5) 0.056(6) 0.015(4) 0.024(5) -0.011(5)
F10' 0.084(6) 0.071(5) 0.051(5) 0.019(4) 0.031(5) -0.010(5)
F11' 0.085(5) 0.080(5) 0.064(6) 0.026(5) 0.019(5) -0.009(5)
F12' 0.084(6) 0.063(5) 0.054(6) 0.012(4) 0.023(5) -0.014(5)
C71A 0.020(5) 0.022(6) 0.023(7) 0.004(5) 0.001(5) 0.003(4)
C72A 0.034(6) 0.026(6) 0.018(7) 0.001(5) -0.001(5) 0.000(5)
C73A 0.012(5) 0.032(6) 0.047(9) -0.005(6) -0.002(5) -0.002(5)
C74A 0.026(6) 0.017(6) 0.062(10) 0.006(6) -0.008(6) -0.009(5)
C75A 0.044(7) 0.018(6) 0.022(8) 0.008(5) 0.001(6) 0.009(5)
C76A 0.021(6) 0.018(6) 0.034(8) 0.005(5) 0.001(5) 0.008(4)
C77A 0.035(8) 0.046(8) 0.072(12) -0.002(8) 0.016(8) -0.015(6)
C78A 0.079(5) 0.045(4) 0.043(5) -0.016(3) 0.007(4) 0.007(3)
F13A 0.032(4) 0.059(5) 0.153(9) -0.021(5) 0.040(5) -0.001(3)
F14A 0.056(5) 0.083(6) 0.123(9) 0.029(6) 0.055(6) -0.001(4)
F15A 0.029(5) 0.180(10) 0.115(9) -0.060(8) 0.014(5) -0.035(5)
F16A 0.083(6) 0.052(5) 0.046(6) -0.016(4) 0.005(5) 0.014(4)
F17A 0.077(6) 0.046(5) 0.045(6) -0.019(4) 0.009(4) 0.005(4)
F18A 0.086(6) 0.044(5) 0.042(6) -0.018(4) 0.011(5) 0.002(4)
F16' 0.087(6) 0.044(4) 0.044(6) -0.014(4) 0.011(5) 0.004(4)
F17' 0.086(6) 0.055(5) 0.046(6) -0.017(4) 0.004(5) 0.021(5)
F18' 0.082(5) 0.053(5) 0.044(6) -0.018(4) 0.011(4) 0.000(4)
C81A 0.013(5) 0.025(6) 0.022(7) -0.013(5) -0.006(5) -0.005(4)
C82A 0.034(6) 0.023(6) 0.016(7) -0.004(5) 0.000(5) -0.002(5)
C83A 0.020(6) 0.032(6) 0.030(8) 0.002(6) -0.002(5) 0.007(5)
C84A 0.039(7) 0.026(6) 0.023(8) -0.003(5) -0.006(6) 0.009(5)
C85A 0.025(6) 0.024(6) 0.014(7) 0.003(5) -0.013(5) -0.008(5)
C86A 0.018(5) 0.031(6) 0.015(7) -0.002(5) -0.006(5) -0.008(4)
C87A 0.054(4) 0.056(4) 0.095(6) -0.014(4) 0.028(4) 0.010(3)
F19A 0.049(5) 0.059(5) 0.096(7) -0.014(4) 0.032(5) 0.011(4)
F20A 0.056(5) 0.060(5) 0.098(7) -0.020(4) 0.029(5) 0.008(4)
F21A 0.052(5) 0.060(6) 0.099(6) -0.011(4) 0.025(4) 0.006(4)
F19' 0.062(5) 0.059(5) 0.095(6) -0.013(5) 0.032(4) 0.019(4)
F20' 0.057(5) 0.054(5) 0.094(7) -0.017(4) 0.023(5) 0.014(4)
F21' 0.053(5) 0.062(6) 0.099(7) -0.013(5) 0.027(5) 0.007(4)
C88A 0.050(4) 0.041(3) 0.035(4) 0.001(3) 0.004(3) -0.014(3)
F22A 0.055(5) 0.042(4) 0.036(5) 0.004(4) 0.004(5) -0.014(4)
F23A 0.053(5) 0.045(4) 0.036(5) -0.001(4) 0.005(4) -0.019(4)
F24A 0.049(4) 0.043(5) 0.036(5) -0.001(4) 0.006(4) -0.016(4)
F22' 0.049(5) 0.041(3) 0.036(5) 0.004(4) 0.004(5) -0.016(3)
F23' 0.053(5) 0.042(5) 0.035(5) 0.004(4) 0.003(4) -0.018(4)
F24' 0.051(4) 0.045(5) 0.037(5) 0.002(5) 0.006(4) -0.011(4)
B1B 0.018(6) 0.013(6) 0.028(9) -0.004(5) 0.009(6) 0.000(4)
C51B 0.012(5) 0.023(6) 0.027(7) 0.007(5) 0.002(5) 0.000(4)
C52B 0.026(6) 0.026(6) 0.018(7) 0.003(5) -0.002(5) 0.000(4)
C53B 0.027(6) 0.012(5) 0.025(8) -0.007(5) 0.000(5) -0.002(4)
C54B 0.027(6) 0.027(6) 0.019(7) -0.004(5) -0.002(5) 0.004(5)
C55B 0.031(6) 0.017(5) 0.013(7) 0.005(5) -0.005(5) 0.001(4)
C56B 0.011(5) 0.022(6) 0.037(8) -0.004(5) 0.001(5) -0.002(4)
C57B 0.052(8) 0.031(7) 0.027(9) 0.000(6) -0.017(7) 0.002(6)
C58B 0.048(8) 0.032(7) 0.032(9) 0.013(6) 0.000(7) 0.006(6)
F1B 0.139(8) 0.051(5) 0.045(6) 0.015(4) -0.026(5) -0.054(5)
F2B 0.058(5) 0.054(5) 0.151(9) -0.060(5) -0.024(5) 0.015(4)
F3B 0.062(5) 0.034(4) 0.045(6) -0.004(4) -0.017(4) -0.002(3)
F4B 0.060(5) 0.040(4) 0.041(5) 0.020(4) -0.016(4) -0.004(3)
F5B 0.050(5) 0.055(5) 0.078(6) 0.036(4) 0.018(4) -0.006(3)
F6B 0.082(5) 0.026(4) 0.048(5) 0.002(4) -0.001(4) 0.001(3)
C61B 0.017(5) 0.022(6) 0.027(7) -0.001(5) 0.003(5) 0.008(4)
C62B 0.018(5) 0.016(5) 0.020(7) 0.001(5) -0.008(5) -0.004(4)
C63B 0.024(6) 0.032(6) 0.018(7) 0.000(5) 0.000(5) 0.012(5)
C64B 0.021(6) 0.035(7) 0.053(9) -0.016(6) 0.011(6) -0.002(5)
C65B 0.017(5) 0.019(5) 0.040(8) -0.010(5) 0.006(5) -0.005(4)
C66B 0.015(5) 0.023(6) 0.038(8) 0.002(5) 0.004(5) 0.004(4)
C67B 0.031(7) 0.023(6) 0.060(10) 0.001(7) 0.009(7) 0.008(5)
C68B 0.034(8) 0.045(9) 0.097(14) -0.013(9) 0.021(8) -0.015(6)
F7B 0.061(5) 0.032(4) 0.114(7) 0.022(4) 0.043(5) 0.017(3)
F8B 0.133(8) 0.042(5) 0.074(7) -0.033(5) 0.002(6) 0.013(5)
F9B 0.035(4) 0.045(4) 0.150(9) -0.002(5) 0.036(5) 0.019(3)
F10B 0.039(4) 0.050(5) 0.130(8) -0.024(5) 0.034(5) -0.017(3)
F11B 0.074(6) 0.053(5) 0.154(10) 0.008(6) 0.038(6) -0.018(4)
F12B 0.108(8) 0.133(8) 0.164(11) -0.119(9) 0.082(8) -0.097(7)
C71B 0.027(6) 0.013(5) 0.028(8) 0.005(5) 0.000(5) 0.004(4)
C72B 0.018(5) 0.016(5) 0.040(8) 0.009(5) 0.005(5) 0.007(4)
C73B 0.025(6) 0.015(5) 0.027(8) 0.000(5) 0.002(5) -0.002(4)
C74B 0.022(6) 0.020(5) 0.030(8) 0.003(5) 0.009(5) 0.003(4)
C75B 0.016(5) 0.021(6) 0.034(8) 0.000(5) -0.007(5) 0.001(4)
C76B 0.016(5) 0.017(5) 0.034(8) -0.001(5) -0.005(5) -0.001(4)
C77B 0.035(7) 0.026(7) 0.036(9) -0.015(6) -0.012(6) -0.003(5)
C78B 0.018(6) 0.027(6) 0.046(9) -0.009(6) -0.001(6) 0.002(5)
F13B 0.039(4) 0.124(7) 0.073(7) -0.026(5) 0.007(4) -0.043(4)
F14B 0.044(4) 0.056(5) 0.105(7) -0.054(5) -0.027(4) 0.014(3)
F15B 0.080(6) 0.058(5) 0.050(6) 0.002(4) -0.025(4) 0.000(4)
F16B 0.029(4) 0.043(4) 0.048(5) -0.008(3) 0.011(3) 0.009(3)
F17B 0.021(4) 0.042(4) 0.093(6) -0.025(4) -0.001(4) 0.007(3)
F18B 0.043(4) 0.055(4) 0.041(5) 0.021(4) 0.002(4) 0.026(3)
C81B 0.020(5) 0.014(5) 0.019(7) -0.002(5) 0.007(5) 0.000(4)
C82B 0.024(6) 0.023(6) 0.042(8) 0.005(5) 0.006(6) 0.008(5)
C83B 0.027(6) 0.025(6) 0.040(9) 0.000(6) 0.014(6) -0.001(5)
C84B 0.043(8) 0.023(6) 0.050(9) -0.001(6) 0.031(7) 0.002(5)
C85B 0.044(7) 0.009(5) 0.023(8) -0.001(5) 0.008(6) 0.006(5)
C86B 0.021(5) 0.017(5) 0.019(7) -0.008(5) -0.005(5) -0.001(4)
C87B 0.034(7) 0.037(8) 0.078(12) 0.010(8) 0.031(8) 0.010(6)
C88B 0.062(9) 0.030(7) 0.032(9) -0.004(6) 0.000(7) -0.009(6)
F19B 0.068(5) 0.065(5) 0.060(6) 0.015(4) 0.003(5) 0.035(4)
F20B 0.068(5) 0.048(4) 0.041(5) 0.008(4) -0.021(4) -0.012(4)
F21B 0.081(5) 0.037(4) 0.054(6) 0.022(4) -0.003(4) -0.012(4)
F22B 0.042(4) 0.060(5) 0.093(7) 0.021(4) 0.038(5) 0.003(3)
F23B 0.027(4) 0.046(4) 0.104(7) 0.020(4) 0.017(4) 0.012(3)
F24B 0.030(4) 0.068(5) 0.089(7) -0.021(5) 0.001(4) -0.005(3)
C1AB 0.084(10) 0.084(10) 0.084(10) -0.001(2) 0.011(2) 0.002(2)
Cl1A 0.062(10) 0.114(14) 0.038(11) 0.051(11) -0.018(8) 0.018(10)
Cl1B 0.106(10) 0.107(10) 0.108(10) -0.001(2) 0.013(2) 0.001(2)
Cl2A 0.034(10) 0.26(3) 0.15(2) 0.17(2) 0.024(13) 0.016(13)
Cl2B 0.040(10) 0.102(15) 0.16(2) -0.044(16) -0.002(12) -0.017(10)

_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
Rh1A C2A 1.839(11) . ?
Rh1A C3A 1.851(13) . ?
Rh1A N12A 2.048(9) . ?
Rh1A N22A 2.072(7) . ?
C1A O1A 1.425(11) . ?
C1A C11A 1.519(12) . ?
C1A C31A 1.517(14) . ?
C1A C21A 1.520(13) . ?
C11A N12A 1.343(11) . ?
C11A N15A 1.342(12) . ?
N12A C13A 1.413(12) . ?
C13A C14A 1.322(14) . ?
C14A N15A 1.363(12) . ?
N15A C16A 1.465(12) . ?
C21A N22A 1.305(11) . ?
C21A N25A 1.367(11) . ?
N22A C23A 1.384(12) . ?
C23A C24A 1.341(13) . ?
C24A N25A 1.354(12) . ?
N25A C26A 1.468(11) . ?
C31A N32A 1.320(11) . ?
C31A N35A 1.357(13) . ?
N32A C33A 1.359(13) . ?
C33A C34A 1.343(13) . ?
C34A N35A 1.373(13) . ?
N35A C36A 1.452(11) . ?
C2A O2A 1.131(11) . ?
C3A O3A 1.152(12) . ?
Rh1B C2B 1.835(12) . ?
Rh1B C3B 1.836(12) . ?
Rh1B N22B 2.057(8) . ?
Rh1B N12B 2.058(8) . ?
C1B O1B 1.407(10) . ?
C1B C21B 1.527(13) . ?
C1B C11B 1.525(12) . ?
C1B C31B 1.536(14) . ?
C11B N12B 1.328(11) . ?
C11B N15B 1.345(12) . ?
N12B C13B 1.377(11) . ?
C13B C14B 1.338(13) . ?
C14B N15B 1.377(11) . ?
N15B C16B 1.470(11) . ?
C21B N22B 1.327(11) . ?
C21B N25B 1.347(11) . ?
N22B C23B 1.397(12) . ?
C23B C24B 1.332(14) . ?
C24B N25B 1.365(13) . ?
N25B C26B 1.469(11) . ?
C31B N32B 1.334(13) . ?
C31B N35B 1.331(12) . ?
N32B C33B 1.340(14) . ?
N32B C36B 1.469(12) . ?
C33B C34B 1.342(14) . ?
C34B N35B 1.357(13) . ?
C2B O2B 1.145(12) . ?
C3B O3B 1.150(12) . ?
B1A C51A 1.628(13) . ?
B1A C61A 1.631(16) . ?
B1A C81A 1.641(15) . ?
B1A C71A 1.654(15) . ?
C51A C52A 1.398(13) . ?
C51A C56A 1.423(13) . ?
C52A C53A 1.367(13) . ?
C53A C54A 1.399(13) . ?
C53A C57A 1.474(14) . ?
C54A C55A 1.382(13) . ?
C55A C56A 1.393(12) . ?
C55A C58A 1.485(15) . ?
C57A F1A 1.314(14) . ?
C57A F2A 1.318(13) . ?
C57A F3A 1.355(15) . ?
C58A F6A 1.292(13) . ?
C58A F5A 1.331(14) . ?
C58A F4A 1.350(14) . ?
C61A C66A 1.391(13) . ?
C61A C62A 1.410(14) . ?
C62A C63A 1.392(15) . ?
C63A C64A 1.370(14) . ?
C63A C67A 1.496(12) . ?
C64A C65A 1.397(15) . ?
C65A C66A 1.370(15) . ?
C65A C68A 1.507(12) . ?
C67A F8A 1.323(4) . ?
C67A F7A 1.330(4) . ?
C67A F9A 1.341(4) . ?
C68A F12A 1.320(4) . ?
C68A F10' 1.328(4) . ?
C68A F11A 1.332(4) . ?
C68A F12' 1.338(4) . ?
C68A F10A 1.340(4) . ?
C68A F11' 1.341(4) . ?
C71A C72A 1.376(12) . ?
C71A C76A 1.403(13) . ?
C72A C73A 1.369(14) . ?
C73A C74A 1.404(14) . ?
C73A C77A 1.516(14) . ?
C74A C75A 1.389(13) . ?
C75A C76A 1.370(14) . ?
C75A C78A 1.496(11) . ?
C77A F13A 1.298(13) . ?
C77A F15A 1.303(16) . ?
C77A F14A 1.340(15) . ?
C78A F18A 1.319(4) . ?
C78A F16A 1.325(4) . ?
C78A F16' 1.334(4) . ?
C78A F17' 1.335(4) . ?
C78A F17A 1.337(4) . ?
C78A F18' 1.349(4) . ?
C81A C86A 1.385(13) . ?
C81A C82A 1.405(12) . ?
C82A C83A 1.376(13) . ?
C83A C84A 1.373(13) . ?
C83A C87A 1.542(13) . ?
C84A C85A 1.391(12) . ?
C85A C86A 1.392(13) . ?
C85A C88A 1.492(13) . ?
C87A F20A 1.293(14) . ?
C87A F21' 1.327(4) . ?
C87A F19' 1.331(4) . ?
C87A F19A 1.335(4) . ?
C87A F21A 1.337(4) . ?
C87A F20' 1.381(15) . ?
C88A F22A 1.325(13) . ?
C88A F24' 1.330(13) . ?
C88A F23A 1.336(13) . ?
C88A F22' 1.334(13) . ?
C88A F23' 1.335(13) . ?
C88A F24A 1.364(13) . ?
B1B C51B 1.619(16) . ?
B1B C71B 1.630(14) . ?
B1B C61B 1.651(13) . ?
B1B C81B 1.659(13) . ?
C51B C56B 1.390(13) . ?
C51B C52B 1.397(13) . ?
C52B C53B 1.383(14) . ?
C53B C54B 1.403(13) . ?
C53B C57B 1.493(14) . ?
C54B C55B 1.380(13) . ?
C55B C56B 1.391(14) . ?
C55B C58B 1.495(13) . ?
C57B F3B 1.305(13) . ?
C57B F1B 1.324(12) . ?
C57B F2B 1.333(12) . ?
C58B F4B 1.309(13) . ?
C58B F5B 1.342(11) . ?
C58B F6B 1.361(12) . ?
C61B C66B 1.384(12) . ?
C61B C62B 1.391(12) . ?
C62B C63B 1.391(12) . ?
C63B C64B 1.393(13) . ?
C63B C67B 1.494(13) . ?
C64B C65B 1.377(12) . ?
C65B C66B 1.391(12) . ?
C65B C68B 1.467(14) . ?
C67B F7B 1.301(12) . ?
C67B F9B 1.326(12) . ?
C67B F8B 1.329(14) . ?
C68B F12B 1.260(16) . ?
C68B F10B 1.337(12) . ?
C68B F11B 1.393(17) . ?
C71B C72B 1.405(14) . ?
C71B C76B 1.409(12) . ?
C72B C73B 1.389(12) . ?
C73B C74B 1.397(13) . ?
C73B C77B 1.502(15) . ?
C74B C75B 1.371(14) . ?
C75B C76B 1.368(12) . ?
C75B C78B 1.504(13) . ?
C77B F14B 1.298(11) . ?
C77B F13B 1.306(11) . ?
C77B F15B 1.328(13) . ?
C78B F18B 1.302(12) . ?
C78B F17B 1.339(11) . ?
C78B F16B 1.338(11) . ?
C81B C86B 1.373(13) . ?
C81B C82B 1.421(13) . ?
C82B C83B 1.370(13) . ?
C83B C84B 1.384(16) . ?
C83B C87B 1.467(15) . ?
C84B C85B 1.371(14) . ?
C85B C86B 1.411(12) . ?
C85B C88B 1.480(16) . ?
C87B F22B 1.325(12) . ?
C87B F23B 1.334(12) . ?
C87B F24B 1.364(14) . ?
C88B F21B 1.329(12) . ?
C88B F20B 1.334(13) . ?
C88B F19B 1.359(12) . ?
C1AB Cl2A 1.717(4) . ?
C1AB Cl1A 1.718(4) . ?
C1AB Cl1B 1.718(4) . ?
C1AB Cl2B 1.721(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
C2A Rh1A C3A 85.5(5) . . ?
C2A Rh1A N12A 94.2(4) . . ?
C3A Rh1A N12A 178.8(5) . . ?
C2A Rh1A N22A 172.4(5) . . ?
C3A Rh1A N22A 93.7(4) . . ?
N12A Rh1A N22A 86.8(3) . . ?
O1A C1A C11A 105.9(8) . . ?
O1A C1A C31A 108.9(7) . . ?
C11A C1A C31A 108.2(8) . . ?
O1A C1A C21A 109.2(8) . . ?
C11A C1A C21A 114.4(8) . . ?
C31A C1A C21A 110.1(8) . . ?
N12A C11A N15A 110.6(8) . . ?
N12A C11A C1A 127.5(9) . . ?
N15A C11A C1A 121.8(8) . . ?
C11A N12A C13A 104.8(8) . . ?
C11A N12A Rh1A 129.2(7) . . ?
C13A N12A Rh1A 124.4(7) . . ?
C14A C13A N12A 108.7(8) . . ?
C13A C14A N15A 108.4(9) . . ?
C11A N15A C14A 107.4(8) . . ?
C11A N15A C16A 129.9(8) . . ?
C14A N15A C16A 122.5(9) . . ?
N22A C21A N25A 110.4(8) . . ?
N22A C21A C1A 127.9(8) . . ?
N25A C21A C1A 121.3(8) . . ?
C21A N22A C23A 106.7(8) . . ?
C21A N22A Rh1A 129.8(7) . . ?
C23A N22A Rh1A 122.5(6) . . ?
C24A C23A N22A 108.3(9) . . ?
C23A C24A N25A 108.0(9) . . ?
C24A N25A C21A 106.5(8) . . ?
C24A N25A C26A 124.2(8) . . ?
C21A N25A C26A 129.2(8) . . ?
N32A C31A N35A 111.9(10) . . ?
N32A C31A C1A 124.4(10) . . ?
N35A C31A C1A 123.7(8) . . ?
C31A N32A C33A 104.2(9) . . ?
C34A C33A N32A 112.0(10) . . ?
C33A C34A N35A 105.4(11) . . ?
C31A N35A C34A 106.4(8) . . ?
C31A N35A C36A 129.9(10) . . ?
C34A N35A C36A 123.7(10) . . ?
O2A C2A Rh1A 176.7(12) . . ?
O3A C3A Rh1A 177.9(9) . . ?
C2B Rh1B C3B 86.1(5) . . ?
C2B Rh1B N22B 93.1(4) . . ?
C3B Rh1B N22B 174.9(5) . . ?
C2B Rh1B N12B 178.7(5) . . ?
C3B Rh1B N12B 94.3(4) . . ?
N22B Rh1B N12B 86.4(3) . . ?
O1B C1B C21B 108.3(8) . . ?
O1B C1B C11B 108.2(7) . . ?
C21B C1B C11B 113.9(8) . . ?
O1B C1B C31B 108.8(7) . . ?
C21B C1B C31B 108.5(8) . . ?
C11B C1B C31B 109.0(8) . . ?
N12B C11B N15B 110.0(8) . . ?
N12B C11B C1B 128.7(9) . . ?
N15B C11B C1B 121.2(8) . . ?
C11B N12B C13B 106.1(8) . . ?
C11B N12B Rh1B 129.6(6) . . ?
C13B N12B Rh1B 123.1(6) . . ?
C14B C13B N12B 110.0(8) . . ?
C13B C14B N15B 106.0(9) . . ?
C11B N15B C14B 108.0(8) . . ?
C11B N15B C16B 130.2(8) . . ?
C14B N15B C16B 121.9(9) . . ?
N22B C21B N25B 111.1(8) . . ?
N22B C21B C1B 127.0(8) . . ?
N25B C21B C1B 121.7(8) . . ?
C21B N22B C23B 104.8(8) . . ?
C21B N22B Rh1B 131.3(7) . . ?
C23B N22B Rh1B 123.3(7) . . ?
C24B C23B N22B 109.7(10) . . ?
C23B C24B N25B 107.2(10) . . ?
C21B N25B C24B 107.2(8) . . ?
C21B N25B C26B 130.1(8) . . ?
C24B N25B C26B 122.7(8) . . ?
N32B C31B N35B 111.9(10) . . ?
N32B C31B C1B 124.2(9) . . ?
N35B C31B C1B 123.9(10) . . ?
C31B N32B C33B 106.2(9) . . ?
C31B N32B C36B 128.5(10) . . ?
C33B N32B C36B 125.3(11) . . ?
C34B C33B N32B 107.9(12) . . ?
C33B C34B N35B 109.5(10) . . ?
C31B N35B C34B 104.5(9) . . ?
O2B C2B Rh1B 177.9(11) . . ?
O3B C3B Rh1B 179.1(12) . . ?
C51A B1A C61A 106.9(9) . . ?
C51A B1A C81A 113.1(8) . . ?
C61A B1A C81A 111.4(8) . . ?
C51A B1A C71A 113.5(8) . . ?
C61A B1A C71A 110.3(8) . . ?
C81A B1A C71A 101.8(8) . . ?
C52A C51A C56A 116.0(8) . . ?
C52A C51A B1A 122.8(9) . . ?
C56A C51A B1A 121.0(8) . . ?
C53A C52A C51A 122.5(9) . . ?
C52A C53A C54A 121.3(9) . . ?
C52A C53A C57A 121.4(10) . . ?
C54A C53A C57A 117.3(9) . . ?
C55A C54A C53A 118.0(9) . . ?
C54A C55A C56A 121.0(9) . . ?
C54A C55A C58A 118.8(9) . . ?
C56A C55A C58A 120.2(9) . . ?
C55A C56A C51A 121.2(9) . . ?
F1A C57A F2A 107.4(12) . . ?
F1A C57A F3A 104.9(10) . . ?
F2A C57A F3A 102.8(10) . . ?
F1A C57A C53A 115.3(11) . . ?
F2A C57A C53A 115.1(9) . . ?
F3A C57A C53A 110.2(12) . . ?
F6A C58A F5A 107.4(12) . . ?
F6A C58A F4A 107.0(11) . . ?
F5A C58A F4A 103.3(9) . . ?
F6A C58A C55A 114.9(9) . . ?
F5A C58A C55A 112.8(11) . . ?
F4A C58A C55A 110.6(12) . . ?
C66A C61A C62A 115.5(10) . . ?
C66A C61A B1A 123.2(9) . . ?
C62A C61A B1A 121.0(9) . . ?
C63A C62A C61A 122.3(10) . . ?
C64A C63A C62A 120.1(10) . . ?
C64A C63A C67A 118.8(10) . . ?
C62A C63A C67A 121.1(10) . . ?
C63A C64A C65A 118.7(11) . . ?
C66A C65A C64A 120.7(10) . . ?
C66A C65A C68A 121.3(10) . . ?
C64A C65A C68A 118.0(10) . . ?
C65A C66A C61A 122.6(10) . . ?
F8A C67A F7A 107.9(4) . . ?
F8A C67A F9A 106.6(4) . . ?
F7A C67A F9A 106.1(4) . . ?
F8A C67A C63A 114.3(8) . . ?
F7A C67A C63A 113.3(10) . . ?
F9A C67A C63A 108.1(9) . . ?
F12A C68A F10' 119.0(12) . . ?
F12A C68A F11A 108.3(4) . . ?
F10' C68A F11A 73.6(6) . . ?
F12A C68A F12' 26.9(8) . . ?
F10' C68A F12' 106.9(4) . . ?
F11A C68A F12' 130.7(9) . . ?
F12A C68A F10A 107.2(4) . . ?
F10' C68A F10A 32.3(6) . . ?
F11A C68A F10A 105.8(4) . . ?
F12' C68A F10A 85.1(9) . . ?
F12A C68A F11' 78.7(8) . . ?
F10' C68A F11' 106.6(4) . . ?
F11A C68A F11' 36.7(6) . . ?
F12' C68A F11' 105.3(4) . . ?
F10A C68A F11' 136.7(8) . . ?
F12A C68A C65A 115.0(10) . . ?
F10' C68A C65A 119.6(9) . . ?
F11A C68A C65A 112.8(8) . . ?
F12' C68A C65A 109.0(9) . . ?
F10A C68A C65A 107.2(10) . . ?
F11' C68A C65A 108.5(9) . . ?
C72A C71A C76A 115.9(9) . . ?
C72A C71A B1A 119.8(8) . . ?
C76A C71A B1A 123.9(8) . . ?
C73A C72A C71A 121.7(10) . . ?
C72A C73A C74A 122.4(9) . . ?
C72A C73A C77A 120.5(10) . . ?
C74A C73A C77A 117.1(10) . . ?
C75A C74A C73A 116.2(10) . . ?
C76A C75A C74A 120.7(10) . . ?
C76A C75A C78A 120.7(9) . . ?
C74A C75A C78A 118.6(10) . . ?
C75A C76A C71A 123.0(9) . . ?
F13A C77A F15A 108.9(12) . . ?
F13A C77A F14A 104.9(11) . . ?
F15A C77A F14A 104.1(10) . . ?
F13A C77A C73A 113.0(10) . . ?
F15A C77A C73A 115.0(11) . . ?
F14A C77A C73A 110.0(11) . . ?
F18A C78A F16A 108.6(4) . . ?
F18A C78A F16' 131.5(8) . . ?
F16A C78A F16' 45.9(5) . . ?
F18A C78A F17' 60.6(6) . . ?
F16A C78A F17' 136.5(8) . . ?
F16' C78A F17' 106.7(4) . . ?
F18A C78A F17A 107.4(4) . . ?
F16A C78A F17A 106.7(4) . . ?
F16' C78A F17A 62.3(5) . . ?
F17' C78A F17A 50.1(5) . . ?
F18A C78A F18' 47.5(5) . . ?
F16A C78A F18' 64.8(5) . . ?
F16' C78A F18' 105.2(4) . . ?
F17' C78A F18' 105.1(4) . . ?
F17A C78A F18' 136.8(8) . . ?
F18A C78A C75A 114.2(8) . . ?
F16A C78A C75A 109.3(8) . . ?
F16' C78A C75A 113.5(8) . . ?
F17' C78A C75A 113.3(8) . . ?
F17A C78A C75A 110.4(8) . . ?
F18' C78A C75A 112.3(8) . . ?
C86A C81A C82A 116.2(9) . . ?
C86A C81A B1A 122.4(8) . . ?
C82A C81A B1A 121.0(8) . . ?
C83A C82A C81A 121.3(9) . . ?
C84A C83A C82A 122.1(9) . . ?
C84A C83A C87A 118.8(9) . . ?
C82A C83A C87A 119.1(9) . . ?
C83A C84A C85A 117.9(10) . . ?
C84A C85A C86A 120.1(9) . . ?
C84A C85A C88A 118.9(9) . . ?
C86A C85A C88A 121.0(9) . . ?
C81A C86A C85A 122.5(9) . . ?
F20A C87A F21' 124.2(13) . . ?
F20A C87A F19' 79.5(9) . . ?
F21' C87A F19' 107.2(4) . . ?
F20A C87A F19A 108.9(8) . . ?
F21' C87A F19A 80.4(8) . . ?
F19' C87A F19A 32.0(7) . . ?
F20A C87A F21A 108.9(8) . . ?
F21' C87A F21A 26.4(7) . . ?
F19' C87A F21A 129.2(10) . . ?
F19A C87A F21A 106.1(4) . . ?
F20A C87A F20' 27.6(8) . . ?
F21' C87A F20' 104.4(8) . . ?
F19' C87A F20' 104.2(8) . . ?
F19A C87A F20' 128.8(12) . . ?
F21A C87A F20' 83.7(10) . . ?
F20A C87A C83A 109.6(10) . . ?
F21' C87A C83A 116.7(11) . . ?
F19' C87A C83A 113.3(9) . . ?
F19A C87A C83A 112.8(11) . . ?
F21A C87A C83A 110.3(10) . . ?
F20' C87A C83A 109.8(9) . . ?
F22A C88A F24' 123.1(13) . . ?
F22A C88A F23A 108.1(12) . . ?
F24' C88A F23A 82.3(10) . . ?
F22A C88A F22' 22.3(9) . . ?
F24' C88A F22' 106.8(10) . . ?
F23A C88A F22' 124.3(14) . . ?
F22A C88A F23' 86.4(11) . . ?
F24' C88A F23' 106.8(10) . . ?
F23A C88A F23' 26.4(8) . . ?
F22' C88A F23' 106.6(11) . . ?
F22A C88A F24A 105.7(10) . . ?
F24' C88A F24A 23.4(8) . . ?
F23A C88A F24A 103.1(10) . . ?
F22' C88A F24A 86.2(10) . . ?
F23' C88A F24A 124.7(13) . . ?
F22A C88A C85A 114.1(12) . . ?
F24' C88A C85A 111.4(11) . . ?
F23A C88A C85A 113.6(10) . . ?
F22' C88A C85A 113.3(11) . . ?
F23' C88A C85A 111.6(10) . . ?
F24A C88A C85A 111.5(11) . . ?
C51B B1B C71B 110.6(8) . . ?
C51B B1B C61B 103.7(7) . . ?
C71B B1B C61B 115.5(8) . . ?
C51B B1B C81B 111.3(8) . . ?
C71B B1B C81B 104.3(7) . . ?
C61B B1B C81B 111.5(8) . . ?
C56B C51B C52B 115.0(10) . . ?
C56B C51B B1B 122.7(9) . . ?
C52B C51B B1B 122.1(9) . . ?
C53B C52B C51B 122.8(9) . . ?
C52B C53B C54B 120.7(9) . . ?
C52B C53B C57B 119.9(9) . . ?
C54B C53B C57B 119.4(10) . . ?
C55B C54B C53B 117.6(10) . . ?
C54B C55B C56B 120.4(9) . . ?
C54B C55B C58B 119.3(10) . . ?
C56B C55B C58B 120.2(10) . . ?
C51B C56B C55B 123.5(9) . . ?
F3B C57B F1B 106.8(10) . . ?
F3B C57B F2B 107.0(10) . . ?
F1B C57B F2B 104.8(10) . . ?
F3B C57B C53B 115.5(9) . . ?
F1B C57B C53B 112.2(10) . . ?
F2B C57B C53B 109.9(10) . . ?
F4B C58B F5B 107.5(9) . . ?
F4B C58B F6B 106.5(9) . . ?
F5B C58B F6B 104.1(9) . . ?
F4B C58B C55B 114.7(10) . . ?
F5B C58B C55B 111.9(9) . . ?
F6B C58B C55B 111.4(9) . . ?
C66B C61B C62B 116.0(8) . . ?
C66B C61B B1B 123.7(8) . . ?
C62B C61B B1B 120.0(8) . . ?
C61B C62B C63B 122.1(8) . . ?
C62B C63B C64B 120.7(9) . . ?
C62B C63B C67B 119.5(9) . . ?
C64B C63B C67B 119.7(8) . . ?
C65B C64B C63B 117.6(9) . . ?
C64B C65B C66B 121.0(9) . . ?
C64B C65B C68B 120.3(9) . . ?
C66B C65B C68B 118.5(9) . . ?
C61B C66B C65B 122.4(9) . . ?
F7B C67B F9B 105.8(10) . . ?
F7B C67B F8B 105.2(10) . . ?
F9B C67B F8B 107.5(10) . . ?
F7B C67B C63B 112.9(9) . . ?
F9B C67B C63B 112.8(9) . . ?
F8B C67B C63B 112.2(10) . . ?
F12B C68B F10B 110.5(13) . . ?
F12B C68B F11B 103.1(12) . . ?
F10B C68B F11B 101.3(10) . . ?
F12B C68B C65B 115.9(11) . . ?
F10B C68B C65B 113.6(10) . . ?
F11B C68B C65B 110.9(12) . . ?
C72B C71B C76B 114.9(9) . . ?
C72B C71B B1B 125.1(9) . . ?
C76B C71B B1B 119.7(9) . . ?
C73B C72B C71B 122.4(9) . . ?
C72B C73B C74B 120.2(10) . . ?
C72B C73B C77B 119.2(9) . . ?
C74B C73B C77B 120.5(9) . . ?
C75B C74B C73B 118.4(9) . . ?
C76B C75B C74B 121.1(9) . . ?
C76B C75B C78B 118.7(10) . . ?
C74B C75B C78B 120.0(9) . . ?
C75B C76B C71B 123.0(10) . . ?
F14B C77B F13B 108.1(9) . . ?
F14B C77B F15B 105.9(10) . . ?
F13B C77B F15B 104.1(10) . . ?
F14B C77B C73B 113.8(9) . . ?
F13B C77B C73B 113.9(10) . . ?
F15B C77B C73B 110.2(9) . . ?
F18B C78B F17B 107.7(10) . . ?
F18B C78B F16B 107.6(8) . . ?
F17B C78B F16B 105.0(8) . . ?
F18B C78B C75B 113.8(8) . . ?
F17B C78B C75B 111.2(8) . . ?
F16B C78B C75B 111.1(10) . . ?
C86B C81B C82B 116.1(9) . . ?
C86B C81B B1B 122.8(9) . . ?
C82B C81B B1B 121.0(9) . . ?
C83B C82B C81B 122.7(10) . . ?
C82B C83B C84B 119.6(10) . . ?
C82B C83B C87B 120.0(11) . . ?
C84B C83B C87B 120.4(10) . . ?
C85B C84B C83B 119.8(10) . . ?
C84B C85B C86B 120.1(10) . . ?
C84B C85B C88B 121.8(10) . . ?
C86B C85B C88B 118.0(10) . . ?
C81B C86B C85B 121.7(9) . . ?
F22B C87B F23B 107.3(8) . . ?
F22B C87B F24B 105.8(10) . . ?
F23B C87B F24B 105.3(12) . . ?
F22B C87B C83B 113.5(12) . . ?
F23B C87B C83B 113.4(10) . . ?
F24B C87B C83B 111.0(9) . . ?
F21B C88B F20B 105.5(10) . . ?
F21B C88B F19B 106.0(9) . . ?
F20B C88B F19B 104.9(11) . . ?
F21B C88B C85B 114.1(11) . . ?
F20B C88B C85B 112.9(10) . . ?
F19B C88B C85B 112.6(10) . . ?
Cl2A C1AB Cl1A 23.8(6) . . ?
Cl2A C1AB Cl1B 136.4(8) . . ?
Cl1A C1AB Cl1B 116.5(4) . . ?
Cl2A C1AB Cl2B 116.2(4) . . ?
Cl1A C1AB Cl2B 97.9(8) . . ?
Cl1B C1AB Cl2B 20.4(9) . . ?

_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.912
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.120


# Attachment '2b.cif'

data_2b
_database_code_depnum_ccdc_archive 'CCDC 782082'
#TrackingRef '2b.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H39 B F24 N7 Rh'
_chemical_formula_weight         1379.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   12.7104(5)
_cell_length_b                   12.8002(5)
_cell_length_c                   18.2119(7)
_cell_angle_alpha                80.389(2)
_cell_angle_beta                 74.396(2)
_cell_angle_gamma                81.914(2)
_cell_volume                     2799.40(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9420
_cell_measurement_theta_min      2.209
_cell_measurement_theta_max      27.918

_exptl_crystal_description       Blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7911
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Area Detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84955
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18632
_reflns_number_gt                17861
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> '
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 2008)'
_computing_molecular_graphics    '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'

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

The asymmetric unit contains two complex cations differing in ligand coordination
modes and two anions in the space group P1. Difference fourier contained two peaks
of height ~ 6 eA-3 that were identified as minor sites of the heavy atoms (Rh1' and
Rh2')of the complex molecules in alternate orientations occupying almost the same
locations in the unit cell. Only contribution of heavy atoms was included in the
refinement.

Four of the CF3 groups showed rotational disorder over two equally occupied sites.
The geometry of the CF3 group (C-F distances, F...F contacts) was restrained using
DFIX command (48 parameters). The large asymmetric unit to be refined in the
non-centrosymmetric space group P1 having reflection to parameter (17861 / 1729)
ratio just ~ 10 affected the anisotropic refinement of a few non-H atoms. So, the
their atomic displacement parameters, alongwith the disordered CF3 atoms, were
restrained using DELU (103 parameters) and SIMU (276 parameters)commands adding to
a total of 430 restraints.

;

_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^)+(0.0100P)^2^+1.0000P] 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   0.00
_refine_ls_number_reflns         18632
_refine_ls_number_parameters     1729
_refine_ls_number_restraints     430
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   2.732
_refine_ls_restrained_S_all      2.953
_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
Rh1A Rh 0.68217(4) 0.86555(4) 0.71987(3) 0.02195(15) Uani 0.84 1 d P . .
C1A C 0.7647(6) 1.0203(5) 0.8119(4) 0.0323(12) Uani 1 1 d U . .
C2A C 0.6408(6) 1.0421(5) 0.8339(4) 0.0311(15) Uani 1 1 d . . .
C3A C 0.5875(6) 1.1377(6) 0.8026(4) 0.0376(16) Uani 1 1 d . . .
C4A C 0.4717(7) 1.1543(7) 0.8265(4) 0.0437(18) Uani 1 1 d . . .
H4A H 0.4352 1.2159 0.8062 0.052 Uiso 1 1 calc R . .
C5A C 0.4119(6) 1.0797(7) 0.8797(5) 0.0448(19) Uani 1 1 d . . .
H5A H 0.3357 1.0913 0.8937 0.054 Uiso 1 1 calc R . .
C6A C 0.4627(6) 0.9906(7) 0.9115(5) 0.050(2) Uani 1 1 d . . .
H6A H 0.4220 0.9413 0.9474 0.059 Uiso 1 1 calc R . .
C7A C 0.5783(6) 0.9733(6) 0.8894(4) 0.043(2) Uani 1 1 d . . .
H7A H 0.6133 0.9136 0.9131 0.052 Uiso 1 1 calc R . .
N1A N 0.6410(6) 1.2159(6) 0.7527(5) 0.063(2) Uani 1 1 d . . .
H1A1 H 0.6045 1.2730 0.7368 0.075 Uiso 1 1 calc R . .
H1A2 H 0.7114 1.2084 0.7371 0.075 Uiso 1 1 calc R . .
N11A N 0.8111(5) 1.0437(4) 0.7295(3) 0.0292(12) Uani 1 1 d . . .
N12A N 0.7640(5) 1.0003(5) 0.6810(3) 0.0352(14) Uani 1 1 d . . .
C13A C 0.8126(7) 1.0452(6) 0.6099(4) 0.046(2) Uani 1 1 d . . .
H13A H 0.7964 1.0337 0.5652 0.055 Uiso 1 1 calc R . .
C14A C 0.8899(7) 1.1111(7) 0.6115(4) 0.050(2) Uani 1 1 d . . .
H14A H 0.9341 1.1495 0.5694 0.060 Uiso 1 1 calc R . .
C15A C 0.8883(6) 1.1082(6) 0.6879(4) 0.0410(17) Uani 1 1 d . . .
H15A H 0.9319 1.1438 0.7072 0.049 Uiso 1 1 calc R . .
N21A N 0.7998(5) 0.9065(5) 0.8362(3) 0.0286(13) Uani 1 1 d . . .
N22A N 0.7755(6) 0.8302(5) 0.8015(4) 0.0376(15) Uani 1 1 d . . .
C23A C 0.8148(6) 0.7403(6) 0.8374(4) 0.0370(16) Uani 1 1 d . . .
H23A H 0.8137 0.6734 0.8243 0.044 Uiso 1 1 calc R . .
C24A C 0.8566(6) 0.7566(6) 0.8954(4) 0.0352(16) Uani 1 1 d . . .
H24A H 0.8859 0.7051 0.9289 0.042 Uiso 1 1 calc R . .
C25A C 0.8465(5) 0.8636(6) 0.8939(4) 0.0306(15) Uani 1 1 d . . .
H25A H 0.8678 0.9004 0.9266 0.037 Uiso 1 1 calc R . .
N31A N 0.8135(5) 1.0834(4) 0.8512(3) 0.0327(11) Uani 1 1 d U . .
N32A N 0.7619(7) 1.1422(6) 0.9087(4) 0.0525(18) Uani 1 1 d . . .
C33A C 0.8431(8) 1.1699(6) 0.9351(5) 0.050(2) Uani 1 1 d . . .
H33A H 0.8347 1.2100 0.9748 0.060 Uiso 1 1 calc R . .
C34A C 0.9438(7) 1.1251(7) 0.8897(5) 0.048(2) Uani 1 1 d . . .
H34A H 1.0132 1.1320 0.8950 0.058 Uiso 1 1 calc R . .
C35A C 0.9249(5) 1.0741(5) 0.8407(4) 0.0277(14) Uani 1 1 d . . .
H35A H 0.9770 1.0377 0.8048 0.033 Uiso 1 1 calc R . .
C41A C 0.5367(7) 0.9266(8) 0.6839(5) 0.048(2) Uani 1 1 d . . .
H41A H 0.5267 1.0046 0.6762 0.058 Uiso 1 1 calc R . .
C42A C 0.6130(8) 0.8855(7) 0.6231(5) 0.049(2) Uani 1 1 d . . .
H42A H 0.6444 0.9396 0.5811 0.058 Uiso 1 1 calc R . .
C43A C 0.6011(8) 0.7831(7) 0.5969(6) 0.052(2) Uani 1 1 d . . .
H43A H 0.6309 0.7875 0.5417 0.062 Uiso 1 1 calc R . .
H43B H 0.5238 0.7731 0.6082 0.062 Uiso 1 1 calc R . .
C44A C 0.6621(8) 0.6860(7) 0.6377(5) 0.044(2) Uani 1 1 d . . .
H44A H 0.6235 0.6236 0.6439 0.053 Uiso 1 1 calc R . .
H44B H 0.7355 0.6717 0.6057 0.053 Uiso 1 1 calc R . .
C45A C 0.6695(6) 0.7056(6) 0.7163(4) 0.0340(15) Uani 1 1 d . . .
H45A H 0.7258 0.6570 0.7356 0.041 Uiso 1 1 calc R . .
C46A C 0.5820(7) 0.7374(6) 0.7740(5) 0.045(2) Uani 1 1 d . . .
H46A H 0.5885 0.7081 0.8260 0.054 Uiso 1 1 calc R . .
C47A C 0.4656(7) 0.7623(8) 0.7667(6) 0.060(2) Uani 1 1 d . . .
H47A H 0.4156 0.7453 0.8167 0.072 Uiso 1 1 calc R . .
H47B H 0.4533 0.7181 0.7321 0.072 Uiso 1 1 calc R . .
C48A C 0.4407(8) 0.8797(9) 0.7364(6) 0.065(3) Uani 1 1 d . . .
H48A H 0.3830 0.8860 0.7098 0.078 Uiso 1 1 calc R . .
H48B H 0.4137 0.9198 0.7796 0.078 Uiso 1 1 calc R . .
B1A B 0.5242(5) 0.4485(5) 0.3042(4) 0.0163(7) Uani 1 1 d U . .
C51A C 0.4823(4) 0.5140(4) 0.2300(3) 0.0166(8) Uani 1 1 d U . .
C52A C 0.5348(5) 0.5945(5) 0.1787(3) 0.0181(12) Uani 1 1 d . . .
H52A H 0.6025 0.6092 0.1827 0.022 Uiso 1 1 calc R . .
C53A C 0.4895(5) 0.6543(5) 0.1211(3) 0.0236(13) Uani 1 1 d . . .
C54A C 0.3887(6) 0.6337(6) 0.1131(4) 0.0311(15) Uani 1 1 d . . .
H54A H 0.3584 0.6725 0.0744 0.037 Uiso 1 1 calc R . .
C55A C 0.3357(5) 0.5554(5) 0.1634(4) 0.0277(14) Uani 1 1 d . A .
C56A C 0.3807(5) 0.4981(5) 0.2215(4) 0.0231(14) Uani 1 1 d . . .
H56A H 0.3411 0.4469 0.2562 0.028 Uiso 1 1 calc R . .
C57A C 0.5461(6) 0.7408(6) 0.0680(4) 0.0371(17) Uani 1 1 d . . .
C58A C 0.2257(4) 0.5287(4) 0.1587(3) 0.0529(12) Uani 1 1 d DU . .
F1A F 0.6537(4) 0.7351(4) 0.0628(3) 0.0532(13) Uani 1 1 d . . .
F2A F 0.5069(5) 0.8375(4) 0.0893(4) 0.0754(19) Uani 1 1 d . . .
F3A F 0.5365(5) 0.7467(4) -0.0031(3) 0.0624(14) Uani 1 1 d . . .
F41A F 0.2237(7) 0.5331(8) 0.0851(3) 0.0541(17) Uani 0.50 1 d PDU A 1
F51A F 0.1438(7) 0.5978(6) 0.1892(5) 0.0602(19) Uani 0.50 1 d PDU A 1
F61A F 0.1994(8) 0.4320(5) 0.1930(5) 0.0604(19) Uani 0.50 1 d PDU A 1
F42A F 0.1933(8) 0.5815(8) 0.0983(4) 0.067(2) Uani 0.50 1 d PDU A 2
F52A F 0.1475(7) 0.5502(8) 0.2212(4) 0.0592(19) Uani 0.50 1 d PDU A 2
F62A F 0.2276(8) 0.4250(4) 0.1553(6) 0.0547(18) Uani 0.50 1 d PDU A 2
C61A C 0.5141(5) 0.3200(5) 0.3134(3) 0.0174(8) Uani 1 1 d U . .
C62A C 0.5041(4) 0.2671(5) 0.2546(3) 0.0189(9) Uani 1 1 d U . .
H62A H 0.4976 0.3069 0.2081 0.023 Uiso 1 1 calc R . .
C63A C 0.5035(5) 0.1570(5) 0.2635(4) 0.0230(13) Uani 1 1 d . . .
C64A C 0.5112(5) 0.0960(5) 0.3306(4) 0.0277(14) Uani 1 1 d . . .
H64A H 0.5085 0.0228 0.3366 0.033 Uiso 1 1 calc R . .
C65A C 0.5232(5) 0.1446(5) 0.3905(4) 0.0248(13) Uani 1 1 d . . .
C66A C 0.5236(5) 0.2561(5) 0.3814(3) 0.0204(12) Uani 1 1 d . . .
H66A H 0.5305 0.2878 0.4220 0.024 Uiso 1 1 calc R . .
C67A C 0.4898(6) 0.1096(6) 0.1966(4) 0.0319(16) Uani 1 1 d . . .
C68A C 0.5398(6) 0.0773(5) 0.4616(4) 0.0336(16) Uani 1 1 d . . .
F7A F 0.5704(4) 0.1281(4) 0.1342(2) 0.0514(12) Uani 1 1 d . . .
F8A F 0.3961(4) 0.1446(4) 0.1773(3) 0.0528(12) Uani 1 1 d . . .
F9A F 0.4890(5) 0.0019(4) 0.2125(3) 0.0571(14) Uani 1 1 d . . .
F10A F 0.6206(5) 0.0023(4) 0.4485(3) 0.0638(16) Uani 1 1 d . . .
F11A F 0.4534(5) 0.0193(5) 0.4966(3) 0.0682(16) Uani 1 1 d . . .
F12A F 0.5473(5) 0.1304(4) 0.5150(3) 0.0609(15) Uani 1 1 d . . .
C71A C 0.4409(5) 0.5049(4) 0.3764(3) 0.0160(9) Uani 1 1 d U . .
C72A C 0.3489(5) 0.4615(5) 0.4251(3) 0.0175(12) Uani 1 1 d . . .
H72A H 0.3358 0.3931 0.4214 0.021 Uiso 1 1 calc R . .
C73A C 0.2750(5) 0.5199(5) 0.4798(3) 0.0211(12) Uani 1 1 d . . .
C74A C 0.2913(5) 0.6218(5) 0.4854(4) 0.0241(13) Uani 1 1 d . . .
H74A H 0.2416 0.6604 0.5211 0.029 Uiso 1 1 calc R . .
C75A C 0.3812(7) 0.6653(6) 0.4380(5) 0.0400(11) Uani 1 1 d U . .
C76A C 0.4563(5) 0.6087(5) 0.3843(3) 0.0188(12) Uani 1 1 d . . .
H76A H 0.5177 0.6399 0.3531 0.023 Uiso 1 1 calc R . .
C77A C 0.1734(5) 0.4709(5) 0.5280(4) 0.0259(14) Uani 1 1 d . . .
C78A C 0.4013(8) 0.7753(7) 0.4421(5) 0.0478(10) Uani 1 1 d U . .
F13A F 0.0951(4) 0.4824(5) 0.4917(3) 0.0593(15) Uani 1 1 d . . .
F14A F 0.1913(4) 0.3683(4) 0.5508(3) 0.0560(14) Uani 1 1 d . . .
F15A F 0.1292(5) 0.5173(5) 0.5914(3) 0.0709(18) Uani 1 1 d . . .
F16A F 0.3454(5) 0.8133(4) 0.5055(3) 0.0774(14) Uani 1 1 d U . .
F17A F 0.5073(5) 0.7818(4) 0.4422(3) 0.0646(11) Uani 1 1 d U . .
F18A F 0.3914(6) 0.8430(4) 0.3810(4) 0.0795(13) Uani 1 1 d U . .
C81A C 0.6529(5) 0.4558(4) 0.2993(3) 0.0164(8) Uani 1 1 d U . .
C82A C 0.6911(5) 0.4674(5) 0.3622(3) 0.0204(12) Uani 1 1 d . . .
H82A H 0.6400 0.4783 0.4082 0.024 Uiso 1 1 calc R . .
C83A C 0.8008(8) 0.4635(8) 0.3592(5) 0.0584(14) Uani 1 1 d U . .
C84A C 0.8797(5) 0.4472(5) 0.2919(4) 0.0278(14) Uani 1 1 d . . .
H84A H 0.9539 0.4456 0.2894 0.033 Uiso 1 1 calc R . .
C85A C 0.8452(5) 0.4331(5) 0.2279(4) 0.0245(13) Uani 1 1 d . . .
C86A C 0.7340(5) 0.4383(5) 0.2316(4) 0.0202(13) Uani 1 1 d . . .
H86A H 0.7126 0.4299 0.1880 0.024 Uiso 1 1 calc R . .
C87A C 0.8377(9) 0.4724(9) 0.4280(6) 0.0657(12) Uani 1 1 d U . .
C88A C 0.9295(6) 0.4153(7) 0.1545(5) 0.0404(18) Uani 1 1 d . . .
F19A F 0.8404(7) 0.3829(6) 0.4719(4) 0.1042(16) Uani 1 1 d U . .
F20A F 0.7687(6) 0.5354(6) 0.4742(4) 0.0906(15) Uani 1 1 d U . .
F21A F 0.9309(5) 0.5095(7) 0.4152(4) 0.0940(15) Uani 1 1 d U . .
F22A F 1.0207(4) 0.3590(6) 0.1683(3) 0.0712(18) Uani 1 1 d . . .
F23A F 0.9579(5) 0.5053(5) 0.1113(3) 0.0727(17) Uani 1 1 d . . .
F24A F 0.8931(3) 0.3608(4) 0.1112(3) 0.0492(12) Uani 1 1 d . . .
Rh1B Rh 0.91392(4) 0.92030(4) 0.23003(3) 0.02010(14) Uani 0.84 1 d P . .
C1B C 1.0427(5) 0.9983(6) 0.3499(4) 0.0288(15) Uani 1 1 d . . .
C2B C 1.1090(5) 1.0547(6) 0.3866(4) 0.0306(14) Uani 1 1 d . . .
C3B C 1.1553(6) 1.1497(6) 0.3483(4) 0.0370(16) Uani 1 1 d . . .
C4B C 1.2137(7) 1.1982(6) 0.3855(5) 0.0439(18) Uani 1 1 d . . .
H4B H 1.2413 1.2626 0.3626 0.053 Uiso 1 1 calc R . .
C5B C 1.2313(7) 1.1526(7) 0.4553(5) 0.0430(18) Uani 1 1 d . . .
H5B H 1.2753 1.1838 0.4770 0.052 Uiso 1 1 calc R . .
C6B C 1.1861(8) 1.0633(7) 0.4932(5) 0.051(2) Uani 1 1 d . . .
H6B H 1.1947 1.0363 0.5422 0.061 Uiso 1 1 calc R . .
C7B C 1.1252(5) 1.0109(6) 0.4579(4) 0.0312(15) Uani 1 1 d . . .
H7B H 1.0965 0.9477 0.4826 0.037 Uiso 1 1 calc R . .
N1B N 1.1423(6) 1.1966(5) 0.2770(4) 0.0450(16) Uani 1 1 d . . .
H1B1 H 1.1702 1.2551 0.2561 0.054 Uiso 1 1 calc R . .
H1B2 H 1.1064 1.1673 0.2535 0.054 Uiso 1 1 calc R . .
N11B N 1.1156(4) 0.9592(5) 0.2801(3) 0.0301(12) Uani 1 1 d . . .
N12B N 1.0783(5) 0.9059(5) 0.2357(3) 0.0355(14) Uani 1 1 d . . .
C13B C 1.1672(6) 0.8619(7) 0.1891(5) 0.047(2) Uani 1 1 d . . .
H13B H 1.1666 0.8226 0.1507 0.057 Uiso 1 1 calc R . .
C14B C 1.2604(6) 0.8836(8) 0.2069(5) 0.055(3) Uani 1 1 d . . .
H14B H 1.3326 0.8606 0.1836 0.067 Uiso 1 1 calc R . .
C15B C 1.2276(6) 0.9431(7) 0.2631(5) 0.0425(18) Uani 1 1 d . . .
H15B H 1.2727 0.9693 0.2869 0.051 Uiso 1 1 calc R . .
N21B N 0.9514(5) 1.0728(5) 0.3318(3) 0.0297(13) Uani 1 1 d . . .
N22B N 0.8926(5) 1.0565(5) 0.2836(4) 0.0398(15) Uani 1 1 d . . .
C23B C 0.8110(6) 1.1348(6) 0.2903(6) 0.049(2) Uani 1 1 d . . .
H23B H 0.7597 1.1471 0.2610 0.059 Uiso 1 1 calc R . .
C24B C 0.8119(6) 1.1955(6) 0.3459(6) 0.050(2) Uani 1 1 d . . .
H24B H 0.7611 1.2517 0.3629 0.060 Uiso 1 1 calc R . .
C25B C 0.9032(6) 1.1553(6) 0.3706(5) 0.0373(16) Uani 1 1 d . . .
H25B H 0.9279 1.1801 0.4075 0.045 Uiso 1 1 calc R . .
N31B N 0.9973(5) 0.9047(5) 0.4000(3) 0.0318(13) Uani 1 1 d . . .
C35B C 1.0446(7) 0.8025(6) 0.4053(4) 0.0406(17) Uani 1 1 d . . .
H35B H 1.1077 0.7746 0.3721 0.049 Uiso 1 1 calc R . .
C33B C 0.9807(9) 0.7493(7) 0.4689(6) 0.062(3) Uani 1 1 d . . .
H33B H 0.9899 0.6775 0.4881 0.074 Uiso 1 1 calc R . .
C34B C 0.8984(9) 0.8260(7) 0.4991(6) 0.063(3) Uani 1 1 d . . .
H34B H 0.8433 0.8131 0.5439 0.075 Uiso 1 1 calc R . .
N32B N 0.9084(5) 0.9164(5) 0.4571(4) 0.0411(15) Uani 1 1 d . . .
C41B C 0.7408(7) 0.9211(7) 0.2471(6) 0.050(2) Uani 1 1 d . . .
H41B H 0.6970 0.9695 0.2829 0.060 Uiso 1 1 calc R . .
C42B C 0.7887(7) 0.9739(7) 0.1723(5) 0.049(2) Uani 1 1 d . . .
H42B H 0.7705 1.0513 0.1659 0.059 Uiso 1 1 calc R . .
C43B C 0.8119(11) 0.9246(9) 0.0994(6) 0.070(3) Uani 1 1 d . . .
H43C H 0.8631 0.9649 0.0591 0.085 Uiso 1 1 calc R . .
H43D H 0.7443 0.9287 0.0835 0.085 Uiso 1 1 calc R . .
C44B C 0.8596(9) 0.8092(9) 0.1092(6) 0.063(3) Uani 1 1 d . . .
H44C H 0.9000 0.7895 0.0593 0.076 Uiso 1 1 calc R . .
H44D H 0.8003 0.7640 0.1299 0.076 Uiso 1 1 calc R . .
C45B C 0.9368(7) 0.7909(7) 0.1636(6) 0.051(2) Uani 1 1 d . . .
H45B H 1.0135 0.7683 0.1395 0.062 Uiso 1 1 calc R . .
C46B C 0.9057(7) 0.7581(6) 0.2354(5) 0.045(2) Uani 1 1 d . . .
H46B H 0.9633 0.7136 0.2559 0.054 Uiso 1 1 calc R . .
C47B C 0.7888(9) 0.7290(8) 0.2780(9) 0.085(4) Uani 1 1 d . . .
H47C H 0.7768 0.6640 0.2622 0.102 Uiso 1 1 calc R . .
H47D H 0.7832 0.7154 0.3329 0.102 Uiso 1 1 calc R . .
C48B C 0.7039(8) 0.8118(8) 0.2635(7) 0.066(3) Uani 1 1 d . . .
H48C H 0.6414 0.8088 0.3080 0.079 Uiso 1 1 calc R . .
H48D H 0.6799 0.7984 0.2200 0.079 Uiso 1 1 calc R . .
B1B B 0.1394(5) 0.4580(5) 0.8403(4) 0.0180(8) Uani 1 1 d U . .
C51B C 0.1780(5) 0.3890(5) 0.9144(3) 0.0174(9) Uani 1 1 d U . .
C52B C 0.2822(5) 0.4027(6) 0.9245(4) 0.0272(14) Uani 1 1 d . . .
H52B H 0.3204 0.4584 0.8946 0.033 Uiso 1 1 calc R . .
C53B C 0.3277(5) 0.3346(7) 0.9781(4) 0.0363(17) Uani 1 1 d . B .
C54B C 0.2734(6) 0.2526(7) 1.0245(4) 0.0374(17) Uani 1 1 d . . .
H54B H 0.3039 0.2084 1.0611 0.045 Uiso 1 1 calc R . .
C55B C 0.1701(5) 0.2370(5) 1.0153(3) 0.0259(11) Uani 1 1 d U . .
C56B C 0.1261(5) 0.3048(5) 0.9610(3) 0.0232(11) Uani 1 1 d U . .
H56B H 0.0581 0.2931 0.9557 0.028 Uiso 1 1 calc R . .
C57B C 0.4377(4) 0.3535(6) 0.9856(3) 0.0740(18) Uani 1 1 d DU . .
C58B C 0.1148(7) 0.1436(6) 1.0615(4) 0.0389(18) Uani 1 1 d . . .
F1B F 0.4391(8) 0.4601(6) 0.9834(7) 0.082(2) Uani 0.50 1 d PDU B 1
F2B F 0.4585(9) 0.3108(10) 1.0523(4) 0.092(2) Uani 0.50 1 d PDU B 1
F3B F 0.5216(7) 0.3261(10) 0.9292(5) 0.086(2) Uani 0.50 1 d PDU B 1
F1B' F 0.4961(7) 0.4124(9) 0.9255(5) 0.083(2) Uani 0.50 1 d PDU B 2
F2B' F 0.4354(8) 0.3923(9) 1.0488(5) 0.075(2) Uani 0.50 1 d PDU B 2
F3B' F 0.4994(7) 0.2577(6) 0.9901(6) 0.072(2) Uani 0.50 1 d PDU B 2
F4B F 0.1168(7) 0.1267(5) 1.1332(3) 0.086(2) Uani 1 1 d . . .
F5B F 0.1556(7) 0.0534(4) 1.0337(4) 0.099(3) Uani 1 1 d . . .
F6B F 0.0093(5) 0.1510(5) 1.0622(4) 0.085(2) Uani 1 1 d . . .
C61B C 0.0098(5) 0.4503(4) 0.8448(3) 0.0176(9) Uani 1 1 d U . .
C62B C -0.0749(5) 0.4632(5) 0.9121(3) 0.0202(12) Uani 1 1 d . . .
H62B H -0.0563 0.4720 0.9565 0.024 Uiso 1 1 calc R . .
C63B C -0.1836(5) 0.4632(5) 0.9141(4) 0.0255(14) Uani 1 1 d . . .
C64B C -0.2172(5) 0.4522(5) 0.8496(4) 0.0286(15) Uani 1 1 d . . .
H64B H -0.2910 0.4515 0.8517 0.034 Uiso 1 1 calc R . .
C65B C -0.1367(5) 0.4424(4) 0.7820(4) 0.0223(12) Uani 1 1 d . . .
C66B C -0.0258(5) 0.4396(5) 0.7796(4) 0.0222(13) Uani 1 1 d . . .
H66B H 0.0263 0.4305 0.7337 0.027 Uiso 1 1 calc R . .
C67B C -0.2690(6) 0.4772(7) 0.9885(5) 0.0445(19) Uani 1 1 d . . .
C68B C -0.1658(6) 0.4344(6) 0.7097(5) 0.0369(17) Uani 1 1 d . . .
F7B F -0.2374(4) 0.5286(4) 1.0349(2) 0.0485(12) Uani 1 1 d . . .
F8B F -0.2989(5) 0.3852(5) 1.0284(3) 0.0705(17) Uani 1 1 d . . .
F9B F -0.3617(3) 0.5326(5) 0.9750(3) 0.0625(15) Uani 1 1 d . . .
F10B F -0.2732(4) 0.4393(5) 0.7167(3) 0.0613(14) Uani 1 1 d . . .
F11B F -0.1236(6) 0.3428(5) 0.6832(4) 0.080(2) Uani 1 1 d . . .
F12B F -0.1276(4) 0.5107(4) 0.6523(2) 0.0502(12) Uani 1 1 d . . .
C71B C 0.2202(5) 0.4039(5) 0.7676(3) 0.0170(9) Uani 1 1 d U . .
C72B C 0.2023(5) 0.3005(5) 0.7581(4) 0.0196(13) Uani 1 1 d . . .
H72B H 0.1421 0.2690 0.7907 0.023 Uiso 1 1 calc R . .
C73B C 0.2719(5) 0.2450(5) 0.7016(3) 0.0204(12) Uani 1 1 d . . .
C74B C 0.3645(5) 0.2885(5) 0.6522(3) 0.0245(13) Uani 1 1 d . . .
H74B H 0.4113 0.2516 0.6142 0.029 Uiso 1 1 calc R . .
C75B C 0.3842(5) 0.3883(5) 0.6618(3) 0.0219(13) Uani 1 1 d . . .
C76B C 0.3127(5) 0.4436(5) 0.7178(3) 0.0212(12) Uani 1 1 d . . .
H76B H 0.3281 0.5109 0.7220 0.025 Uiso 1 1 calc R . .
C77B C 0.4840(5) 0.4350(5) 0.6123(3) 0.0260(14) Uani 1 1 d . . .
C78B C 0.2421(6) 0.1400(5) 0.6929(4) 0.0338(16) Uani 1 1 d . . .
F13B F 0.2239(5) 0.0751(4) 0.7580(3) 0.0649(16) Uani 1 1 d . . .
F14B F 0.1475(4) 0.1489(4) 0.6714(3) 0.0604(14) Uani 1 1 d . . .
F15B F 0.3161(4) 0.0901(4) 0.6395(3) 0.0546(13) Uani 1 1 d . . .
F16B F 0.5252(4) 0.3943(5) 0.5469(3) 0.0646(16) Uani 1 1 d . . .
F17B F 0.4670(4) 0.5410(4) 0.5906(3) 0.0522(13) Uani 1 1 d . . .
F18B F 0.5635(3) 0.4250(4) 0.6482(3) 0.0461(11) Uani 1 1 d . . .
C81B C 0.1480(5) 0.5859(5) 0.8307(3) 0.0195(9) Uani 1 1 d U . .
C82B C 0.1332(6) 0.6501(6) 0.7635(4) 0.0288(16) Uani 1 1 d . . .
H82B H 0.1266 0.6168 0.7235 0.035 Uiso 1 1 calc R . .
C83B C 0.1277(6) 0.7600(6) 0.7527(4) 0.0312(17) Uani 1 1 d . C .
C84B C 0.1435(6) 0.8120(6) 0.8105(4) 0.0369(11) Uani 1 1 d U . .
H84B H 0.1433 0.8857 0.8038 0.044 Uiso 1 1 calc R . .
C85B C 0.1594(6) 0.7507(6) 0.8778(4) 0.0381(9) Uani 1 1 d U D .
C86B C 0.1598(6) 0.6412(6) 0.8885(4) 0.0330(11) Uani 1 1 d U . .
H86B H 0.1681 0.6028 0.9351 0.040 Uiso 1 1 calc R . .
C87B C 0.1099(5) 0.8260(4) 0.6817(3) 0.0588(14) Uani 1 1 d DU . .
C88B C 0.1727(4) 0.8077(4) 0.9401(3) 0.0481(9) Uani 1 1 d DU . .
F19B F 0.0982(8) 0.7676(6) 0.6314(5) 0.0582(19) Uani 0.50 1 d PDU C 1
F20B F 0.2015(6) 0.8755(7) 0.6464(5) 0.0672(19) Uani 0.50 1 d PDU C 1
F21B F 0.0282(7) 0.9026(6) 0.6910(5) 0.065(2) Uani 0.50 1 d PDU C 1
F19' F 0.1522(8) 0.7828(7) 0.6175(4) 0.064(2) Uani 0.50 1 d PDU C 2
F20' F 0.1407(9) 0.9236(5) 0.6694(6) 0.075(2) Uani 0.50 1 d PDU C 2
F21' F 0.0002(5) 0.8396(8) 0.6889(6) 0.076(2) Uani 0.50 1 d PDU C 2
F22B F 0.0992(6) 0.7868(7) 1.0054(4) 0.0639(18) Uani 0.50 1 d PDU D 1
F23B F 0.2714(5) 0.7701(6) 0.9548(5) 0.0526(15) Uani 0.50 1 d PDU D 1
F24B F 0.1756(7) 0.9112(4) 0.9213(5) 0.0558(16) Uani 0.50 1 d PDU D 1
F22' F 0.0816(6) 0.8768(6) 0.9623(5) 0.0587(16) Uani 0.50 1 d PDU D 2
F23' F 0.1816(8) 0.7468(6) 1.0050(4) 0.0613(16) Uani 0.50 1 d PDU D 2
F24' F 0.2547(6) 0.8686(7) 0.9172(5) 0.0650(17) Uani 0.50 1 d PDU D 2
Rh1' Rh 0.7552(3) 0.9830(3) 0.90736(19) 0.0321(7) Uani 0.16 1 d P . .
Rh2' Rh 0.9777(3) 1.0410(3) 0.4193(2) 0.0365(8) Uani 0.16 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
Rh1A 0.0279(3) 0.0150(3) 0.0252(3) 0.0001(2) -0.0136(2) 0.0002(2)
C1A 0.043(3) 0.020(2) 0.035(3) -0.008(2) -0.009(2) -0.001(2)
C2A 0.035(4) 0.029(4) 0.032(4) -0.008(3) -0.011(3) 0.001(3)
C3A 0.040(4) 0.033(4) 0.038(4) -0.008(3) -0.008(3) 0.002(3)
C4A 0.045(4) 0.046(5) 0.038(4) -0.005(3) -0.009(3) 0.001(4)
C5A 0.023(4) 0.061(5) 0.049(4) -0.019(4) -0.006(3) 0.007(4)
C6A 0.030(4) 0.051(5) 0.053(5) 0.016(4) -0.002(4) -0.001(4)
C7A 0.027(4) 0.033(4) 0.044(4) 0.019(3) 0.009(3) 0.018(3)
N1A 0.046(4) 0.034(4) 0.082(5) 0.021(4) 0.002(4) 0.016(3)
N11A 0.048(3) 0.020(3) 0.020(3) 0.006(2) -0.012(2) -0.007(3)
N12A 0.040(3) 0.027(3) 0.030(3) 0.002(2) 0.001(3) 0.003(3)
C13A 0.070(6) 0.038(4) 0.028(4) -0.001(3) -0.011(4) -0.006(4)
C14A 0.061(5) 0.042(5) 0.032(4) 0.003(3) 0.010(4) -0.010(4)
C15A 0.035(4) 0.042(4) 0.041(4) -0.002(3) -0.004(3) -0.005(3)
N21A 0.027(3) 0.029(3) 0.033(3) -0.007(2) -0.014(2) 0.005(2)
N22A 0.057(4) 0.020(3) 0.036(3) -0.003(3) -0.016(3) 0.000(3)
C23A 0.049(4) 0.021(3) 0.041(4) 0.002(3) -0.020(3) 0.005(3)
C24A 0.037(4) 0.026(4) 0.045(4) 0.003(3) -0.019(3) 0.001(3)
C25A 0.026(3) 0.037(4) 0.033(3) -0.008(3) -0.015(3) 0.002(3)
N31A 0.043(3) 0.021(2) 0.036(2) -0.0077(19) -0.010(2) -0.002(2)
N32A 0.069(5) 0.037(4) 0.058(4) -0.023(3) -0.022(4) 0.003(4)
C33A 0.072(6) 0.031(4) 0.056(5) -0.020(4) -0.020(4) -0.010(4)
C34A 0.044(5) 0.048(5) 0.055(5) 0.001(4) -0.015(4) -0.015(4)
C35A 0.024(3) 0.029(3) 0.031(3) -0.009(3) -0.002(3) -0.007(3)
C41A 0.041(5) 0.051(5) 0.061(5) -0.014(4) -0.033(4) 0.013(4)
C42A 0.070(6) 0.036(4) 0.048(5) 0.004(4) -0.040(4) 0.003(4)
C43A 0.068(6) 0.040(5) 0.060(5) -0.015(4) -0.040(5) 0.005(4)
C44A 0.058(5) 0.033(4) 0.046(5) -0.007(4) -0.024(4) 0.001(4)
C45A 0.039(4) 0.027(4) 0.040(4) -0.004(3) -0.018(3) -0.003(3)
C46A 0.061(5) 0.033(4) 0.050(5) 0.013(3) -0.032(4) -0.020(4)
C47A 0.042(5) 0.073(7) 0.053(5) -0.002(5) 0.004(4) -0.005(5)
C48A 0.047(6) 0.080(7) 0.073(6) -0.031(6) -0.017(5) 0.005(5)
B1A 0.0157(15) 0.0148(15) 0.0180(15) -0.0010(13) -0.0057(13) 0.0013(13)
C51A 0.0166(19) 0.0153(18) 0.0174(17) -0.0022(15) -0.0047(15) 0.0008(17)
C52A 0.011(3) 0.020(3) 0.021(3) -0.004(2) -0.003(2) 0.005(2)
C53A 0.026(3) 0.022(3) 0.020(3) -0.002(2) -0.004(2) 0.004(3)
C54A 0.031(4) 0.034(4) 0.026(3) -0.004(3) -0.013(3) 0.013(3)
C55A 0.023(3) 0.025(3) 0.034(4) -0.007(3) -0.008(3) 0.006(3)
C56A 0.019(3) 0.023(3) 0.027(3) -0.002(3) -0.009(3) 0.003(3)
C57A 0.036(4) 0.027(4) 0.034(4) 0.010(3) 0.000(3) 0.009(3)
C58A 0.032(2) 0.063(3) 0.072(3) -0.008(2) -0.030(2) -0.001(2)
F1A 0.038(3) 0.049(3) 0.058(3) 0.023(2) -0.005(2) -0.006(2)
F2A 0.081(4) 0.021(2) 0.092(4) 0.005(2) 0.023(3) 0.001(2)
F3A 0.077(4) 0.070(3) 0.036(3) 0.028(2) -0.020(2) -0.022(3)
F41A 0.036(4) 0.065(4) 0.074(3) -0.014(3) -0.038(3) 0.006(4)
F51A 0.032(3) 0.071(4) 0.081(4) -0.013(4) -0.021(3) 0.001(3)
F61A 0.039(4) 0.066(3) 0.085(4) -0.002(3) -0.031(4) -0.012(3)
F42A 0.039(4) 0.084(4) 0.083(4) 0.004(4) -0.037(3) 0.002(4)
F52A 0.030(3) 0.067(4) 0.081(4) -0.008(3) -0.021(3) 0.003(4)
F62A 0.034(4) 0.065(3) 0.075(4) -0.014(3) -0.026(4) -0.010(3)
C61A 0.0144(17) 0.0161(16) 0.0205(17) -0.0023(13) -0.0036(15) 0.0006(14)
C62A 0.014(2) 0.019(2) 0.021(2) -0.0039(16) -0.0017(17) 0.0018(18)
C63A 0.019(3) 0.018(3) 0.029(3) -0.008(2) 0.001(2) -0.001(2)
C64A 0.032(3) 0.014(3) 0.032(3) -0.007(3) 0.001(3) -0.001(3)
C65A 0.026(3) 0.017(3) 0.030(3) -0.004(2) -0.005(3) 0.001(3)
C66A 0.027(3) 0.015(3) 0.020(3) -0.007(2) -0.006(2) 0.001(3)
C67A 0.044(4) 0.022(4) 0.034(4) -0.008(3) -0.013(3) -0.007(3)
C68A 0.051(4) 0.017(3) 0.024(3) 0.001(3) 0.003(3) 0.000(3)
F7A 0.060(3) 0.064(3) 0.035(2) -0.026(2) -0.005(2) -0.012(3)
F8A 0.057(3) 0.055(3) 0.064(3) -0.026(2) -0.039(2) 0.005(2)
F9A 0.093(4) 0.019(2) 0.076(3) -0.016(2) -0.045(3) -0.004(2)
F10A 0.076(3) 0.052(3) 0.045(3) 0.003(2) -0.013(2) 0.042(3)
F11A 0.077(4) 0.066(3) 0.054(3) 0.024(3) -0.011(3) -0.031(3)
F12A 0.119(5) 0.032(2) 0.044(3) 0.000(2) -0.047(3) -0.002(3)
C71A 0.0160(18) 0.0148(18) 0.0167(17) 0.0005(15) -0.0068(15) 0.0021(17)
C72A 0.018(3) 0.016(3) 0.020(3) 0.000(2) -0.008(2) -0.003(2)
C73A 0.019(3) 0.026(3) 0.017(3) 0.001(2) -0.003(2) -0.005(3)
C74A 0.021(3) 0.024(3) 0.024(3) -0.005(2) -0.001(2) 0.000(3)
C75A 0.052(3) 0.028(2) 0.043(3) -0.0133(18) -0.010(2) -0.009(2)
C76A 0.016(3) 0.014(3) 0.023(3) 0.004(2) -0.004(2) 0.001(2)
C77A 0.018(3) 0.030(4) 0.026(3) 0.000(3) -0.002(3) -0.003(3)
C78A 0.062(2) 0.031(2) 0.053(2) -0.0169(16) -0.007(2) -0.013(2)
F13A 0.029(2) 0.091(4) 0.059(3) 0.025(3) -0.023(2) -0.027(3)
F14A 0.034(2) 0.041(3) 0.072(3) 0.025(2) 0.002(2) -0.003(2)
F15A 0.064(3) 0.094(4) 0.047(3) -0.037(3) 0.031(3) -0.040(3)
F16A 0.094(3) 0.047(3) 0.079(2) -0.037(2) 0.025(3) -0.020(2)
F17A 0.064(2) 0.049(2) 0.087(3) -0.028(2) -0.011(2) -0.022(2)
F18A 0.125(4) 0.037(2) 0.082(2) 0.004(2) -0.037(3) -0.018(3)
C81A 0.0164(16) 0.0140(19) 0.0175(19) 0.0016(17) -0.0057(15) 0.0006(15)
C82A 0.024(3) 0.017(3) 0.024(3) -0.004(2) -0.011(2) -0.004(2)
C83A 0.065(3) 0.070(3) 0.061(3) -0.018(2) -0.047(3) -0.006(3)
C84A 0.016(3) 0.024(3) 0.043(4) -0.001(3) -0.010(3) 0.001(3)
C85A 0.013(3) 0.026(3) 0.032(3) -0.003(3) -0.005(2) 0.002(3)
C86A 0.018(3) 0.021(3) 0.023(3) -0.002(2) -0.009(2) 0.000(2)
C87A 0.073(3) 0.083(3) 0.065(3) -0.020(2) -0.052(2) -0.006(2)
C88A 0.016(3) 0.053(5) 0.046(4) 0.001(4) -0.003(3) 0.001(3)
F19A 0.148(4) 0.102(3) 0.080(3) 0.005(3) -0.071(3) -0.006(3)
F20A 0.092(3) 0.127(4) 0.075(3) -0.046(3) -0.050(3) 0.010(3)
F21A 0.078(3) 0.146(4) 0.088(3) -0.031(3) -0.053(3) -0.026(3)
F22A 0.026(2) 0.120(5) 0.060(3) -0.021(3) -0.010(2) 0.027(3)
F23A 0.063(3) 0.088(4) 0.051(3) 0.011(3) 0.011(3) -0.030(3)
F24A 0.030(2) 0.073(3) 0.041(2) -0.025(2) -0.0007(19) 0.009(2)
Rh1B 0.0159(3) 0.0199(3) 0.0247(3) -0.0018(2) -0.0063(2) -0.0016(2)
C1B 0.025(3) 0.027(4) 0.030(3) 0.003(3) -0.005(3) 0.001(3)
C2B 0.029(3) 0.030(4) 0.031(3) -0.006(3) -0.005(3) 0.003(3)
C3B 0.047(4) 0.023(4) 0.040(4) -0.003(3) -0.011(3) -0.001(3)
C4B 0.048(5) 0.034(4) 0.052(5) -0.002(3) -0.017(4) -0.008(4)
C5B 0.043(4) 0.043(5) 0.046(4) -0.005(4) -0.012(4) -0.010(4)
C6B 0.064(5) 0.056(5) 0.033(4) -0.003(4) -0.016(4) -0.007(5)
C7B 0.024(3) 0.041(4) 0.024(3) 0.001(3) -0.005(3) 0.003(3)
N1B 0.064(4) 0.032(3) 0.044(4) 0.010(3) -0.026(3) -0.013(3)
N11B 0.019(3) 0.034(3) 0.033(3) -0.003(2) -0.002(2) 0.003(2)
N12B 0.026(3) 0.043(4) 0.034(3) -0.006(3) -0.004(3) 0.002(3)
C13B 0.036(4) 0.053(5) 0.052(5) -0.024(4) -0.006(4) 0.008(4)
C14B 0.016(3) 0.083(7) 0.077(6) -0.048(5) -0.007(4) -0.004(4)
C15B 0.021(3) 0.047(5) 0.056(5) -0.012(4) -0.006(3) 0.005(3)
N21B 0.035(3) 0.024(3) 0.029(3) -0.003(2) -0.009(3) 0.002(3)
N22B 0.027(3) 0.041(4) 0.056(4) -0.008(3) -0.021(3) 0.002(3)
C23B 0.030(4) 0.028(4) 0.090(6) -0.010(4) -0.025(4) 0.018(3)
C24B 0.030(4) 0.027(4) 0.099(7) -0.015(4) -0.025(4) 0.004(3)
C25B 0.033(4) 0.027(4) 0.053(4) -0.011(3) -0.010(3) 0.001(3)
N31B 0.030(3) 0.027(3) 0.037(3) -0.002(2) -0.010(3) 0.001(2)
C35B 0.048(4) 0.027(4) 0.044(4) 0.000(3) -0.012(3) 0.002(3)
C33B 0.076(7) 0.025(4) 0.081(7) 0.008(4) -0.025(6) -0.006(5)
C34B 0.066(6) 0.041(5) 0.067(6) 0.013(4) 0.004(5) -0.021(5)
N32B 0.034(3) 0.041(4) 0.035(3) 0.003(3) 0.006(3) 0.001(3)
C41B 0.034(4) 0.046(5) 0.076(6) -0.020(4) -0.014(4) -0.006(4)
C42B 0.048(5) 0.036(5) 0.074(6) 0.003(4) -0.036(5) -0.012(4)
C43B 0.105(9) 0.069(7) 0.061(6) 0.002(5) -0.058(6) -0.031(6)
C44B 0.059(6) 0.078(7) 0.065(6) -0.029(5) -0.032(5) 0.007(5)
C45B 0.040(5) 0.056(5) 0.066(6) -0.030(5) -0.022(4) 0.007(4)
C46B 0.057(5) 0.024(4) 0.064(6) -0.018(4) -0.028(4) 0.006(4)
C47B 0.066(7) 0.043(6) 0.132(11) 0.005(6) -0.004(7) -0.025(5)
C48B 0.048(5) 0.053(6) 0.080(7) 0.007(5) 0.011(5) -0.023(5)
B1B 0.0189(16) 0.0169(16) 0.0199(16) -0.0031(13) -0.0068(13) -0.0025(14)
C51B 0.021(2) 0.0176(19) 0.0176(18) -0.0083(16) -0.0078(16) -0.0022(18)
C52B 0.027(3) 0.033(4) 0.026(3) -0.014(3) -0.008(3) -0.001(3)
C53B 0.020(3) 0.062(5) 0.032(4) -0.010(3) -0.015(3) -0.001(3)
C54B 0.037(4) 0.050(5) 0.027(3) -0.003(3) -0.019(3) 0.011(3)
C55B 0.034(3) 0.026(3) 0.019(2) -0.0050(19) -0.009(2) 0.003(2)
C56B 0.030(3) 0.024(2) 0.018(2) -0.0060(19) -0.009(2) 0.000(2)
C57B 0.032(2) 0.131(5) 0.075(3) -0.035(4) -0.029(2) -0.005(3)
C58B 0.063(5) 0.032(4) 0.021(3) 0.003(3) -0.015(3) -0.002(4)
F1B 0.039(4) 0.130(5) 0.092(5) -0.036(4) -0.029(4) -0.004(4)
F2B 0.053(4) 0.153(6) 0.085(4) -0.019(5) -0.041(3) -0.008(5)
F3B 0.036(4) 0.141(6) 0.091(4) -0.044(5) -0.016(3) -0.008(4)
F1B' 0.031(4) 0.147(6) 0.083(4) -0.016(4) -0.034(3) -0.008(4)
F2B' 0.029(4) 0.132(6) 0.083(4) -0.048(4) -0.029(3) 0.000(4)
F3B' 0.027(3) 0.126(6) 0.076(4) -0.039(4) -0.021(3) -0.004(3)
F4B 0.150(6) 0.079(4) 0.032(3) 0.020(3) -0.030(3) -0.042(4)
F5B 0.149(7) 0.029(3) 0.090(4) -0.013(3) 0.025(4) -0.015(3)
F6B 0.064(4) 0.082(4) 0.094(4) 0.058(4) -0.023(3) -0.033(3)
C61B 0.0188(17) 0.015(2) 0.020(2) -0.0015(17) -0.0069(15) -0.0014(16)
C62B 0.022(3) 0.018(3) 0.018(3) -0.001(2) -0.003(2) -0.001(2)
C63B 0.023(3) 0.019(3) 0.032(3) 0.001(3) -0.005(3) -0.003(3)
C64B 0.016(3) 0.021(3) 0.051(4) -0.001(3) -0.015(3) -0.001(3)
C65B 0.025(3) 0.008(3) 0.036(3) -0.001(2) -0.013(3) 0.001(2)
C66B 0.024(3) 0.017(3) 0.025(3) 0.002(2) -0.008(2) -0.001(3)
C67B 0.027(4) 0.052(5) 0.046(4) -0.003(4) -0.002(3) 0.007(4)
C68B 0.036(4) 0.029(4) 0.055(5) -0.004(3) -0.028(3) -0.004(3)
F7B 0.034(2) 0.066(3) 0.039(2) -0.018(2) 0.0046(19) 0.000(2)
F8B 0.060(3) 0.058(3) 0.065(3) 0.010(3) 0.027(3) -0.018(3)
F9B 0.020(2) 0.092(4) 0.071(3) -0.026(3) -0.008(2) 0.019(2)
F10B 0.048(3) 0.075(4) 0.076(3) 0.004(3) -0.043(3) -0.021(3)
F11B 0.122(5) 0.057(3) 0.094(5) -0.043(3) -0.083(4) 0.025(3)
F12B 0.049(3) 0.067(3) 0.038(2) 0.010(2) -0.022(2) -0.014(2)
C71B 0.0178(18) 0.0169(19) 0.0183(18) -0.0017(16) -0.0085(16) -0.0011(17)
C72B 0.023(3) 0.015(3) 0.022(3) -0.004(2) -0.006(2) -0.004(2)
C73B 0.018(3) 0.019(3) 0.026(3) -0.008(2) -0.007(2) 0.000(2)
C74B 0.023(3) 0.026(3) 0.022(3) -0.005(3) -0.004(2) 0.004(3)
C75B 0.018(3) 0.027(3) 0.022(3) 0.000(2) -0.009(2) -0.004(3)
C76B 0.027(3) 0.017(3) 0.021(3) -0.003(2) -0.007(2) -0.004(3)
C77B 0.024(3) 0.035(4) 0.021(3) -0.004(3) -0.007(3) -0.005(3)
C78B 0.038(4) 0.025(4) 0.030(4) -0.007(3) 0.009(3) -0.005(3)
F13B 0.104(4) 0.028(2) 0.056(3) -0.007(2) 0.000(3) -0.022(3)
F14B 0.048(3) 0.052(3) 0.094(4) -0.030(3) -0.022(3) -0.017(2)
F15B 0.054(3) 0.033(2) 0.069(3) -0.031(2) 0.014(2) -0.008(2)
F16B 0.057(3) 0.096(4) 0.041(3) -0.032(3) 0.020(2) -0.044(3)
F17B 0.035(2) 0.045(3) 0.062(3) 0.029(2) -0.008(2) -0.010(2)
F18B 0.027(2) 0.061(3) 0.053(3) 0.016(2) -0.0234(19) -0.017(2)
C81B 0.018(2) 0.0174(18) 0.023(2) -0.0039(15) -0.0031(17) -0.0030(16)
C82B 0.029(4) 0.024(4) 0.030(4) -0.008(3) 0.000(3) 0.002(3)
C83B 0.042(4) 0.025(4) 0.017(3) 0.002(3) 0.009(3) -0.009(3)
C84B 0.045(3) 0.030(2) 0.037(2) -0.0142(18) -0.004(2) -0.010(2)
C85B 0.046(2) 0.0341(19) 0.0384(18) -0.0160(15) -0.0082(16) -0.0093(17)
C86B 0.037(2) 0.033(2) 0.032(2) -0.0121(18) -0.008(2) -0.009(2)
C87B 0.092(3) 0.035(2) 0.036(2) 0.0027(19) -0.009(2) 0.019(2)
C88B 0.062(2) 0.0442(19) 0.0464(18) -0.0237(16) -0.0148(17) -0.0078(18)
F19B 0.096(5) 0.036(3) 0.030(3) 0.004(3) -0.015(4) 0.020(3)
F20B 0.097(4) 0.048(4) 0.041(4) 0.013(3) -0.010(3) 0.007(3)
F21B 0.103(4) 0.033(3) 0.038(3) 0.005(3) -0.007(4) 0.028(3)
F19' 0.096(5) 0.048(4) 0.032(3) -0.001(3) -0.007(3) 0.029(4)
F20' 0.122(5) 0.035(3) 0.054(4) 0.008(3) -0.018(4) 0.012(3)
F21' 0.087(4) 0.059(4) 0.053(4) 0.021(4) 0.001(3) 0.026(3)
F22B 0.074(3) 0.073(4) 0.048(3) -0.031(3) -0.004(3) -0.014(4)
F23B 0.067(3) 0.049(3) 0.055(4) -0.027(3) -0.026(2) -0.005(3)
F24B 0.079(4) 0.041(2) 0.062(4) -0.028(2) -0.028(3) -0.005(3)
F22' 0.073(3) 0.056(4) 0.055(4) -0.033(3) -0.019(3) 0.006(3)
F23' 0.093(4) 0.052(3) 0.048(3) -0.024(2) -0.027(3) 0.002(3)
F24' 0.077(3) 0.068(4) 0.062(4) -0.036(3) -0.011(3) -0.028(3)
Rh1' 0.0292(17) 0.0340(19) 0.0316(17) -0.0060(14) -0.0062(14) 0.0012(15)
Rh2' 0.044(2) 0.0307(19) 0.0375(19) -0.0048(15) -0.0190(16) 0.0028(16)

_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
Rh1A N12A 2.064(6) . ?
Rh1A C45A 2.089(7) . ?
Rh1A N22A 2.097(7) . ?
Rh1A C41A 2.129(8) . ?
Rh1A C42A 2.137(8) . ?
Rh1A C46A 2.157(8) . ?
C1A N11A 1.454(9) . ?
C1A N31A 1.456(9) . ?
C1A N21A 1.491(9) . ?
C1A C2A 1.514(10) . ?
C1A Rh1' 1.700(8) . ?
C2A C7A 1.377(10) . ?
C2A C3A 1.423(10) . ?
C2A Rh1' 2.208(8) . ?
C3A N1A 1.358(10) . ?
C3A C4A 1.414(11) . ?
C4A C5A 1.388(12) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.352(12) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.410(11) . ?
C6A H6A 0.9300 . ?
C7A Rh1' 2.381(9) . ?
C7A H7A 0.9300 . ?
N1A H1A1 0.8600 . ?
N1A H1A2 0.8600 . ?
N11A C15A 1.356(9) . ?
N11A N12A 1.412(9) . ?
N12A C13A 1.345(10) . ?
C13A C14A 1.392(12) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.381(12) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
N21A C25A 1.346(9) . ?
N21A N22A 1.358(9) . ?
N21A Rh1' 1.683(6) . ?
N22A C23A 1.328(9) . ?
C23A C24A 1.359(10) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.354(10) . ?
C24A H24A 0.9300 . ?
C25A Rh1' 1.793(8) . ?
C25A H25A 0.9300 . ?
N31A N32A 1.359(9) . ?
N31A C35A 1.368(9) . ?
N31A Rh1' 1.634(7) . ?
N32A C33A 1.361(11) . ?
N32A Rh1' 2.056(8) . ?
C33A C34A 1.426(13) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.278(11) . ?
C34A H34A 0.9300 . ?
C35A Rh1' 2.513(7) . ?
C35A H35A 0.9300 . ?
C41A C42A 1.384(12) . ?
C41A C48A 1.467(14) . ?
C41A H41A 0.9800 . ?
C42A C43A 1.506(12) . ?
C42A H42A 0.9800 . ?
C43A C44A 1.559(12) . ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C44A C45A 1.522(11) . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C45A C46A 1.376(12) . ?
C45A H45A 0.9800 . ?
C46A C47A 1.506(13) . ?
C46A H46A 0.9800 . ?
C47A C48A 1.532(15) . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
B1A C81A 1.630(8) . ?
B1A C51A 1.642(8) . ?
B1A C61A 1.645(8) . ?
B1A C71A 1.651(8) . ?
C51A C52A 1.384(8) . ?
C51A C56A 1.386(9) . ?
C52A C53A 1.397(9) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.393(10) . ?
C53A C57A 1.474(9) . ?
C54A C55A 1.361(10) . ?
C54A H54A 0.9300 . ?
C55A C56A 1.391(9) . ?
C55A C58A 1.513(8) . ?
C56A H56A 0.9300 . ?
C57A F3A 1.323(9) . ?
C57A F1A 1.338(9) . ?
C57A F2A 1.346(9) . ?
C58A F42A 1.324(4) . ?
C58A F51A 1.330(4) . ?
C58A F52A 1.334(4) . ?
C58A F61A 1.334(4) . ?
C58A F62A 1.335(4) . ?
C58A F41A 1.338(4) . ?
C61A C66A 1.390(8) . ?
C61A C62A 1.400(8) . ?
C62A C63A 1.393(8) . ?
C62A H62A 0.9300 . ?
C63A C64A 1.355(10) . ?
C63A C67A 1.507(9) . ?
C64A C65A 1.393(9) . ?
C64A H64A 0.9300 . ?
C65A C66A 1.410(8) . ?
C65A C68A 1.479(9) . ?
C66A H66A 0.9300 . ?
C67A F7A 1.323(9) . ?
C67A F8A 1.329(9) . ?
C67A F9A 1.362(8) . ?
C68A F12A 1.305(8) . ?
C68A F10A 1.305(8) . ?
C68A F11A 1.363(9) . ?
C71A C72A 1.387(8) . ?
C71A C76A 1.405(8) . ?
C72A C73A 1.407(8) . ?
C72A H72A 0.9300 . ?
C73A C74A 1.374(9) . ?
C73A C77A 1.504(8) . ?
C74A C75A 1.360(10) . ?
C74A H74A 0.9300 . ?
C75A C76A 1.391(9) . ?
C75A C78A 1.483(10) . ?
C76A H76A 0.9300 . ?
C77A F13A 1.314(8) . ?
C77A F14A 1.317(8) . ?
C77A F15A 1.338(8) . ?
C78A F16A 1.312(9) . ?
C78A F18A 1.316(11) . ?
C78A F17A 1.361(11) . ?
C81A C82A 1.394(8) . ?
C81A C86A 1.407(8) . ?
C82A C83A 1.375(11) . ?
C82A H82A 0.9300 . ?
C83A C84A 1.384(12) . ?
C83A C87A 1.478(11) . ?
C84A C85A 1.396(10) . ?
C84A H84A 0.9300 . ?
C85A C86A 1.390(9) . ?
C85A C88A 1.500(9) . ?
C86A H86A 0.9300 . ?
C87A F19A 1.285(13) . ?
C87A F21A 1.287(12) . ?
C87A F20A 1.325(12) . ?
C88A F23A 1.318(10) . ?
C88A F22A 1.337(9) . ?
C88A F24A 1.339(10) . ?
Rh1B C46B 2.078(8) . ?
Rh1B N22B 2.087(7) . ?
Rh1B N12B 2.100(6) . ?
Rh1B C42B 2.112(8) . ?
Rh1B C41B 2.137(8) . ?
Rh1B C45B 2.154(8) . ?
C1B Rh2' 1.457(8) . ?
C1B N31B 1.465(9) . ?
C1B N21B 1.467(9) . ?
C1B N11B 1.474(9) . ?
C1B C2B 1.521(10) . ?
C2B C7B 1.382(10) . ?
C2B C3B 1.418(10) . ?
C2B Rh2' 1.638(8) . ?
C3B N1B 1.377(10) . ?
C3B C4B 1.392(11) . ?
C4B C5B 1.369(12) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.349(12) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.421(11) . ?
C6B H6B 0.9300 . ?
C7B Rh2' 2.139(8) . ?
C7B H7B 0.9300 . ?
N1B H1B1 0.8600 . ?
N1B H1B2 0.8600 . ?
N11B N12B 1.351(8) . ?
N11B C15B 1.367(9) . ?
N12B C13B 1.333(10) . ?
C13B C14B 1.383(11) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.320(11) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
N21B C25B 1.351(9) . ?
N21B N22B 1.354(9) . ?
N21B Rh2' 1.688(7) . ?
N22B C23B 1.333(9) . ?
C23B C24B 1.379(12) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.359(11) . ?
C24B H24B 0.9300 . ?
C25B Rh2' 1.858(8) . ?
C25B H25B 0.9300 . ?
N31B N32B 1.323(8) . ?
N31B C35B 1.361(9) . ?
N31B Rh2' 1.807(7) . ?
C35B C33B 1.362(12) . ?
C35B H35B 0.9300 . ?
C33B C34B 1.393(14) . ?
C33B H33B 0.9300 . ?
C34B N32B 1.278(11) . ?
C34B H34B 0.9300 . ?
N32B Rh2' 1.869(7) . ?
C41B C42B 1.430(13) . ?
C41B C48B 1.495(12) . ?
C41B H41B 0.9800 . ?
C42B C43B 1.505(14) . ?
C42B H42B 0.9800 . ?
C43B C44B 1.516(15) . ?
C43B H43C 0.9700 . ?
C43B H43D 0.9700 . ?
C44B C45B 1.542(12) . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C45B C46B 1.276(13) . ?
C45B H45B 0.9800 . ?
C46B C47B 1.545(14) . ?
C46B H46B 0.9800 . ?
C47B C48B 1.448(15) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
B1B C71B 1.631(8) . ?
B1B C81B 1.634(8) . ?
B1B C51B 1.637(9) . ?
B1B C61B 1.644(8) . ?
C51B C56B 1.382(9) . ?
C51B C52B 1.423(9) . ?
C52B C53B 1.388(10) . ?
C52B H52B 0.9300 . ?
C53B C54B 1.374(11) . ?
C53B C57B 1.498(8) . ?
C54B C55B 1.412(10) . ?
C54B H54B 0.9300 . ?
C55B C56B 1.385(9) . ?
C55B C58B 1.489(10) . ?
C56B H56B 0.9300 . ?
C57B F3B 1.319(4) . ?
C57B F2B' 1.319(4) . ?
C57B F2B 1.325(4) . ?
C57B F1B' 1.327(4) . ?
C57B F1B 1.360(4) . ?
C57B F3B' 1.362(4) . ?
C58B F4B 1.294(8) . ?
C58B F5B 1.320(9) . ?
C58B F6B 1.328(10) . ?
C61B C62B 1.412(8) . ?
C61B C66B 1.412(8) . ?
C62B C63B 1.373(9) . ?
C62B H62B 0.9300 . ?
C63B C64B 1.387(10) . ?
C63B C67B 1.510(10) . ?
C64B C65B 1.385(9) . ?
C64B H64B 0.9300 . ?
C65B C66B 1.393(9) . ?
C65B C68B 1.482(10) . ?
C66B H66B 0.9300 . ?
C67B F7B 1.323(10) . ?
C67B F8B 1.324(10) . ?
C67B F9B 1.347(9) . ?
C68B F10B 1.329(9) . ?
C68B F11B 1.330(9) . ?
C68B F12B 1.343(9) . ?
C71B C76B 1.381(8) . ?
C71B C72B 1.419(8) . ?
C72B C73B 1.387(8) . ?
C72B H72B 0.9300 . ?
C73B C74B 1.396(9) . ?
C73B C78B 1.491(9) . ?
C74B C75B 1.384(9) . ?
C74B H74B 0.9300 . ?
C75B C76B 1.388(9) . ?
C75B C77B 1.482(9) . ?
C76B H76B 0.9300 . ?
C77B F18B 1.325(8) . ?
C77B F16B 1.327(8) . ?
C77B F17B 1.352(8) . ?
C78B F13B 1.313(9) . ?
C78B F15B 1.336(8) . ?
C78B F14B 1.347(9) . ?
C81B C82B 1.398(9) . ?
C81B C86B 1.412(9) . ?
C82B C83B 1.382(10) . ?
C82B H82B 0.9300 . ?
C83B C84B 1.407(10) . ?
C83B C87B 1.474(9) . ?
C84B C85B 1.388(11) . ?
C84B H84B 0.9300 . ?
C85B C86B 1.382(10) . ?
C85B C88B 1.504(8) . ?
C86B H86B 0.9300 . ?
C87B F21B 1.320(4) . ?
C87B F19B 1.324(4) . ?
C87B F19' 1.326(4) . ?
C87B F20' 1.327(4) . ?
C87B F21' 1.354(4) . ?
C87B F20B 1.356(4) . ?
C88B F22B 1.313(4) . ?
C88B F24B 1.315(4) . ?
C88B F24' 1.324(4) . ?
C88B F23' 1.325(4) . ?
C88B F23B 1.359(4) . ?
C88B F22' 1.366(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
N12A Rh1A C45A 150.6(3) . . ?
N12A Rh1A N22A 86.1(2) . . ?
C45A Rh1A N22A 93.7(3) . . ?
N12A Rh1A C41A 97.3(3) . . ?
C45A Rh1A C41A 96.0(3) . . ?
N22A Rh1A C41A 153.0(3) . . ?
N12A Rh1A C42A 93.5(3) . . ?
C45A Rh1A C42A 81.3(3) . . ?
N22A Rh1A C42A 169.0(3) . . ?
C41A Rh1A C42A 37.9(3) . . ?
N12A Rh1A C46A 171.5(3) . . ?
C45A Rh1A C46A 37.8(3) . . ?
N22A Rh1A C46A 92.2(3) . . ?
C41A Rh1A C46A 80.5(4) . . ?
C42A Rh1A C46A 89.8(3) . . ?
N11A C1A N31A 108.6(6) . . ?
N11A C1A N21A 107.8(5) . . ?
N31A C1A N21A 106.5(6) . . ?
N11A C1A C2A 112.4(6) . . ?
N31A C1A C2A 110.4(5) . . ?
N21A C1A C2A 110.9(6) . . ?
N11A C1A Rh1' 161.0(6) . . ?
N31A C1A Rh1' 61.8(4) . . ?
N21A C1A Rh1' 63.3(4) . . ?
C2A C1A Rh1' 86.6(4) . . ?
C7A C2A C3A 118.7(6) . . ?
C7A C2A C1A 120.2(6) . . ?
C3A C2A C1A 120.9(6) . . ?
C7A C2A Rh1' 79.5(5) . . ?
C3A C2A Rh1' 141.9(5) . . ?
C1A C2A Rh1' 50.2(3) . . ?
N1A C3A C4A 117.6(7) . . ?
N1A C3A C2A 124.1(7) . . ?
C4A C3A C2A 118.2(7) . . ?
C5A C4A C3A 120.8(8) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C6A C5A C4A 121.1(7) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
C5A C6A C7A 119.1(7) . . ?
C5A C6A H6A 120.5 . . ?
C7A C6A H6A 120.5 . . ?
C2A C7A C6A 122.0(7) . . ?
C2A C7A Rh1' 65.8(4) . . ?
C6A C7A Rh1' 152.1(7) . . ?
C2A C7A H7A 119.0 . . ?
C6A C7A H7A 119.0 . . ?
Rh1' C7A H7A 60.8 . . ?
C3A N1A H1A1 120.0 . . ?
C3A N1A H1A2 120.0 . . ?
H1A1 N1A H1A2 120.0 . . ?
C15A N11A N12A 111.0(5) . . ?
C15A N11A C1A 131.7(6) . . ?
N12A N11A C1A 117.0(5) . . ?
C13A N12A N11A 103.9(6) . . ?
C13A N12A Rh1A 132.2(5) . . ?
N11A N12A Rh1A 121.1(4) . . ?
N12A C13A C14A 111.6(7) . . ?
N12A C13A H13A 124.2 . . ?
C14A C13A H13A 124.2 . . ?
C15A C14A C13A 106.6(7) . . ?
C15A C14A H14A 126.7 . . ?
C13A C14A H14A 126.7 . . ?
N11A C15A C14A 106.9(7) . . ?
N11A C15A H15A 126.6 . . ?
C14A C15A H15A 126.6 . . ?
C25A N21A N22A 111.5(6) . . ?
C25A N21A C1A 129.4(6) . . ?
N22A N21A C1A 118.9(5) . . ?
C25A N21A Rh1' 71.6(4) . . ?
N22A N21A Rh1' 145.8(5) . . ?
C1A N21A Rh1' 64.4(4) . . ?
C23A N22A N21A 103.3(6) . . ?
C23A N22A Rh1A 134.1(5) . . ?
N21A N22A Rh1A 122.4(5) . . ?
N22A C23A C24A 112.9(7) . . ?
N22A C23A H23A 123.6 . . ?
C24A C23A H23A 123.6 . . ?
C25A C24A C23A 105.4(6) . . ?
C25A C24A H24A 127.3 . . ?
C23A C24A H24A 127.3 . . ?
N21A C25A C24A 106.9(6) . . ?
N21A C25A Rh1' 63.0(4) . . ?
C24A C25A Rh1' 146.9(6) . . ?
N21A C25A H25A 126.6 . . ?
C24A C25A H25A 126.6 . . ?
Rh1' C25A H25A 71.3 . . ?
N32A N31A C35A 111.1(6) . . ?
N32A N31A C1A 128.1(6) . . ?
C35A N31A C1A 120.0(5) . . ?
N32A N31A Rh1' 86.2(5) . . ?
C35A N31A Rh1' 113.4(5) . . ?
C1A N31A Rh1' 66.5(4) . . ?
N31A N32A C33A 105.6(7) . . ?
N31A N32A Rh1' 52.5(3) . . ?
C33A N32A Rh1' 117.8(6) . . ?
N32A C33A C34A 106.3(7) . . ?
N32A C33A H33A 126.9 . . ?
C34A C33A H33A 126.9 . . ?
C35A C34A C33A 110.1(7) . . ?
C35A C34A H34A 124.9 . . ?
C33A C34A H34A 124.9 . . ?
C34A C35A N31A 106.9(6) . . ?
C34A C35A Rh1' 106.6(5) . . ?
N31A C35A Rh1' 36.6(3) . . ?
C34A C35A H35A 126.6 . . ?
N31A C35A H35A 126.6 . . ?
Rh1' C35A H35A 115.7 . . ?
C42A C41A C48A 129.0(9) . . ?
C42A C41A Rh1A 71.4(5) . . ?
C48A C41A Rh1A 110.9(7) . . ?
C42A C41A H41A 112.5 . . ?
C48A C41A H41A 112.5 . . ?
Rh1A C41A H41A 112.5 . . ?
C41A C42A C43A 122.1(9) . . ?
C41A C42A Rh1A 70.7(5) . . ?
C43A C42A Rh1A 114.7(6) . . ?
C41A C42A H42A 114.1 . . ?
C43A C42A H42A 114.1 . . ?
Rh1A C42A H42A 114.1 . . ?
C42A C43A C44A 111.2(7) . . ?
C42A C43A H43A 109.4 . . ?
C44A C43A H43A 109.4 . . ?
C42A C43A H43B 109.4 . . ?
C44A C43A H43B 109.4 . . ?
H43A C43A H43B 108.0 . . ?
C45A C44A C43A 111.9(7) . . ?
C45A C44A H44A 109.2 . . ?
C43A C44A H44A 109.2 . . ?
C45A C44A H44B 109.2 . . ?
C43A C44A H44B 109.2 . . ?
H44A C44A H44B 107.9 . . ?
C46A C45A C44A 125.2(7) . . ?
C46A C45A Rh1A 73.8(4) . . ?
C44A C45A Rh1A 112.4(5) . . ?
C46A C45A H45A 113.0 . . ?
C44A C45A H45A 113.0 . . ?
Rh1A C45A H45A 113.0 . . ?
C45A C46A C47A 124.4(7) . . ?
C45A C46A Rh1A 68.4(4) . . ?
C47A C46A Rh1A 112.8(6) . . ?
C45A C46A H46A 114.3 . . ?
C47A C46A H46A 114.3 . . ?
Rh1A C46A H46A 114.3 . . ?
C46A C47A C48A 111.9(8) . . ?
C46A C47A H47A 109.2 . . ?
C48A C47A H47A 109.2 . . ?
C46A C47A H47B 109.2 . . ?
C48A C47A H47B 109.2 . . ?
H47A C47A H47B 107.9 . . ?
C41A C48A C47A 113.0(8) . . ?
C41A C48A H48A 109.0 . . ?
C47A C48A H48A 109.0 . . ?
C41A C48A H48B 109.0 . . ?
C47A C48A H48B 109.0 . . ?
H48A C48A H48B 107.8 . . ?
C81A B1A C51A 114.3(5) . . ?
C81A B1A C61A 104.1(4) . . ?
C51A B1A C61A 112.0(5) . . ?
C81A B1A C71A 112.2(5) . . ?
C51A B1A C71A 102.2(4) . . ?
C61A B1A C71A 112.4(5) . . ?
C52A C51A C56A 115.7(5) . . ?
C52A C51A B1A 124.9(5) . . ?
C56A C51A B1A 119.0(5) . . ?
C51A C52A C53A 122.1(6) . . ?
C51A C52A H52A 118.9 . . ?
C53A C52A H52A 118.9 . . ?
C54A C53A C52A 120.4(6) . . ?
C54A C53A C57A 118.4(6) . . ?
C52A C53A C57A 121.2(6) . . ?
C55A C54A C53A 118.1(6) . . ?
C55A C54A H54A 120.9 . . ?
C53A C54A H54A 120.9 . . ?
C54A C55A C56A 120.8(6) . . ?
C54A C55A C58A 121.2(6) . . ?
C56A C55A C58A 118.0(6) . . ?
C51A C56A C55A 122.8(6) . . ?
C51A C56A H56A 118.6 . . ?
C55A C56A H56A 118.6 . . ?
F3A C57A F1A 106.1(6) . . ?
F3A C57A F2A 105.6(6) . . ?
F1A C57A F2A 103.9(7) . . ?
F3A C57A C53A 113.2(7) . . ?
F1A C57A C53A 114.6(6) . . ?
F2A C57A C53A 112.6(6) . . ?
F42A C58A F51A 76.5(5) . . ?
F42A C58A F52A 107.1(4) . . ?
F51A C58A F52A 33.8(5) . . ?
F42A C58A F61A 125.2(7) . . ?
F51A C58A F61A 106.6(4) . . ?
F52A C58A F61A 77.4(5) . . ?
F42A C58A F62A 107.3(4) . . ?
F51A C58A F62A 130.2(7) . . ?
F52A C58A F62A 106.4(4) . . ?
F61A C58A F62A 30.3(5) . . ?
F42A C58A F41A 31.5(5) . . ?
F51A C58A F41A 106.3(4) . . ?
F52A C58A F41A 131.9(6) . . ?
F61A C58A F41A 106.2(4) . . ?
F62A C58A F41A 80.4(5) . . ?
F42A C58A C55A 113.7(6) . . ?
F51A C58A C55A 111.9(6) . . ?
F52A C58A C55A 110.8(6) . . ?
F61A C58A C55A 114.9(6) . . ?
F62A C58A C55A 111.2(6) . . ?
F41A C58A C55A 110.3(6) . . ?
C66A C61A C62A 116.1(5) . . ?
C66A C61A B1A 119.4(5) . . ?
C62A C61A B1A 124.3(5) . . ?
C63A C62A C61A 122.2(6) . . ?
C63A C62A H62A 118.9 . . ?
C61A C62A H62A 118.9 . . ?
C64A C63A C62A 121.0(6) . . ?
C64A C63A C67A 121.8(6) . . ?
C62A C63A C67A 117.2(6) . . ?
C63A C64A C65A 119.1(6) . . ?
C63A C64A H64A 120.4 . . ?
C65A C64A H64A 120.4 . . ?
C64A C65A C66A 119.8(6) . . ?
C64A C65A C68A 119.1(6) . . ?
C66A C65A C68A 121.0(6) . . ?
C61A C66A C65A 121.9(6) . . ?
C61A C66A H66A 119.1 . . ?
C65A C66A H66A 119.1 . . ?
F7A C67A F8A 107.2(6) . . ?
F7A C67A F9A 106.4(6) . . ?
F8A C67A F9A 104.9(6) . . ?
F7A C67A C63A 112.3(6) . . ?
F8A C67A C63A 113.7(6) . . ?
F9A C67A C63A 111.8(6) . . ?
F12A C68A F10A 111.4(7) . . ?
F12A C68A F11A 103.8(6) . . ?
F10A C68A F11A 101.4(6) . . ?
F12A C68A C65A 114.5(5) . . ?
F10A C68A C65A 112.9(5) . . ?
F11A C68A C65A 111.7(6) . . ?
C72A C71A C76A 117.1(5) . . ?
C72A C71A B1A 124.1(5) . . ?
C76A C71A B1A 118.3(5) . . ?
C71A C72A C73A 120.8(5) . . ?
C71A C72A H72A 119.6 . . ?
C73A C72A H72A 119.6 . . ?
C74A C73A C72A 120.8(5) . . ?
C74A C73A C77A 120.7(5) . . ?
C72A C73A C77A 118.3(5) . . ?
C75A C74A C73A 119.0(6) . . ?
C75A C74A H74A 120.5 . . ?
C73A C74A H74A 120.5 . . ?
C74A C75A C76A 121.2(6) . . ?
C74A C75A C78A 120.6(7) . . ?
C76A C75A C78A 118.2(7) . . ?
C75A C76A C71A 121.0(6) . . ?
C75A C76A H76A 119.5 . . ?
C71A C76A H76A 119.5 . . ?
F13A C77A F14A 106.9(6) . . ?
F13A C77A F15A 105.1(6) . . ?
F14A C77A F15A 106.8(6) . . ?
F13A C77A C73A 112.6(5) . . ?
F14A C77A C73A 113.4(5) . . ?
F15A C77A C73A 111.6(6) . . ?
F16A C78A F18A 111.0(8) . . ?
F16A C78A F17A 102.9(7) . . ?
F18A C78A F17A 101.4(7) . . ?
F16A C78A C75A 114.6(7) . . ?
F18A C78A C75A 113.6(7) . . ?
F17A C78A C75A 112.2(7) . . ?
C82A C81A C86A 115.9(5) . . ?
C82A C81A B1A 123.5(5) . . ?
C86A C81A B1A 120.2(5) . . ?
C83A C82A C81A 123.0(6) . . ?
C83A C82A H82A 118.5 . . ?
C81A C82A H82A 118.5 . . ?
C82A C83A C84A 120.5(7) . . ?
C82A C83A C87A 121.1(9) . . ?
C84A C83A C87A 118.4(8) . . ?
C83A C84A C85A 118.5(6) . . ?
C83A C84A H84A 120.8 . . ?
C85A C84A H84A 120.8 . . ?
C86A C85A C84A 120.4(6) . . ?
C86A C85A C88A 120.4(6) . . ?
C84A C85A C88A 119.2(6) . . ?
C85A C86A C81A 121.7(6) . . ?
C85A C86A H86A 119.1 . . ?
C81A C86A H86A 119.1 . . ?
F19A C87A F21A 108.3(9) . . ?
F19A C87A F20A 102.6(10) . . ?
F21A C87A F20A 104.2(8) . . ?
F19A C87A C83A 111.6(9) . . ?
F21A C87A C83A 115.9(9) . . ?
F20A C87A C83A 113.1(9) . . ?
F23A C88A F22A 107.7(6) . . ?
F23A C88A F24A 106.4(7) . . ?
F22A C88A F24A 106.5(7) . . ?
F23A C88A C85A 112.4(7) . . ?
F22A C88A C85A 111.4(6) . . ?
F24A C88A C85A 111.9(6) . . ?
C46B Rh1B N22B 150.8(3) . . ?
C46B Rh1B N12B 95.5(3) . . ?
N22B Rh1B N12B 86.4(2) . . ?
C46B Rh1B C42B 97.1(3) . . ?
N22B Rh1B C42B 94.5(3) . . ?
N12B Rh1B C42B 151.8(3) . . ?
C46B Rh1B C41B 80.8(3) . . ?
N22B Rh1B C41B 91.7(3) . . ?
N12B Rh1B C41B 168.9(3) . . ?
C42B Rh1B C41B 39.3(4) . . ?
C46B Rh1B C45B 35.0(4) . . ?
N22B Rh1B C45B 173.9(3) . . ?
N12B Rh1B C45B 94.7(3) . . ?
C42B Rh1B C45B 81.7(4) . . ?
C41B Rh1B C45B 88.3(3) . . ?
Rh2' C1B N31B 76.4(4) . . ?
Rh2' C1B N21B 70.5(4) . . ?
N31B C1B N21B 108.4(5) . . ?
Rh2' C1B N11B 175.6(6) . . ?
N31B C1B N11B 106.4(6) . . ?
N21B C1B N11B 111.4(5) . . ?
Rh2' C1B C2B 66.7(4) . . ?
N31B C1B C2B 112.7(6) . . ?
N21B C1B C2B 109.1(6) . . ?
N11B C1B C2B 108.9(5) . . ?
C7B C2B C3B 120.1(7) . . ?
C7B C2B C1B 119.0(6) . . ?
C3B C2B C1B 120.9(6) . . ?
C7B C2B Rh2' 89.8(5) . . ?
C3B C2B Rh2' 125.9(6) . . ?
C1B C2B Rh2' 54.8(4) . . ?
N1B C3B C4B 119.3(7) . . ?
N1B C3B C2B 122.6(7) . . ?
C4B C3B C2B 118.1(7) . . ?
C5B C4B C3B 121.1(7) . . ?
C5B C4B H4B 119.5 . . ?
C3B C4B H4B 119.5 . . ?
C6B C5B C4B 121.5(8) . . ?
C6B C5B H5B 119.3 . . ?
C4B C5B H5B 119.3 . . ?
C5B C6B C7B 119.5(7) . . ?
C5B C6B H6B 120.2 . . ?
C7B C6B H6B 120.2 . . ?
C2B C7B C6B 119.6(7) . . ?
C2B C7B Rh2' 50.0(4) . . ?
C6B C7B Rh2' 138.8(6) . . ?
C2B C7B H7B 120.2 . . ?
C6B C7B H7B 120.2 . . ?
Rh2' C7B H7B 83.7 . . ?
C3B N1B H1B1 120.0 . . ?
C3B N1B H1B2 120.0 . . ?
H1B1 N1B H1B2 120.0 . . ?
N12B N11B C15B 109.4(6) . . ?
N12B N11B C1B 121.8(5) . . ?
C15B N11B C1B 126.4(6) . . ?
C13B N12B N11B 106.1(6) . . ?
C13B N12B Rh1B 128.8(6) . . ?
N11B N12B Rh1B 124.1(4) . . ?
N12B C13B C14B 109.5(7) . . ?
N12B C13B H13B 125.3 . . ?
C14B C13B H13B 125.3 . . ?
C15B C14B C13B 107.2(7) . . ?
C15B C14B H14B 126.4 . . ?
C13B C14B H14B 126.4 . . ?
C14B C15B N11B 107.7(7) . . ?
C14B C15B H15B 126.1 . . ?
N11B C15B H15B 126.1 . . ?
C25B N21B N22B 110.9(6) . . ?
C25B N21B C1B 124.4(6) . . ?
N22B N21B C1B 123.7(6) . . ?
C25B N21B Rh2' 74.5(5) . . ?
N22B N21B Rh2' 147.5(5) . . ?
C1B N21B Rh2' 54.5(4) . . ?
C23B N22B N21B 104.5(6) . . ?
C23B N22B Rh1B 129.6(5) . . ?
N21B N22B Rh1B 124.8(5) . . ?
N22B C23B C24B 111.9(7) . . ?
N22B C23B H23B 124.1 . . ?
C24B C23B H23B 124.1 . . ?
C25B C24B C23B 104.9(7) . . ?
C25B C24B H24B 127.6 . . ?
C23B C24B H24B 127.6 . . ?
N21B C25B C24B 107.7(7) . . ?
N21B C25B Rh2' 61.1(4) . . ?
C24B C25B Rh2' 148.3(6) . . ?
N21B C25B H25B 126.2 . . ?
C24B C25B H25B 126.2 . . ?
Rh2' C25B H25B 71.9 . . ?
N32B N31B C35B 110.9(6) . . ?
N32B N31B C1B 120.2(6) . . ?
C35B N31B C1B 128.0(6) . . ?
N32B N31B Rh2' 71.5(4) . . ?
C35B N31B Rh2' 153.7(5) . . ?
C1B N31B Rh2' 51.6(3) . . ?
N31B C35B C33B 105.9(7) . . ?
N31B C35B H35B 127.1 . . ?
C33B C35B H35B 127.1 . . ?
C35B C33B C34B 104.9(7) . . ?
C35B C33B H33B 127.6 . . ?
C34B C33B H33B 127.6 . . ?
N32B C34B C33B 111.2(8) . . ?
N32B C34B H34B 124.4 . . ?
C33B C34B H34B 124.4 . . ?
C34B N32B N31B 107.1(7) . . ?
C34B N32B Rh2' 152.2(7) . . ?
N31B N32B Rh2' 66.4(4) . . ?
C42B C41B C48B 125.1(8) . . ?
C42B C41B Rh1B 69.4(5) . . ?
C48B C41B Rh1B 113.1(6) . . ?
C42B C41B H41B 113.7 . . ?
C48B C41B H41B 113.7 . . ?
Rh1B C41B H41B 113.7 . . ?
C41B C42B C43B 124.0(8) . . ?
C41B C42B Rh1B 71.3(5) . . ?
C43B C42B Rh1B 110.3(7) . . ?
C41B C42B H42B 114.4 . . ?
C43B C42B H42B 114.4 . . ?
Rh1B C42B H42B 114.4 . . ?
C42B C43B C44B 112.3(8) . . ?
C42B C43B H43C 109.1 . . ?
C44B C43B H43C 109.1 . . ?
C42B C43B H43D 109.1 . . ?
C44B C43B H43D 109.1 . . ?
H43C C43B H43D 107.9 . . ?
C43B C44B C45B 111.3(8) . . ?
C43B C44B H44C 109.4 . . ?
C45B C44B H44C 109.4 . . ?
C43B C44B H44D 109.4 . . ?
C45B C44B H44D 109.4 . . ?
H44C C44B H44D 108.0 . . ?
C46B C45B C44B 123.3(9) . . ?
C46B C45B Rh1B 69.2(5) . . ?
C44B C45B Rh1B 111.8(6) . . ?
C46B C45B H45B 114.7 . . ?
C44B C45B H45B 114.7 . . ?
Rh1B C45B H45B 114.7 . . ?
C45B C46B C47B 124.9(9) . . ?
C45B C46B Rh1B 75.7(6) . . ?
C47B C46B Rh1B 110.2(6) . . ?
C45B C46B H46B 113.3 . . ?
C47B C46B H46B 113.3 . . ?
Rh1B C46B H46B 113.3 . . ?
C48B C47B C46B 113.0(8) . . ?
C48B C47B H47C 109.0 . . ?
C46B C47B H47C 109.0 . . ?
C48B C47B H47D 109.0 . . ?
C46B C47B H47D 109.0 . . ?
H47C C47B H47D 107.8 . . ?
C47B C48B C41B 113.2(8) . . ?
C47B C48B H48C 108.9 . . ?
C41B C48B H48C 108.9 . . ?
C47B C48B H48D 108.9 . . ?
C41B C48B H48D 108.9 . . ?
H48C C48B H48D 107.8 . . ?
C71B B1B C81B 111.9(5) . . ?
C71B B1B C51B 103.2(5) . . ?
C81B B1B C51B 114.7(5) . . ?
C71B B1B C61B 111.1(5) . . ?
C81B B1B C61B 103.6(5) . . ?
C51B B1B C61B 112.6(5) . . ?
C56B C51B C52B 116.0(6) . . ?
C56B C51B B1B 124.6(5) . . ?
C52B C51B B1B 118.4(5) . . ?
C53B C52B C51B 121.2(6) . . ?
C53B C52B H52B 119.4 . . ?
C51B C52B H52B 119.4 . . ?
C54B C53B C52B 121.6(6) . . ?
C54B C53B C57B 120.0(6) . . ?
C52B C53B C57B 118.4(7) . . ?
C53B C54B C55B 118.3(6) . . ?
C53B C54B H54B 120.9 . . ?
C55B C54B H54B 120.9 . . ?
C56B C55B C54B 119.6(6) . . ?
C56B C55B C58B 121.9(6) . . ?
C54B C55B C58B 118.4(6) . . ?
C51B C56B C55B 123.3(6) . . ?
C51B C56B H56B 118.3 . . ?
C55B C56B H56B 118.3 . . ?
F3B C57B F2B' 130.3(7) . . ?
F3B C57B F2B 109.0(4) . . ?
F2B' C57B F2B 46.3(6) . . ?
F3B C57B F1B' 49.3(6) . . ?
F2B' C57B F1B' 108.9(4) . . ?
F2B C57B F1B' 131.2(7) . . ?
F3B C57B F1B 105.0(4) . . ?
F2B' C57B F1B 60.2(6) . . ?
F2B C57B F1B 104.7(4) . . ?
F1B' C57B F1B 57.9(6) . . ?
F3B C57B F3B' 57.2(5) . . ?
F2B' C57B F3B' 105.0(4) . . ?
F2B C57B F3B' 60.9(5) . . ?
F1B' C57B F3B' 104.7(4) . . ?
F1B C57B F3B' 143.9(6) . . ?
F3B C57B C53B 115.1(6) . . ?
F2B' C57B C53B 114.6(6) . . ?
F2B C57B C53B 114.0(7) . . ?
F1B' C57B C53B 114.8(6) . . ?
F1B C57B C53B 108.1(7) . . ?
F3B' C57B C53B 108.0(6) . . ?
F4B C58B F5B 106.0(7) . . ?
F4B C58B F6B 105.2(7) . . ?
F5B C58B F6B 103.7(8) . . ?
F4B C58B C55B 115.3(7) . . ?
F5B C58B C55B 113.0(6) . . ?
F6B C58B C55B 112.6(6) . . ?
C62B C61B C66B 115.1(5) . . ?
C62B C61B B1B 122.6(5) . . ?
C66B C61B B1B 122.1(5) . . ?
C63B C62B C61B 122.3(6) . . ?
C63B C62B H62B 118.9 . . ?
C61B C62B H62B 118.9 . . ?
C62B C63B C64B 121.9(6) . . ?
C62B C63B C67B 118.9(6) . . ?
C64B C63B C67B 119.2(6) . . ?
C65B C64B C63B 117.5(6) . . ?
C65B C64B H64B 121.3 . . ?
C63B C64B H64B 121.3 . . ?
C64B C65B C66B 121.2(6) . . ?
C64B C65B C68B 120.9(6) . . ?
C66B C65B C68B 117.9(6) . . ?
C65B C66B C61B 122.0(6) . . ?
C65B C66B H66B 119.0 . . ?
C61B C66B H66B 119.0 . . ?
F7B C67B F8B 106.9(7) . . ?
F7B C67B F9B 106.4(6) . . ?
F8B C67B F9B 105.6(7) . . ?
F7B C67B C63B 114.0(6) . . ?
F8B C67B C63B 112.4(7) . . ?
F9B C67B C63B 111.0(7) . . ?
F10B C68B F11B 105.5(6) . . ?
F10B C68B F12B 106.5(6) . . ?
F11B C68B F12B 105.4(7) . . ?
F10B C68B C65B 114.1(6) . . ?
F11B C68B C65B 111.9(6) . . ?
F12B C68B C65B 112.9(6) . . ?
C76B C71B C72B 115.1(5) . . ?
C76B C71B B1B 126.5(5) . . ?
C72B C71B B1B 118.1(5) . . ?
C73B C72B C71B 122.1(6) . . ?
C73B C72B H72B 119.0 . . ?
C71B C72B H72B 119.0 . . ?
C72B C73B C74B 120.9(6) . . ?
C72B C73B C78B 117.9(5) . . ?
C74B C73B C78B 121.1(5) . . ?
C75B C74B C73B 117.7(5) . . ?
C75B C74B H74B 121.2 . . ?
C73B C74B H74B 121.2 . . ?
C74B C75B C76B 120.7(6) . . ?
C74B C75B C77B 119.1(6) . . ?
C76B C75B C77B 120.2(6) . . ?
C71B C76B C75B 123.5(5) . . ?
C71B C76B H76B 118.2 . . ?
C75B C76B H76B 118.2 . . ?
F18B C77B F16B 107.5(6) . . ?
F18B C77B F17B 104.3(5) . . ?
F16B C77B F17B 104.7(6) . . ?
F18B C77B C75B 112.2(5) . . ?
F16B C77B C75B 114.1(5) . . ?
F17B C77B C75B 113.3(5) . . ?
F13B C78B F15B 108.6(6) . . ?
F13B C78B F14B 104.0(6) . . ?
F15B C78B F14B 104.8(6) . . ?
F13B C78B C73B 112.6(6) . . ?
F15B C78B C73B 113.9(5) . . ?
F14B C78B C73B 112.3(6) . . ?
C82B C81B C86B 115.2(6) . . ?
C82B C81B B1B 119.4(5) . . ?
C86B C81B B1B 125.2(6) . . ?
C83B C82B C81B 124.1(7) . . ?
C83B C82B H82B 118.0 . . ?
C81B C82B H82B 118.0 . . ?
C82B C83B C84B 119.0(7) . . ?
C82B C83B C87B 123.0(6) . . ?
C84B C83B C87B 117.9(6) . . ?
C85B C84B C83B 118.4(7) . . ?
C85B C84B H84B 120.8 . . ?
C83B C84B H84B 120.8 . . ?
C86B C85B C84B 121.4(7) . . ?
C86B C85B C88B 120.8(7) . . ?
C84B C85B C88B 117.8(6) . . ?
C85B C86B C81B 121.8(7) . . ?
C85B C86B H86B 119.1 . . ?
C81B C86B H86B 119.1 . . ?
F21B C87B F19B 108.9(4) . . ?
F21B C87B F19' 124.8(7) . . ?
F19B C87B F19' 31.0(5) . . ?
F21B C87B F20' 65.3(5) . . ?
F19B C87B F20' 128.9(7) . . ?
F19' C87B F20' 107.6(4) . . ?
F21B C87B F21' 41.0(5) . . ?
F19B C87B F21' 77.2(6) . . ?
F19' C87B F21' 105.0(4) . . ?
F20' C87B F21' 105.3(4) . . ?
F21B C87B F20B 105.7(4) . . ?
F19B C87B F20B 105.3(4) . . ?
F19' C87B F20B 75.2(5) . . ?
F20' C87B F20B 42.1(5) . . ?
F21' C87B F20B 140.5(6) . . ?
F21B C87B C83B 115.9(6) . . ?
F19B C87B C83B 112.0(6) . . ?
F19' C87B C83B 115.6(6) . . ?
F20' C87B C83B 115.5(6) . . ?
F21' C87B C83B 106.8(6) . . ?
F20B C87B C83B 108.3(6) . . ?
F22B C88B F24B 110.2(4) . . ?
F22B C88B F24' 134.0(6) . . ?
F24B C88B F24' 47.5(5) . . ?
F22B C88B F23' 49.2(5) . . ?
F24B C88B F23' 129.5(6) . . ?
F24' C88B F23' 108.6(4) . . ?
F22B C88B F23B 105.7(4) . . ?
F24B C88B F23B 105.5(4) . . ?
F24' C88B F23B 60.3(5) . . ?
F23' C88B F23B 57.6(5) . . ?
F22B C88B F22' 58.5(5) . . ?
F24B C88B F22' 58.9(5) . . ?
F24' C88B F22' 104.4(4) . . ?
F23' C88B F22' 104.0(4) . . ?
F23B C88B F22' 142.7(6) . . ?
F22B C88B C85B 112.6(6) . . ?
F24B C88B C85B 114.7(6) . . ?
F24' C88B C85B 113.4(6) . . ?
F23' C88B C85B 115.8(6) . . ?
F23B C88B C85B 107.6(5) . . ?
F22' C88B C85B 109.7(6) . . ?
N31A Rh1' N21A 90.8(3) . . ?
N31A Rh1' C1A 51.8(3) . . ?
N21A Rh1' C1A 52.3(3) . . ?
N31A Rh1' C25A 109.2(4) . . ?
N21A Rh1' C25A 45.4(3) . . ?
C1A Rh1' C25A 94.5(4) . . ?
N31A Rh1' N32A 41.3(3) . . ?
N21A Rh1' N32A 131.6(4) . . ?
C1A Rh1' N32A 84.2(3) . . ?
C25A Rh1' N32A 139.3(4) . . ?
N31A Rh1' C2A 77.2(3) . . ?
N21A Rh1' C2A 77.7(3) . . ?
C1A Rh1' C2A 43.2(3) . . ?
C25A Rh1' C2A 121.9(3) . . ?
N32A Rh1' C2A 83.9(3) . . ?
N31A Rh1' C7A 111.2(3) . . ?
N21A Rh1' C7A 84.5(3) . . ?
C1A Rh1' C7A 73.7(3) . . ?
C25A Rh1' C7A 114.1(3) . . ?
N32A Rh1' C7A 104.6(3) . . ?
C2A Rh1' C7A 34.7(3) . . ?
N31A Rh1' C35A 30.0(3) . . ?
N21A Rh1' C35A 83.8(3) . . ?
C1A Rh1' C35A 67.9(3) . . ?
C25A Rh1' C35A 83.8(3) . . ?
N32A Rh1' C35A 57.9(3) . . ?
C2A Rh1' C35A 104.1(3) . . ?
C7A Rh1' C35A 138.8(3) . . ?
C1B Rh2' C2B 58.5(4) . . ?
C1B Rh2' N21B 55.0(4) . . ?
C2B Rh2' N21B 94.1(4) . . ?
C1B Rh2' N31B 52.0(3) . . ?
C2B Rh2' N31B 92.3(3) . . ?
N21B Rh2' N31B 85.7(3) . . ?
C1B Rh2' C25B 96.8(4) . . ?
C2B Rh2' C25B 107.1(4) . . ?
N21B Rh2' C25B 44.4(3) . . ?
N31B Rh2' C25B 126.3(4) . . ?
C1B Rh2' N32B 92.4(4) . . ?
C2B Rh2' N32B 128.9(4) . . ?
N21B Rh2' N32B 101.7(3) . . ?
N31B Rh2' N32B 42.1(3) . . ?
C25B Rh2' N32B 118.2(4) . . ?
C1B Rh2' C7B 86.0(4) . . ?
C2B Rh2' C7B 40.3(3) . . ?
N21B Rh2' C7B 133.7(3) . . ?
N31B Rh2' C7B 88.4(3) . . ?
C25B Rh2' C7B 137.4(4) . . ?
N32B Rh2' C7B 104.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.107

data_2a
_database_code_depnum_ccdc_archive 'CCDC 782083'
#TrackingRef '2a.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H39 B F24 N7 Rh'
_chemical_formula_weight         1379.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   19.3288(6)
_cell_length_b                   16.2023(5)
_cell_length_c                   17.9993(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.600(2)
_cell_angle_gamma                90.00
_cell_volume                     5540.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.303
_cell_measurement_theta_max      27.01

_exptl_crystal_description       Plates
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2760
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9045
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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 kappa APEXII CCD Area Detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42642
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9734
_reflns_number_gt                7903
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_cell_refinement       
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_reduction        
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'

_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.

Four of the eight CF3 groups revealed rotational disorder that is modelled
over 3 sites of occupancies 0.4, 0.4 and 0.2 respectively. The geometry of
the CF3 group (C-F distances, F...F contacts) was restrained using DFIX
command (72 parameters), their atomic displacement parameters were restrained
using DELU (48 parameters) and SIMU (144 parameters)commands adding to a total
of 264 restraints.
;

_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^)+(0.1000P)^2^+0.6624P] 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         9734
_refine_ls_number_parameters     958
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.663151(13) 0.698564(15) 0.937192(15) 0.02296(12) Uani 1 1 d . . .
N1 N 0.79843(17) 0.8547(2) 0.71185(18) 0.0377(8) Uani 1 1 d . . .
H1A H 0.8141 0.8214 0.6801 0.045 Uiso 1 1 calc R . .
H1B H 0.7803 0.9028 0.6961 0.045 Uiso 1 1 calc R . .
C1 C 0.81749(17) 0.7557(2) 1.01756(19) 0.0231(7) Uani 1 1 d . . .
C2 C 0.80901(17) 0.7813(2) 0.9360(2) 0.0228(7) Uani 1 1 d . . .
C3 C 0.83446(17) 0.7307(2) 0.8841(2) 0.0239(7) Uani 1 1 d . . .
H3 H 0.8543 0.6785 0.8999 0.029 Uiso 1 1 calc R . .
C4 C 0.83109(17) 0.7555(2) 0.8109(2) 0.0263(8) Uani 1 1 d . . .
H4 H 0.8487 0.7201 0.7766 0.032 Uiso 1 1 calc R . .
C5 C 0.80227(18) 0.8318(2) 0.7856(2) 0.0274(8) Uani 1 1 d . . .
C6 C 0.77685(19) 0.8827(2) 0.8379(2) 0.0281(8) Uani 1 1 d . . .
H6 H 0.7569 0.9348 0.8221 0.034 Uiso 1 1 calc R . .
C7 C 0.78051(18) 0.8578(2) 0.9116(2) 0.0261(8) Uani 1 1 d . . .
H7 H 0.7634 0.8931 0.9462 0.031 Uiso 1 1 calc R . .
N11 N 0.81065(14) 0.66503(16) 1.02355(16) 0.0222(6) Uani 1 1 d . . .
N12 N 0.75121(15) 0.62827(16) 0.98646(17) 0.0242(6) Uani 1 1 d . . .
C13 C 0.7633(2) 0.5476(2) 0.9959(2) 0.0299(8) Uani 1 1 d . . .
H13 H 0.7304 0.5058 0.9767 0.036 Uiso 1 1 calc R . .
C14 C 0.8294(2) 0.5327(2) 1.0372(2) 0.0359(9) Uani 1 1 d . . .
H14 H 0.8498 0.4804 1.0514 0.043 Uiso 1 1 calc R . .
C15 C 0.8595(2) 0.6079(2) 1.0534(2) 0.0314(8) Uani 1 1 d . . .
H15 H 0.9057 0.6185 1.0804 0.038 Uiso 1 1 calc R . .
N21 N 0.76409(16) 0.79471(16) 1.05519(17) 0.0258(7) Uani 1 1 d . . .
N22 N 0.69479(15) 0.77933(17) 1.02849(18) 0.0265(7) Uani 1 1 d . . .
C23 C 0.6598(2) 0.8298(2) 1.0664(2) 0.0356(9) Uani 1 1 d . . .
H23 H 0.6100 0.8318 1.0608 0.043 Uiso 1 1 calc R . .
C24 C 0.7056(3) 0.8790(2) 1.1150(3) 0.0462(11) Uani 1 1 d . . .
H24 H 0.6934 0.9204 1.1478 0.055 Uiso 1 1 calc R . .
C25 C 0.7720(2) 0.8565(2) 1.1067(2) 0.0373(9) Uani 1 1 d . . .
H25 H 0.8151 0.8797 1.1320 0.045 Uiso 1 1 calc R . .
N31 N 0.88588(16) 0.77858(19) 1.05978(17) 0.0296(7) Uani 1 1 d . . .
N32 N 0.90347(18) 0.7593(2) 1.13529(18) 0.0381(8) Uani 1 1 d . . .
C33 C 0.9691(2) 0.7835(3) 1.1542(3) 0.0479(11) Uani 1 1 d . . .
H33 H 0.9963 0.7781 1.2036 0.058 Uiso 1 1 calc R . .
C34 C 0.9942(3) 0.8181(3) 1.0932(3) 0.0575(13) Uani 1 1 d . . .
H34 H 1.0398 0.8402 1.0935 0.069 Uiso 1 1 calc R . .
C35 C 0.9403(2) 0.8135(3) 1.0338(3) 0.0412(10) Uani 1 1 d . . .
H35 H 0.9407 0.8313 0.9836 0.049 Uiso 1 1 calc R . .
C41 C 0.5990(2) 0.7944(2) 0.8786(2) 0.0343(9) Uani 1 1 d . . .
H41 H 0.6267 0.8323 0.9116 0.041 Uiso 1 1 calc R . .
C42 C 0.55588(19) 0.7410(2) 0.9100(2) 0.0342(9) Uani 1 1 d . . .
H42 H 0.5566 0.7429 0.9629 0.041 Uiso 1 1 calc R . .
C43 C 0.5078(2) 0.6798(3) 0.8620(3) 0.0435(10) Uani 1 1 d . . .
H43A H 0.4935 0.7030 0.8105 0.052 Uiso 1 1 calc R . .
H43B H 0.4648 0.6727 0.8837 0.052 Uiso 1 1 calc R . .
C44 C 0.5411(2) 0.5956(3) 0.8558(2) 0.0383(9) Uani 1 1 d . . .
H44A H 0.5288 0.5588 0.8954 0.046 Uiso 1 1 calc R . .
H44B H 0.5213 0.5711 0.8060 0.046 Uiso 1 1 calc R . .
C45 C 0.6202(2) 0.6000(2) 0.8645(2) 0.0349(9) Uani 1 1 d . . .
H45 H 0.6472 0.5635 0.8997 0.042 Uiso 1 1 calc R . .
C46 C 0.6564(2) 0.6528(2) 0.8252(2) 0.0326(8) Uani 1 1 d . . .
H46 H 0.7064 0.6513 0.8364 0.039 Uiso 1 1 calc R . .
C47 C 0.6217(2) 0.7129(3) 0.7655(3) 0.0462(11) Uani 1 1 d . . .
H47A H 0.5774 0.6882 0.7381 0.055 Uiso 1 1 calc R . .
H47B H 0.6531 0.7218 0.7285 0.055 Uiso 1 1 calc R . .
C48 C 0.6050(2) 0.7967(2) 0.7976(3) 0.0420(11) Uani 1 1 d . . .
H48A H 0.6424 0.8364 0.7913 0.050 Uiso 1 1 calc R . .
H48B H 0.5601 0.8175 0.7679 0.050 Uiso 1 1 calc R . .
B1 B 0.2455(2) 0.6478(2) 0.7553(2) 0.0222(8) Uani 1 1 d . . .
C51 C 0.25103(17) 0.74885(19) 0.7517(2) 0.0214(7) Uani 1 1 d . . .
C52 C 0.31459(18) 0.78987(19) 0.7767(2) 0.0228(7) Uani 1 1 d . . .
H52 H 0.3544 0.7589 0.8000 0.027 Uiso 1 1 calc R . .
C53 C 0.32134(18) 0.8746(2) 0.7685(2) 0.0236(7) Uani 1 1 d . A .
C54 C 0.26581(19) 0.9217(2) 0.7338(2) 0.0284(8) Uani 1 1 d . . .
H54 H 0.2708 0.9795 0.7277 0.034 Uiso 1 1 calc R . .
C55 C 0.20198(19) 0.8825(2) 0.7076(2) 0.0284(8) Uani 1 1 d . . .
C56 C 0.19504(19) 0.7980(2) 0.7170(2) 0.0261(8) Uani 1 1 d . . .
H56 H 0.1507 0.7729 0.6992 0.031 Uiso 1 1 calc R . .
C57 C 0.39148(15) 0.91410(16) 0.79915(16) 0.0311(6) Uani 1 1 d DU . .
F51A F 0.4195(3) 0.8886(4) 0.8688(2) 0.0359(12) Uani 0.40 1 d PDU A 1
F52A F 0.3896(4) 0.9963(2) 0.8012(4) 0.0276(12) Uani 0.40 1 d PDU A 1
F53A F 0.4384(3) 0.8947(4) 0.7554(3) 0.0291(12) Uani 0.40 1 d PDU A 1
F51B F 0.3980(4) 0.9212(4) 0.8740(2) 0.0445(13) Uani 0.40 1 d PDU A 2
F52B F 0.3945(4) 0.9906(3) 0.7725(4) 0.0383(15) Uani 0.40 1 d PDU A 2
F53B F 0.4454(3) 0.8724(4) 0.7843(4) 0.0404(14) Uani 0.40 1 d PDU A 2
F51C F 0.3864(7) 0.9831(6) 0.8380(7) 0.061(5) Uiso 0.20 1 d PD A 3
F52C F 0.4245(7) 0.9341(9) 0.7427(6) 0.082(6) Uiso 0.20 1 d PD A 3
F53C F 0.4359(6) 0.8648(6) 0.8451(7) 0.042(3) Uiso 0.20 1 d PD A 3
C58 C 0.1411(2) 0.9305(3) 0.6665(3) 0.0467(11) Uani 1 1 d . . .
F54 F 0.14276(17) 1.00847(16) 0.6852(3) 0.1249(19) Uani 1 1 d . . .
F55 F 0.07941(13) 0.90282(16) 0.67367(19) 0.0627(8) Uani 1 1 d . . .
F56 F 0.1392(2) 0.9294(3) 0.5916(2) 0.1112(15) Uani 1 1 d . . .
C61 C 0.16602(17) 0.61903(19) 0.76496(19) 0.0210(7) Uani 1 1 d . . .
C62 C 0.13424(17) 0.6560(2) 0.8200(2) 0.0237(7) Uani 1 1 d . . .
H62 H 0.1570 0.7016 0.8474 0.028 Uiso 1 1 calc R . .
C63 C 0.07025(18) 0.6285(2) 0.8363(2) 0.0251(8) Uani 1 1 d . . .
C64 C 0.03444(18) 0.5644(2) 0.7961(2) 0.0284(8) Uani 1 1 d . . .
H64 H -0.0096 0.5462 0.8064 0.034 Uiso 1 1 calc R . .
C65 C 0.06425(18) 0.5271(2) 0.7403(2) 0.0300(8) Uani 1 1 d . . .
C66 C 0.12868(18) 0.5532(2) 0.7259(2) 0.0257(8) Uani 1 1 d . . .
H66 H 0.1483 0.5254 0.6881 0.031 Uiso 1 1 calc R . .
C67 C 0.04006(19) 0.6708(2) 0.8967(2) 0.0316(8) Uani 1 1 d . . .
F61 F 0.08839(14) 0.68687(17) 0.95807(14) 0.0533(7) Uani 1 1 d . . .
F62 F 0.01156(15) 0.74339(15) 0.87499(16) 0.0590(8) Uani 1 1 d . . .
F63 F -0.01000(15) 0.62718(16) 0.92053(18) 0.0615(8) Uani 1 1 d . . .
C68 C 0.0253(2) 0.4574(3) 0.6957(3) 0.0432(11) Uani 1 1 d . . .
F64 F -0.04347(13) 0.47120(17) 0.67807(17) 0.0597(8) Uani 1 1 d . . .
F65 F 0.03289(15) 0.38613(14) 0.73483(18) 0.0619(8) Uani 1 1 d . . .
F66 F 0.04799(16) 0.44236(19) 0.63178(18) 0.0732(9) Uani 1 1 d . . .
C71 C 0.26773(17) 0.61807(18) 0.6754(2) 0.0216(7) Uani 1 1 d . . .
C72 C 0.21900(18) 0.6170(2) 0.6069(2) 0.0268(8) Uani 1 1 d . . .
H72 H 0.1714 0.6311 0.6074 0.032 Uiso 1 1 calc R . .
C73 C 0.23775(19) 0.5963(2) 0.5389(2) 0.0285(8) Uani 1 1 d . B .
C75 C 0.35615(19) 0.5793(2) 0.6011(2) 0.0274(8) Uani 1 1 d . B .
C76 C 0.33734(18) 0.60009(19) 0.6692(2) 0.0242(7) Uani 1 1 d . . .
H76 H 0.3729 0.6022 0.7133 0.029 Uiso 1 1 calc R . .
C77 C 0.18306(16) 0.59559(19) 0.46731(18) 0.0427(7) Uani 1 1 d DU . .
F71A F 0.1912(4) 0.6660(3) 0.4280(4) 0.0499(14) Uani 0.40 1 d PDU B 1
F72A F 0.1172(3) 0.5997(4) 0.4790(5) 0.0467(15) Uani 0.40 1 d PDU B 1
F73A F 0.1879(4) 0.5348(4) 0.4201(4) 0.0490(14) Uani 0.40 1 d PDU B 1
F71B F 0.2037(4) 0.6312(5) 0.4087(3) 0.0621(15) Uani 0.40 1 d PDU B 2
F72B F 0.1224(3) 0.6320(4) 0.4746(4) 0.0361(13) Uani 0.40 1 d PDU B 2
F73B F 0.1661(4) 0.5174(2) 0.4480(4) 0.0525(15) Uani 0.40 1 d PDU B 2
F71C F 0.2091(5) 0.5756(8) 0.4056(4) 0.031(3) Uiso 0.20 1 d PD B 3
F72C F 0.1443(7) 0.6624(5) 0.4510(8) 0.070(5) Uiso 0.20 1 d PD B 3
F73C F 0.1385(6) 0.5335(6) 0.4752(7) 0.061(4) Uiso 0.20 1 d PD B 3
C78 C 0.43174(17) 0.55880(18) 0.59985(18) 0.0416(7) Uani 1 1 d DU . .
F74A F 0.4555(4) 0.5088(3) 0.6598(3) 0.0363(13) Uani 0.40 1 d PDU C 1
F75A F 0.4757(4) 0.6199(3) 0.6032(4) 0.0519(15) Uani 0.40 1 d PDU C 1
F76A F 0.4374(3) 0.5105(4) 0.5400(3) 0.0438(12) Uani 0.40 1 d PDU C 1
F74B F 0.4537(4) 0.4888(3) 0.6336(4) 0.0413(14) Uani 0.40 1 d PDU C 2
F75B F 0.4741(3) 0.6178(3) 0.6389(3) 0.0327(11) Uani 0.40 1 d PDU C 2
F76B F 0.4472(4) 0.5596(5) 0.5311(2) 0.0578(14) Uani 0.40 1 d PDU C 2
F74C F 0.4440(7) 0.4811(3) 0.5830(8) 0.055(4) Uiso 0.20 1 d PD C 3
F75C F 0.4753(7) 0.5774(9) 0.6640(5) 0.090(6) Uiso 0.20 1 d PD C 3
F76C F 0.4542(6) 0.6048(7) 0.5460(6) 0.039(3) Uiso 0.20 1 d PD C 3
C81 C 0.29732(16) 0.61155(19) 0.82992(19) 0.0203(7) Uani 1 1 d . . .
C82 C 0.33142(17) 0.53505(19) 0.8318(2) 0.0216(7) Uani 1 1 d . . .
H82 H 0.3251 0.5028 0.7870 0.026 Uiso 1 1 calc R . .
C83 C 0.37435(16) 0.50427(19) 0.89675(19) 0.0212(7) Uani 1 1 d . . .
C84 C 0.38504(18) 0.54840(19) 0.96300(19) 0.0231(7) Uani 1 1 d . . .
H84 H 0.4154 0.5283 1.0068 0.028 Uiso 1 1 calc R . .
C85 C 0.35015(18) 0.6233(2) 0.9642(2) 0.0238(7) Uani 1 1 d . D .
C86 C 0.30786(17) 0.65359(19) 0.8992(2) 0.0232(7) Uani 1 1 d . . .
H86 H 0.2850 0.7051 0.9017 0.028 Uiso 1 1 calc R . .
C87 C 0.41096(18) 0.4232(2) 0.8924(2) 0.0257(8) Uani 1 1 d . . .
F81 F 0.36531(11) 0.36128(12) 0.87435(14) 0.0405(6) Uani 1 1 d . . .
F82 F 0.45063(12) 0.42294(12) 0.83905(13) 0.0378(5) Uani 1 1 d . . .
F83 F 0.45301(13) 0.40213(14) 0.95649(13) 0.0446(6) Uani 1 1 d . . .
C88 C 0.35945(15) 0.67193(17) 1.03623(17) 0.0366(7) Uani 1 1 d DU . .
F84A F 0.3709(4) 0.6217(4) 1.0962(4) 0.0355(14) Uani 0.40 1 d PDU D 1
F85A F 0.3043(3) 0.7188(4) 1.0434(5) 0.0309(12) Uani 0.40 1 d PDU D 1
F86A F 0.4151(3) 0.7222(4) 1.0433(4) 0.0388(13) Uani 0.40 1 d PDU D 1
F84B F 0.3959(3) 0.6340(4) 1.0966(4) 0.0445(16) Uani 0.40 1 d PDU D 2
F85B F 0.2973(3) 0.6922(4) 1.0528(5) 0.0473(16) Uani 0.40 1 d PDU D 2
F86B F 0.3933(3) 0.7428(3) 1.0292(4) 0.0486(15) Uani 0.40 1 d PDU D 2
F84C F 0.4264(3) 0.6902(9) 1.0641(8) 0.064(5) Uiso 0.20 1 d PD D 3
F85C F 0.3363(7) 0.6265(8) 1.0884(7) 0.078(6) Uiso 0.20 1 d PD D 3
F86C F 0.3238(6) 0.7425(5) 1.0306(9) 0.059(5) Uiso 0.20 1 d PD D 3
C74 C 0.3063(2) 0.5765(2) 0.5345(2) 0.0303(8) Uani 1 1 d . . .
H74 H 0.3191 0.5615 0.4878 0.036 Uiso 1 1 calc R B .

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 0.01999(18) 0.02331(17) 0.02510(19) 0.00243(10) 0.00290(12) 0.00235(10)
N1 0.0385(19) 0.0499(19) 0.0247(18) 0.0076(15) 0.0057(14) 0.0056(15)
C1 0.0222(18) 0.0257(17) 0.0212(19) -0.0024(14) 0.0039(14) -0.0047(13)
C2 0.0224(18) 0.0241(15) 0.0211(19) 0.0010(14) 0.0020(14) -0.0030(13)
C3 0.0194(17) 0.0262(17) 0.025(2) 0.0014(15) 0.0020(14) 0.0011(14)
C4 0.0233(18) 0.0326(18) 0.023(2) -0.0025(16) 0.0054(15) 0.0020(15)
C5 0.0216(18) 0.0366(19) 0.023(2) 0.0044(16) 0.0021(14) -0.0061(15)
C6 0.0274(19) 0.0295(17) 0.029(2) 0.0070(15) 0.0078(15) 0.0004(14)
C7 0.0272(19) 0.0259(17) 0.028(2) -0.0013(15) 0.0117(15) -0.0030(14)
N11 0.0218(15) 0.0220(14) 0.0214(16) 0.0029(12) 0.0006(12) 0.0005(11)
N12 0.0238(15) 0.0222(14) 0.0262(17) 0.0016(12) 0.0040(12) -0.0004(11)
C13 0.032(2) 0.0208(16) 0.037(2) 0.0025(15) 0.0074(16) 0.0032(14)
C14 0.040(2) 0.0288(19) 0.037(2) 0.0039(17) 0.0019(18) 0.0113(16)
C15 0.030(2) 0.041(2) 0.021(2) 0.0040(16) 0.0000(15) 0.0088(16)
N21 0.0333(17) 0.0253(15) 0.0206(17) -0.0007(12) 0.0092(13) -0.0028(12)
N22 0.0271(17) 0.0255(14) 0.0284(18) 0.0028(13) 0.0094(13) 0.0025(12)
C23 0.041(2) 0.035(2) 0.035(2) 0.0034(18) 0.0190(18) 0.0079(17)
C24 0.069(3) 0.035(2) 0.040(3) -0.0112(19) 0.024(2) 0.005(2)
C25 0.054(3) 0.0283(18) 0.031(2) -0.0075(17) 0.0118(19) -0.0069(17)
N31 0.0275(17) 0.0375(16) 0.0222(17) 0.0000(13) -0.0001(13) -0.0085(13)
N32 0.041(2) 0.050(2) 0.0197(18) -0.0032(15) -0.0055(14) -0.0091(16)
C33 0.041(3) 0.063(3) 0.034(3) -0.009(2) -0.005(2) -0.014(2)
C34 0.037(3) 0.084(3) 0.048(3) -0.003(3) -0.002(2) -0.026(2)
C35 0.036(2) 0.054(2) 0.034(2) -0.0024(19) 0.0072(19) -0.0157(19)
C41 0.026(2) 0.034(2) 0.041(2) 0.0139(17) 0.0007(17) 0.0060(15)
C42 0.0230(19) 0.044(2) 0.034(2) 0.0149(18) 0.0012(16) 0.0088(16)
C43 0.024(2) 0.056(2) 0.049(3) 0.018(2) 0.0047(19) -0.0032(18)
C44 0.032(2) 0.046(2) 0.034(2) 0.0020(19) -0.0025(17) -0.0117(18)
C45 0.028(2) 0.038(2) 0.035(2) -0.0035(18) -0.0030(17) 0.0005(16)
C46 0.0273(19) 0.044(2) 0.025(2) -0.0088(17) 0.0024(15) -0.0049(16)
C47 0.045(3) 0.064(3) 0.029(2) 0.007(2) 0.0045(19) -0.011(2)
C48 0.030(2) 0.053(3) 0.042(3) 0.021(2) 0.0037(19) -0.0007(17)
B1 0.0191(19) 0.0207(17) 0.025(2) -0.0001(16) 0.0007(16) 0.0008(14)
C51 0.0190(17) 0.0225(16) 0.0225(18) -0.0014(14) 0.0029(13) 0.0006(13)
C52 0.0212(18) 0.0235(16) 0.0235(19) 0.0016(14) 0.0033(14) 0.0038(13)
C53 0.0242(18) 0.0233(16) 0.0240(19) -0.0021(14) 0.0062(14) -0.0007(13)
C54 0.035(2) 0.0193(16) 0.034(2) 0.0034(15) 0.0131(16) 0.0029(14)
C55 0.0242(19) 0.0294(18) 0.033(2) 0.0038(15) 0.0079(16) 0.0065(14)
C56 0.0235(18) 0.0277(18) 0.027(2) 0.0037(14) 0.0053(15) 0.0025(13)
C57 0.0308(14) 0.0268(12) 0.0360(15) -0.0009(12) 0.0068(12) -0.0044(11)
F51A 0.038(3) 0.033(3) 0.034(2) -0.005(2) -0.002(2) -0.004(2)
F52A 0.030(3) 0.0226(16) 0.033(3) -0.0087(19) 0.014(3) -0.0091(18)
F53A 0.016(2) 0.031(3) 0.039(3) 0.000(2) 0.001(2) 0.006(2)
F51B 0.043(3) 0.053(3) 0.0338(19) -0.005(2) -0.001(2) -0.017(3)
F52B 0.037(3) 0.0257(19) 0.050(3) 0.003(2) 0.001(3) -0.010(2)
F53B 0.023(2) 0.037(3) 0.059(3) -0.005(3) -0.002(3) 0.0008(19)
C58 0.035(2) 0.042(2) 0.063(3) 0.026(2) 0.008(2) 0.0106(18)
F54 0.054(2) 0.0287(15) 0.267(6) 0.012(2) -0.035(3) 0.0144(13)
F55 0.0280(13) 0.0546(15) 0.102(2) 0.0271(15) 0.0041(14) 0.0126(11)
F56 0.082(3) 0.179(4) 0.073(3) 0.071(3) 0.0125(19) 0.062(3)
C61 0.0179(17) 0.0207(15) 0.0224(19) 0.0032(13) -0.0012(13) 0.0012(12)
C62 0.0205(17) 0.0240(16) 0.0244(19) 0.0037(14) -0.0020(14) -0.0013(13)
C63 0.0217(18) 0.0250(16) 0.027(2) 0.0044(14) 0.0004(14) 0.0045(13)
C64 0.0164(17) 0.0320(18) 0.035(2) 0.0038(16) -0.0015(15) -0.0030(14)
C65 0.0229(18) 0.0284(18) 0.036(2) -0.0023(16) -0.0026(16) -0.0041(14)
C66 0.0230(18) 0.0254(16) 0.027(2) -0.0011(15) 0.0006(15) 0.0031(14)
C67 0.0250(19) 0.0349(19) 0.036(2) 0.0032(17) 0.0083(16) 0.0016(16)
F61 0.0418(15) 0.0844(19) 0.0335(15) -0.0168(13) 0.0060(11) 0.0035(13)
F62 0.0721(19) 0.0487(15) 0.0601(18) 0.0068(13) 0.0219(15) 0.0340(13)
F63 0.0572(17) 0.0630(16) 0.077(2) -0.0162(15) 0.0451(15) -0.0189(13)
C68 0.031(2) 0.049(2) 0.050(3) -0.016(2) 0.007(2) -0.0123(18)
F64 0.0309(13) 0.0706(17) 0.070(2) -0.0257(15) -0.0104(12) -0.0123(12)
F65 0.0576(17) 0.0332(13) 0.092(2) -0.0122(13) 0.0072(15) -0.0177(11)
F66 0.0642(19) 0.093(2) 0.067(2) -0.0470(17) 0.0257(16) -0.0439(16)
C71 0.0239(17) 0.0154(14) 0.0242(19) 0.0013(13) 0.0009(14) -0.0010(12)
C72 0.0223(18) 0.0275(17) 0.028(2) 0.0050(15) -0.0029(15) 0.0038(14)
C73 0.032(2) 0.0266(17) 0.024(2) 0.0026(15) -0.0017(15) 0.0043(15)
C75 0.0260(19) 0.0296(18) 0.026(2) 0.0065(15) 0.0035(15) 0.0047(14)
C76 0.0223(17) 0.0236(16) 0.025(2) 0.0034(14) 0.0005(14) 0.0006(13)
C77 0.0479(16) 0.0501(16) 0.0257(16) -0.0045(13) -0.0048(13) 0.0131(15)
F71A 0.059(3) 0.053(2) 0.029(3) 0.007(2) -0.013(2) 0.013(3)
F72A 0.040(2) 0.057(4) 0.036(3) -0.008(3) -0.012(2) 0.011(2)
F73A 0.059(3) 0.055(2) 0.027(3) -0.012(2) -0.007(2) 0.012(3)
F71B 0.072(3) 0.090(4) 0.021(3) 0.001(3) -0.001(2) 0.009(3)
F72B 0.040(2) 0.032(3) 0.027(3) 0.001(3) -0.018(2) 0.015(2)
F73B 0.064(4) 0.051(2) 0.031(3) -0.023(2) -0.022(3) 0.023(2)
C78 0.0331(15) 0.0521(16) 0.0411(17) -0.0012(13) 0.0108(14) 0.0103(12)
F74A 0.034(3) 0.041(3) 0.036(2) -0.009(2) 0.012(2) 0.028(2)
F75A 0.034(3) 0.062(3) 0.066(4) 0.002(2) 0.024(3) 0.002(2)
F76A 0.037(3) 0.061(3) 0.037(2) 0.001(2) 0.018(2) 0.018(3)
F74B 0.033(3) 0.036(2) 0.055(3) -0.018(2) 0.009(3) 0.022(2)
F75B 0.020(2) 0.045(2) 0.040(3) 0.008(2) 0.023(2) -0.0028(18)
F76B 0.046(3) 0.085(4) 0.045(2) -0.011(2) 0.018(2) 0.015(3)
C81 0.0138(16) 0.0236(16) 0.0231(19) 0.0024(14) 0.0021(13) -0.0018(12)
C82 0.0213(17) 0.0213(15) 0.0217(19) -0.0025(13) 0.0023(14) -0.0037(13)
C83 0.0187(16) 0.0236(16) 0.0205(18) 0.0020(14) 0.0019(13) -0.0014(13)
C84 0.0244(18) 0.0241(16) 0.0198(18) 0.0023(14) 0.0008(14) -0.0003(13)
C85 0.0235(18) 0.0256(16) 0.0217(19) -0.0001(14) 0.0029(14) -0.0017(13)
C86 0.0202(17) 0.0206(15) 0.029(2) 0.0005(14) 0.0050(14) 0.0003(13)
C87 0.0267(19) 0.0249(16) 0.0238(19) 0.0003(14) -0.0003(15) 0.0013(14)
F81 0.0388(13) 0.0205(10) 0.0603(16) -0.0009(10) 0.0042(11) -0.0053(9)
F82 0.0445(13) 0.0287(10) 0.0437(14) -0.0021(10) 0.0175(11) 0.0075(9)
F83 0.0541(15) 0.0401(12) 0.0330(14) -0.0004(10) -0.0095(11) 0.0226(11)
C88 0.0502(17) 0.0317(14) 0.0249(15) -0.0038(12) -0.0008(13) 0.0078(11)
F84A 0.049(4) 0.038(3) 0.014(2) -0.0052(18) -0.008(3) 0.010(2)
F85A 0.057(2) 0.014(3) 0.023(3) -0.001(2) 0.014(2) 0.006(2)
F86A 0.047(2) 0.028(3) 0.032(3) -0.008(2) -0.016(3) 0.005(2)
F84B 0.059(3) 0.047(3) 0.021(3) -0.008(2) -0.012(3) 0.013(3)
F85B 0.056(2) 0.051(4) 0.033(3) -0.014(3) 0.004(2) 0.018(2)
F86B 0.069(3) 0.032(2) 0.037(3) -0.014(2) -0.010(3) -0.005(2)
C74 0.035(2) 0.0320(19) 0.024(2) 0.0008(16) 0.0037(16) 0.0040(16)

_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 N22 2.102(3) . ?
Rh1 N12 2.104(3) . ?
Rh1 C46 2.129(4) . ?
Rh1 C45 2.134(4) . ?
Rh1 C41 2.140(3) . ?
Rh1 C42 2.153(4) . ?
N1 C5 1.367(5) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
C1 N31 1.447(4) . ?
C1 N21 1.477(4) . ?
C1 N11 1.480(4) . ?
C1 C2 1.506(5) . ?
C2 C7 1.394(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.367(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(5) . ?
C6 C7 1.376(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N11 N12 1.356(4) . ?
N11 C15 1.360(4) . ?
N12 C13 1.332(4) . ?
C13 C14 1.376(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.359(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N21 C25 1.354(5) . ?
N21 N22 1.360(4) . ?
N22 C23 1.327(5) . ?
C23 C24 1.378(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N31 C35 1.352(5) . ?
N31 N32 1.375(4) . ?
N32 C33 1.311(5) . ?
C33 C34 1.396(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.351(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.391(5) . ?
C41 C48 1.484(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.516(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.521(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.511(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.379(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.514(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.533(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
B1 C81 1.631(5) . ?
B1 C51 1.642(5) . ?
B1 C61 1.644(5) . ?
B1 C71 1.646(5) . ?
C51 C56 1.395(5) . ?
C51 C52 1.397(5) . ?
C52 C53 1.390(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.370(5) . ?
C53 C57 1.509(4) . ?
C54 C55 1.391(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(5) . ?
C55 C58 1.490(5) . ?
C56 H56 0.9500 . ?
C57 F53B 1.311(4) . ?
C57 F51C 1.332(4) . ?
C57 F52A 1.333(4) . ?
C57 F52B 1.333(4) . ?
C57 F51B 1.334(4) . ?
C57 F51A 1.336(4) . ?
C57 F52C 1.336(4) . ?
C57 F53C 1.340(4) . ?
C57 F53A 1.343(4) . ?
C58 F55 1.302(5) . ?
C58 F54 1.306(5) . ?
C58 F56 1.342(6) . ?
C61 C62 1.393(5) . ?
C61 C66 1.403(5) . ?
C62 C63 1.396(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(5) . ?
C63 C67 1.491(5) . ?
C64 C65 1.386(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(5) . ?
C65 C68 1.504(5) . ?
C66 H66 0.9500 . ?
C67 F62 1.327(4) . ?
C67 F63 1.331(4) . ?
C67 F61 1.334(5) . ?
C68 F64 1.327(5) . ?
C68 F66 1.328(5) . ?
C68 F65 1.346(5) . ?
C71 C76 1.401(5) . ?
C71 C72 1.408(5) . ?
C72 C73 1.380(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.380(5) . ?
C73 C77 1.509(5) . ?
C75 C76 1.383(5) . ?
C75 C74 1.394(5) . ?
C75 C78 1.503(5) . ?
C76 H76 0.9500 . ?
C77 F73A 1.316(4) . ?
C77 F72C 1.319(4) . ?
C77 F71B 1.326(4) . ?
C77 F72A 1.329(4) . ?
C77 F73B 1.338(4) . ?
C77 F72B 1.340(4) . ?
C77 F71C 1.341(4) . ?
C77 F73C 1.349(4) . ?
C77 F71A 1.366(4) . ?
C78 F75A 1.298(4) . ?
C78 F74B 1.320(4) . ?
C78 F76B 1.326(4) . ?
C78 F74C 1.326(4) . ?
C78 F75C 1.332(4) . ?
C78 F76A 1.352(4) . ?
C78 F76C 1.356(4) . ?
C78 F74A 1.360(4) . ?
C78 F75B 1.366(4) . ?
C81 C82 1.401(4) . ?
C81 C86 1.402(5) . ?
C82 C83 1.396(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.373(5) . ?
C83 C87 1.500(5) . ?
C84 C85 1.391(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.387(5) . ?
C85 C88 1.500(5) . ?
C86 H86 0.9500 . ?
C87 F83 1.328(4) . ?
C87 F82 1.334(4) . ?
C87 F81 1.336(4) . ?
C88 F86C 1.329(4) . ?
C88 F85B 1.331(4) . ?
C88 F84C 1.332(4) . ?
C88 F84B 1.332(4) . ?
C88 F85C 1.334(4) . ?
C88 F85A 1.334(4) . ?
C88 F84A 1.337(4) . ?
C88 F86A 1.337(4) . ?
C88 F86B 1.340(4) . ?
C74 H74 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
N22 Rh1 N12 84.89(11) . . ?
N22 Rh1 C46 156.26(13) . . ?
N12 Rh1 C46 96.55(13) . . ?
N22 Rh1 C45 165.96(14) . . ?
N12 Rh1 C45 92.67(13) . . ?
C46 Rh1 C45 37.74(15) . . ?
N22 Rh1 C41 89.58(14) . . ?
N12 Rh1 C41 162.04(13) . . ?
C46 Rh1 C41 81.81(16) . . ?
C45 Rh1 C41 96.65(16) . . ?
N22 Rh1 C42 96.22(14) . . ?
N12 Rh1 C42 159.89(13) . . ?
C46 Rh1 C42 90.45(15) . . ?
C45 Rh1 C42 81.38(15) . . ?
C41 Rh1 C42 37.80(14) . . ?
C5 N1 H1A 120.0 . . ?
C5 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
N31 C1 N21 107.3(3) . . ?
N31 C1 N11 107.5(3) . . ?
N21 C1 N11 108.2(2) . . ?
N31 C1 C2 111.5(3) . . ?
N21 C1 C2 111.7(3) . . ?
N11 C1 C2 110.4(3) . . ?
C7 C2 C3 118.6(3) . . ?
C7 C2 C1 121.2(3) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C4 120.3(3) . . ?
N1 C5 C6 121.8(3) . . ?
C4 C5 C6 117.9(3) . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
N12 N11 C15 111.1(3) . . ?
N12 N11 C1 118.6(2) . . ?
C15 N11 C1 129.7(3) . . ?
C13 N12 N11 104.8(3) . . ?
C13 N12 Rh1 133.9(2) . . ?
N11 N12 Rh1 121.1(2) . . ?
N12 C13 C14 111.4(3) . . ?
N12 C13 H13 124.3 . . ?
C14 C13 H13 124.3 . . ?
C15 C14 C13 106.1(3) . . ?
C15 C14 H14 126.9 . . ?
C13 C14 H14 126.9 . . ?
C14 C15 N11 106.6(3) . . ?
C14 C15 H15 126.7 . . ?
N11 C15 H15 126.7 . . ?
C25 N21 N22 110.9(3) . . ?
C25 N21 C1 129.0(3) . . ?
N22 N21 C1 119.0(3) . . ?
C23 N22 N21 105.5(3) . . ?
C23 N22 Rh1 133.1(3) . . ?
N21 N22 Rh1 121.1(2) . . ?
N22 C23 C24 110.8(4) . . ?
N22 C23 H23 124.6 . . ?
C24 C23 H23 124.6 . . ?
C25 C24 C23 106.4(4) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
N21 C25 C24 106.3(4) . . ?
N21 C25 H25 126.8 . . ?
C24 C25 H25 126.8 . . ?
C35 N31 N32 111.7(3) . . ?
C35 N31 C1 128.3(3) . . ?
N32 N31 C1 119.8(3) . . ?
C33 N32 N31 103.9(3) . . ?
N32 C33 C34 112.1(4) . . ?
N32 C33 H33 124.0 . . ?
C34 C33 H33 124.0 . . ?
C35 C34 C33 105.7(4) . . ?
C35 C34 H34 127.1 . . ?
C33 C34 H34 127.1 . . ?
C34 C35 N31 106.6(4) . . ?
C34 C35 H35 126.7 . . ?
N31 C35 H35 126.7 . . ?
C42 C41 C48 125.2(4) . . ?
C42 C41 Rh1 71.6(2) . . ?
C48 C41 Rh1 111.1(3) . . ?
C42 C41 H41 117.4 . . ?
C48 C41 H41 117.4 . . ?
Rh1 C41 H41 87.2 . . ?
C41 C42 C43 121.6(4) . . ?
C41 C42 Rh1 70.6(2) . . ?
C43 C42 Rh1 112.6(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
Rh1 C42 H42 87.0 . . ?
C42 C43 C44 113.9(3) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 C43 112.6(3) . . ?
C45 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C44 125.2(4) . . ?
C46 C45 Rh1 70.9(2) . . ?
C44 C45 Rh1 111.8(3) . . ?
C46 C45 H45 117.4 . . ?
C44 C45 H45 117.4 . . ?
Rh1 C45 H45 87.3 . . ?
C45 C46 C47 124.2(4) . . ?
C45 C46 Rh1 71.3(2) . . ?
C47 C46 Rh1 112.9(3) . . ?
C45 C46 H46 117.9 . . ?
C47 C46 H46 117.9 . . ?
Rh1 C46 H46 85.7 . . ?
C46 C47 C48 113.5(4) . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C41 C48 C47 114.0(3) . . ?
C41 C48 H48A 108.7 . . ?
C47 C48 H48A 108.7 . . ?
C41 C48 H48B 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C81 B1 C51 110.9(3) . . ?
C81 B1 C61 104.8(3) . . ?
C51 B1 C61 110.9(3) . . ?
C81 B1 C71 113.2(3) . . ?
C51 B1 C71 103.2(3) . . ?
C61 B1 C71 114.1(3) . . ?
C56 C51 C52 115.9(3) . . ?
C56 C51 B1 122.4(3) . . ?
C52 C51 B1 121.5(3) . . ?
C53 C52 C51 122.0(3) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 C57 120.4(3) . . ?
C52 C53 C57 118.4(3) . . ?
C53 C54 C55 118.1(3) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 C58 119.4(3) . . ?
C54 C55 C58 120.0(3) . . ?
C55 C56 C51 122.2(3) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
F53B C57 F51C 132.7(7) . . ?
F53B C57 F52A 123.2(5) . . ?
F51C C57 F52A 30.8(5) . . ?
F53B C57 F52B 108.4(4) . . ?
F51C C57 F52B 54.6(6) . . ?
F52A C57 F52B 23.8(3) . . ?
F53B C57 F51B 108.6(3) . . ?
F51C C57 F51B 53.2(6) . . ?
F52A C57 F51B 83.3(4) . . ?
F52B C57 F51B 106.3(3) . . ?
F53B C57 F51A 80.3(3) . . ?
F51C C57 F51A 79.9(5) . . ?
F52A C57 F51A 106.9(3) . . ?
F52B C57 F51A 126.0(4) . . ?
F51B C57 F51A 29.9(3) . . ?
F53B C57 F52C 57.4(6) . . ?
F51C C57 F52C 106.6(4) . . ?
F52A C57 F52C 78.3(6) . . ?
F52B C57 F52C 56.1(6) . . ?
F51B C57 F52C 141.0(8) . . ?
F51A C57 F52C 128.4(7) . . ?
F53B C57 F53C 51.3(5) . . ?
F51C C57 F53C 106.1(4) . . ?
F52A C57 F53C 126.5(6) . . ?
F52B C57 F53C 135.2(7) . . ?
F51B C57 F53C 59.9(5) . . ?
F51A C57 F53C 30.0(5) . . ?
F52C C57 F53C 105.8(4) . . ?
F53B C57 F53A 27.4(3) . . ?
F51C C57 F53A 128.8(7) . . ?
F52A C57 F53A 105.9(3) . . ?
F52B C57 F53A 85.8(4) . . ?
F51B C57 F53A 131.6(4) . . ?
F51A C57 F53A 106.1(3) . . ?
F52C C57 F53A 30.9(5) . . ?
F53C C57 F53A 78.3(5) . . ?
F53B C57 C53 113.7(4) . . ?
F51C C57 C53 113.6(6) . . ?
F52A C57 C53 114.0(4) . . ?
F52B C57 C53 111.0(4) . . ?
F51B C57 C53 108.5(4) . . ?
F51A C57 C53 113.2(3) . . ?
F52C C57 C53 110.3(7) . . ?
F53C C57 C53 113.8(6) . . ?
F53A C57 C53 110.1(4) . . ?
F55 C58 F54 106.7(4) . . ?
F55 C58 F56 103.9(4) . . ?
F54 C58 F56 105.5(4) . . ?
F55 C58 C55 115.1(3) . . ?
F54 C58 C55 113.4(4) . . ?
F56 C58 C55 111.4(4) . . ?
C62 C61 C66 115.5(3) . . ?
C62 C61 B1 119.7(3) . . ?
C66 C61 B1 124.5(3) . . ?
C61 C62 C63 122.5(3) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C64 C63 C62 120.6(3) . . ?
C64 C63 C67 120.2(3) . . ?
C62 C63 C67 119.2(3) . . ?
C63 C64 C65 118.3(3) . . ?
C63 C64 H64 120.8 . . ?
C65 C64 H64 120.8 . . ?
C66 C65 C64 120.8(3) . . ?
C66 C65 C68 120.6(4) . . ?
C64 C65 C68 118.6(3) . . ?
C65 C66 C61 122.4(3) . . ?
C65 C66 H66 118.8 . . ?
C61 C66 H66 118.8 . . ?
F62 C67 F63 106.2(3) . . ?
F62 C67 F61 105.1(3) . . ?
F63 C67 F61 106.1(3) . . ?
F62 C67 C63 112.9(3) . . ?
F63 C67 C63 113.3(3) . . ?
F61 C67 C63 112.6(3) . . ?
F64 C68 F66 107.4(4) . . ?
F64 C68 F65 106.2(3) . . ?
F66 C68 F65 105.9(4) . . ?
F64 C68 C65 112.5(3) . . ?
F66 C68 C65 112.7(3) . . ?
F65 C68 C65 111.7(4) . . ?
C76 C71 C72 115.1(3) . . ?
C76 C71 B1 122.7(3) . . ?
C72 C71 B1 121.9(3) . . ?
C73 C72 C71 122.5(3) . . ?
C73 C72 H72 118.7 . . ?
C71 C72 H72 118.7 . . ?
C72 C73 C74 121.3(3) . . ?
C72 C73 C77 120.1(3) . . ?
C74 C73 C77 118.6(3) . . ?
C76 C75 C74 121.2(3) . . ?
C76 C75 C78 118.8(3) . . ?
C74 C75 C78 120.0(3) . . ?
C75 C76 C71 122.3(3) . . ?
C75 C76 H76 118.8 . . ?
C71 C76 H76 118.8 . . ?
F73A C77 F72C 125.2(7) . . ?
F73A C77 F71B 75.2(4) . . ?
F72C C77 F71B 73.0(5) . . ?
F73A C77 F72A 108.9(4) . . ?
F72C C77 F72A 58.2(6) . . ?
F71B C77 F72A 122.8(5) . . ?
F73A C77 F73B 33.6(3) . . ?
F72C C77 F73B 128.1(7) . . ?
F71B C77 F73B 107.5(3) . . ?
F72A C77 F73B 83.8(4) . . ?
F73A C77 F72B 124.1(5) . . ?
F72C C77 F72B 35.8(5) . . ?
F71B C77 F72B 106.5(3) . . ?
F72A C77 F72B 23.4(3) . . ?
F73B C77 F72B 105.4(3) . . ?
F73A C77 F71C 37.0(4) . . ?
F72C C77 F71C 107.3(4) . . ?
F71B C77 F71C 39.9(4) . . ?
F72A C77 F71C 131.2(6) . . ?
F73B C77 F71C 70.6(4) . . ?
F72B C77 F71C 131.0(6) . . ?
F73A C77 F73C 68.4(5) . . ?
F72C C77 F73C 106.8(4) . . ?
F71B C77 F73C 134.4(6) . . ?
F72A C77 F73C 51.1(6) . . ?
F73B C77 F73C 35.9(5) . . ?
F72B C77 F73C 74.4(5) . . ?
F71C C77 F73C 104.5(4) . . ?
F73A C77 F71A 105.2(3) . . ?
F72C C77 F71A 46.7(6) . . ?
F71B C77 F71A 31.3(3) . . ?
F72A C77 F71A 104.2(3) . . ?
F73B C77 F71A 134.5(4) . . ?
F72B C77 F71A 82.5(4) . . ?
F71C C77 F71A 71.1(5) . . ?
F73C C77 F71A 144.5(7) . . ?
F73A C77 C73 115.8(4) . . ?
F72C C77 C73 117.7(7) . . ?
F71B C77 C73 114.2(4) . . ?
F72A C77 C73 113.9(4) . . ?
F73B C77 C73 109.2(4) . . ?
F72B C77 C73 113.6(4) . . ?
F71C C77 C73 113.5(5) . . ?
F73C C77 C73 106.1(6) . . ?
F71A C77 C73 107.8(4) . . ?
F75A C78 F74B 118.8(5) . . ?
F75A C78 F76B 77.2(4) . . ?
F74B C78 F76B 109.3(3) . . ?
F75A C78 F74C 126.2(7) . . ?
F74B C78 F74C 40.0(5) . . ?
F76B C78 F74C 73.4(5) . . ?
F75A C78 F75C 58.9(6) . . ?
F74B C78 F75C 72.4(6) . . ?
F76B C78 F75C 126.2(7) . . ?
F74C C78 F75C 107.6(4) . . ?
F75A C78 F76A 109.3(3) . . ?
F74B C78 F76A 78.7(3) . . ?
F76B C78 F76A 36.6(3) . . ?
F74C C78 F76A 39.1(5) . . ?
F75C C78 F76A 133.7(7) . . ?
F75A C78 F76C 47.3(5) . . ?
F74B C78 F76C 133.1(6) . . ?
F76B C78 F76C 33.9(4) . . ?
F74C C78 F76C 105.2(4) . . ?
F75C C78 F76C 105.1(4) . . ?
F76A C78 F76C 70.4(5) . . ?
F75A C78 F74A 107.1(4) . . ?
F74B C78 F74A 24.4(3) . . ?
F76B C78 F74A 130.2(4) . . ?
F74C C78 F74A 64.4(6) . . ?
F75C C78 F74A 51.7(6) . . ?
F76A C78 F74A 102.8(3) . . ?
F76C C78 F74A 142.1(6) . . ?
F75A C78 F75B 28.0(3) . . ?
F74B C78 F75B 104.7(3) . . ?
F76B C78 F75B 104.8(3) . . ?
F74C C78 F75B 131.8(7) . . ?
F75C C78 F75B 34.2(6) . . ?
F76A C78 F75B 133.4(4) . . ?
F76C C78 F75B 75.1(5) . . ?
F74A C78 F75B 85.8(4) . . ?
F75A C78 C75 117.4(4) . . ?
F74B C78 C75 114.5(4) . . ?
F76B C78 C75 113.5(4) . . ?
F74C C78 C75 115.4(6) . . ?
F75C C78 C75 113.5(7) . . ?
F76A C78 C75 111.2(4) . . ?
F76C C78 C75 109.2(5) . . ?
F74A C78 C75 107.9(4) . . ?
F75B C78 C75 109.2(3) . . ?
C82 C81 C86 114.7(3) . . ?
C82 C81 B1 123.6(3) . . ?
C86 C81 B1 121.6(3) . . ?
C83 C82 C81 122.7(3) . . ?
C83 C82 H82 118.6 . . ?
C81 C82 H82 118.6 . . ?
C84 C83 C82 120.9(3) . . ?
C84 C83 C87 120.3(3) . . ?
C82 C83 C87 118.8(3) . . ?
C83 C84 C85 118.1(3) . . ?
C83 C84 H84 120.9 . . ?
C85 C84 H84 120.9 . . ?
C86 C85 C84 120.5(3) . . ?
C86 C85 C88 120.1(3) . . ?
C84 C85 C88 119.3(3) . . ?
C85 C86 C81 123.0(3) . . ?
C85 C86 H86 118.5 . . ?
C81 C86 H86 118.5 . . ?
F83 C87 F82 106.5(3) . . ?
F83 C87 F81 106.8(3) . . ?
F82 C87 F81 105.3(3) . . ?
F83 C87 C83 113.5(3) . . ?
F82 C87 C83 112.3(3) . . ?
F81 C87 C83 111.9(3) . . ?
F86C C88 F85B 47.8(6) . . ?
F86C C88 F84C 107.0(4) . . ?
F85B C88 F84C 135.7(8) . . ?
F86C C88 F84B 130.4(8) . . ?
F85B C88 F84B 107.1(4) . . ?
F84C C88 F84B 57.6(6) . . ?
F86C C88 F85C 106.9(4) . . ?
F85B C88 F85C 62.9(6) . . ?
F84C C88 F85C 106.6(4) . . ?
F84B C88 F85C 50.6(6) . . ?
F86C C88 F85A 26.5(5) . . ?
F85B C88 F85A 21.2(4) . . ?
F84C C88 F85A 125.1(7) . . ?
F84B C88 F85A 119.7(6) . . ?
F85C C88 F85A 82.4(6) . . ?
F86C C88 F84A 126.2(7) . . ?
F85B C88 F84A 89.5(5) . . ?
F84C C88 F84A 80.0(6) . . ?
F84B C88 F84A 22.5(4) . . ?
F85C C88 F84A 28.7(6) . . ?
F85A C88 F84A 106.5(4) . . ?
F86C C88 F86A 83.1(6) . . ?
F85B C88 F86A 124.9(5) . . ?
F84C C88 F86A 28.3(5) . . ?
F84B C88 F86A 84.8(4) . . ?
F85C C88 F86A 129.6(7) . . ?
F85A C88 F86A 106.7(3) . . ?
F84A C88 F86A 106.5(3) . . ?
F86C C88 F86B 60.8(6) . . ?
F85B C88 F86B 106.7(3) . . ?
F84C C88 F86B 52.2(6) . . ?
F84B C88 F86B 106.2(4) . . ?
F85C C88 F86B 140.6(8) . . ?
F85A C88 F86B 86.2(4) . . ?
F84A C88 F86B 125.9(5) . . ?
F86A C88 F86B 24.2(3) . . ?
F86C C88 C85 114.1(7) . . ?
F85B C88 C85 110.7(5) . . ?
F84C C88 C85 113.3(7) . . ?
F84B C88 C85 115.1(5) . . ?
F85C C88 C85 108.5(8) . . ?
F85A C88 C85 114.3(4) . . ?
F84A C88 C85 110.8(4) . . ?
F86A C88 C85 111.6(4) . . ?
F86B C88 C85 110.6(4) . . ?
C73 C74 C75 117.5(4) . . ?
C73 C74 H74 121.3 . . ?
C75 C74 H74 121.3 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.077

# Attachment '3.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 782084'
#TrackingRef '3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H47 B N7 Rh'
_chemical_formula_weight         835.65

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   14.7482(17)
_cell_length_b                   21.214(3)
_cell_length_c                   25.120(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7859.2(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    368
_cell_measurement_theta_min      2.868
_cell_measurement_theta_max      13.834

_exptl_crystal_description       'thin plates'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3472
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9549
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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 kappa APEXII CCD Area Detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31399
_diffrn_reflns_av_R_equivalents  0.3321
_diffrn_reflns_av_sigmaI/netI    0.4435
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6893
_reflns_number_gt                1982
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_cell_refinement       
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_reduction        
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The crystals were very small (0.10 X 0.05 X 0.03 mm), therefore diffracted
also weakly (as seen from the ratio Observed / Unique reflections 0.29 %)
resulting in overall high value of Rint (0.33). This also affected the
anisotropic thermal parameter refinement, with some of the atoms going
non-positive definite or showing unreasonable ellipsoids. For this reason,
the DELU (178 parameters) and SIMU (372 parameters) commands were used to
restrain the displacment parameters of the whole molecule.
;

_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^)+(0.1000P)^2^+0.5632P] 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         6893
_refine_ls_number_parameters     514
_refine_ls_number_restraints     550
_refine_ls_R_factor_all          0.3212
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2637
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_restrained_S_all      0.868
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8939(8) 0.1578(8) 0.3467(6) 0.039(2) Uani 1 1 d U . .
C1 C 0.6506(8) -0.0404(6) 0.5774(5) 0.0373(19) Uani 1 1 d U . .
C13 C 0.7224(9) -0.1238(7) 0.6371(6) 0.062(4) Uani 1 1 d U . .
H13 H 0.6803 -0.1571 0.6319 0.075 Uiso 1 1 calc R . .
C14 C 0.7911(9) -0.1246(7) 0.6719(6) 0.061(4) Uani 1 1 d U . .
H14 H 0.8086 -0.1580 0.6948 0.073 Uiso 1 1 calc R . .
C15 C 0.8304(8) -0.0667(7) 0.6670(5) 0.051(3) Uani 1 1 d U . .
H15 H 0.8817 -0.0536 0.6871 0.061 Uiso 1 1 calc R . .
C23 C 0.7767(8) 0.0413(6) 0.4799(5) 0.041(3) Uani 1 1 d U . .
H23 H 0.8182 0.0727 0.4685 0.050 Uiso 1 1 calc R . .
C24 C 0.7279(8) 0.0021(7) 0.4464(5) 0.047(3) Uani 1 1 d U . .
H24 H 0.7322 0.0007 0.4087 0.057 Uiso 1 1 calc R . .
C25 C 0.6733(7) -0.0337(6) 0.4770(5) 0.043(3) Uani 1 1 d U . .
H25 H 0.6291 -0.0631 0.4652 0.052 Uiso 1 1 calc R . .
C33 C 0.5465(9) -0.1792(7) 0.5300(6) 0.060(3) Uani 1 1 d U . .
H33 H 0.5486 -0.2188 0.5124 0.073 Uiso 1 1 calc R . .
C34 C 0.4622(9) -0.1501(7) 0.5502(6) 0.063(4) Uani 1 1 d U . .
H34 H 0.4022 -0.1664 0.5490 0.076 Uiso 1 1 calc R . .
C35 C 0.4930(8) -0.0907(7) 0.5723(5) 0.047(3) Uani 1 1 d U . .
H35 H 0.4577 -0.0591 0.5893 0.057 Uiso 1 1 calc R . .
C41 C 0.6064(7) 0.0110(6) 0.6076(5) 0.038(2) Uani 1 1 d U . .
C42 C 0.5617(7) 0.0601(7) 0.5809(5) 0.043(3) Uani 1 1 d U . .
H42 H 0.5668 0.0644 0.5434 0.052 Uiso 1 1 calc R . .
C43 C 0.5115(8) 0.1011(7) 0.6092(6) 0.048(3) Uani 1 1 d U . .
H43 H 0.4804 0.1340 0.5912 0.057 Uiso 1 1 calc R . .
C44 C 0.5045(9) 0.0964(8) 0.6626(7) 0.057(3) Uani 1 1 d U . .
C45 C 0.5446(8) 0.0495(8) 0.6888(6) 0.062(4) Uani 1 1 d U . .
H45 H 0.5381 0.0459 0.7263 0.075 Uiso 1 1 calc R . .
C46 C 0.5940(7) 0.0080(7) 0.6619(5) 0.052(3) Uani 1 1 d U . .
H46 H 0.6221 -0.0254 0.6810 0.062 Uiso 1 1 calc R . .
C51 C 0.9531(7) 0.1784(6) 0.2932(5) 0.038(3) Uani 1 1 d U . .
C52 C 1.0241(8) 0.2213(7) 0.2952(6) 0.054(3) Uani 1 1 d U . .
H52 H 1.0413 0.2381 0.3288 0.065 Uiso 1 1 calc R . .
C53 C 1.0695(8) 0.2401(7) 0.2514(6) 0.055(3) Uani 1 1 d U . .
H53 H 1.1177 0.2694 0.2557 0.066 Uiso 1 1 calc R . .
C54 C 1.0496(8) 0.2194(6) 0.2013(6) 0.050(3) Uani 1 1 d U . .
H54 H 1.0821 0.2329 0.1707 0.060 Uiso 1 1 calc R . .
C55 C 0.9807(9) 0.1786(7) 0.1987(6) 0.065(4) Uani 1 1 d U . .
H55 H 0.9639 0.1623 0.1649 0.078 Uiso 1 1 calc R . .
C56 C 0.9339(9) 0.1595(7) 0.2419(6) 0.061(4) Uani 1 1 d U . .
H56 H 0.8847 0.1312 0.2367 0.073 Uiso 1 1 calc R . .
C61 C 0.8336(7) 0.2200(6) 0.3648(5) 0.038(3) Uani 1 1 d U . .
C62 C 0.7939(7) 0.2602(6) 0.3280(6) 0.046(3) Uani 1 1 d U . .
H62 H 0.8024 0.2514 0.2912 0.056 Uiso 1 1 calc R . .
C63 C 0.7422(8) 0.3128(7) 0.3417(6) 0.060(3) Uani 1 1 d U . .
H63 H 0.7182 0.3397 0.3150 0.072 Uiso 1 1 calc R . .
C64 C 0.7270(8) 0.3248(7) 0.3937(7) 0.064(4) Uani 1 1 d U . .
H64 H 0.6915 0.3604 0.4035 0.077 Uiso 1 1 calc R . .
C65 C 0.7619(9) 0.2868(8) 0.4326(7) 0.070(4) Uani 1 1 d U . .
H65 H 0.7510 0.2961 0.4691 0.084 Uiso 1 1 calc R . .
C66 C 0.8134(8) 0.2344(7) 0.4187(5) 0.057(3) Uani 1 1 d U . .
H66 H 0.8355 0.2075 0.4460 0.069 Uiso 1 1 calc R . .
C71 C 0.9623(6) 0.1386(6) 0.3944(5) 0.037(3) Uani 1 1 d U . .
C72 C 1.0148(8) 0.1829(7) 0.4208(5) 0.051(3) Uani 1 1 d U . .
H72 H 1.0064 0.2259 0.4116 0.062 Uiso 1 1 calc R . .
C73 C 1.0793(9) 0.1690(8) 0.4602(6) 0.067(4) Uani 1 1 d U . .
H73 H 1.1141 0.2015 0.4763 0.081 Uiso 1 1 calc R . .
C74 C 1.0909(9) 0.1068(8) 0.4748(6) 0.062(4) Uani 1 1 d U . .
H74 H 1.1359 0.0958 0.5002 0.074 Uiso 1 1 calc R . .
C75 C 1.0374(8) 0.0609(8) 0.4526(5) 0.053(3) Uani 1 1 d U . .
H75 H 1.0425 0.0185 0.4644 0.064 Uiso 1 1 calc R . .
C76 C 0.9759(7) 0.0765(7) 0.4130(5) 0.050(3) Uani 1 1 d U . .
H76 H 0.9410 0.0436 0.3975 0.060 Uiso 1 1 calc R . .
C81 C 0.8233(7) 0.1002(6) 0.3303(4) 0.034(2) Uani 1 1 d U . .
C82 C 0.8558(8) 0.0422(6) 0.3120(5) 0.043(3) Uani 1 1 d U . .
H82 H 0.9194 0.0367 0.3086 0.051 Uiso 1 1 calc R . .
C83 C 0.7982(8) -0.0085(7) 0.2985(5) 0.054(3) Uani 1 1 d U . .
H83 H 0.8233 -0.0480 0.2885 0.065 Uiso 1 1 calc R . .
C84 C 0.7051(9) -0.0004(7) 0.2999(5) 0.056(3) Uani 1 1 d U . .
H84 H 0.6650 -0.0337 0.2907 0.067 Uiso 1 1 calc R . .
C85 C 0.6730(8) 0.0572(7) 0.3148(5) 0.048(3) Uani 1 1 d U . .
H85 H 0.6094 0.0640 0.3146 0.058 Uiso 1 1 calc R . .
C86 C 0.7301(7) 0.1070(6) 0.3306(5) 0.039(3) Uani 1 1 d U . .
H86 H 0.7042 0.1459 0.3417 0.046 Uiso 1 1 calc R . .
C41A C 0.8249(10) 0.1007(8) 0.6777(5) 0.064(3) Uani 1 1 d U . .
H41A H 0.7821 0.0695 0.6880 0.077 Uiso 1 1 calc R . .
C42A C 0.9090(9) 0.0812(7) 0.6628(5) 0.061(3) Uani 1 1 d U . .
H42A H 0.9209 0.0374 0.6664 0.074 Uiso 1 1 calc R . .
C43A C 0.9849(8) 0.1204(7) 0.6413(6) 0.069(4) Uani 1 1 d U . .
H43A H 1.0315 0.0922 0.6259 0.083 Uiso 1 1 calc R . .
H43B H 1.0132 0.1440 0.6709 0.083 Uiso 1 1 calc R . .
C44A C 0.9537(8) 0.1671(7) 0.5987(5) 0.057(3) Uani 1 1 d U . .
H44A H 0.9354 0.2070 0.6160 0.069 Uiso 1 1 calc R . .
H44B H 1.0049 0.1764 0.5745 0.069 Uiso 1 1 calc R . .
C45A C 0.8742(9) 0.1416(6) 0.5663(5) 0.053(3) Uani 1 1 d U . .
H45A H 0.8861 0.1154 0.5364 0.064 Uiso 1 1 calc R . .
C46A C 0.7856(9) 0.1557(7) 0.5794(6) 0.057(3) Uani 1 1 d U . .
H46A H 0.7409 0.1425 0.5545 0.069 Uiso 1 1 calc R . .
C47A C 0.7509(10) 0.1894(8) 0.6278(6) 0.078(4) Uani 1 1 d U . .
H47A H 0.6847 0.1821 0.6306 0.094 Uiso 1 1 calc R . .
H47B H 0.7605 0.2352 0.6230 0.094 Uiso 1 1 calc R . .
C48A C 0.7950(10) 0.1691(8) 0.6790(6) 0.083(4) Uani 1 1 d U . .
H48A H 0.7518 0.1752 0.7087 0.099 Uiso 1 1 calc R . .
H48B H 0.8485 0.1962 0.6859 0.099 Uiso 1 1 calc R . .
N4 N 0.4477(7) 0.1379(6) 0.6920(6) 0.091(4) Uani 1 1 d U . .
H4A H 0.4401 0.1321 0.7264 0.109 Uiso 1 1 calc R . .
H4B H 0.4203 0.1693 0.6758 0.109 Uiso 1 1 calc R . .
N11 N 0.7890(6) -0.0304(5) 0.6311(4) 0.039(2) Uani 1 1 d U . .
N12 N 0.7218(6) -0.0694(5) 0.6108(4) 0.042(2) Uani 1 1 d U . .
N21 N 0.6941(6) -0.0192(5) 0.5280(4) 0.039(2) Uani 1 1 d U . .
N22 N 0.7571(6) 0.0286(5) 0.5304(4) 0.036(2) Uani 1 1 d U . .
N31 N 0.5870(7) -0.0908(5) 0.5630(4) 0.046(2) Uani 1 1 d U . .
N32 N 0.6175(7) -0.1443(6) 0.5391(5) 0.056(3) Uani 1 1 d U . .
Rh1 Rh 0.81274(6) 0.05986(5) 0.60161(4) 0.0411(4) Uani 1 1 d U . .

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
B1 0.029(5) 0.049(6) 0.038(5) -0.002(4) -0.004(3) -0.002(3)
C1 0.044(5) 0.043(5) 0.025(5) 0.006(4) 0.000(3) -0.002(3)
C13 0.069(8) 0.058(7) 0.060(9) 0.029(6) -0.008(6) -0.004(6)
C14 0.072(8) 0.063(7) 0.048(8) 0.027(7) -0.005(6) 0.013(6)
C15 0.048(7) 0.069(7) 0.036(7) 0.015(6) -0.004(4) 0.011(6)
C23 0.049(6) 0.050(8) 0.025(4) 0.009(5) 0.006(5) 0.003(5)
C24 0.049(7) 0.070(10) 0.023(4) 0.005(6) -0.001(5) 0.004(6)
C25 0.039(6) 0.068(8) 0.024(5) 0.009(5) -0.012(5) 0.002(5)
C33 0.085(7) 0.041(7) 0.056(9) 0.006(6) -0.009(7) -0.023(6)
C34 0.058(5) 0.075(9) 0.057(9) 0.025(7) -0.019(6) -0.027(6)
C35 0.049(4) 0.062(8) 0.031(8) 0.019(6) 0.003(6) -0.005(5)
C41 0.030(5) 0.051(6) 0.034(5) 0.001(5) 0.004(5) 0.000(4)
C42 0.037(6) 0.049(8) 0.043(6) 0.000(6) -0.004(5) -0.003(5)
C43 0.043(6) 0.043(7) 0.058(6) 0.002(7) -0.008(6) 0.002(5)
C44 0.063(8) 0.054(9) 0.054(7) -0.009(7) 0.002(7) -0.001(6)
C45 0.061(7) 0.087(10) 0.039(6) -0.006(6) 0.004(6) 0.018(6)
C46 0.031(6) 0.092(9) 0.032(5) -0.005(6) -0.002(6) 0.016(6)
C51 0.030(5) 0.047(8) 0.035(5) 0.004(5) -0.009(4) 0.000(4)
C52 0.053(7) 0.068(9) 0.042(6) -0.009(7) -0.001(5) -0.022(5)
C53 0.039(7) 0.072(9) 0.052(7) -0.007(8) 0.001(6) -0.023(6)
C54 0.046(7) 0.058(10) 0.045(6) -0.011(7) 0.015(6) -0.004(5)
C55 0.087(9) 0.067(10) 0.039(6) -0.018(8) 0.009(6) -0.031(6)
C56 0.076(8) 0.064(9) 0.042(6) -0.011(7) 0.004(6) -0.037(6)
C61 0.027(5) 0.048(6) 0.039(6) -0.005(5) -0.006(5) -0.004(4)
C62 0.036(7) 0.054(8) 0.048(6) 0.004(6) 0.007(5) 0.007(5)
C63 0.045(7) 0.054(8) 0.081(8) -0.004(8) 0.002(7) 0.010(5)
C64 0.039(6) 0.062(9) 0.091(9) -0.033(8) -0.005(7) 0.014(6)
C65 0.065(8) 0.078(11) 0.066(8) -0.031(7) 0.003(7) 0.009(7)
C66 0.051(7) 0.079(9) 0.042(6) -0.008(6) -0.001(6) 0.016(6)
C71 0.026(5) 0.054(7) 0.033(6) 0.000(5) 0.004(4) 0.002(4)
C72 0.047(7) 0.067(7) 0.040(8) 0.002(6) -0.013(5) -0.003(6)
C73 0.064(8) 0.088(9) 0.049(9) 0.004(8) -0.023(5) -0.006(8)
C74 0.053(7) 0.095(10) 0.037(8) 0.007(8) -0.001(6) 0.019(7)
C75 0.051(7) 0.075(8) 0.033(8) 0.019(7) 0.016(5) 0.014(6)
C76 0.040(6) 0.061(7) 0.048(8) 0.010(6) 0.007(4) 0.009(6)
C81 0.032(4) 0.048(6) 0.021(6) -0.006(5) 0.002(4) 0.000(4)
C82 0.040(5) 0.051(7) 0.037(8) -0.009(7) 0.004(6) 0.002(4)
C83 0.066(6) 0.049(7) 0.047(8) -0.010(7) 0.016(7) -0.014(5)
C84 0.062(6) 0.065(8) 0.041(8) 0.002(8) 0.005(7) -0.026(6)
C85 0.041(5) 0.066(8) 0.038(8) 0.015(8) -0.007(5) -0.013(5)
C86 0.029(4) 0.056(7) 0.031(7) 0.003(6) 0.001(5) -0.001(4)
C41A 0.076(6) 0.079(6) 0.037(4) -0.012(4) 0.002(6) -0.018(7)
C42A 0.063(6) 0.072(7) 0.048(7) 0.006(5) -0.017(5) -0.011(4)
C43A 0.062(6) 0.071(10) 0.074(10) 0.005(7) -0.014(5) -0.016(6)
C44A 0.061(6) 0.060(8) 0.051(8) -0.007(6) 0.006(6) -0.010(5)
C45A 0.071(6) 0.047(7) 0.043(6) 0.000(5) 0.000(4) -0.008(5)
C46A 0.066(5) 0.045(4) 0.060(6) -0.007(5) -0.018(6) 0.003(6)
C47A 0.075(8) 0.071(6) 0.089(9) -0.035(7) -0.008(7) 0.014(7)
C48A 0.095(9) 0.091(8) 0.062(7) -0.036(6) 0.007(7) -0.002(7)
N4 0.095(9) 0.085(11) 0.092(9) -0.020(8) 0.012(7) 0.026(7)
N11 0.041(5) 0.054(4) 0.022(5) 0.012(4) 0.004(4) 0.005(4)
N12 0.042(4) 0.053(5) 0.032(5) 0.016(5) 0.002(3) 0.005(3)
N21 0.044(5) 0.050(6) 0.024(4) 0.004(4) 0.003(3) -0.001(4)
N22 0.045(5) 0.038(6) 0.024(3) 0.010(4) 0.000(4) 0.002(4)
N31 0.049(4) 0.048(6) 0.041(6) -0.002(5) 0.001(4) -0.008(4)
N32 0.061(5) 0.043(7) 0.062(8) -0.004(6) -0.001(6) -0.005(5)
Rh1 0.0436(5) 0.0505(8) 0.0291(6) 0.0013(7) 0.0010(5) 0.0019(6)

_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
B1 C71 1.618(18) . ?
B1 C81 1.658(18) . ?
B1 C51 1.660(18) . ?
B1 C61 1.656(19) . ?
C1 N31 1.467(14) . ?
C1 N21 1.468(14) . ?
C1 N12 1.477(14) . ?
C1 C41 1.481(16) . ?
C13 N12 1.329(14) . ?
C13 C14 1.339(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(17) . ?
C14 H14 0.9500 . ?
C15 N11 1.334(14) . ?
C15 H15 0.9500 . ?
C23 N22 1.327(13) . ?
C23 C24 1.385(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.348(15) . ?
C24 H24 0.9500 . ?
C25 N21 1.352(13) . ?
C25 H25 0.9500 . ?
C33 N32 1.303(14) . ?
C33 C34 1.478(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.449(18) . ?
C34 H34 0.9500 . ?
C35 N31 1.406(13) . ?
C35 H35 0.9500 . ?
C41 C46 1.377(15) . ?
C41 C42 1.403(16) . ?
C42 C43 1.344(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.349(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.332(18) . ?
C44 N4 1.420(16) . ?
C45 C46 1.328(16) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.378(16) . ?
C51 C52 1.389(15) . ?
C52 C53 1.349(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.366(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.336(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.349(17) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.389(16) . ?
C61 C66 1.419(16) . ?
C62 C63 1.395(16) . ?
C62 H62 0.9500 . ?
C63 C64 1.350(18) . ?
C63 H63 0.9500 . ?
C64 C65 1.368(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(18) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.387(16) . ?
C71 C76 1.412(15) . ?
C72 C73 1.404(16) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(18) . ?
C73 H73 0.9500 . ?
C74 C75 1.372(18) . ?
C74 H74 0.9500 . ?
C75 C76 1.387(15) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.382(13) . ?
C81 C82 1.397(15) . ?
C82 C83 1.411(16) . ?
C82 H82 0.9500 . ?
C83 C84 1.385(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.362(17) . ?
C84 H84 0.9500 . ?
C85 C86 1.410(16) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C41A C42A 1.360(16) . ?
C41A C48A 1.517(19) . ?
C41A Rh1 2.106(13) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.494(16) . ?
C42A Rh1 2.140(12) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.529(17) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.525(16) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.381(16) . ?
C45A Rh1 2.149(13) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.499(17) . ?
C46A Rh1 2.147(14) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.506(18) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N11 N12 1.390(12) . ?
N11 Rh1 2.082(10) . ?
N21 N22 1.375(12) . ?
N22 Rh1 2.077(10) . ?
N31 N32 1.362(13) . ?

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
C71 B1 C81 112.9(11) . . ?
C71 B1 C51 109.7(9) . . ?
C81 B1 C51 108.8(10) . . ?
C71 B1 C61 109.4(11) . . ?
C81 B1 C61 108.6(9) . . ?
C51 B1 C61 107.2(11) . . ?
N31 C1 N21 107.2(10) . . ?
N31 C1 N12 106.9(10) . . ?
N21 C1 N12 107.3(9) . . ?
N31 C1 C41 112.3(10) . . ?
N21 C1 C41 113.6(11) . . ?
N12 C1 C41 109.2(10) . . ?
N12 C13 C14 109.9(14) . . ?
N12 C13 H13 125.0 . . ?
C14 C13 H13 125.0 . . ?
C13 C14 C15 104.6(14) . . ?
C13 C14 H14 127.7 . . ?
C15 C14 H14 127.7 . . ?
N11 C15 C14 112.7(13) . . ?
N11 C15 H15 123.6 . . ?
C14 C15 H15 123.6 . . ?
N22 C23 C24 110.2(12) . . ?
N22 C23 H23 124.9 . . ?
C24 C23 H23 124.9 . . ?
C25 C24 C23 107.6(13) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 H24 126.2 . . ?
C24 C25 N21 106.0(12) . . ?
C24 C25 H25 127.0 . . ?
N21 C25 H25 127.0 . . ?
N32 C33 C34 112.2(14) . . ?
N32 C33 H33 123.9 . . ?
C34 C33 H33 123.9 . . ?
C35 C34 C33 103.4(11) . . ?
C35 C34 H34 128.3 . . ?
C33 C34 H34 128.3 . . ?
N31 C35 C34 104.2(12) . . ?
N31 C35 H35 127.9 . . ?
C34 C35 H35 127.9 . . ?
C46 C41 C42 116.4(12) . . ?
C46 C41 C1 122.1(12) . . ?
C42 C41 C1 120.6(12) . . ?
C43 C42 C41 119.1(13) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 121.4(15) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 120.8(16) . . ?
C45 C44 N4 117.9(16) . . ?
C43 C44 N4 121.1(16) . . ?
C46 C45 C44 119.2(15) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C41 123.1(14) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
C56 C51 C52 112.3(12) . . ?
C56 C51 B1 124.9(11) . . ?
C52 C51 B1 122.6(12) . . ?
C53 C52 C51 122.6(13) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C54 123.4(13) . . ?
C52 C53 H53 118.3 . . ?
C54 C53 H53 118.3 . . ?
C55 C54 C53 114.6(13) . . ?
C55 C54 H54 122.7 . . ?
C53 C54 H54 122.7 . . ?
C54 C55 C56 123.1(14) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C55 C56 C51 124.0(13) . . ?
C55 C56 H56 118.0 . . ?
C51 C56 H56 118.0 . . ?
C62 C61 C66 114.6(12) . . ?
C62 C61 B1 122.2(12) . . ?
C66 C61 B1 123.1(12) . . ?
C61 C62 C63 123.8(14) . . ?
C61 C62 H62 118.1 . . ?
C63 C62 H62 118.1 . . ?
C64 C63 C62 118.8(15) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C63 C64 C65 121.2(15) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
C64 C65 C66 119.8(15) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C61 121.7(14) . . ?
C65 C66 H66 119.1 . . ?
C61 C66 H66 119.1 . . ?
C72 C71 C76 113.2(12) . . ?
C72 C71 B1 122.1(12) . . ?
C76 C71 B1 124.6(12) . . ?
C71 C72 C73 125.0(15) . . ?
C71 C72 H72 117.5 . . ?
C73 C72 H72 117.5 . . ?
C74 C73 C72 118.2(15) . . ?
C74 C73 H73 120.9 . . ?
C72 C73 H73 120.9 . . ?
C75 C74 C73 119.9(14) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 119.9(15) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 123.5(14) . . ?
C75 C76 H76 118.2 . . ?
C71 C76 H76 118.2 . . ?
C86 C81 C82 115.8(11) . . ?
C86 C81 B1 123.0(11) . . ?
C82 C81 B1 121.0(10) . . ?
C81 C82 C83 122.9(12) . . ?
C81 C82 H82 118.5 . . ?
C83 C82 H82 118.5 . . ?
C84 C83 C82 119.8(14) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C85 C84 C83 117.5(13) . . ?
C85 C84 H84 121.2 . . ?
C83 C84 H84 121.2 . . ?
C84 C85 C86 122.9(12) . . ?
C84 C85 H85 118.5 . . ?
C86 C85 H85 118.5 . . ?
C81 C86 C85 120.9(12) . . ?
C81 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C42A C41A C48A 124.1(15) . . ?
C42A C41A Rh1 72.7(8) . . ?
C48A C41A Rh1 112.8(10) . . ?
C42A C41A H41A 118.0 . . ?
C48A C41A H41A 118.0 . . ?
Rh1 C41A H41A 84.5 . . ?
C41A C42A C43A 127.9(15) . . ?
C41A C42A Rh1 70.0(7) . . ?
C43A C42A Rh1 110.8(9) . . ?
C41A C42A H42A 116.1 . . ?
C43A C42A H42A 116.1 . . ?
Rh1 C42A H42A 89.1 . . ?
C42A C43A C44A 112.8(11) . . ?
C42A C43A H43A 109.0 . . ?
C44A C43A H43A 109.0 . . ?
C42A C43A H43B 109.0 . . ?
C44A C43A H43B 109.0 . . ?
H43A C43A H43B 107.8 . . ?
C45A C44A C43A 112.0(11) . . ?
C45A C44A H44A 109.2 . . ?
C43A C44A H44A 109.2 . . ?
C45A C44A H44B 109.2 . . ?
C43A C44A H44B 109.2 . . ?
H44A C44A H44B 107.9 . . ?
C46A C45A C44A 121.5(13) . . ?
C46A C45A Rh1 71.2(8) . . ?
C44A C45A Rh1 112.9(9) . . ?
C46A C45A H45A 119.2 . . ?
C44A C45A H45A 119.2 . . ?
Rh1 C45A H45A 86.0 . . ?
C45A C46A C47A 128.3(13) . . ?
C45A C46A Rh1 71.3(8) . . ?
C47A C46A Rh1 107.7(10) . . ?
C45A C46A H46A 115.9 . . ?
C47A C46A H46A 115.9 . . ?
Rh1 C46A H46A 91.1 . . ?
C46A C47A C48A 114.2(12) . . ?
C46A C47A H47A 108.7 . . ?
C48A C47A H47A 108.7 . . ?
C46A C47A H47B 108.7 . . ?
C48A C47A H47B 108.7 . . ?
H47A C47A H47B 107.6 . . ?
C47A C48A C41A 112.4(13) . . ?
C47A C48A H48A 109.1 . . ?
C41A C48A H48A 109.1 . . ?
C47A C48A H48B 109.1 . . ?
C41A C48A H48B 109.1 . . ?
H48A C48A H48B 107.9 . . ?
C44 N4 H4A 120.0 . . ?
C44 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C15 N11 N12 103.4(11) . . ?
C15 N11 Rh1 134.0(9) . . ?
N12 N11 Rh1 122.5(7) . . ?
C13 N12 N11 109.2(10) . . ?
C13 N12 C1 130.4(11) . . ?
N11 N12 C1 117.9(10) . . ?
C25 N21 N22 111.3(10) . . ?
C25 N21 C1 129.1(11) . . ?
N22 N21 C1 118.9(10) . . ?
C23 N22 N21 104.7(10) . . ?
C23 N22 Rh1 132.2(9) . . ?
N21 N22 Rh1 122.7(7) . . ?
N32 N31 C35 113.5(11) . . ?
N32 N31 C1 120.3(10) . . ?
C35 N31 C1 126.1(11) . . ?
C33 N32 N31 106.6(12) . . ?
N22 Rh1 N11 86.9(4) . . ?
N22 Rh1 C41A 161.2(5) . . ?
N11 Rh1 C41A 94.0(5) . . ?
N22 Rh1 C42A 161.4(5) . . ?
N11 Rh1 C42A 92.9(5) . . ?
C41A Rh1 C42A 37.4(4) . . ?
N22 Rh1 C46A 90.3(5) . . ?
N11 Rh1 C46A 158.8(4) . . ?
C41A Rh1 C46A 82.1(6) . . ?
C42A Rh1 C46A 96.3(6) . . ?
N22 Rh1 C45A 94.0(5) . . ?
N11 Rh1 C45A 163.7(4) . . ?
C41A Rh1 C45A 90.4(6) . . ?
C42A Rh1 C45A 81.1(5) . . ?
C46A Rh1 C45A 37.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.103

# Attachment '6.cif'

data_6
_database_code_depnum_ccdc_archive 'CCDC 782085'
#TrackingRef '6.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H40 B F24 N6 O Rh'
_chemical_formula_weight         1346.63

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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   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                   13.7477(4)
_cell_length_b                   17.6434(6)
_cell_length_c                   22.8544(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7480(10)
_cell_angle_gamma                90.00
_cell_volume                     5446.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.35

_exptl_crystal_description       Blocks
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2696
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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 kappa APEXII CCD Area Detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40489
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9583
_reflns_number_gt                7803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_cell_refinement       
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_reduction        
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'

_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.

Four of the CF3 groups revealed orientational disorder, in order to maintain
their geometries and restrain their anisotropic displacement parameters,
DFIX (72 parameters), DELU (27 parameters) and SIMU (198 parameters) were
used in the least-squares refinement.
;

_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^)+(0.1000P)^2^+0.2453P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9583
_refine_ls_number_parameters     994
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   1.413
_refine_ls_restrained_S_all      1.519
_refine_ls_shift/su_max          0.009
_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 0.24555(2) 0.465706(19) 0.410842(13) 0.02415(15) Uani 1 1 d . A 4
C1 C 0.4384(3) 0.5769(2) 0.36777(19) 0.0263(9) Uani 1 1 d . A 4
O1 O 0.5420(2) 0.57017(18) 0.36697(14) 0.0325(7) Uani 1 1 d . A 4
H1 H 0.5630 0.5284 0.3820 0.049 Uiso 1 1 calc R A 4
N11 N 0.3621(3) 0.53135(19) 0.45606(15) 0.0248(8) Uani 1 1 d . A 4
C12 C 0.4262(3) 0.5727(2) 0.43210(18) 0.0236(9) Uani 1 1 d . A 4
N13 N 0.4830(3) 0.6149(2) 0.47487(15) 0.0273(8) Uani 1 1 d . A 4
C14 C 0.4542(3) 0.5990(3) 0.52788(18) 0.0299(10) Uani 1 1 d . A 4
H14 H 0.4812 0.6200 0.5657 0.036 Uiso 1 1 calc R A 4
C15 C 0.3809(3) 0.5483(2) 0.51629(18) 0.0277(9) Uani 1 1 d . A 4
H15 H 0.3468 0.5271 0.5450 0.033 Uiso 1 1 calc R A 4
C16 C 0.5623(4) 0.6684(3) 0.4693(2) 0.0398(11) Uani 1 1 d . A 4
H16A H 0.6217 0.6403 0.4643 0.060 Uiso 1 1 calc R A 4
H16B H 0.5774 0.6996 0.5053 0.060 Uiso 1 1 calc R A 4
H16C H 0.5410 0.7011 0.4346 0.060 Uiso 1 1 calc R A 4
N21 N 0.3245(3) 0.46183(19) 0.34142(16) 0.0278(8) Uani 1 1 d . A 4
C22 C 0.3883(3) 0.5133(3) 0.32874(19) 0.0270(9) Uani 1 1 d . A 4
N23 N 0.4080(3) 0.5006(2) 0.27337(16) 0.0331(9) Uani 1 1 d . A 4
C24 C 0.3566(4) 0.4370(3) 0.2518(2) 0.0352(10) Uani 1 1 d . A 4
H24 H 0.3573 0.4134 0.2144 0.042 Uiso 1 1 calc R A 4
C25 C 0.3052(3) 0.4140(3) 0.2926(2) 0.0347(10) Uani 1 1 d . A 4
H25 H 0.2621 0.3715 0.2888 0.042 Uiso 1 1 calc R A 4
C26 C 0.4721(4) 0.5425(4) 0.2402(2) 0.0535(15) Uani 1 1 d . A 4
H26A H 0.4652 0.5970 0.2467 0.080 Uiso 1 1 calc R A 4
H26B H 0.4528 0.5313 0.1976 0.080 Uiso 1 1 calc R A 4
H26C H 0.5411 0.5273 0.2541 0.080 Uiso 1 1 calc R A 4
N31 N 0.4704(3) 0.6977(2) 0.32042(19) 0.0450(10) Uani 1 1 d . A 4
C32 C 0.4076(3) 0.6555(3) 0.34252(19) 0.0305(10) Uani 1 1 d . A 4
N33 N 0.3192(3) 0.6898(2) 0.34133(16) 0.0331(9) Uani 1 1 d . A 4
C34 C 0.3274(5) 0.7597(3) 0.3163(2) 0.0480(13) Uani 1 1 d . A 4
H34 H 0.2778 0.7978 0.3093 0.058 Uiso 1 1 calc R A 4
C35 C 0.4185(4) 0.7638(3) 0.3038(2) 0.0498(13) Uani 1 1 d . A 4
H35 H 0.4440 0.8062 0.2859 0.060 Uiso 1 1 calc R A 4
C36 C 0.2333(4) 0.6632(3) 0.3635(3) 0.0486(13) Uani 1 1 d . A 4
H36A H 0.2252 0.6086 0.3561 0.073 Uiso 1 1 calc R A 4
H36B H 0.1743 0.6900 0.3430 0.073 Uiso 1 1 calc R A 4
H36C H 0.2424 0.6728 0.4064 0.073 Uiso 1 1 calc R A 4
C41 C 0.1811(4) 0.4435(3) 0.4883(2) 0.0371(11) Uani 1 1 d . A 4
H41 H 0.2458 0.4458 0.5117 0.045 Uiso 1 1 calc R A 4
C42 C 0.1433(3) 0.5096(3) 0.4620(2) 0.0390(11) Uani 1 1 d . A 4
H42 H 0.1842 0.5533 0.4678 0.047 Uiso 1 1 calc R A 4
C43 C 0.0406(4) 0.5178(5) 0.4244(3) 0.071(2) Uani 1 1 d . A 4
H43A H -0.0067 0.4909 0.4448 0.085 Uiso 1 1 calc R A 4
H43B H 0.0226 0.5722 0.4230 0.085 Uiso 1 1 calc R A 4
C44 C 0.0276(4) 0.4897(5) 0.3636(3) 0.071(2) Uani 1 1 d . A 4
H44A H 0.0189 0.5337 0.3362 0.085 Uiso 1 1 calc R A 4
H44B H -0.0342 0.4596 0.3552 0.085 Uiso 1 1 calc R A 4
C45 C 0.1118(3) 0.4413(3) 0.3499(2) 0.0391(11) Uani 1 1 d . A 4
H45 H 0.1437 0.4588 0.3189 0.047 Uiso 1 1 calc R A 4
C46 C 0.1468(4) 0.3750(3) 0.3773(2) 0.0442(13) Uani 1 1 d . A 4
H46 H 0.2027 0.3516 0.3659 0.053 Uiso 1 1 calc R A 4
C47 C 0.1005(7) 0.3376(4) 0.4247(3) 0.091(3) Uani 1 1 d . A 4
H47A H 0.0277 0.3422 0.4133 0.109 Uiso 1 1 calc R A 4
H47B H 0.1169 0.2829 0.4256 0.109 Uiso 1 1 calc R A 4
C48 C 0.1302(5) 0.3675(4) 0.4836(2) 0.068(2) Uani 1 1 d . A 4
H48A H 0.1753 0.3305 0.5074 0.082 Uiso 1 1 calc R A 4
H48B H 0.0707 0.3717 0.5020 0.082 Uiso 1 1 calc R A 4
B1 B 0.7950(3) 0.5012(3) 0.1664(2) 0.0238(10) Uani 1 1 d . B 4
C51 C 0.7151(3) 0.4554(2) 0.11685(18) 0.0241(9) Uani 1 1 d . B 4
C52 C 0.7483(3) 0.4045(3) 0.07734(18) 0.0298(10) Uani 1 1 d . B 4
H52 H 0.8174 0.4006 0.0781 0.036 Uiso 1 1 calc R B 4
C53 C 0.6856(3) 0.3604(3) 0.03788(19) 0.0312(10) Uani 1 1 d . B 4
C54 C 0.5835(3) 0.3647(3) 0.03423(19) 0.0325(10) Uani 1 1 d . B 4
H54 H 0.5397 0.3350 0.0063 0.039 Uiso 1 1 calc R B 4
C55 C 0.5479(3) 0.4132(3) 0.07221(19) 0.0317(10) Uani 1 1 d . B 4
C56 C 0.6121(3) 0.4571(2) 0.11320(19) 0.0290(10) Uani 1 1 d . B 4
H56 H 0.5851 0.4892 0.1395 0.035 Uiso 1 1 calc R B 4
C57 C 0.7243(4) 0.3077(3) -0.0037(2) 0.0402(12) Uani 1 1 d . B 4
F51 F 0.8179(2) 0.2862(2) 0.01764(16) 0.0697(11) Uani 1 1 d . B 4
F52 F 0.7275(3) 0.3396(2) -0.05572(14) 0.0677(10) Uani 1 1 d . B 4
F53 F 0.6706(2) 0.24530(18) -0.01504(15) 0.0596(9) Uani 1 1 d . B 4
C58 C 0.4374(3) 0.4191(2) 0.06973(15) 0.0444(10) Uani 1 1 d DU B 4
F54A F 0.3857(8) 0.3751(6) 0.0278(4) 0.047(2) Uani 0.33 1 d PDU C 1
F54B F 0.3835(11) 0.4038(7) 0.0163(3) 0.044(2) Uani 0.33 1 d PDU C 1
F54C F 0.3906(12) 0.4321(13) 0.0142(3) 0.111(9) Uani 0.33 1 d PD C 1
F55A F 0.4048(8) 0.4896(3) 0.0590(5) 0.052(2) Uani 0.33 1 d PDU D 2
F55B F 0.4136(11) 0.4899(3) 0.0830(5) 0.042(2) Uani 0.33 1 d PDU D 2
F55C F 0.4065(12) 0.4717(9) 0.1039(8) 0.125(11) Uani 0.33 1 d PD D 2
F56A F 0.4135(8) 0.3983(7) 0.1213(3) 0.043(2) Uani 0.33 1 d PDU E 3
F56B F 0.4033(10) 0.3742(6) 0.1084(4) 0.044(2) Uani 0.33 1 d PDU E 3
F56C F 0.4044(11) 0.3527(6) 0.0859(11) 0.199(17) Uani 0.33 1 d PD E 3
C61 C 0.7486(3) 0.5753(2) 0.19470(18) 0.0246(9) Uani 1 1 d . . .
C62 C 0.6768(3) 0.6201(2) 0.16128(18) 0.0276(9) Uani 1 1 d . B .
H62 H 0.6537 0.6073 0.1207 0.033 Uiso 1 1 calc R . .
C63 C 0.6361(3) 0.6842(3) 0.18484(19) 0.0304(10) Uani 1 1 d . . .
C64 C 0.6690(3) 0.7047(2) 0.24361(19) 0.0283(9) Uani 1 1 d . B .
H64 H 0.6410 0.7470 0.2602 0.034 Uiso 1 1 calc R . .
C65 C 0.7435(3) 0.6625(2) 0.27769(17) 0.0247(9) Uani 1 1 d . . .
C66 C 0.7820(3) 0.5990(2) 0.25357(18) 0.0249(9) Uani 1 1 d . B .
H66 H 0.8328 0.5707 0.2780 0.030 Uiso 1 1 calc R . .
C67 C 0.5567(3) 0.7274(2) 0.14580(15) 0.0560(9) Uani 1 1 d DU B .
F10 F 0.7686(3) 0.7555(2) 0.35259(15) 0.0819(13) Uani 1 1 d . . .
F11 F 0.7279(2) 0.6451(2) 0.37676(12) 0.0682(11) Uani 1 1 d . . .
F12 F 0.8725(2) 0.6668(2) 0.36132(12) 0.0561(9) Uani 1 1 d . . .
C68 C 0.7785(3) 0.6824(3) 0.3416(2) 0.0348(10) Uani 1 1 d . B .
F61A F 0.4714(5) 0.6864(5) 0.1464(4) 0.0608(14) Uani 0.33 1 d PDU B 1
F61B F 0.4803(6) 0.6835(5) 0.1224(3) 0.0561(15) Uani 0.33 1 d PDU B 1
F61C F 0.5010(6) 0.6909(5) 0.1020(3) 0.0583(14) Uani 0.33 1 d PDU B 1
F62A F 0.5589(7) 0.7317(5) 0.0877(2) 0.0566(13) Uani 0.33 1 d PDU B 2
F62B F 0.5877(7) 0.7615(5) 0.1008(3) 0.0580(14) Uani 0.33 1 d PDU B 2
F62C F 0.6098(6) 0.7783(5) 0.1194(3) 0.0582(13) Uani 0.33 1 d PDU B 2
F63A F 0.5340(8) 0.7964(3) 0.1627(4) 0.0555(14) Uani 0.33 1 d PDU B 3
F63B F 0.5227(7) 0.7814(4) 0.1773(5) 0.0421(18) Uani 0.33 1 d PDU B 3
F63C F 0.5014(7) 0.7690(6) 0.1747(5) 0.0582(14) Uani 0.33 1 d PDU B 3
C71 C 0.8331(3) 0.4368(2) 0.21760(18) 0.0241(8) Uani 1 1 d . . .
C72 C 0.7817(3) 0.4237(2) 0.26430(18) 0.0253(9) Uani 1 1 d . B .
H72 H 0.7269 0.4553 0.2674 0.030 Uiso 1 1 calc R . .
C73 C 0.8075(3) 0.3667(2) 0.30615(19) 0.0299(10) Uani 1 1 d . . .
C74 C 0.8843(3) 0.3177(2) 0.30176(19) 0.0312(10) Uani 1 1 d . B .
H74 H 0.9019 0.2782 0.3301 0.037 Uiso 1 1 calc R . .
C75 C 0.9351(3) 0.3272(2) 0.25534(19) 0.0283(9) Uani 1 1 d . . .
C76 C 0.9097(3) 0.3858(2) 0.21425(18) 0.0266(9) Uani 1 1 d . B .
H76 H 0.9457 0.3912 0.1829 0.032 Uiso 1 1 calc R . .
C77 C 0.7531(3) 0.3596(2) 0.35696(16) 0.0478(8) Uani 1 1 d DU B .
F74 F 0.9849(2) 0.2226(2) 0.20544(18) 0.0766(12) Uani 1 1 d . . .
F75 F 1.0509(3) 0.23354(19) 0.29741(16) 0.0641(9) Uani 1 1 d . . .
F76 F 1.0932(2) 0.30751(18) 0.23274(15) 0.0532(8) Uani 1 1 d . . .
C78 C 1.0156(3) 0.2730(3) 0.2477(2) 0.0397(11) Uani 1 1 d . B .
F71A F 0.7692(7) 0.4256(3) 0.3878(4) 0.0491(13) Uani 0.33 1 d PDU B 1
F71B F 0.7949(6) 0.4004(5) 0.4036(3) 0.0461(13) Uani 0.33 1 d PDU B 1
F71C F 0.8093(5) 0.3603(5) 0.4106(3) 0.0510(13) Uani 0.33 1 d PDU B 1
F72A F 0.7953(6) 0.3071(4) 0.3958(3) 0.0507(13) Uani 0.33 1 d PDU B 2
F72B F 0.7422(7) 0.2891(3) 0.3756(4) 0.0503(13) Uani 0.33 1 d PDU B 2
F72C F 0.7054(6) 0.2915(3) 0.3528(4) 0.0468(13) Uani 0.33 1 d PDU B 2
F73A F 0.6582(4) 0.3490(5) 0.3444(4) 0.0537(13) Uani 0.33 1 d PDU B 3
F73B F 0.6597(4) 0.3863(4) 0.3407(4) 0.0389(12) Uani 0.33 1 d PDU B 3
F73C F 0.6800(5) 0.4097(4) 0.3569(4) 0.0524(13) Uani 0.33 1 d PDU B 3
C81 C 0.8849(3) 0.5347(2) 0.13612(19) 0.0251(9) Uani 1 1 d . . .
C82 C 0.9816(3) 0.5446(2) 0.16866(19) 0.0272(9) Uani 1 1 d . B .
H82 H 0.9963 0.5282 0.2089 0.033 Uiso 1 1 calc R . .
C83 C 1.0563(3) 0.5775(2) 0.1438(2) 0.0306(10) Uani 1 1 d . . .
C84 C 1.0377(3) 0.6026(3) 0.0856(2) 0.0378(11) Uani 1 1 d . B .
H84 H 1.0888 0.6250 0.0686 0.045 Uiso 1 1 calc R . .
C85 C 0.9435(3) 0.5945(3) 0.05264(19) 0.0345(10) Uani 1 1 d . . .
C86 C 0.8689(3) 0.5612(3) 0.07753(19) 0.0305(9) Uani 1 1 d . B .
H86 H 0.8047 0.5563 0.0538 0.037 Uiso 1 1 calc R . .
C87 C 1.1591(3) 0.5832(3) 0.1793(2) 0.0391(11) Uani 1 1 d . B .
F81 F 1.1968(3) 0.6517(2) 0.1792(2) 0.0931(15) Uani 1 1 d . . .
F82 F 1.2238(3) 0.5419(3) 0.1559(2) 0.0849(13) Uani 1 1 d . . .
F83 F 1.1685(2) 0.5602(3) 0.23450(15) 0.0785(12) Uani 1 1 d . . .
C88 C 0.9221(3) 0.6207(2) -0.01129(16) 0.0542(8) Uani 1 1 d DU B .
F84A F 0.9593(7) 0.5795(5) -0.0497(4) 0.0598(13) Uani 0.33 1 d PDU B 1
F84B F 0.9989(5) 0.5982(5) -0.0369(4) 0.0471(13) Uani 0.33 1 d PDU B 1
F84C F 0.9959(5) 0.6411(6) -0.0373(4) 0.0605(13) Uani 0.33 1 d PDU B 1
F85A F 0.9670(7) 0.6901(3) -0.0123(4) 0.0514(13) Uani 0.33 1 d PDU B 2
F85B F 0.9154(8) 0.6948(3) -0.0187(4) 0.0565(14) Uani 0.33 1 d PDU B 2
F85C F 0.8560(7) 0.6771(4) -0.0175(4) 0.0563(13) Uani 0.33 1 d PDU B 2
F86A F 0.8273(4) 0.6342(6) -0.0325(4) 0.0586(13) Uani 0.33 1 d PDU B 3
F86B F 0.8422(5) 0.5892(5) -0.0450(4) 0.0539(14) Uani 0.33 1 d PDU B 3
F86C F 0.8745(7) 0.5641(4) -0.0454(4) 0.0552(14) Uani 0.33 1 d PDU B 3

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 0.0239(2) 0.0298(2) 0.0185(2) 0.00024(12) 0.00345(15) 0.00023(13)
C1 0.022(2) 0.030(2) 0.028(2) 0.0028(17) 0.0078(17) 0.0019(17)
O1 0.0227(15) 0.0375(18) 0.0384(17) 0.0018(14) 0.0087(13) 0.0057(13)
N11 0.0248(18) 0.0283(19) 0.0207(18) 0.0007(14) 0.0030(15) 0.0051(14)
C12 0.022(2) 0.021(2) 0.026(2) 0.0020(16) 0.0007(17) 0.0077(16)
N13 0.0285(18) 0.0264(19) 0.0260(18) -0.0021(15) 0.0022(15) 0.0020(15)
C14 0.034(2) 0.033(2) 0.021(2) -0.0023(18) 0.0012(18) 0.0034(19)
C15 0.031(2) 0.032(2) 0.019(2) 0.0003(17) 0.0025(18) 0.0045(18)
C16 0.040(3) 0.037(3) 0.041(3) -0.008(2) 0.006(2) -0.012(2)
N21 0.030(2) 0.028(2) 0.026(2) -0.0034(14) 0.0074(16) 0.0019(14)
C22 0.027(2) 0.034(2) 0.023(2) -0.0004(18) 0.0091(18) 0.0055(18)
N23 0.037(2) 0.039(2) 0.0264(19) -0.0016(17) 0.0134(17) 0.0002(17)
C24 0.043(3) 0.037(3) 0.026(2) -0.009(2) 0.010(2) 0.004(2)
C25 0.041(3) 0.033(2) 0.031(2) -0.0103(19) 0.009(2) -0.001(2)
C26 0.060(4) 0.075(4) 0.034(3) -0.006(3) 0.029(3) -0.014(3)
N31 0.056(3) 0.037(2) 0.046(2) 0.0100(19) 0.020(2) 0.002(2)
C32 0.034(2) 0.031(2) 0.025(2) 0.0008(18) 0.0030(19) 0.0037(19)
N33 0.039(2) 0.029(2) 0.030(2) 0.0026(16) 0.0034(17) 0.0093(16)
C34 0.072(4) 0.035(3) 0.035(3) 0.010(2) 0.006(3) 0.016(3)
C35 0.068(4) 0.035(3) 0.049(3) 0.015(2) 0.015(3) 0.005(3)
C36 0.038(3) 0.046(3) 0.062(3) 0.011(3) 0.010(3) 0.016(2)
C41 0.032(3) 0.060(3) 0.022(2) 0.000(2) 0.0097(19) -0.012(2)
C42 0.027(2) 0.063(3) 0.027(2) -0.008(2) 0.007(2) 0.004(2)
C43 0.038(3) 0.118(6) 0.051(4) -0.033(4) -0.009(3) 0.029(3)
C44 0.036(3) 0.128(6) 0.044(3) -0.025(4) -0.003(3) 0.017(4)
C45 0.026(2) 0.064(3) 0.027(2) -0.008(2) 0.0028(19) -0.009(2)
C46 0.052(3) 0.051(3) 0.030(2) -0.006(2) 0.009(2) -0.022(3)
C47 0.158(8) 0.081(5) 0.039(3) -0.007(3) 0.031(4) -0.073(5)
C48 0.095(5) 0.081(5) 0.034(3) -0.005(3) 0.024(3) -0.050(4)
B1 0.023(2) 0.028(3) 0.021(2) -0.0024(19) 0.0063(19) -0.0027(19)
C51 0.028(2) 0.027(2) 0.018(2) 0.0011(16) 0.0070(17) -0.0015(16)
C52 0.030(2) 0.034(2) 0.026(2) -0.0047(18) 0.0079(18) -0.0063(18)
C53 0.033(2) 0.036(2) 0.029(2) -0.0055(19) 0.0132(19) -0.0070(19)
C54 0.029(2) 0.042(3) 0.024(2) -0.0066(19) 0.0019(18) -0.0122(19)
C55 0.028(2) 0.041(3) 0.026(2) -0.0022(19) 0.0056(19) -0.0063(19)
C56 0.030(2) 0.034(2) 0.024(2) -0.0029(17) 0.0089(19) -0.0029(18)
C57 0.040(3) 0.045(3) 0.038(3) -0.016(2) 0.012(2) -0.010(2)
F51 0.052(2) 0.081(3) 0.075(2) -0.047(2) 0.0093(18) 0.0084(18)
F52 0.099(3) 0.072(2) 0.0421(18) -0.0161(16) 0.0407(18) -0.014(2)
F53 0.062(2) 0.0474(18) 0.076(2) -0.0337(16) 0.0320(18) -0.0238(15)
C58 0.0308(19) 0.067(3) 0.035(2) -0.0124(18) 0.0057(17) -0.0071(18)
F54A 0.031(3) 0.070(5) 0.038(4) -0.014(4) 0.000(3) -0.013(4)
F54B 0.031(4) 0.067(4) 0.034(4) -0.011(3) 0.003(4) -0.012(4)
F54C 0.028(7) 0.23(3) 0.067(10) 0.052(13) -0.009(6) 0.007(12)
F55A 0.032(4) 0.071(4) 0.048(4) -0.005(4) -0.004(4) 0.005(3)
F55B 0.031(4) 0.067(4) 0.026(4) -0.016(3) 0.006(4) 0.005(3)
F55C 0.035(7) 0.24(3) 0.101(15) -0.098(16) 0.029(10) 0.003(12)
F56A 0.030(4) 0.067(4) 0.035(4) -0.012(4) 0.015(3) -0.012(4)
F56B 0.031(4) 0.067(5) 0.037(4) -0.017(4) 0.013(3) -0.008(4)
F56C 0.056(10) 0.074(11) 0.49(5) 0.068(19) 0.13(2) 0.006(9)
C61 0.026(2) 0.026(2) 0.023(2) -0.0001(17) 0.0062(17) -0.0030(17)
C62 0.036(2) 0.025(2) 0.021(2) -0.0021(17) 0.0040(18) -0.0012(18)
C63 0.032(2) 0.031(2) 0.027(2) 0.0003(18) 0.0027(19) 0.0034(18)
C64 0.032(2) 0.024(2) 0.030(2) -0.0044(17) 0.0078(19) -0.0004(17)
C65 0.027(2) 0.026(2) 0.021(2) -0.0017(16) 0.0047(17) -0.0041(17)
C66 0.024(2) 0.027(2) 0.024(2) -0.0013(17) 0.0034(17) -0.0026(16)
C67 0.074(2) 0.059(2) 0.0264(16) -0.0010(13) -0.0135(15) 0.0244(15)
F10 0.132(4) 0.057(2) 0.0466(19) -0.0279(17) -0.010(2) 0.014(2)
F11 0.057(2) 0.125(3) 0.0240(15) -0.0026(17) 0.0125(14) -0.044(2)
F12 0.0310(16) 0.102(3) 0.0321(15) -0.0153(16) -0.0030(12) -0.0057(16)
C68 0.035(3) 0.040(3) 0.030(2) -0.010(2) 0.007(2) -0.005(2)
F61A 0.076(3) 0.063(3) 0.033(3) 0.005(2) -0.016(2) 0.021(2)
F61B 0.077(3) 0.062(3) 0.017(3) -0.005(2) -0.022(2) 0.026(2)
F61C 0.076(3) 0.062(3) 0.026(2) -0.004(2) -0.017(2) 0.026(2)
F62A 0.076(3) 0.059(3) 0.026(2) 0.000(2) -0.014(2) 0.022(2)
F62B 0.081(3) 0.063(3) 0.020(2) 0.001(2) -0.015(2) 0.027(2)
F62C 0.078(3) 0.060(3) 0.026(2) 0.002(2) -0.017(2) 0.022(2)
F63A 0.073(3) 0.054(3) 0.030(3) 0.001(2) -0.014(2) 0.024(2)
F63B 0.043(4) 0.041(4) 0.038(4) 0.006(3) -0.004(3) 0.015(3)
F63C 0.073(3) 0.061(3) 0.032(2) -0.002(2) -0.012(2) 0.028(2)
C71 0.025(2) 0.024(2) 0.023(2) -0.0062(17) 0.0049(17) -0.0065(17)
C72 0.022(2) 0.030(2) 0.025(2) -0.0058(17) 0.0067(17) -0.0014(16)
C73 0.035(2) 0.029(2) 0.027(2) -0.0044(18) 0.0079(19) -0.0101(18)
C74 0.036(2) 0.025(2) 0.031(2) 0.0025(18) 0.003(2) -0.0039(18)
C75 0.028(2) 0.025(2) 0.032(2) -0.0074(18) 0.0035(18) -0.0034(17)
C76 0.024(2) 0.029(2) 0.028(2) -0.0063(18) 0.0095(18) -0.0061(17)
C77 0.0590(18) 0.0529(19) 0.0367(16) 0.0055(14) 0.0226(14) -0.0081(15)
F74 0.0447(18) 0.072(2) 0.108(3) -0.060(2) -0.0010(19) 0.0106(17)
F75 0.070(2) 0.0470(19) 0.076(2) 0.0155(17) 0.0158(19) 0.0256(17)
F76 0.0321(15) 0.0544(19) 0.077(2) -0.0036(16) 0.0196(15) 0.0074(13)
C78 0.034(3) 0.031(3) 0.054(3) -0.008(2) 0.006(2) -0.001(2)
F71A 0.064(3) 0.054(3) 0.036(2) 0.003(2) 0.024(2) -0.006(2)
F71B 0.059(3) 0.053(3) 0.031(2) 0.007(2) 0.020(2) -0.003(2)
F71C 0.062(3) 0.059(3) 0.036(2) 0.004(2) 0.020(2) -0.012(3)
F72A 0.064(3) 0.055(3) 0.038(2) 0.010(2) 0.023(2) -0.007(2)
F72B 0.064(3) 0.054(2) 0.038(3) 0.010(2) 0.022(2) -0.009(2)
F72C 0.057(3) 0.053(2) 0.035(3) 0.006(2) 0.021(2) -0.010(2)
F73A 0.060(2) 0.063(3) 0.044(2) 0.006(3) 0.022(2) -0.014(2)
F73B 0.048(2) 0.041(3) 0.034(2) 0.004(2) 0.027(2) -0.019(2)
F73C 0.064(3) 0.058(3) 0.042(3) 0.003(2) 0.026(2) 0.000(2)
C81 0.028(2) 0.022(2) 0.027(2) -0.0048(16) 0.0082(18) -0.0017(16)
C82 0.030(2) 0.025(2) 0.025(2) -0.0006(16) 0.0031(18) -0.0017(17)
C83 0.030(2) 0.026(2) 0.036(2) 0.0004(18) 0.007(2) -0.0038(18)
C84 0.032(2) 0.038(3) 0.047(3) 0.003(2) 0.015(2) -0.004(2)
C85 0.038(3) 0.040(3) 0.027(2) 0.0075(19) 0.007(2) -0.004(2)
C86 0.030(2) 0.034(2) 0.027(2) 0.0008(19) 0.0051(19) 0.0000(19)
C87 0.032(3) 0.037(3) 0.048(3) 0.009(2) 0.005(2) -0.004(2)
F81 0.059(2) 0.052(2) 0.149(4) 0.017(2) -0.030(2) -0.0261(18)
F82 0.046(2) 0.121(4) 0.085(3) -0.011(2) 0.006(2) 0.026(2)
F83 0.0385(18) 0.141(4) 0.051(2) 0.023(2) -0.0067(16) -0.023(2)
C88 0.067(2) 0.060(2) 0.0358(15) 0.0133(15) 0.0104(15) 0.0013(17)
F84A 0.078(3) 0.063(3) 0.037(2) 0.007(2) 0.008(2) 0.005(3)
F84B 0.062(3) 0.050(3) 0.030(2) 0.009(2) 0.012(2) -0.006(3)
F84C 0.071(3) 0.071(3) 0.040(2) 0.020(2) 0.012(2) -0.004(3)
F85A 0.063(3) 0.057(3) 0.035(2) 0.015(2) 0.011(2) 0.003(2)
F85B 0.071(3) 0.059(2) 0.038(2) 0.015(2) 0.009(3) 0.008(3)
F85C 0.075(3) 0.056(3) 0.036(2) 0.011(2) 0.005(2) 0.004(2)
F86A 0.067(3) 0.067(3) 0.041(2) 0.019(2) 0.006(2) -0.002(3)
F86B 0.065(3) 0.061(3) 0.035(2) 0.012(2) 0.008(2) 0.005(3)
F86C 0.072(3) 0.060(3) 0.034(2) 0.009(2) 0.009(2) 0.006(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N21 2.084(4) . ?
Rh1 N11 2.088(4) . ?
Rh1 C45 2.134(4) . ?
Rh1 C42 2.135(4) . ?
Rh1 C46 2.145(5) . ?
Rh1 C41 2.157(4) . ?
C1 O1 1.434(5) . ?
C1 C12 1.512(6) . ?
C1 C22 1.517(6) . ?
C1 C32 1.531(6) . ?
O1 H1 0.8400 . ?
N11 C12 1.337(5) . ?
N11 C15 1.385(5) . ?
C12 N13 1.355(5) . ?
N13 C14 1.372(5) . ?
N13 C16 1.466(6) . ?
C14 C15 1.337(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N21 C22 1.331(6) . ?
N21 C25 1.384(6) . ?
C22 N23 1.361(5) . ?
N23 C24 1.368(6) . ?
N23 C26 1.466(6) . ?
C24 C25 1.334(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N31 C32 1.311(6) . ?
N31 C35 1.383(7) . ?
C32 N33 1.353(6) . ?
N33 C34 1.372(6) . ?
N33 C36 1.447(6) . ?
C34 C35 1.339(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C42 1.368(8) . ?
C41 C48 1.507(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.516(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.455(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.518(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.370(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.508(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.433(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
B1 C81 1.635(6) . ?
B1 C51 1.637(6) . ?
B1 C61 1.639(6) . ?
B1 C71 1.646(6) . ?
C51 C56 1.403(6) . ?
C51 C52 1.408(6) . ?
C52 C53 1.368(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(6) . ?
C53 C57 1.497(6) . ?
C54 C55 1.372(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(6) . ?
C55 C58 1.513(5) . ?
C56 H56 0.9500 . ?
C57 F52 1.323(6) . ?
C57 F53 1.324(6) . ?
C57 F51 1.343(6) . ?
F54A F54B 0.569(14) . ?
F54A F54C 1.059(18) . ?
F54B F54C 0.51(2) . ?
F55A F55B 0.538(13) . ?
F55A F55C 1.068(17) . ?
F55B F55C 0.60(2) . ?
F56A F56B 0.521(12) . ?
F56A F56C 1.129(19) . ?
F56B F56C 0.64(2) . ?
C61 C62 1.379(6) . ?
C61 C66 1.402(6) . ?
C62 C63 1.412(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(6) . ?
C63 C67 1.484(6) . ?
C64 C65 1.383(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.397(6) . ?
C65 C68 1.491(6) . ?
C66 H66 0.9500 . ?
C67 F61C 1.310(4) . ?
C67 F63C 1.320(4) . ?
C67 F62B 1.330(4) . ?
C67 F63B 1.331(4) . ?
C67 F63A 1.333(4) . ?
C67 F61B 1.334(4) . ?
C67 F62A 1.337(4) . ?
C67 F62C 1.367(4) . ?
C67 F61A 1.380(4) . ?
F10 C68 1.325(6) . ?
F11 C68 1.332(5) . ?
F12 C68 1.315(5) . ?
F61A F61B 0.587(10) . ?
F61A F61C 1.164(10) . ?
F61B F61C 0.603(10) . ?
F62A F62B 0.691(10) . ?
F62A F62C 1.225(10) . ?
F62B F62C 0.560(9) . ?
F63A F63C 0.745(14) . ?
C71 C76 1.397(6) . ?
C71 C72 1.405(6) . ?
C72 C73 1.388(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(6) . ?
C73 C77 1.499(5) . ?
C74 C75 1.385(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(6) . ?
C75 C78 1.497(6) . ?
C76 H76 0.9500 . ?
C77 F73A 1.296(4) . ?
C77 F71C 1.321(4) . ?
C77 F71B 1.326(4) . ?
C77 F72B 1.333(4) . ?
C77 F72A 1.338(4) . ?
C77 F73C 1.339(4) . ?
C77 F73B 1.354(4) . ?
C77 F71A 1.357(4) . ?
C77 F72C 1.364(4) . ?
F74 C78 1.323(6) . ?
F75 C78 1.343(6) . ?
F76 C78 1.329(5) . ?
F71A F71B 0.636(9) . ?
F71A F71C 1.340(9) . ?
F71B F71C 0.745(9) . ?
F72A F72B 0.848(9) . ?
F72A F72C 1.454(9) . ?
F72B F72C 0.657(9) . ?
F73A F73B 0.664(9) . ?
F73A F73C 1.135(10) . ?
F73B F73C 0.589(10) . ?
C81 C86 1.396(6) . ?
C81 C82 1.408(6) . ?
C82 C83 1.390(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.380(7) . ?
C83 C87 1.496(6) . ?
C84 C85 1.380(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.392(6) . ?
C85 C88 1.508(6) . ?
C86 H86 0.9500 . ?
C87 F83 1.309(6) . ?
C87 F81 1.316(6) . ?
C87 F82 1.335(6) . ?
C88 F84A 1.315(4) . ?
C88 F84C 1.318(4) . ?
C88 F85B 1.318(4) . ?
C88 F86A 1.325(4) . ?
C88 F85C 1.337(4) . ?
C88 F86B 1.340(4) . ?
C88 F84B 1.358(4) . ?
C88 F86C 1.358(4) . ?
C88 F85A 1.373(4) . ?
F84A F84B 0.658(10) . ?
F84A F84C 1.210(10) . ?
F84B F84C 0.758(10) . ?
F85A F85B 0.701(10) . ?
F85A F85C 1.525(9) . ?
F85B F85C 0.879(9) . ?
F86A F86B 0.882(10) . ?
F86A F86C 1.453(9) . ?
F86B F86C 0.628(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
N21 Rh1 N11 86.23(14) . . ?
N21 Rh1 C45 90.22(16) . . ?
N11 Rh1 C45 157.46(18) . . ?
N21 Rh1 C42 156.77(18) . . ?
N11 Rh1 C42 92.92(17) . . ?
C45 Rh1 C42 81.71(18) . . ?
N21 Rh1 C46 95.05(17) . . ?
N11 Rh1 C46 165.17(18) . . ?
C45 Rh1 C46 37.4(2) . . ?
C42 Rh1 C46 91.7(2) . . ?
N21 Rh1 C41 166.04(18) . . ?
N11 Rh1 C41 95.15(16) . . ?
C45 Rh1 C41 93.62(18) . . ?
C42 Rh1 C41 37.2(2) . . ?
C46 Rh1 C41 80.13(19) . . ?
O1 C1 C12 107.4(3) . . ?
O1 C1 C22 105.9(3) . . ?
C12 C1 C22 114.5(3) . . ?
O1 C1 C32 106.0(3) . . ?
C12 C1 C32 109.8(3) . . ?
C22 C1 C32 112.7(4) . . ?
C1 O1 H1 109.5 . . ?
C12 N11 C15 106.0(4) . . ?
C12 N11 Rh1 127.1(3) . . ?
C15 N11 Rh1 126.5(3) . . ?
N11 C12 N13 109.9(4) . . ?
N11 C12 C1 128.8(4) . . ?
N13 C12 C1 121.4(4) . . ?
C12 N13 C14 107.5(4) . . ?
C12 N13 C16 129.0(4) . . ?
C14 N13 C16 123.4(4) . . ?
C15 C14 N13 107.1(4) . . ?
C15 C14 H14 126.5 . . ?
N13 C14 H14 126.5 . . ?
C14 C15 N11 109.5(4) . . ?
C14 C15 H15 125.2 . . ?
N11 C15 H15 125.2 . . ?
C22 N21 C25 106.0(4) . . ?
C22 N21 Rh1 126.9(3) . . ?
C25 N21 Rh1 125.8(3) . . ?
N21 C22 N23 110.0(4) . . ?
N21 C22 C1 128.5(4) . . ?
N23 C22 C1 121.5(4) . . ?
C22 N23 C24 107.0(4) . . ?
C22 N23 C26 129.8(4) . . ?
C24 N23 C26 123.2(4) . . ?
C25 C24 N23 107.5(4) . . ?
C25 C24 H24 126.2 . . ?
N23 C24 H24 126.2 . . ?
C24 C25 N21 109.4(4) . . ?
C24 C25 H25 125.3 . . ?
N21 C25 H25 125.3 . . ?
C32 N31 C35 104.0(4) . . ?
N31 C32 N33 113.1(4) . . ?
N31 C32 C1 120.3(4) . . ?
N33 C32 C1 126.6(4) . . ?
C32 N33 C34 105.5(4) . . ?
C32 N33 C36 129.5(4) . . ?
C34 N33 C36 125.0(4) . . ?
C35 C34 N33 106.9(5) . . ?
C35 C34 H34 126.5 . . ?
N33 C34 H34 126.5 . . ?
C34 C35 N31 110.5(5) . . ?
C34 C35 H35 124.8 . . ?
N31 C35 H35 124.8 . . ?
C42 C41 C48 126.5(5) . . ?
C42 C41 Rh1 70.5(3) . . ?
C48 C41 Rh1 111.1(3) . . ?
C42 C41 H41 116.8 . . ?
C48 C41 H41 116.8 . . ?
Rh1 C41 H41 88.3 . . ?
C41 C42 C43 124.5(6) . . ?
C41 C42 Rh1 72.3(3) . . ?
C43 C42 Rh1 111.3(3) . . ?
C41 C42 H42 117.7 . . ?
C43 C42 H42 117.7 . . ?
Rh1 C42 H42 86.4 . . ?
C44 C43 C42 116.4(5) . . ?
C44 C43 H43A 108.2 . . ?
C42 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C42 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 C45 115.2(5) . . ?
C43 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
C43 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C46 C45 C44 127.0(5) . . ?
C46 C45 Rh1 71.8(3) . . ?
C44 C45 Rh1 110.4(4) . . ?
C46 C45 H45 116.5 . . ?
C44 C45 H45 116.5 . . ?
Rh1 C45 H45 87.7 . . ?
C45 C46 C47 122.9(6) . . ?
C45 C46 Rh1 70.9(3) . . ?
C47 C46 Rh1 113.1(4) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 H46 118.6 . . ?
Rh1 C46 H46 86.1 . . ?
C48 C47 C46 115.5(5) . . ?
C48 C47 H47A 108.4 . . ?
C46 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C41 116.1(5) . . ?
C47 C48 H48A 108.3 . . ?
C41 C48 H48A 108.3 . . ?
C47 C48 H48B 108.3 . . ?
C41 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C81 B1 C51 110.4(3) . . ?
C81 B1 C61 105.1(3) . . ?
C51 B1 C61 114.0(3) . . ?
C81 B1 C71 112.6(3) . . ?
C51 B1 C71 103.5(3) . . ?
C61 B1 C71 111.4(3) . . ?
C56 C51 C52 114.8(4) . . ?
C56 C51 B1 124.8(4) . . ?
C52 C51 B1 120.2(4) . . ?
C53 C52 C51 123.1(4) . . ?
C53 C52 H52 118.5 . . ?
C51 C52 H52 118.5 . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 C57 121.1(4) . . ?
C54 C53 C57 118.1(4) . . ?
C55 C54 C53 118.1(4) . . ?
C55 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
C54 C55 C56 121.0(4) . . ?
C54 C55 C58 119.5(4) . . ?
C56 C55 C58 119.5(4) . . ?
C55 C56 C51 122.2(4) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
F52 C57 F53 106.8(4) . . ?
F52 C57 F51 104.9(4) . . ?
F53 C57 F51 107.3(4) . . ?
F52 C57 C53 112.5(4) . . ?
F53 C57 C53 112.9(4) . . ?
F51 C57 C53 112.0(4) . . ?
F54B F54A F54C 11.3(8) . . ?
F54C F54B F54A 156.2(13) . . ?
F54B F54C F54A 12.5(7) . . ?
F55B F55A F55C 21.0(18) . . ?
F55A F55B F55C 140(3) . . ?
F55B F55C F55A 18.8(16) . . ?
F56B F56A F56C 14.8(11) . . ?
F56A F56B F56C 153.1(18) . . ?
F56B F56C F56A 12.0(8) . . ?
C62 C61 C66 115.6(4) . . ?
C62 C61 B1 122.0(4) . . ?
C66 C61 B1 122.3(4) . . ?
C61 C62 C63 122.8(4) . . ?
C61 C62 H62 118.6 . . ?
C63 C62 H62 118.6 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 C67 121.4(4) . . ?
C62 C63 C67 118.7(4) . . ?
C65 C64 C63 118.7(4) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C65 C66 120.3(4) . . ?
C64 C65 C68 119.7(4) . . ?
C66 C65 C68 119.9(4) . . ?
C65 C66 C61 122.5(4) . . ?
C65 C66 H66 118.7 . . ?
C61 C66 H66 118.7 . . ?
F61C C67 F63C 110.2(4) . . ?
F61C C67 F62B 81.8(5) . . ?
F63C C67 F62B 115.7(9) . . ?
F61C C67 F63B 123.4(8) . . ?
F63C C67 F63B 15.7(7) . . ?
F62B C67 F63B 106.9(4) . . ?
F61C C67 F63A 122.4(7) . . ?
F63C C67 F63A 32.6(6) . . ?
F62B C67 F63A 86.4(6) . . ?
F63B C67 F63A 20.5(6) . . ?
F61C C67 F61B 26.3(4) . . ?
F63C C67 F61B 92.3(7) . . ?
F62B C67 F61B 107.1(4) . . ?
F63B C67 F61B 107.6(4) . . ?
F63A C67 F61B 115.9(8) . . ?
F61C C67 F62A 52.3(5) . . ?
F63C C67 F62A 125.9(7) . . ?
F62B C67 F62A 30.0(4) . . ?
F63B C67 F62A 124.9(7) . . ?
F63A C67 F62A 106.6(4) . . ?
F61B C67 F62A 78.3(4) . . ?
F61C C67 F62C 105.7(4) . . ?
F63C C67 F62C 105.0(4) . . ?
F62B C67 F62C 23.9(4) . . ?
F63B C67 F62C 92.2(7) . . ?
F63A C67 F62C 72.5(6) . . ?
F61B C67 F62C 130.5(5) . . ?
F62A C67 F62C 53.9(5) . . ?
F61C C67 F61A 51.2(5) . . ?
F63C C67 F61A 73.5(6) . . ?
F62B C67 F61A 129.9(5) . . ?
F63B C67 F61A 89.1(6) . . ?
F63A C67 F61A 103.3(4) . . ?
F61B C67 F61A 24.9(4) . . ?
F62A C67 F61A 102.5(4) . . ?
F62C C67 F61A 150.8(5) . . ?
F61C C67 C63 117.8(5) . . ?
F63C C67 C63 114.4(6) . . ?
F62B C67 C63 113.1(5) . . ?
F63B C67 C63 109.6(6) . . ?
F63A C67 C63 118.7(5) . . ?
F61B C67 C63 112.3(5) . . ?
F62A C67 C63 118.5(5) . . ?
F62C C67 C63 102.1(5) . . ?
F61A C67 C63 104.8(5) . . ?
F12 C68 F10 105.5(4) . . ?
F12 C68 F11 106.2(4) . . ?
F10 C68 F11 106.4(4) . . ?
F12 C68 C65 113.8(4) . . ?
F10 C68 C65 112.9(4) . . ?
F11 C68 C65 111.4(4) . . ?
F61B F61A F61C 12.1(5) . . ?
F61B F61A C67 73.1(5) . . ?
F61C F61A C67 61.3(3) . . ?
F61A F61B F61C 156.1(10) . . ?
F61A F61B C67 82.0(6) . . ?
F61C F61B C67 74.6(5) . . ?
F61B F61C F61A 11.8(6) . . ?
F61B F61C C67 79.0(6) . . ?
F61A F61C C67 67.5(4) . . ?
F62B F62A F62C 10.4(6) . . ?
F62B F62A C67 74.4(5) . . ?
F62C F62A C67 64.3(3) . . ?
F62C F62B F62A 156.6(12) . . ?
F62C F62B C67 81.8(6) . . ?
F62A F62B C67 75.6(5) . . ?
F62B F62C F62A 12.9(7) . . ?
F62B F62C C67 74.3(6) . . ?
F62A F62C C67 61.8(3) . . ?
F63C F63A C67 72.8(5) . . ?
F63A F63C C67 74.6(5) . . ?
C76 C71 C72 115.3(4) . . ?
C76 C71 B1 123.3(4) . . ?
C72 C71 B1 121.0(4) . . ?
C73 C72 C71 122.8(4) . . ?
C73 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
C74 C73 C72 120.2(4) . . ?
C74 C73 C77 120.2(4) . . ?
C72 C73 C77 119.6(4) . . ?
C73 C74 C75 118.8(4) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C74 C75 C76 120.4(4) . . ?
C74 C75 C78 120.0(4) . . ?
C76 C75 C78 119.5(4) . . ?
C75 C76 C71 122.4(4) . . ?
C75 C76 H76 118.8 . . ?
C71 C76 H76 118.8 . . ?
F73A C77 F71C 126.7(6) . . ?
F73A C77 F71B 121.6(6) . . ?
F71C C77 F71B 32.7(4) . . ?
F73A C77 F72B 76.6(5) . . ?
F71C C77 F72B 78.1(4) . . ?
F71B C77 F72B 107.9(4) . . ?
F73A C77 F72A 110.0(4) . . ?
F71C C77 F72A 44.4(4) . . ?
F71B C77 F72A 76.9(4) . . ?
F72B C77 F72A 37.0(4) . . ?
F73A C77 F73C 51.0(5) . . ?
F71C C77 F73C 107.7(4) . . ?
F71B C77 F73C 81.6(5) . . ?
F72B C77 F73C 119.2(6) . . ?
F72A C77 F73C 133.7(6) . . ?
F73A C77 F73B 28.9(4) . . ?
F71C C77 F73B 127.7(6) . . ?
F71B C77 F73B 106.1(4) . . ?
F72B C77 F73B 104.8(4) . . ?
F72A C77 F73B 134.0(5) . . ?
F73C C77 F73B 25.3(4) . . ?
F73A C77 F71A 107.4(4) . . ?
F71C C77 F71A 60.0(4) . . ?
F71B C77 F71A 27.4(4) . . ?
F72B C77 F71A 130.7(5) . . ?
F72A C77 F71A 104.0(4) . . ?
F73C C77 F71A 58.9(5) . . ?
F73B C77 F71A 84.2(5) . . ?
F73A C77 F72C 53.6(5) . . ?
F71C C77 F72C 105.3(4) . . ?
F71B C77 F72C 131.7(5) . . ?
F72B C77 F72C 28.2(4) . . ?
F72A C77 F72C 65.1(4) . . ?
F73C C77 F72C 103.4(4) . . ?
F73B C77 F72C 82.4(5) . . ?
F71A C77 F72C 145.3(6) . . ?
F73A C77 C73 117.8(5) . . ?
F71C C77 C73 115.3(5) . . ?
F71B C77 C73 112.0(5) . . ?
F72B C77 C73 115.3(5) . . ?
F72A C77 C73 110.7(4) . . ?
F73C C77 C73 115.3(5) . . ?
F73B C77 C73 110.1(4) . . ?
F71A C77 C73 105.9(5) . . ?
F72C C77 C73 108.8(4) . . ?
F74 C78 F76 106.3(4) . . ?
F74 C78 F75 106.6(4) . . ?
F76 C78 F75 105.9(4) . . ?
F74 C78 C75 111.8(4) . . ?
F76 C78 C75 112.6(4) . . ?
F75 C78 C75 113.1(4) . . ?
F71B F71A F71C 15.2(4) . . ?
F71B F71A C77 73.5(5) . . ?
F71C F71A C77 58.6(3) . . ?
F71A F71B F71C 151.9(8) . . ?
F71A F71B C77 79.1(5) . . ?
F71C F71B C77 73.3(4) . . ?
F71B F71C C77 74.0(4) . . ?
F71B F71C F71A 12.9(4) . . ?
C77 F71C F71A 61.3(3) . . ?
F72B F72A C77 71.2(4) . . ?
F72B F72A F72C 13.2(4) . . ?
C77 F72A F72C 58.3(3) . . ?
F72C F72B F72A 149.7(9) . . ?
F72C F72B C77 78.5(5) . . ?
F72A F72B C77 71.8(4) . . ?
F72B F72C C77 73.3(5) . . ?
F72B F72C F72A 17.1(5) . . ?
C77 F72C F72A 56.6(3) . . ?
F73B F73A F73C 23.5(9) . . ?
F73B F73A C77 80.4(5) . . ?
F73C F73A C77 66.4(4) . . ?
F73C F73B F73A 129.7(16) . . ?
F73C F73B C77 75.9(5) . . ?
F73A F73B C77 70.7(5) . . ?
F73B F73C F73A 26.8(9) . . ?
F73B F73C C77 78.8(6) . . ?
F73A F73C C77 62.6(3) . . ?
C86 C81 C82 115.4(4) . . ?
C86 C81 B1 122.0(4) . . ?
C82 C81 B1 122.3(4) . . ?
C83 C82 C81 122.2(4) . . ?
C83 C82 H82 118.9 . . ?
C81 C82 H82 118.9 . . ?
C84 C83 C82 120.7(4) . . ?
C84 C83 C87 119.1(4) . . ?
C82 C83 C87 120.1(4) . . ?
C85 C84 C83 118.6(4) . . ?
C85 C84 H84 120.7 . . ?
C83 C84 H84 120.7 . . ?
C84 C85 C86 120.6(4) . . ?
C84 C85 C88 119.4(4) . . ?
C86 C85 C88 120.0(4) . . ?
C85 C86 C81 122.5(4) . . ?
C85 C86 H86 118.8 . . ?
C81 C86 H86 118.8 . . ?
F83 C87 F81 108.5(5) . . ?
F83 C87 F82 105.3(4) . . ?
F81 C87 F82 102.1(4) . . ?
F83 C87 C83 114.5(4) . . ?
F81 C87 C83 113.2(4) . . ?
F82 C87 C83 112.3(4) . . ?
F84A C88 F84C 54.7(5) . . ?
F84A C88 F85B 119.3(7) . . ?
F84C C88 F85B 73.3(5) . . ?
F84A C88 F86A 109.5(4) . . ?
F84C C88 F86A 125.0(6) . . ?
F85B C88 F86A 74.6(5) . . ?
F84A C88 F85C 133.0(6) . . ?
F84C C88 F85C 108.3(4) . . ?
F85B C88 F85C 38.7(4) . . ?
F86A C88 F85C 39.2(4) . . ?
F84A C88 F86B 76.4(5) . . ?
F84C C88 F86B 118.1(6) . . ?
F85B C88 F86B 107.9(4) . . ?
F86A C88 F86B 38.6(4) . . ?
F85C C88 F86B 77.3(5) . . ?
F84A C88 F84B 28.4(4) . . ?
F84C C88 F84B 32.9(4) . . ?
F85B C88 F84B 106.0(4) . . ?
F86A C88 F84B 133.3(6) . . ?
F85C C88 F84B 137.7(5) . . ?
F86B C88 F84B 104.5(4) . . ?
F84A C88 F86C 54.2(5) . . ?
F84C C88 F86C 105.7(4) . . ?
F85B C88 F86C 129.9(6) . . ?
F86A C88 F86C 65.5(5) . . ?
F85C C88 F86C 104.0(4) . . ?
F86B C88 F86C 26.9(4) . . ?
F84B C88 F86C 82.4(5) . . ?
F84A C88 F85A 104.5(4) . . ?
F84C C88 F85A 50.5(5) . . ?
F85B C88 F85A 30.1(4) . . ?
F86A C88 F85A 104.4(4) . . ?
F85C C88 F85A 68.5(5) . . ?
F86B C88 F85A 133.1(5) . . ?
F84B C88 F85A 82.3(5) . . ?
F86C C88 F85A 144.7(6) . . ?
F84A C88 C85 116.6(5) . . ?
F84C C88 C85 119.6(5) . . ?
F85B C88 C85 115.1(5) . . ?
F86A C88 C85 114.2(5) . . ?
F85C C88 C85 109.6(5) . . ?
F86B C88 C85 114.9(5) . . ?
F84B C88 C85 107.5(5) . . ?
F86C C88 C85 108.4(5) . . ?
F85A C88 C85 106.4(5) . . ?
F84B F84A F84C 33.9(9) . . ?
F84B F84A C88 79.4(5) . . ?
F84C F84A C88 62.8(3) . . ?
F84A F84B F84C 117.2(15) . . ?
F84A F84B C88 72.2(5) . . ?
F84C F84B C88 70.7(4) . . ?
F84B F84C F84A 28.9(8) . . ?
F84B F84C C88 76.5(5) . . ?
F84A F84C C88 62.5(3) . . ?
F85B F85A C88 70.6(4) . . ?
F85B F85A F85C 17.1(6) . . ?
C88 F85A F85C 54.7(3) . . ?
F85A F85B F85C 149.4(10) . . ?
F85A F85B C88 79.2(5) . . ?
F85C F85B C88 71.8(4) . . ?
F85B F85C C88 69.5(4) . . ?
F85B F85C F85A 13.5(5) . . ?
C88 F85C F85A 56.9(3) . . ?
F86B F86A C88 71.6(4) . . ?
F86B F86A F86C 13.3(4) . . ?
C88 F86A F86C 58.3(3) . . ?
F86C F86B F86A 148.0(8) . . ?
F86C F86B C88 78.2(6) . . ?
F86A F86B C88 69.8(4) . . ?
F86B F86C C88 74.9(5) . . ?
F86B F86C F86A 18.8(5) . . ?
C88 F86C F86A 56.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.090

# Attachment '4b.cif'

data_4b
_database_code_depnum_ccdc_archive 'CCDC 782086'
#TrackingRef '4b.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H35 B F24 N7 Rh'
_chemical_formula_weight         1363.62

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.6013(8)
_cell_length_b                   12.8203(8)
_cell_length_c                   18.6347(12)
_cell_angle_alpha                76.517(3)
_cell_angle_beta                 70.710(3)
_cell_angle_gamma                81.166(3)
_cell_volume                     2753.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5429
_cell_measurement_theta_min      2.274
_cell_measurement_theta_max      23.176

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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 kappa APEXII CCD Area Detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34509
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9605
_reflns_number_gt                6174
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_cell_refinement       
;
APEX2(Bruker, 2007, Bruker AXS Inc.,Madison, USA)
;
_computing_data_reduction        
;
APEX2(Bruker, 2007, Bruker AXS Inc., Madison, USA)
;
_computing_structure_solution    'SHELXS-97. Sheldrick, G. M. (2008)'
_computing_structure_refinement  'SHELXL-97. Sheldrick, G. M. (2008)'
_computing_molecular_graphics    'SHELXTL-Plus. Sheldrick, G. M. (2008)'

_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.

Three of the CF3 groups revealed orientational disorder. In order to maintain
their geometries and to restrain their anisotropic thermal parameters, commands
DFIX (36 parameters), DELU (36 parameters) and SIMU (108 parameters) were used.
;

_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^)+(0.1000P)^2^+0.5937P] 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         9605
_refine_ls_number_parameters     883
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2188
_refine_ls_wR_factor_gt          0.1890
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_restrained_S_all      1.270
_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 0.59197(5) 0.95757(5) 0.68904(4) 0.0221(2) Uani 0.85 1 d P . .
C2 C 0.7705(6) 1.1126(6) 0.8293(5) 0.0395(19) Uani 1 1 d . . .
C3 C 0.7652(7) 1.0768(6) 0.9098(5) 0.047(2) Uani 1 1 d . . .
H3 H 0.7259 1.0164 0.9412 0.056 Uiso 1 1 calc R . .
C4 C 0.8190(9) 1.1337(7) 0.9385(5) 0.064(3) Uani 1 1 d . . .
H4 H 0.8186 1.1112 0.9909 0.077 Uiso 1 1 calc R . .
C5 C 0.8725(8) 1.2203(7) 0.8952(5) 0.059(2) Uani 1 1 d . . .
H5 H 0.9105 1.2565 0.9174 0.071 Uiso 1 1 calc R . .
C6 C 0.8742(7) 1.2585(6) 0.8197(5) 0.051(2) Uani 1 1 d . . .
H6 H 0.9098 1.3221 0.7908 0.061 Uiso 1 1 calc R . .
C7 C 0.8219(6) 1.2016(6) 0.7854(4) 0.0382(18) Uani 1 1 d . . .
N1 N 0.8270(6) 1.2418(6) 0.7091(4) 0.059(2) Uani 1 1 d . . .
H1A H 0.7953 1.2092 0.6858 0.071 Uiso 1 1 calc R . .
H1B H 0.8618 1.3001 0.6838 0.071 Uiso 1 1 calc R . .
N11 N 0.7547(5) 0.9477(5) 0.6925(3) 0.0376(15) Uani 1 1 d . . .
N12 N 0.7903(5) 1.0052(5) 0.7319(4) 0.0378(15) Uani 1 1 d . . .
C13 C 0.9024(6) 0.9877(7) 0.7204(5) 0.054(2) Uani 1 1 d . . .
H13 H 0.9459 1.0186 0.7418 0.065 Uiso 1 1 calc R . .
C14 C 0.9397(7) 0.9173(9) 0.6722(6) 0.077(3) Uani 1 1 d . . .
H14 H 1.0149 0.8865 0.6543 0.093 Uiso 1 1 calc R . .
C15 C 0.8487(7) 0.8984(8) 0.6542(5) 0.062(3) Uani 1 1 d . . .
H15 H 0.8527 0.8550 0.6183 0.074 Uiso 1 1 calc R . .
N21 N 0.5602(4) 1.0935(5) 0.7341(3) 0.0388(16) Uani 1 1 d . . .
N22 N 0.6185(5) 1.1233(4) 0.7734(3) 0.0346(14) Uani 1 1 d . . .
C23 C 0.5686(6) 1.2122(6) 0.8032(5) 0.046(2) Uani 1 1 d . . .
H23 H 0.5916 1.2449 0.8359 0.055 Uiso 1 1 calc R . .
C24 C 0.4786(7) 1.2443(6) 0.7761(5) 0.052(2) Uani 1 1 d . . .
H24 H 0.4264 1.3050 0.7860 0.062 Uiso 1 1 calc R . .
C25 C 0.4766(6) 1.1727(6) 0.7317(5) 0.045(2) Uani 1 1 d . . .
H25 H 0.4244 1.1783 0.7038 0.054 Uiso 1 1 calc R . .
C33 C 0.5264(8) 0.8677(7) 0.9472(5) 0.068(3) Uani 1 1 d . . .
H33 H 0.4587 0.8480 0.9871 0.082 Uiso 1 1 calc R . .
C34 C 0.6286(9) 0.8033(7) 0.9252(6) 0.070(3) Uani 1 1 d . . .
H34 H 0.6411 0.7299 0.9480 0.084 Uiso 1 1 calc R . .
C35 C 0.7058(6) 0.8607(6) 0.8672(5) 0.045(2) Uani 1 1 d . . .
H35 H 0.7813 0.8373 0.8417 0.054 Uiso 1 1 calc R . .
C41 C 0.4218(6) 0.9210(7) 0.7212(5) 0.043(2) Uani 1 1 d . . .
H41 H 0.3902 0.9530 0.7656 0.052 Uiso 1 1 calc R . .
C42 C 0.4557(7) 0.9768(7) 0.6441(5) 0.051(2) Uani 1 1 d . . .
H42 H 0.4516 1.0524 0.6256 0.062 Uiso 1 1 calc R . .
C43 C 0.5010(8) 0.8877(7) 0.5962(5) 0.059(2) Uani 1 1 d . . .
H43 H 0.5077 0.9060 0.5398 0.071 Uiso 1 1 calc R . .
C44 C 0.6071(7) 0.8464(7) 0.6194(5) 0.049(2) Uani 1 1 d . . .
H44 H 0.6827 0.8547 0.5873 0.059 Uiso 1 1 calc R . .
C45 C 0.5741(7) 0.7969(6) 0.6926(6) 0.049(2) Uani 1 1 d . . .
H45 H 0.6223 0.7614 0.7224 0.059 Uiso 1 1 calc R . .
C46 C 0.4430(7) 0.8064(7) 0.7219(6) 0.056(2) Uani 1 1 d . . .
H46 H 0.4049 0.7562 0.7704 0.067 Uiso 1 1 calc R . .
C47 C 0.4212(8) 0.8012(7) 0.6494(6) 0.064(3) Uani 1 1 d . . .
H47A H 0.3415 0.8223 0.6515 0.077 Uiso 1 1 calc R . .
H47B H 0.4448 0.7296 0.6350 0.077 Uiso 1 1 calc R . .
B1 B 0.1927(5) 0.5045(5) 0.7319(4) 0.0182(15) Uani 1 1 d . . .
C51 C 0.1074(5) 0.5598(5) 0.8033(3) 0.0177(13) Uani 1 1 d . . .
C52 C 0.1250(5) 0.6620(5) 0.8075(3) 0.0205(14) Uani 1 1 d . . .
H52 H 0.1903 0.6943 0.7721 0.025 Uiso 1 1 calc R . .
C53 C 0.0520(5) 0.7184(5) 0.8604(4) 0.0233(15) Uani 1 1 d . A .
C54 C -0.0439(5) 0.6758(5) 0.9128(4) 0.0286(16) Uani 1 1 d . . .
H54 H -0.0950 0.7154 0.9491 0.034 Uiso 1 1 calc R . .
C55 C -0.0637(5) 0.5744(5) 0.9111(3) 0.0210(14) Uani 1 1 d . . .
C56 C 0.0113(5) 0.5168(5) 0.8563(3) 0.0190(14) Uani 1 1 d . . .
H56 H -0.0046 0.4470 0.8556 0.023 Uiso 1 1 calc R . .
C57 C 0.0791(4) 0.8283(4) 0.8608(3) 0.0504(12) Uani 1 1 d DU . .
F1A F 0.1479(6) 0.8765(8) 0.7942(4) 0.054(2) Uani 0.50 1 d PDU A 1
F2A F 0.1222(7) 0.8278(8) 0.9167(4) 0.0601(18) Uani 0.50 1 d PDU A 1
F3A F -0.0169(5) 0.8936(7) 0.8740(5) 0.0488(18) Uani 0.50 1 d PDU A 1
F1B F 0.1735(5) 0.8186(7) 0.8819(5) 0.0518(17) Uani 0.50 1 d PDU A 2
F2B F 0.0013(6) 0.8841(7) 0.9082(5) 0.066(2) Uani 0.50 1 d PDU A 2
F3B F 0.1041(7) 0.8903(8) 0.7901(3) 0.0522(19) Uani 0.50 1 d PDU A 2
C58 C -0.1685(5) 0.5239(6) 0.9653(4) 0.0291(16) Uani 1 1 d . . .
F4 F -0.2218(4) 0.5786(4) 1.0224(3) 0.0624(14) Uani 1 1 d . . .
F5 F -0.1475(3) 0.4239(3) 1.0002(3) 0.0589(14) Uani 1 1 d . . .
F6 F -0.2433(3) 0.5217(4) 0.9305(3) 0.0603(14) Uani 1 1 d . . .
C61 C 0.1805(5) 0.3762(5) 0.7433(3) 0.0190(14) Uani 1 1 d . . .
C62 C 0.1840(5) 0.3067(5) 0.8136(4) 0.0225(14) Uani 1 1 d . . .
H62 H 0.1860 0.3367 0.8551 0.027 Uiso 1 1 calc R . .
C63 C 0.1848(5) 0.1963(5) 0.8237(4) 0.0262(15) Uani 1 1 d . . .
C64 C 0.1810(5) 0.1491(5) 0.7651(4) 0.0295(16) Uani 1 1 d . . .
H64 H 0.1791 0.0734 0.7729 0.035 Uiso 1 1 calc R . .
C65 C 0.1799(5) 0.2147(5) 0.6945(4) 0.0237(15) Uani 1 1 d . . .
C66 C 0.1803(5) 0.3257(5) 0.6848(4) 0.0198(14) Uani 1 1 d . . .
H66 H 0.1805 0.3691 0.6358 0.024 Uiso 1 1 calc R . .
C67 C 0.1899(7) 0.1256(6) 0.8981(4) 0.0403(19) Uani 1 1 d . . .
F7 F 0.2079(6) 0.1745(4) 0.9461(3) 0.0800(19) Uani 1 1 d . . .
F8 F 0.0968(4) 0.0765(5) 0.9369(3) 0.087(2) Uani 1 1 d . . .
F9 F 0.2691(4) 0.0449(4) 0.8886(3) 0.0623(15) Uani 1 1 d . . .
C68 C 0.1778(6) 0.1675(6) 0.6290(4) 0.0357(18) Uani 1 1 d . . .
F10 F 0.1759(4) 0.0609(3) 0.6464(3) 0.0575(13) Uani 1 1 d . . .
F11 F 0.2674(4) 0.1896(4) 0.5676(3) 0.0655(15) Uani 1 1 d . . .
F12 F 0.0887(4) 0.2046(4) 0.6051(3) 0.0669(15) Uani 1 1 d . . .
C71 C 0.1550(5) 0.5741(5) 0.6564(3) 0.0178(13) Uani 1 1 d . . .
C72 C 0.0528(5) 0.5556(5) 0.6494(4) 0.0253(15) Uani 1 1 d . . .
H72 H 0.0109 0.4996 0.6854 0.030 Uiso 1 1 calc R . .
C73 C 0.0106(5) 0.6173(5) 0.5908(4) 0.0283(16) Uani 1 1 d . B .
C74 C 0.0672(5) 0.7012(5) 0.5395(4) 0.0272(16) Uani 1 1 d . . .
H74 H 0.0388 0.7434 0.4996 0.033 Uiso 1 1 calc R . .
C75 C 0.1667(5) 0.7228(5) 0.5472(4) 0.0222(14) Uani 1 1 d . C .
C76 C 0.2099(5) 0.6594(5) 0.6038(3) 0.0192(14) Uani 1 1 d . . .
H76 H 0.2796 0.6749 0.6068 0.023 Uiso 1 1 calc R . .
C77 C -0.0979(4) 0.5907(4) 0.5842(3) 0.0561(13) Uani 1 1 d DU . .
F13A F -0.1456(7) 0.5066(5) 0.6344(5) 0.064(2) Uani 0.50 1 d PDU B 1
F14A F -0.0814(8) 0.5722(7) 0.5132(3) 0.0588(19) Uani 0.50 1 d PDU B 1
F15A F -0.1751(6) 0.6752(5) 0.5909(5) 0.0578(19) Uani 0.50 1 d PDU B 1
F13B F -0.1065(7) 0.4840(4) 0.6053(5) 0.058(2) Uani 0.50 1 d PDU B 2
F14B F -0.1093(8) 0.6193(7) 0.5140(3) 0.064(2) Uani 0.50 1 d PDU B 2
F15B F -0.1868(7) 0.6352(7) 0.6326(5) 0.071(2) Uani 0.50 1 d PDU B 2
C78 C 0.2280(4) 0.8179(4) 0.4934(3) 0.0431(11) Uani 1 1 d DU . .
F16A F 0.2048(7) 0.8477(7) 0.4263(4) 0.0492(17) Uani 0.50 1 d PDU C 1
F17A F 0.2029(7) 0.9048(6) 0.5259(4) 0.0480(18) Uani 0.50 1 d PDU C 1
F18A F 0.3398(4) 0.7972(7) 0.4756(5) 0.0444(18) Uani 0.50 1 d PDU C 1
F16B F 0.1675(7) 0.9110(6) 0.5032(5) 0.056(2) Uani 0.50 1 d PDU C 2
F17B F 0.3281(5) 0.8255(8) 0.5007(5) 0.0487(18) Uani 0.50 1 d PDU C 2
F18B F 0.2469(7) 0.8104(7) 0.4199(3) 0.0517(18) Uani 0.50 1 d PDU C 2
C81 C 0.3246(4) 0.5116(4) 0.7227(3) 0.0154(13) Uani 1 1 d . . .
C82 C 0.4105(5) 0.4951(5) 0.6554(4) 0.0197(14) Uani 1 1 d . . .
H82 H 0.3900 0.4860 0.6127 0.024 Uiso 1 1 calc R . .
C83 C 0.5233(5) 0.4915(5) 0.6476(4) 0.0236(15) Uani 1 1 d . . .
C84 C 0.5571(5) 0.5017(5) 0.7095(4) 0.0247(15) Uani 1 1 d . . .
H84 H 0.6348 0.4991 0.7049 0.030 Uiso 1 1 calc R . .
C85 C 0.4747(5) 0.5155(5) 0.7776(4) 0.0226(14) Uani 1 1 d . . .
C86 C 0.3612(5) 0.5206(5) 0.7844(4) 0.0199(14) Uani 1 1 d . . .
H86 H 0.3066 0.5305 0.8321 0.024 Uiso 1 1 calc R . .
C87 C 0.6109(5) 0.4724(6) 0.5741(4) 0.0319(17) Uani 1 1 d . . .
F19 F 0.5017(5) 0.4247(4) 0.8948(3) 0.0718(16) Uani 1 1 d . . .
F20 F 0.4430(5) 0.5866(4) 0.8888(3) 0.0704(16) Uani 1 1 d . . .
F21 F 0.6117(4) 0.5482(6) 0.8283(3) 0.095(2) Uani 1 1 d . . .
C88 C 0.5087(6) 0.5189(6) 0.8467(4) 0.0383(18) Uani 1 1 d . . .
F22 F 0.7048(3) 0.4205(5) 0.5856(3) 0.0666(16) Uani 1 1 d . . .
F23 F 0.6409(4) 0.5648(4) 0.5246(3) 0.0748(16) Uani 1 1 d . . .
F24 F 0.5760(3) 0.4165(4) 0.5357(2) 0.0455(11) Uani 1 1 d . . .
N31 N 0.6519(5) 0.9591(5) 0.8535(4) 0.0403(16) Uani 1 1 d . . .
N32 N 0.5462(7) 0.9618(7) 0.8997(5) 0.080(3) Uani 1 1 d . . .
Rh2 Rh 0.6540(4) 1.0617(3) 0.8479(3) 0.0336(10) Uani 0.15 1 d P . .
C1 C 0.7076(7) 1.0510(6) 0.7993(5) 0.0357(18) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0225(3) 0.0187(3) 0.0275(4) -0.0070(3) -0.0096(3) -0.0011(2)
C2 0.036(4) 0.036(4) 0.055(5) -0.022(4) -0.017(4) -0.003(3)
C3 0.072(6) 0.040(5) 0.046(5) -0.004(4) -0.045(5) -0.004(4)
C4 0.111(8) 0.045(5) 0.054(6) -0.006(5) -0.048(6) -0.013(5)
C5 0.078(6) 0.058(6) 0.058(6) 0.001(5) -0.048(5) -0.015(5)
C6 0.055(5) 0.037(5) 0.068(6) -0.007(4) -0.024(5) -0.014(4)
C7 0.043(4) 0.038(4) 0.036(5) -0.005(4) -0.016(4) -0.005(4)
N1 0.080(5) 0.059(5) 0.047(5) -0.002(4) -0.024(4) -0.034(4)
N11 0.036(3) 0.045(4) 0.043(4) -0.031(3) -0.018(3) 0.011(3)
N12 0.032(3) 0.036(4) 0.045(4) -0.013(3) -0.010(3) -0.001(3)
C13 0.023(4) 0.065(6) 0.078(7) -0.032(5) -0.011(4) 0.004(4)
C14 0.033(5) 0.122(9) 0.101(8) -0.090(8) -0.012(5) 0.009(5)
C15 0.044(5) 0.070(6) 0.070(6) -0.041(5) -0.008(5) 0.019(5)
N21 0.019(3) 0.051(4) 0.041(4) -0.005(3) -0.010(3) 0.008(3)
N22 0.045(4) 0.023(3) 0.035(4) -0.010(3) -0.014(3) 0.007(3)
C23 0.048(5) 0.030(4) 0.062(6) -0.016(4) -0.016(4) 0.001(4)
C24 0.044(5) 0.033(4) 0.091(7) -0.011(5) -0.040(5) 0.005(4)
C25 0.035(4) 0.033(4) 0.077(6) -0.025(4) -0.026(4) 0.013(3)
C33 0.066(6) 0.050(6) 0.057(6) 0.014(5) 0.001(5) 0.005(5)
C34 0.088(7) 0.041(5) 0.068(7) 0.006(5) -0.014(6) -0.015(5)
C35 0.035(4) 0.032(4) 0.057(5) 0.003(4) -0.009(4) 0.003(3)
C41 0.040(4) 0.053(5) 0.044(5) -0.019(4) -0.018(4) 0.001(4)
C42 0.062(5) 0.038(5) 0.065(6) -0.017(4) -0.033(5) 0.005(4)
C43 0.072(6) 0.069(6) 0.054(6) -0.025(5) -0.039(5) 0.002(5)
C44 0.048(5) 0.053(5) 0.060(6) -0.032(5) -0.023(5) 0.002(4)
C45 0.045(5) 0.039(5) 0.076(7) -0.020(5) -0.032(5) -0.002(4)
C46 0.053(5) 0.051(5) 0.065(6) -0.006(5) -0.019(5) -0.013(4)
C47 0.071(6) 0.042(5) 0.092(8) -0.007(5) -0.044(6) -0.010(5)
B1 0.015(3) 0.013(3) 0.025(4) -0.005(3) -0.006(3) 0.002(3)
C51 0.014(3) 0.016(3) 0.021(3) -0.005(3) -0.005(3) 0.006(2)
C52 0.018(3) 0.021(3) 0.020(3) -0.005(3) -0.001(3) -0.003(3)
C53 0.022(3) 0.020(3) 0.026(4) -0.007(3) -0.004(3) -0.001(3)
C54 0.029(4) 0.027(4) 0.027(4) -0.011(3) -0.005(3) 0.007(3)
C55 0.020(3) 0.021(3) 0.020(3) -0.004(3) -0.004(3) 0.002(3)
C56 0.022(3) 0.015(3) 0.022(3) -0.003(3) -0.011(3) -0.001(3)
C57 0.059(3) 0.029(2) 0.067(3) -0.024(2) -0.016(2) 0.000(2)
F1A 0.060(4) 0.028(4) 0.074(3) -0.020(3) -0.012(3) -0.005(3)
F2A 0.075(4) 0.038(4) 0.077(4) -0.023(3) -0.031(3) 0.003(3)
F3A 0.062(3) 0.027(3) 0.062(4) -0.025(3) -0.019(3) 0.004(3)
F1B 0.068(3) 0.034(3) 0.065(4) -0.029(3) -0.022(3) -0.007(3)
F2B 0.068(3) 0.035(4) 0.089(4) -0.038(3) 0.001(3) -0.008(3)
F3B 0.057(4) 0.028(4) 0.074(3) -0.014(3) -0.020(3) -0.003(3)
C58 0.018(3) 0.035(4) 0.030(4) -0.004(3) -0.004(3) 0.002(3)
F4 0.055(3) 0.070(3) 0.043(3) -0.025(3) 0.025(2) -0.020(3)
F5 0.032(2) 0.042(3) 0.073(3) 0.022(2) 0.000(2) -0.006(2)
F6 0.031(2) 0.099(4) 0.049(3) 0.005(3) -0.014(2) -0.028(2)
C61 0.015(3) 0.018(3) 0.022(4) -0.003(3) -0.003(3) -0.001(2)
C62 0.023(3) 0.020(3) 0.023(4) -0.005(3) -0.006(3) 0.001(3)
C63 0.033(4) 0.018(3) 0.026(4) -0.003(3) -0.009(3) 0.000(3)
C64 0.034(4) 0.017(3) 0.034(4) -0.004(3) -0.005(3) -0.005(3)
C65 0.021(3) 0.026(4) 0.027(4) -0.011(3) -0.007(3) 0.001(3)
C66 0.016(3) 0.022(3) 0.021(3) -0.002(3) -0.006(3) 0.001(3)
C67 0.061(5) 0.019(4) 0.036(5) -0.006(3) -0.010(4) 0.002(4)
F7 0.178(6) 0.032(3) 0.046(3) -0.006(2) -0.063(4) 0.009(3)
F8 0.066(3) 0.097(4) 0.061(4) 0.041(3) -0.008(3) -0.012(3)
F9 0.084(3) 0.047(3) 0.043(3) -0.003(2) -0.023(3) 0.032(3)
C68 0.046(4) 0.026(4) 0.036(5) -0.010(3) -0.010(4) -0.007(3)
F10 0.104(4) 0.029(2) 0.055(3) -0.017(2) -0.039(3) -0.006(2)
F11 0.086(4) 0.076(4) 0.035(3) -0.027(3) 0.004(3) -0.032(3)
F12 0.084(4) 0.070(3) 0.079(4) -0.039(3) -0.062(3) 0.021(3)
C71 0.014(3) 0.018(3) 0.020(3) -0.005(3) -0.003(3) 0.000(2)
C72 0.015(3) 0.024(3) 0.035(4) -0.006(3) -0.008(3) 0.003(3)
C73 0.022(3) 0.032(4) 0.033(4) -0.008(3) -0.013(3) 0.004(3)
C74 0.030(4) 0.027(4) 0.023(4) -0.004(3) -0.011(3) 0.008(3)
C75 0.024(3) 0.021(3) 0.021(4) -0.006(3) -0.006(3) 0.003(3)
C76 0.020(3) 0.021(3) 0.018(3) -0.010(3) -0.003(3) 0.000(3)
C77 0.032(2) 0.057(3) 0.091(3) -0.010(3) -0.040(3) 0.000(2)
F13A 0.033(4) 0.066(3) 0.099(4) 0.000(3) -0.038(4) -0.005(3)
F14A 0.037(4) 0.061(4) 0.091(4) -0.015(3) -0.041(3) 0.006(3)
F15A 0.032(3) 0.061(3) 0.093(5) -0.015(3) -0.039(4) 0.004(3)
F13B 0.033(4) 0.056(3) 0.095(5) -0.005(3) -0.039(4) -0.007(3)
F14B 0.039(4) 0.070(4) 0.095(4) 0.000(3) -0.048(3) 0.000(4)
F15B 0.037(3) 0.070(4) 0.111(4) -0.021(4) -0.027(4) -0.003(3)
C78 0.058(2) 0.036(2) 0.035(2) -0.0006(19) -0.016(2) -0.009(2)
F16A 0.068(4) 0.042(4) 0.034(3) 0.008(3) -0.017(3) -0.009(3)
F17A 0.063(4) 0.034(3) 0.043(4) -0.003(3) -0.011(3) -0.012(3)
F18A 0.054(3) 0.036(4) 0.040(4) -0.002(3) -0.010(3) -0.013(3)
F16B 0.069(4) 0.036(3) 0.046(4) 0.007(3) -0.004(3) -0.003(3)
F17B 0.057(3) 0.042(4) 0.045(4) 0.005(3) -0.014(3) -0.022(3)
F18B 0.069(4) 0.049(4) 0.031(3) 0.003(3) -0.014(3) -0.008(3)
C81 0.015(3) 0.009(3) 0.022(3) -0.001(2) -0.006(3) 0.000(2)
C82 0.020(3) 0.019(3) 0.023(4) -0.006(3) -0.010(3) 0.001(3)
C83 0.019(3) 0.024(3) 0.027(4) -0.007(3) -0.007(3) 0.003(3)
C84 0.016(3) 0.022(3) 0.037(4) -0.007(3) -0.010(3) 0.002(3)
C85 0.031(3) 0.018(3) 0.023(4) -0.007(3) -0.012(3) -0.003(3)
C86 0.019(3) 0.019(3) 0.023(3) -0.009(3) -0.005(3) 0.001(3)
C87 0.017(3) 0.055(5) 0.026(4) -0.021(4) -0.004(3) 0.004(3)
F19 0.118(4) 0.061(3) 0.051(3) -0.007(3) -0.057(3) 0.015(3)
F20 0.093(4) 0.084(4) 0.063(3) -0.050(3) -0.049(3) 0.019(3)
F21 0.047(3) 0.210(7) 0.051(3) -0.036(4) -0.020(3) -0.047(4)
C88 0.034(4) 0.051(5) 0.038(5) -0.017(4) -0.018(4) 0.001(4)
F22 0.025(2) 0.130(5) 0.057(3) -0.055(3) -0.017(2) 0.024(3)
F23 0.077(4) 0.078(4) 0.044(3) -0.012(3) 0.026(3) -0.030(3)
F24 0.029(2) 0.074(3) 0.040(3) -0.036(2) -0.0076(19) 0.009(2)
N31 0.046(4) 0.028(4) 0.048(4) -0.002(3) -0.019(3) -0.003(3)
N32 0.059(5) 0.083(6) 0.062(5) 0.005(5) 0.011(4) 0.002(5)
Rh2 0.035(2) 0.031(2) 0.031(3) -0.003(2) -0.009(2) 0.0040(18)
C1 0.038(4) 0.031(4) 0.041(5) -0.003(4) -0.020(4) 0.000(4)

_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 N21 2.036(7) . ?
Rh1 N11 2.056(6) . ?
Rh1 C44 2.090(8) . ?
Rh1 C45 2.090(8) . ?
Rh1 C42 2.106(8) . ?
Rh1 C41 2.123(7) . ?
C2 C7 1.354(10) . ?
C2 C3 1.445(11) . ?
C2 C1 1.500(10) . ?
C2 Rh2 1.598(8) . ?
C3 C4 1.361(11) . ?
C3 Rh2 2.142(8) . ?
C4 C5 1.339(12) . ?
C5 C6 1.372(11) . ?
C6 C7 1.421(11) . ?
C7 N1 1.378(9) . ?
N11 C15 1.316(9) . ?
N11 N12 1.362(8) . ?
N12 C13 1.348(9) . ?
N12 C1 1.517(11) . ?
N12 Rh2 2.458(8) . ?
C13 C14 1.345(11) . ?
C14 C15 1.366(12) . ?
N21 N22 1.340(8) . ?
N21 C25 1.351(8) . ?
N22 C23 1.359(9) . ?
N22 C1 1.478(9) . ?
N22 Rh2 1.594(7) . ?
C23 C24 1.359(11) . ?
C23 Rh2 2.186(8) . ?
C24 C25 1.378(11) . ?
C33 N32 1.323(11) . ?
C33 C34 1.411(12) . ?
C34 C35 1.346(11) . ?
C35 N31 1.348(9) . ?
C35 Rh2 2.530(8) . ?
C41 C42 1.404(11) . ?
C41 C46 1.450(11) . ?
C42 C43 1.538(11) . ?
C43 C44 1.521(11) . ?
C43 C47 1.547(12) . ?
C44 C45 1.319(11) . ?
C45 C46 1.554(11) . ?
C46 C47 1.483(12) . ?
B1 C81 1.629(8) . ?
B1 C61 1.634(9) . ?
B1 C51 1.639(9) . ?
B1 C71 1.651(9) . ?
C51 C56 1.381(8) . ?
C51 C52 1.387(8) . ?
C52 C53 1.368(8) . ?
C53 C54 1.374(9) . ?
C53 C57 1.501(8) . ?
C54 C55 1.371(9) . ?
C55 C56 1.408(8) . ?
C55 C58 1.502(9) . ?
C57 F2A 1.322(4) . ?
C57 F2B 1.327(4) . ?
C57 F1A 1.330(4) . ?
C57 F3B 1.335(4) . ?
C57 F3A 1.347(4) . ?
C57 F1B 1.351(4) . ?
C58 F6 1.316(8) . ?
C58 F5 1.326(7) . ?
C58 F4 1.343(8) . ?
C61 C66 1.392(8) . ?
C61 C62 1.412(8) . ?
C62 C63 1.383(8) . ?
C63 C64 1.384(9) . ?
C63 C67 1.483(9) . ?
C64 C65 1.388(9) . ?
C65 C66 1.394(9) . ?
C65 C68 1.492(9) . ?
C67 F7 1.299(9) . ?
C67 F8 1.322(9) . ?
C67 F9 1.323(8) . ?
C68 F12 1.323(8) . ?
C68 F11 1.326(8) . ?
C68 F10 1.331(8) . ?
C71 C76 1.386(8) . ?
C71 C72 1.397(8) . ?
C72 C73 1.397(9) . ?
C73 C74 1.373(9) . ?
C73 C77 1.508(8) . ?
C74 C75 1.384(9) . ?
C75 C76 1.383(8) . ?
C75 C78 1.516(8) . ?
C77 F14B 1.323(4) . ?
C77 F13A 1.325(4) . ?
C77 F15B 1.331(4) . ?
C77 F15A 1.340(4) . ?
C77 F14A 1.342(4) . ?
C77 F13B 1.343(4) . ?
C78 F16B 1.330(4) . ?
C78 F17B 1.332(4) . ?
C78 F16A 1.334(4) . ?
C78 F18B 1.335(4) . ?
C78 F18A 1.335(4) . ?
C78 F17A 1.337(4) . ?
C81 C82 1.395(8) . ?
C81 C86 1.405(8) . ?
C82 C83 1.376(8) . ?
C83 C84 1.392(9) . ?
C83 C87 1.494(9) . ?
C84 C85 1.377(9) . ?
C85 C86 1.386(8) . ?
C85 C88 1.496(9) . ?
C87 F22 1.322(7) . ?
C87 F24 1.328(8) . ?
C87 F23 1.340(9) . ?
F19 C88 1.322(9) . ?
F20 C88 1.312(8) . ?
F21 C88 1.318(8) . ?
N31 Rh2 1.299(7) . ?
N31 N32 1.327(9) . ?
N31 C1 1.460(10) . ?
N32 Rh2 1.873(10) . ?
Rh2 C1 0.959(8) . ?

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
N21 Rh1 N11 88.2(2) . . ?
N21 Rh1 C44 164.1(3) . . ?
N11 Rh1 C44 101.0(3) . . ?
N21 Rh1 C45 154.0(3) . . ?
N11 Rh1 C45 101.2(3) . . ?
C44 Rh1 C45 36.8(3) . . ?
N21 Rh1 C42 99.6(3) . . ?
N11 Rh1 C42 160.0(3) . . ?
C44 Rh1 C42 67.6(3) . . ?
C45 Rh1 C42 79.7(3) . . ?
N21 Rh1 C41 96.9(3) . . ?
N11 Rh1 C41 158.8(3) . . ?
C44 Rh1 C41 79.1(3) . . ?
C45 Rh1 C41 66.1(3) . . ?
C42 Rh1 C41 38.8(3) . . ?
C7 C2 C3 121.6(7) . . ?
C7 C2 C1 122.1(7) . . ?
C3 C2 C1 116.1(7) . . ?
C7 C2 Rh2 138.3(7) . . ?
C3 C2 Rh2 89.3(6) . . ?
C1 C2 Rh2 35.9(4) . . ?
C4 C3 C2 116.9(8) . . ?
C4 C3 Rh2 153.7(7) . . ?
C2 C3 Rh2 48.3(4) . . ?
C5 C4 C3 122.0(8) . . ?
C4 C5 C6 122.0(9) . . ?
C5 C6 C7 118.9(8) . . ?
C2 C7 N1 124.5(7) . . ?
C2 C7 C6 118.4(7) . . ?
N1 C7 C6 117.1(7) . . ?
C15 N11 N12 103.5(6) . . ?
C15 N11 Rh1 131.5(6) . . ?
N12 N11 Rh1 124.7(4) . . ?
C13 N12 N11 112.1(6) . . ?
C13 N12 C1 124.0(7) . . ?
N11 N12 C1 120.9(5) . . ?
C13 N12 Rh2 124.0(6) . . ?
N11 N12 Rh2 118.7(4) . . ?
C1 N12 Rh2 5.5(3) . . ?
C14 C13 N12 105.6(8) . . ?
C13 C14 C15 106.9(8) . . ?
N11 C15 C14 111.8(8) . . ?
N22 N21 C25 104.7(6) . . ?
N22 N21 Rh1 127.0(4) . . ?
C25 N21 Rh1 128.3(5) . . ?
N21 N22 C23 112.6(6) . . ?
N21 N22 C1 122.4(6) . . ?
C23 N22 C1 123.0(7) . . ?
N21 N22 Rh2 131.5(5) . . ?
C23 N22 Rh2 95.2(5) . . ?
C1 N22 Rh2 36.1(3) . . ?
N22 C23 C24 105.0(7) . . ?
N22 C23 Rh2 46.6(4) . . ?
C24 C23 Rh2 138.2(6) . . ?
C23 C24 C25 107.7(7) . . ?
N21 C25 C24 109.5(7) . . ?
N32 C33 C34 104.3(8) . . ?
C35 C34 C33 110.2(8) . . ?
C34 C35 N31 104.5(7) . . ?
C34 C35 Rh2 113.7(6) . . ?
N31 C35 Rh2 16.8(3) . . ?
C42 C41 C46 108.7(7) . . ?
C42 C41 Rh1 70.0(5) . . ?
C46 C41 Rh1 97.9(5) . . ?
C41 C42 C43 104.4(7) . . ?
C41 C42 Rh1 71.3(5) . . ?
C43 C42 Rh1 95.9(5) . . ?
C44 C43 C42 99.4(6) . . ?
C44 C43 C47 100.1(7) . . ?
C42 C43 C47 98.2(7) . . ?
C45 C44 C43 107.0(8) . . ?
C45 C44 Rh1 71.6(5) . . ?
C43 C44 Rh1 97.0(5) . . ?
C44 C45 C46 108.3(7) . . ?
C44 C45 Rh1 71.6(5) . . ?
C46 C45 Rh1 96.0(5) . . ?
C41 C46 C47 101.0(7) . . ?
C41 C46 C45 99.8(7) . . ?
C47 C46 C45 99.0(8) . . ?
C46 C47 C43 96.0(7) . . ?
C81 B1 C61 104.5(4) . . ?
C81 B1 C51 111.8(5) . . ?
C61 B1 C51 113.8(5) . . ?
C81 B1 C71 113.2(5) . . ?
C61 B1 C71 111.1(5) . . ?
C51 B1 C71 102.7(4) . . ?
C56 C51 C52 116.1(5) . . ?
C56 C51 B1 124.8(5) . . ?
C52 C51 B1 118.7(5) . . ?
C53 C52 C51 122.7(6) . . ?
C52 C53 C54 121.1(6) . . ?
C52 C53 C57 118.7(5) . . ?
C54 C53 C57 120.2(5) . . ?
C55 C54 C53 118.0(6) . . ?
C54 C55 C56 120.7(6) . . ?
C54 C55 C58 120.9(6) . . ?
C56 C55 C58 118.4(6) . . ?
C51 C56 C55 121.3(6) . . ?
F2A C57 F2B 75.5(5) . . ?
F2A C57 F1A 108.1(4) . . ?
F2B C57 F1A 121.7(7) . . ?
F2A C57 F3B 127.4(7) . . ?
F2B C57 F3B 107.3(4) . . ?
F1A C57 F3B 25.0(5) . . ?
F2A C57 F3A 106.5(4) . . ?
F2B C57 F3A 31.5(5) . . ?
F1A C57 F3A 105.5(4) . . ?
F3B C57 F3A 83.8(5) . . ?
F2A C57 F1B 33.3(4) . . ?
F2B C57 F1B 106.1(4) . . ?
F1A C57 F1B 81.0(5) . . ?
F3B C57 F1B 105.0(4) . . ?
F3A C57 F1B 133.9(6) . . ?
F2A C57 C53 112.6(6) . . ?
F2B C57 C53 116.6(6) . . ?
F1A C57 C53 114.6(6) . . ?
F3B C57 C53 111.9(6) . . ?
F3A C57 C53 109.0(6) . . ?
F1B C57 C53 109.0(5) . . ?
F6 C58 F5 107.3(6) . . ?
F6 C58 F4 105.6(5) . . ?
F5 C58 F4 105.9(6) . . ?
F6 C58 C55 112.9(5) . . ?
F5 C58 C55 112.9(5) . . ?
F4 C58 C55 111.8(6) . . ?
C66 C61 C62 115.5(5) . . ?
C66 C61 B1 124.6(5) . . ?
C62 C61 B1 119.5(6) . . ?
C63 C62 C61 121.9(6) . . ?
C62 C63 C64 121.0(6) . . ?
C62 C63 C67 120.5(6) . . ?
C64 C63 C67 118.5(6) . . ?
C63 C64 C65 118.7(6) . . ?
C64 C65 C66 119.8(6) . . ?
C64 C65 C68 120.7(6) . . ?
C66 C65 C68 119.5(6) . . ?
C61 C66 C65 123.1(6) . . ?
F7 C67 F8 105.7(7) . . ?
F7 C67 F9 106.2(7) . . ?
F8 C67 F9 103.2(6) . . ?
F7 C67 C63 114.5(6) . . ?
F8 C67 C63 113.4(7) . . ?
F9 C67 C63 112.9(6) . . ?
F12 C68 F11 106.1(6) . . ?
F12 C68 F10 105.5(6) . . ?
F11 C68 F10 106.7(6) . . ?
F12 C68 C65 113.0(6) . . ?
F11 C68 C65 111.5(6) . . ?
F10 C68 C65 113.4(6) . . ?
C76 C71 C72 116.3(5) . . ?
C76 C71 B1 124.9(5) . . ?
C72 C71 B1 118.3(5) . . ?
C71 C72 C73 121.8(6) . . ?
C74 C73 C72 120.5(6) . . ?
C74 C73 C77 120.1(5) . . ?
C72 C73 C77 119.3(6) . . ?
C73 C74 C75 118.4(6) . . ?
C76 C75 C74 120.9(6) . . ?
C76 C75 C78 119.9(5) . . ?
C74 C75 C78 119.3(5) . . ?
C75 C76 C71 122.2(6) . . ?
F14B C77 F13A 121.6(8) . . ?
F14B C77 F15B 107.9(4) . . ?
F13A C77 F15B 76.6(5) . . ?
F14B C77 F15A 77.3(5) . . ?
F13A C77 F15A 107.2(4) . . ?
F15B C77 F15A 35.2(4) . . ?
F14B C77 F14A 28.3(4) . . ?
F13A C77 F14A 106.7(4) . . ?
F15B C77 F14A 131.2(6) . . ?
F15A C77 F14A 104.9(4) . . ?
F14B C77 F13B 106.2(4) . . ?
F13A C77 F13B 29.9(5) . . ?
F15B C77 F13B 105.9(4) . . ?
F15A C77 F13B 132.4(6) . . ?
F14A C77 F13B 83.1(6) . . ?
F14B C77 C73 115.3(6) . . ?
F13A C77 C73 116.5(6) . . ?
F15B C77 C73 110.9(6) . . ?
F15A C77 C73 110.6(5) . . ?
F14A C77 C73 110.2(6) . . ?
F13B C77 C73 110.1(6) . . ?
F16B C78 F17B 107.0(4) . . ?
F16B C78 F16A 79.7(5) . . ?
F17B C78 F16A 123.6(7) . . ?
F16B C78 F18B 106.9(4) . . ?
F17B C78 F18B 106.5(4) . . ?
F16A C78 F18B 28.5(4) . . ?
F16B C78 F18A 128.1(6) . . ?
F17B C78 F18A 27.0(5) . . ?
F16A C78 F18A 106.5(4) . . ?
F18B C78 F18A 83.1(5) . . ?
F16B C78 F17A 30.2(4) . . ?
F17B C78 F17A 80.7(5) . . ?
F16A C78 F17A 106.5(4) . . ?
F18B C78 F17A 129.9(6) . . ?
F18A C78 F17A 106.1(4) . . ?
F16B C78 C75 112.0(5) . . ?
F17B C78 C75 114.5(6) . . ?
F16A C78 C75 113.8(5) . . ?
F18B C78 C75 109.6(6) . . ?
F18A C78 C75 111.7(5) . . ?
F17A C78 C75 111.7(5) . . ?
C82 C81 C86 115.2(5) . . ?
C82 C81 B1 121.5(5) . . ?
C86 C81 B1 122.8(5) . . ?
C83 C82 C81 123.3(6) . . ?
C82 C83 C84 120.2(6) . . ?
C82 C83 C87 120.5(6) . . ?
C84 C83 C87 119.3(5) . . ?
C85 C84 C83 118.2(6) . . ?
C84 C85 C86 121.2(6) . . ?
C84 C85 C88 119.2(6) . . ?
C86 C85 C88 119.5(6) . . ?
C85 C86 C81 121.9(6) . . ?
F22 C87 F24 107.2(6) . . ?
F22 C87 F23 106.2(6) . . ?
F24 C87 F23 105.5(6) . . ?
F22 C87 C83 112.7(6) . . ?
F24 C87 C83 113.0(5) . . ?
F23 C87 C83 111.8(6) . . ?
F20 C88 F21 105.6(7) . . ?
F20 C88 F19 104.6(6) . . ?
F21 C88 F19 108.5(7) . . ?
F20 C88 C85 113.1(6) . . ?
F21 C88 C85 113.2(6) . . ?
F19 C88 C85 111.4(6) . . ?
Rh2 N31 N32 91.0(6) . . ?
Rh2 N31 C35 145.8(6) . . ?
N32 N31 C35 110.9(7) . . ?
Rh2 N31 C1 40.1(4) . . ?
N32 N31 C1 125.6(7) . . ?
C35 N31 C1 123.3(7) . . ?
C33 N32 N31 110.1(8) . . ?
C33 N32 Rh2 144.9(8) . . ?
N31 N32 Rh2 43.9(4) . . ?
C1 Rh2 N31 79.0(6) . . ?
C1 Rh2 N22 65.3(5) . . ?
N31 Rh2 N22 108.1(5) . . ?
C1 Rh2 C2 66.5(6) . . ?
N31 Rh2 C2 120.6(5) . . ?
N22 Rh2 C2 99.6(4) . . ?
C1 Rh2 N32 118.6(7) . . ?
N31 Rh2 N32 45.1(4) . . ?
N22 Rh2 N32 104.5(4) . . ?
C2 Rh2 N32 155.1(5) . . ?
C1 Rh2 C3 100.4(6) . . ?
N31 Rh2 C3 106.0(4) . . ?
N22 Rh2 C3 139.1(4) . . ?
C2 Rh2 C3 42.4(4) . . ?
N32 Rh2 C3 115.5(4) . . ?
C1 Rh2 C23 97.1(6) . . ?
N31 Rh2 C23 138.2(4) . . ?
N22 Rh2 C23 38.2(3) . . ?
C2 Rh2 C23 94.4(4) . . ?
N32 Rh2 C23 108.4(4) . . ?
C3 Rh2 C23 115.6(4) . . ?
C1 Rh2 N12 8.7(5) . . ?
N31 Rh2 N12 70.6(4) . . ?
N22 Rh2 N12 70.9(3) . . ?
C2 Rh2 N12 70.8(3) . . ?
N32 Rh2 N12 111.4(4) . . ?
C3 Rh2 N12 100.6(3) . . ?
C23 Rh2 N12 104.6(3) . . ?
C1 Rh2 C35 75.6(6) . . ?
N31 Rh2 C35 17.4(3) . . ?
N22 Rh2 C35 120.1(4) . . ?
C2 Rh2 C35 104.3(4) . . ?
N32 Rh2 C35 57.8(3) . . ?
C3 Rh2 C35 89.6(3) . . ?
C23 Rh2 C35 154.7(4) . . ?
N12 Rh2 C35 67.0(3) . . ?
Rh2 C1 N31 60.8(6) . . ?
Rh2 C1 N22 78.5(6) . . ?
N31 C1 N22 106.1(6) . . ?
Rh2 C1 C2 77.6(7) . . ?
N31 C1 C2 116.7(7) . . ?
N22 C1 C2 109.9(6) . . ?
Rh2 C1 N12 165.9(8) . . ?
N31 C1 N12 105.3(6) . . ?
N22 C1 N12 109.9(6) . . ?
C2 C1 N12 108.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.117

# Attachment '4a.cif'

data_4a
_database_code_depnum_ccdc_archive 'CCDC 782087'
#TrackingRef '4a.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C23 H23 N7 Rh, 0.5 (C6 H14)'
_chemical_formula_sum            'C58 H42 B F24 N7 Rh'
_chemical_formula_weight         1406.71

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   40.121(2)
_cell_length_b                   12.7579(7)
_cell_length_c                   24.5524(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9690(10)
_cell_angle_gamma                90.00
_cell_volume                     12246.9(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.93

_exptl_crystal_description       Blocks
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5640
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8844
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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 kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41524
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10754
_reflns_number_gt                8605
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       '<i>APEX2 </i>(Bruker, 2007)'
_computing_cell_refinement       '<i>APEX2 </i>(Bruker, 2007)'
_computing_data_reduction        '<i>APEX2 </i>(Bruker, 2007)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 2008)'
_computing_molecular_graphics    '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'

_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.

Five of the CF3 groups revealed rotational disorder and there was a partially
occupied n-hexane molecule in the crystal lattice. In order to maintain the
reasonable geometry of these entities, the DFIX command (90 parameters)was
used and to restrain the atomic displacement paramters during anisotropic
refinement, DELU (99 parameters) and SIMU (300 parameters) commands were
applied in the least-squares refinement.

;

_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^)+(0.1000P)^2^+0.4249P] 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         10754
_refine_ls_number_parameters     1119
_refine_ls_number_restraints     489
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_restrained_S_all      1.440
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.424567(8) 0.71434(3) 0.503839(13) 0.02591(15) Uani 1 1 d . . .
N1 N 0.44233(13) 0.2927(4) 0.6059(2) 0.0636(15) Uani 1 1 d . . .
H1A H 0.4539 0.2924 0.6409 0.076 Uiso 1 1 calc R . .
H1B H 0.4441 0.2396 0.5839 0.076 Uiso 1 1 calc R . .
C1 C 0.35230(10) 0.6293(3) 0.52189(15) 0.0230(9) Uani 1 1 d . . .
C2 C 0.37806(10) 0.5436(3) 0.54355(16) 0.0247(9) Uani 1 1 d . . .
C3 C 0.38122(11) 0.4589(3) 0.50951(18) 0.0307(10) Uani 1 1 d . . .
H3 H 0.3688 0.4580 0.4717 0.037 Uiso 1 1 calc R . .
C4 C 0.40243(12) 0.3759(4) 0.5305(2) 0.0398(12) Uani 1 1 d . . .
H4 H 0.4042 0.3178 0.5071 0.048 Uiso 1 1 calc R . .
C5 C 0.42122(12) 0.3768(4) 0.5855(2) 0.0408(12) Uani 1 1 d . . .
C6 C 0.41805(12) 0.4604(4) 0.6193(2) 0.0417(12) Uani 1 1 d . . .
H6 H 0.4306 0.4611 0.6570 0.050 Uiso 1 1 calc R . .
C7 C 0.39648(11) 0.5442(4) 0.59866(17) 0.0310(10) Uani 1 1 d . . .
H7 H 0.3944 0.6016 0.6223 0.037 Uiso 1 1 calc R . .
N11 N 0.35118(8) 0.6487(3) 0.46202(13) 0.0218(7) Uani 1 1 d . . .
N12 N 0.38060(8) 0.6723(3) 0.44574(13) 0.0248(8) Uani 1 1 d . . .
C13 C 0.37273(12) 0.6654(4) 0.39025(16) 0.0314(10) Uani 1 1 d . . .
H13 H 0.3882 0.6791 0.3669 0.038 Uiso 1 1 calc R . .
C14 C 0.33886(12) 0.6356(4) 0.37106(18) 0.0379(12) Uani 1 1 d . . .
H14 H 0.3272 0.6254 0.3333 0.045 Uiso 1 1 calc R . .
C15 C 0.32580(11) 0.6238(4) 0.41676(17) 0.0304(10) Uani 1 1 d . . .
H15 H 0.3032 0.6023 0.4173 0.037 Uiso 1 1 calc R . .
N21 N 0.36165(8) 0.7280(3) 0.55279(14) 0.0245(8) Uani 1 1 d . . .
N22 N 0.39215(9) 0.7735(3) 0.55105(14) 0.0276(8) Uani 1 1 d . . .
C23 C 0.39562(12) 0.8529(4) 0.58792(19) 0.0377(12) Uani 1 1 d . . .
H23 H 0.4145 0.8997 0.5958 0.045 Uiso 1 1 calc R . .
C24 C 0.36824(12) 0.8571(4) 0.6126(2) 0.0441(13) Uani 1 1 d . . .
H24 H 0.3647 0.9063 0.6398 0.053 Uiso 1 1 calc R . .
C25 C 0.34689(12) 0.7758(4) 0.59024(19) 0.0378(12) Uani 1 1 d . . .
H25 H 0.3259 0.7571 0.5994 0.045 Uiso 1 1 calc R . .
N31 N 0.31845(8) 0.6005(3) 0.52732(14) 0.0263(8) Uani 1 1 d . . .
N32 N 0.29185(9) 0.6696(3) 0.51160(15) 0.0333(9) Uani 1 1 d . . .
C33 C 0.26532(11) 0.6195(4) 0.52068(19) 0.0357(11) Uani 1 1 d . . .
H33 H 0.2430 0.6484 0.5147 0.043 Uiso 1 1 calc R . .
C34 C 0.27391(12) 0.5171(4) 0.5405(2) 0.0458(13) Uani 1 1 d . . .
H34 H 0.2590 0.4652 0.5493 0.055 Uiso 1 1 calc R . .
C35 C 0.30773(11) 0.5084(4) 0.54411(19) 0.0363(11) Uani 1 1 d . . .
H35 H 0.3215 0.4486 0.5562 0.044 Uiso 1 1 calc R . .
C41 C 0.45936(11) 0.6095(4) 0.4799(2) 0.0356(11) Uani 1 1 d . . .
H41 H 0.4444 0.5539 0.4648 0.043 Uiso 1 1 calc R . .
C42 C 0.46224(12) 0.7064(4) 0.4555(2) 0.0366(11) Uani 1 1 d . . .
H42 H 0.4495 0.7309 0.4204 0.044 Uiso 1 1 calc R . .
C43 C 0.49051(12) 0.7658(4) 0.4971(2) 0.0419(12) Uani 1 1 d . . .
H43 H 0.5011 0.8274 0.4823 0.050 Uiso 1 1 calc R . .
C44 C 0.47183(12) 0.7867(4) 0.5435(2) 0.0392(12) Uani 1 1 d . . .
H44 H 0.4638 0.8523 0.5537 0.047 Uiso 1 1 calc R . .
C45 C 0.46890(11) 0.6898(4) 0.5680(2) 0.0361(11) Uani 1 1 d . . .
H45 H 0.4585 0.6761 0.5985 0.043 Uiso 1 1 calc R . .
C46 C 0.48548(11) 0.6103(4) 0.5366(2) 0.0389(11) Uani 1 1 d . . .
H46 H 0.4920 0.5412 0.5551 0.047 Uiso 1 1 calc R . .
C47 C 0.51415(12) 0.6763(4) 0.5213(2) 0.0470(13) Uani 1 1 d . . .
H47A H 0.5319 0.6974 0.5544 0.056 Uiso 1 1 calc R . .
H47B H 0.5248 0.6419 0.4932 0.056 Uiso 1 1 calc R . .
B1 B 0.38294(11) 0.1099(4) 0.75049(18) 0.0223(10) Uani 1 1 d . . .
C51 C 0.37635(10) 0.0800(3) 0.81209(16) 0.0219(9) Uani 1 1 d . . .
C52 C 0.34500(11) 0.0965(3) 0.82572(17) 0.0284(10) Uani 1 1 d . . .
H52 H 0.3268 0.1244 0.7978 0.034 Uiso 1 1 calc R . .
C53 C 0.33889(11) 0.0748(4) 0.87750(18) 0.0319(10) Uani 1 1 d . . .
C54 C 0.36487(12) 0.0348(4) 0.91984(18) 0.0359(11) Uani 1 1 d . . .
H54 H 0.3609 0.0187 0.9556 0.043 Uiso 1 1 calc R . .
C55 C 0.39683(12) 0.0192(4) 0.90795(17) 0.0320(10) Uani 1 1 d . . .
C56 C 0.40241(11) 0.0411(3) 0.85518(16) 0.0267(9) Uani 1 1 d . . .
H56 H 0.4245 0.0294 0.8482 0.032 Uiso 1 1 calc R . .
C57 C 0.30457(13) 0.0879(4) 0.8897(2) 0.0453(13) Uani 1 1 d . . .
F1 F 0.28526(9) 0.1570(3) 0.85573(17) 0.0770(11) Uani 1 1 d . . .
F2 F 0.28710(9) -0.0008(3) 0.88506(18) 0.0757(11) Uani 1 1 d . . .
F3 F 0.30582(9) 0.1232(3) 0.94114(15) 0.0783(12) Uani 1 1 d . . .
C58 C 0.42486(14) -0.0295(4) 0.95104(19) 0.0449(13) Uani 1 1 d . . .
F4 F 0.42029(11) -0.0175(5) 1.00223(13) 0.1024(17) Uani 1 1 d . . .
F5 F 0.42854(13) -0.1277(3) 0.9427(2) 0.126(2) Uani 1 1 d . . .
F6 F 0.45502(9) 0.0138(3) 0.95330(14) 0.0758(11) Uani 1 1 d . . .
C61 C 0.41413(10) 0.0398(3) 0.73511(15) 0.0216(9) Uani 1 1 d . . .
C62 C 0.41630(10) -0.0670(3) 0.74796(16) 0.0233(9) Uani 1 1 d . . .
H62 H 0.4010 -0.0960 0.7684 0.028 Uiso 1 1 calc R . .
C63 C 0.44016(10) -0.1322(3) 0.73181(16) 0.0248(9) Uani 1 1 d . A .
C64 C 0.46260(10) -0.0941(3) 0.70286(16) 0.0250(9) Uani 1 1 d . . .
H64 H 0.4789 -0.1390 0.6921 0.030 Uiso 1 1 calc R . .
C65 C 0.46142(10) 0.0112(3) 0.68926(15) 0.0220(9) Uani 1 1 d . . .
C66 C 0.43725(9) 0.0764(3) 0.70502(15) 0.0222(9) Uani 1 1 d . . .
H66 H 0.4366 0.1483 0.6948 0.027 Uiso 1 1 calc R . .
C67 C 0.44155(9) -0.2475(3) 0.74784(13) 0.0384(7) Uani 1 1 d DU . .
F7A F 0.41077(10) -0.2834(5) 0.7516(3) 0.0463(14) Uani 0.50 1 d PDU A 1
F8A F 0.45139(14) -0.3065(5) 0.7095(2) 0.0387(13) Uani 0.50 1 d PDU A 1
F9A F 0.46297(13) -0.2644(6) 0.79668(16) 0.0396(13) Uani 0.50 1 d PDU A 1
F7B F 0.41107(16) -0.2907(9) 0.7263(4) 0.0410(19) Uani 0.25 1 d PDU A 2
F8B F 0.4643(2) -0.3009(9) 0.7266(4) 0.0448(19) Uani 0.25 1 d PDU A 2
F9B F 0.4486(3) -0.2658(10) 0.80246(19) 0.0427(19) Uani 0.25 1 d PDU A 2
F7C F 0.4194(2) -0.2774(9) 0.7783(4) 0.0425(18) Uani 0.25 1 d PDU A 3
F8C F 0.4374(3) -0.3127(9) 0.7046(4) 0.0421(19) Uani 0.25 1 d PDU A 3
F9C F 0.47269(15) -0.2683(10) 0.7800(4) 0.0415(19) Uani 0.25 1 d PDU A 3
C68 C 0.48514(10) 0.0542(3) 0.65626(17) 0.0265(9) Uani 1 1 d . . .
F10 F 0.51214(6) -0.0070(2) 0.65670(11) 0.0410(7) Uani 1 1 d . . .
F11 F 0.46973(7) 0.0669(2) 0.60174(10) 0.0386(7) Uani 1 1 d . . .
F12 F 0.49756(6) 0.1487(2) 0.67376(11) 0.0373(6) Uani 1 1 d . . .
C71 C 0.39004(10) 0.2370(3) 0.75220(16) 0.0234(9) Uani 1 1 d . . .
C72 C 0.42222(11) 0.2801(3) 0.77640(16) 0.0250(9) Uani 1 1 d . . .
H72 H 0.4411 0.2344 0.7889 0.030 Uiso 1 1 calc R . .
C73 C 0.42718(11) 0.3871(3) 0.78255(17) 0.0294(10) Uani 1 1 d . B .
C74 C 0.40054(12) 0.4569(3) 0.76404(17) 0.0325(10) Uani 1 1 d . . .
H74 H 0.4041 0.5304 0.7679 0.039 Uiso 1 1 calc R . .
C75 C 0.36880(12) 0.4171(4) 0.73991(17) 0.0322(10) Uani 1 1 d . C .
C76 C 0.36380(11) 0.3090(3) 0.73438(16) 0.0255(9) Uani 1 1 d . . .
H76 H 0.3416 0.2835 0.7178 0.031 Uiso 1 1 calc R . .
C77 C 0.46113(9) 0.4337(3) 0.80884(14) 0.0450(8) Uani 1 1 d DU . .
F13A F 0.47149(17) 0.5023(3) 0.7754(2) 0.0329(12) Uani 0.50 1 d PDU B 1
F14A F 0.48534(17) 0.3636(4) 0.8255(3) 0.0524(16) Uani 0.50 1 d PDU B 1
F15A F 0.45892(17) 0.4897(4) 0.85502(17) 0.0472(13) Uani 0.50 1 d PDU B 1
F13B F 0.4772(3) 0.4670(9) 0.7705(4) 0.0533(19) Uani 0.25 1 d PDU B 2
F14B F 0.4821(3) 0.3700(8) 0.8434(4) 0.039(2) Uani 0.25 1 d PDU B 2
F15B F 0.4571(4) 0.5182(6) 0.8396(4) 0.048(2) Uani 0.25 1 d PDU B 2
F13C F 0.4678(4) 0.5273(5) 0.7894(5) 0.046(2) Uani 0.25 1 d PDU B 3
F14C F 0.4839(2) 0.3680(7) 0.7927(5) 0.0509(19) Uani 0.25 1 d PDU B 3
F15C F 0.4707(3) 0.4374(9) 0.86404(19) 0.0580(19) Uani 0.25 1 d PDU B 3
C78 C 0.33901(9) 0.4889(3) 0.71776(14) 0.0437(8) Uani 1 1 d DU . .
F16A F 0.34871(16) 0.5839(4) 0.7049(2) 0.0460(13) Uani 0.50 1 d PDU C 1
F17A F 0.31927(16) 0.4508(4) 0.67006(18) 0.0460(14) Uani 0.50 1 d PDU C 1
F18A F 0.31831(15) 0.5010(5) 0.7526(2) 0.0440(13) Uani 0.50 1 d PDU C 1
F16B F 0.3465(3) 0.5884(5) 0.7323(5) 0.053(2) Uani 0.25 1 d PDU C 2
F17B F 0.3290(3) 0.4868(9) 0.66241(19) 0.0480(19) Uani 0.25 1 d PDU C 2
F18B F 0.3121(2) 0.4629(9) 0.7382(4) 0.0427(18) Uani 0.25 1 d PDU C 2
F16C F 0.3469(3) 0.5609(8) 0.6835(4) 0.0447(19) Uani 0.25 1 d PDU C 3
F17C F 0.3103(2) 0.4426(8) 0.6907(4) 0.050(2) Uani 0.25 1 d PDU C 3
F18C F 0.3314(3) 0.5404(8) 0.7608(3) 0.0483(19) Uani 0.25 1 d PDU C 3
C81 C 0.35010(10) 0.0804(3) 0.69944(16) 0.0231(9) Uani 1 1 d . . .
C82 C 0.34694(11) 0.1267(3) 0.64662(17) 0.0288(10) Uani 1 1 d . . .
H82 H 0.3631 0.1784 0.6418 0.035 Uiso 1 1 calc R . .
C83 C 0.32083(12) 0.0994(4) 0.60101(17) 0.0332(11) Uani 1 1 d . D .
C84 C 0.29722(12) 0.0237(4) 0.60652(18) 0.0383(12) Uani 1 1 d . . .
H84 H 0.2792 0.0058 0.5757 0.046 Uiso 1 1 calc R . .
C85 C 0.30018(10) -0.0253(4) 0.65738(18) 0.0300(10) Uani 1 1 d . E .
C86 C 0.32606(10) 0.0028(3) 0.70335(17) 0.0260(9) Uani 1 1 d . . .
H86 H 0.3274 -0.0317 0.7381 0.031 Uiso 1 1 calc R . .
C87 C 0.31957(11) 0.1521(3) 0.54579(15) 0.0572(10) Uani 1 1 d DU . .
F19A F 0.29831(18) 0.1095(6) 0.5023(2) 0.0632(17) Uani 0.50 1 d PDU D 1
F20A F 0.35093(13) 0.1442(6) 0.5326(3) 0.0635(14) Uani 0.50 1 d PDU D 1
F21A F 0.3135(2) 0.2535(4) 0.5464(3) 0.0683(17) Uani 0.50 1 d PDU D 1
F19B F 0.3374(3) 0.1053(10) 0.5133(5) 0.068(2) Uani 0.25 1 d PDU D 2
F20B F 0.3310(4) 0.2507(5) 0.5528(5) 0.047(2) Uani 0.25 1 d PDU D 2
F21B F 0.28717(16) 0.1585(11) 0.5167(5) 0.061(2) Uani 0.25 1 d PDU D 2
F19C F 0.3139(4) 0.0813(7) 0.5047(4) 0.050(2) Uani 0.25 1 d PDU D 3
F20C F 0.3451(3) 0.2124(11) 0.5389(5) 0.063(2) Uani 0.25 1 d PDU D 3
F21C F 0.2914(3) 0.2134(10) 0.5356(5) 0.062(2) Uani 0.25 1 d PDU D 3
C88 C 0.27553(9) -0.1108(3) 0.66440(14) 0.0492(9) Uani 1 1 d DU . .
F22A F 0.26104(14) -0.1531(5) 0.61454(17) 0.0404(14) Uani 0.50 1 d PDU E 1
F23A F 0.25006(15) -0.0780(5) 0.6865(3) 0.0593(15) Uani 0.50 1 d PDU E 1
F24A F 0.29089(17) -0.1899(5) 0.6960(2) 0.0526(16) Uani 0.50 1 d PDU E 1
F22B F 0.2503(2) -0.1344(12) 0.6214(3) 0.055(2) Uani 0.25 1 d PDU E 2
F23B F 0.2621(3) -0.0958(10) 0.7089(3) 0.0517(18) Uani 0.25 1 d PDU E 2
F24B F 0.2949(3) -0.1976(8) 0.6760(5) 0.049(2) Uani 0.25 1 d PDU E 2
F22C F 0.2706(3) -0.1812(9) 0.6236(4) 0.054(2) Uani 0.25 1 d PDU E 3
F23C F 0.2452(2) -0.0623(9) 0.6603(5) 0.052(2) Uani 0.25 1 d PDU E 3
F24C F 0.2817(3) -0.1618(9) 0.7127(3) 0.054(2) Uani 0.25 1 d PDU E 3
C1H C 0.2397(3) 0.7379(11) 0.8127(6) 0.070(2) Uani 0.50 1 d PU . .
H1H1 H 0.2396 0.8095 0.7983 0.105 Uiso 0.50 1 calc PR . .
H1H2 H 0.2184 0.7250 0.8248 0.105 Uiso 0.50 1 calc PR . .
H1H3 H 0.2417 0.6880 0.7833 0.105 Uiso 0.50 1 calc PR . .
C2H C 0.2707(3) 0.7239(11) 0.8634(6) 0.0699(18) Uani 0.50 1 d PU . .
H2H1 H 0.2697 0.7766 0.8926 0.084 Uiso 0.50 1 calc PR . .
H2H2 H 0.2702 0.6532 0.8799 0.084 Uiso 0.50 1 calc PR . .
C3H C 0.3039(3) 0.7382(11) 0.8417(6) 0.0684(17) Uani 0.50 1 d PU . .
H3H1 H 0.3009 0.6991 0.8061 0.082 Uiso 0.50 1 calc PR . .
H3H2 H 0.3056 0.8134 0.8327 0.082 Uiso 0.50 1 calc PR . .
C4H C 0.3364(4) 0.7070(11) 0.8766(6) 0.0701(17) Uani 0.50 1 d PU . .
H4H1 H 0.3389 0.7455 0.9123 0.084 Uiso 0.50 1 calc PR . .
H4H2 H 0.3344 0.6318 0.8853 0.084 Uiso 0.50 1 calc PR . .
C5H C 0.3662(4) 0.7178(11) 0.8605(6) 0.0712(18) Uani 0.50 1 d PU . .
H5H1 H 0.3610 0.7283 0.8196 0.085 Uiso 0.50 1 calc PR . .
H5H2 H 0.3776 0.7822 0.8780 0.085 Uiso 0.50 1 calc PR . .
C6H C 0.3869(4) 0.6428(11) 0.8724(5) 0.071(2) Uani 0.50 1 d PU . .
H6H1 H 0.3750 0.5768 0.8601 0.107 Uiso 0.50 1 calc PR . .
H6H2 H 0.3960 0.6406 0.9129 0.107 Uiso 0.50 1 calc PR . .
H6H3 H 0.4057 0.6525 0.8534 0.107 Uiso 0.50 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
Rh1 0.0220(2) 0.0268(2) 0.0296(2) -0.00289(13) 0.00717(14) -0.00064(13)
N1 0.060(3) 0.046(3) 0.081(4) 0.029(2) 0.007(3) 0.021(2)
C1 0.022(2) 0.027(2) 0.0202(19) 0.0008(16) 0.0062(15) 0.0015(17)
C2 0.023(2) 0.025(2) 0.029(2) 0.0059(17) 0.0102(16) 0.0029(17)
C3 0.029(2) 0.027(2) 0.038(2) 0.0028(19) 0.0096(18) 0.0026(18)
C4 0.037(3) 0.027(3) 0.058(3) 0.005(2) 0.018(2) 0.008(2)
C5 0.027(2) 0.034(3) 0.063(3) 0.022(2) 0.014(2) 0.009(2)
C6 0.036(3) 0.048(3) 0.039(3) 0.018(2) 0.003(2) 0.005(2)
C7 0.028(2) 0.035(3) 0.029(2) 0.0023(19) 0.0050(17) 0.0015(19)
N11 0.0210(17) 0.0249(19) 0.0200(16) 0.0003(13) 0.0056(13) 0.0020(14)
N12 0.0247(18) 0.0261(19) 0.0253(17) 0.0001(15) 0.0094(14) 0.0016(15)
C13 0.040(3) 0.036(3) 0.021(2) 0.0019(18) 0.0123(18) 0.002(2)
C14 0.043(3) 0.047(3) 0.021(2) -0.001(2) 0.0026(19) 0.002(2)
C15 0.026(2) 0.035(3) 0.027(2) -0.0025(18) -0.0015(17) -0.0008(19)
N21 0.0214(17) 0.028(2) 0.0231(17) -0.0044(14) 0.0034(13) 0.0041(14)
N22 0.0256(18) 0.029(2) 0.0290(18) -0.0059(15) 0.0071(14) -0.0005(15)
C23 0.034(2) 0.033(3) 0.042(3) -0.016(2) -0.001(2) 0.000(2)
C24 0.038(3) 0.050(3) 0.044(3) -0.026(2) 0.009(2) 0.004(2)
C25 0.029(2) 0.050(3) 0.036(2) -0.013(2) 0.0111(19) 0.005(2)
N31 0.0216(17) 0.030(2) 0.0285(18) 0.0047(15) 0.0085(14) 0.0061(15)
N32 0.0239(19) 0.037(2) 0.038(2) 0.0016(17) 0.0067(15) 0.0095(17)
C33 0.022(2) 0.045(3) 0.040(3) 0.002(2) 0.0081(18) 0.000(2)
C34 0.028(3) 0.052(3) 0.060(3) 0.012(3) 0.015(2) -0.006(2)
C35 0.031(2) 0.034(3) 0.045(3) 0.006(2) 0.011(2) -0.002(2)
C41 0.028(2) 0.033(3) 0.049(3) -0.004(2) 0.016(2) 0.002(2)
C42 0.031(2) 0.042(3) 0.043(3) 0.002(2) 0.021(2) 0.003(2)
C43 0.033(3) 0.036(3) 0.061(3) 0.005(2) 0.021(2) -0.004(2)
C44 0.028(2) 0.033(3) 0.054(3) -0.008(2) 0.002(2) -0.002(2)
C45 0.023(2) 0.044(3) 0.040(3) 0.000(2) 0.0046(19) -0.006(2)
C46 0.027(2) 0.034(3) 0.055(3) 0.005(2) 0.009(2) 0.001(2)
C47 0.027(2) 0.050(3) 0.067(3) -0.006(3) 0.016(2) -0.006(2)
B1 0.021(2) 0.023(2) 0.024(2) -0.0024(18) 0.0065(17) -0.0019(19)
C51 0.026(2) 0.015(2) 0.025(2) -0.0022(16) 0.0065(16) -0.0016(16)
C52 0.028(2) 0.027(2) 0.031(2) -0.0031(18) 0.0091(17) -0.0003(18)
C53 0.034(2) 0.028(2) 0.037(2) -0.0036(19) 0.0139(19) -0.0038(19)
C54 0.048(3) 0.037(3) 0.026(2) -0.0003(19) 0.016(2) -0.006(2)
C55 0.041(3) 0.029(2) 0.025(2) -0.0018(18) 0.0063(18) 0.000(2)
C56 0.026(2) 0.026(2) 0.029(2) -0.0020(18) 0.0073(16) -0.0036(18)
C57 0.044(3) 0.050(3) 0.051(3) -0.007(3) 0.028(2) -0.003(3)
F1 0.049(2) 0.089(3) 0.107(3) 0.028(2) 0.0471(19) 0.0269(19)
F2 0.055(2) 0.059(2) 0.129(3) -0.022(2) 0.054(2) -0.0208(18)
F3 0.067(2) 0.109(3) 0.074(2) -0.041(2) 0.0475(19) -0.013(2)
C58 0.048(3) 0.053(3) 0.030(2) 0.006(2) 0.003(2) 0.000(3)
F4 0.095(3) 0.177(5) 0.0306(18) 0.024(2) 0.0048(19) 0.036(3)
F5 0.150(4) 0.039(2) 0.133(4) -0.005(2) -0.085(3) 0.030(2)
F6 0.051(2) 0.095(3) 0.068(2) 0.019(2) -0.0122(17) -0.001(2)
C61 0.0215(19) 0.022(2) 0.0196(18) -0.0020(16) 0.0014(15) -0.0024(16)
C62 0.024(2) 0.022(2) 0.025(2) -0.0009(16) 0.0075(15) -0.0038(17)
C63 0.027(2) 0.020(2) 0.026(2) -0.0008(16) 0.0018(16) -0.0014(17)
C64 0.026(2) 0.023(2) 0.025(2) -0.0053(17) 0.0042(16) 0.0014(17)
C65 0.0204(19) 0.023(2) 0.0217(19) -0.0017(16) 0.0036(15) 0.0001(16)
C66 0.022(2) 0.020(2) 0.0231(19) -0.0003(16) 0.0009(15) 0.0007(16)
C67 0.0497(18) 0.0241(15) 0.0450(16) 0.0013(13) 0.0181(14) -0.0020(14)
F7A 0.056(2) 0.028(3) 0.061(3) 0.003(3) 0.024(2) -0.011(2)
F8A 0.049(3) 0.020(2) 0.047(2) -0.008(2) 0.011(2) 0.000(3)
F9A 0.056(3) 0.032(3) 0.036(2) 0.017(2) 0.023(2) -0.001(3)
F7B 0.057(3) 0.020(4) 0.048(4) 0.005(4) 0.017(3) -0.011(3)
F8B 0.059(3) 0.025(4) 0.055(4) -0.003(4) 0.021(3) 0.003(3)
F9B 0.056(4) 0.030(4) 0.046(2) 0.009(3) 0.017(3) 0.003(4)
F7C 0.056(3) 0.024(4) 0.053(4) 0.006(3) 0.024(3) -0.004(3)
F8C 0.054(4) 0.025(4) 0.049(3) -0.004(3) 0.015(3) -0.003(4)
F9C 0.051(3) 0.028(4) 0.046(4) 0.014(4) 0.012(3) -0.006(3)
C68 0.022(2) 0.029(2) 0.028(2) 0.0014(18) 0.0056(16) 0.0021(18)
F10 0.0307(14) 0.0417(16) 0.0569(17) 0.0135(13) 0.0228(12) 0.0124(12)
F11 0.0404(15) 0.0523(18) 0.0242(12) 0.0053(11) 0.0095(11) 0.0013(13)
F12 0.0352(14) 0.0311(15) 0.0480(15) -0.0001(12) 0.0147(12) -0.0107(12)
C71 0.029(2) 0.025(2) 0.0192(19) -0.0006(16) 0.0109(16) 0.0017(18)
C72 0.028(2) 0.022(2) 0.025(2) 0.0022(16) 0.0058(17) 0.0026(17)
C73 0.038(2) 0.022(2) 0.027(2) 0.0038(17) 0.0053(18) -0.0049(19)
C74 0.049(3) 0.019(2) 0.029(2) 0.0001(18) 0.010(2) 0.000(2)
C75 0.042(3) 0.028(2) 0.028(2) 0.0036(18) 0.0104(19) 0.005(2)
C76 0.029(2) 0.024(2) 0.024(2) 0.0006(17) 0.0076(17) 0.0001(18)
C77 0.0482(18) 0.0289(17) 0.0519(18) 0.0093(13) -0.0015(15) -0.0084(13)
F13A 0.034(3) 0.008(2) 0.061(3) -0.004(2) 0.020(2) 0.004(2)
F14A 0.042(3) 0.033(2) 0.066(3) 0.013(2) -0.022(3) -0.0083(18)
F15A 0.059(3) 0.040(3) 0.032(2) 0.012(2) -0.013(2) -0.009(3)
F13B 0.055(4) 0.043(4) 0.058(3) 0.015(3) 0.003(3) -0.011(4)
F14B 0.035(4) 0.028(3) 0.051(4) 0.008(3) 0.002(3) -0.009(3)
F15B 0.059(4) 0.023(3) 0.054(4) 0.010(3) -0.006(4) -0.005(3)
F13C 0.051(4) 0.027(3) 0.060(4) 0.005(3) 0.009(4) -0.010(3)
F14C 0.045(4) 0.029(3) 0.067(4) 0.005(3) -0.011(4) -0.008(3)
F15C 0.060(4) 0.050(4) 0.053(2) 0.012(3) -0.010(3) -0.014(4)
C78 0.0553(19) 0.0353(18) 0.0417(17) 0.0099(14) 0.0135(13) 0.0156(16)
F16A 0.068(3) 0.033(2) 0.038(3) 0.011(2) 0.015(3) 0.015(2)
F17A 0.059(3) 0.041(3) 0.035(2) 0.018(2) 0.005(2) 0.012(2)
F18A 0.047(3) 0.037(3) 0.050(3) 0.006(2) 0.015(2) 0.018(2)
F16B 0.063(4) 0.035(3) 0.060(4) 0.010(3) 0.009(4) 0.013(3)
F17B 0.062(4) 0.041(4) 0.041(2) 0.019(3) 0.010(3) 0.019(4)
F18B 0.049(3) 0.035(4) 0.045(4) 0.009(4) 0.012(3) 0.019(3)
F16C 0.056(4) 0.039(4) 0.040(4) 0.014(3) 0.013(3) 0.019(3)
F17C 0.052(4) 0.041(4) 0.056(4) 0.011(3) 0.010(3) 0.017(3)
F18C 0.061(4) 0.044(4) 0.044(3) 0.012(3) 0.019(3) 0.024(3)
C81 0.024(2) 0.022(2) 0.024(2) -0.0043(16) 0.0080(16) 0.0022(17)
C82 0.033(2) 0.026(2) 0.028(2) -0.0043(18) 0.0071(17) -0.0027(18)
C83 0.044(3) 0.027(2) 0.026(2) -0.0021(18) 0.0029(19) -0.006(2)
C84 0.035(3) 0.045(3) 0.030(2) -0.004(2) -0.0033(19) 0.000(2)
C85 0.024(2) 0.031(2) 0.036(2) -0.0035(19) 0.0068(17) -0.0030(18)
C86 0.024(2) 0.027(2) 0.027(2) -0.0001(17) 0.0064(16) 0.0011(18)
C87 0.085(3) 0.051(2) 0.0295(16) -0.0010(15) 0.0000(17) -0.018(2)
F19A 0.093(4) 0.063(3) 0.025(2) -0.001(2) -0.004(3) -0.025(3)
F20A 0.089(3) 0.065(3) 0.034(3) 0.004(3) 0.010(2) -0.022(3)
F21A 0.106(4) 0.047(2) 0.043(3) 0.005(2) -0.001(3) -0.014(3)
F19B 0.103(4) 0.061(4) 0.035(4) -0.010(3) 0.007(3) -0.017(4)
F20B 0.070(5) 0.047(3) 0.019(4) 0.008(3) 0.000(4) -0.015(3)
F21B 0.089(3) 0.055(4) 0.029(4) -0.002(4) -0.010(3) -0.024(3)
F19C 0.069(5) 0.056(4) 0.022(3) -0.001(3) 0.000(4) -0.016(3)
F20C 0.094(4) 0.054(4) 0.037(4) 0.002(4) 0.001(4) -0.026(3)
F21C 0.095(4) 0.052(4) 0.033(4) 0.000(3) 0.003(4) -0.010(3)
C88 0.0358(18) 0.064(2) 0.0467(18) 0.0026(15) 0.0062(14) -0.0168(16)
F22A 0.018(3) 0.050(3) 0.050(2) 0.000(2) 0.0005(19) -0.014(2)
F23A 0.050(3) 0.081(3) 0.053(3) 0.000(3) 0.024(2) -0.021(2)
F24A 0.048(3) 0.065(3) 0.044(3) 0.018(3) 0.008(3) -0.026(2)
F22B 0.035(4) 0.070(4) 0.054(3) 0.002(3) 0.003(3) -0.025(3)
F23B 0.037(4) 0.066(4) 0.054(3) 0.001(4) 0.013(3) -0.018(3)
F24B 0.042(4) 0.059(4) 0.047(4) 0.007(4) 0.014(3) -0.016(3)
F22C 0.043(4) 0.060(4) 0.055(3) -0.002(3) 0.006(4) -0.020(3)
F23C 0.037(3) 0.067(4) 0.051(4) 0.004(3) 0.008(3) -0.016(3)
F24C 0.038(4) 0.071(4) 0.051(3) 0.011(3) 0.005(4) -0.022(3)
C1H 0.063(4) 0.061(5) 0.086(5) 0.033(4) 0.016(4) -0.020(4)
C2H 0.068(4) 0.061(4) 0.079(4) 0.012(3) 0.013(3) -0.018(3)
C3H 0.067(4) 0.061(4) 0.075(4) 0.006(3) 0.012(3) -0.016(3)
C4H 0.069(4) 0.064(4) 0.075(4) 0.002(3) 0.011(3) -0.013(3)
C5H 0.070(4) 0.067(4) 0.075(4) -0.001(3) 0.012(3) -0.013(3)
C6H 0.080(5) 0.066(5) 0.070(5) 0.001(4) 0.023(4) -0.009(4)

_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 N22 2.069(4) . ?
Rh1 N12 2.075(3) . ?
Rh1 C41 2.110(5) . ?
Rh1 C45 2.118(4) . ?
Rh1 C42 2.124(5) . ?
Rh1 C44 2.137(4) . ?
N1 C5 1.389(6) . ?
C1 N31 1.442(5) . ?
C1 N21 1.474(5) . ?
C1 N11 1.481(5) . ?
C1 C2 1.517(5) . ?
C2 C3 1.388(6) . ?
C2 C7 1.389(5) . ?
C3 C4 1.384(6) . ?
C4 C5 1.392(7) . ?
C5 C6 1.375(7) . ?
C6 C7 1.398(6) . ?
N11 N12 1.362(5) . ?
N11 C15 1.365(5) . ?
N12 C13 1.330(5) . ?
C13 C14 1.388(6) . ?
C14 C15 1.349(7) . ?
N21 C25 1.346(6) . ?
N21 N22 1.364(5) . ?
N22 C23 1.344(5) . ?
C23 C24 1.370(7) . ?
C24 C25 1.379(7) . ?
N31 C35 1.347(6) . ?
N31 N32 1.371(5) . ?
N32 C33 1.303(6) . ?
C33 C34 1.409(7) . ?
C34 C35 1.344(7) . ?
C41 C42 1.390(7) . ?
C41 C46 1.543(6) . ?
C42 C43 1.544(7) . ?
C43 C47 1.518(7) . ?
C43 C44 1.523(8) . ?
C44 C45 1.391(7) . ?
C45 C46 1.515(7) . ?
C46 C47 1.538(7) . ?
B1 C51 1.638(6) . ?
B1 C71 1.645(6) . ?
B1 C81 1.646(5) . ?
B1 C61 1.650(6) . ?
C51 C52 1.389(6) . ?
C51 C56 1.401(5) . ?
C52 C53 1.376(6) . ?
C53 C54 1.393(6) . ?
C53 C57 1.483(7) . ?
C54 C55 1.392(7) . ?
C55 C56 1.392(6) . ?
C55 C58 1.495(6) . ?
C57 F2 1.322(6) . ?
C57 F3 1.331(6) . ?
C57 F1 1.335(6) . ?
C58 F5 1.283(6) . ?
C58 F4 1.319(6) . ?
C58 F6 1.320(6) . ?
C61 C66 1.390(6) . ?
C61 C62 1.398(6) . ?
C62 C63 1.392(6) . ?
C63 C64 1.356(6) . ?
C63 C67 1.520(5) . ?
C64 C65 1.382(6) . ?
C65 C66 1.397(6) . ?
C65 C68 1.487(6) . ?
C67 F9A 1.327(4) . ?
C67 F9B 1.328(4) . ?
C67 F8C 1.329(4) . ?
C67 F8A 1.331(4) . ?
C67 F8B 1.335(4) . ?
C67 F7B 1.337(4) . ?
C67 F7A 1.339(4) . ?
C67 F7C 1.341(4) . ?
C67 F9C 1.346(4) . ?
C68 F10 1.334(5) . ?
C68 F12 1.337(5) . ?
C68 F11 1.352(4) . ?
C71 C76 1.392(6) . ?
C71 C72 1.406(6) . ?
C72 C73 1.384(6) . ?
C73 C74 1.386(6) . ?
C73 C77 1.494(5) . ?
C74 C75 1.375(6) . ?
C75 C76 1.396(6) . ?
C75 C78 1.507(5) . ?
C77 F14A 1.317(4) . ?
C77 F13B 1.323(4) . ?
C77 F15C 1.324(4) . ?
C77 F13A 1.328(4) . ?
C77 F14B 1.331(4) . ?
C77 F13C 1.335(4) . ?
C77 F15B 1.346(4) . ?
C77 F15A 1.359(4) . ?
C77 F14C 1.363(4) . ?
C78 F17B 1.328(4) . ?
C78 F18A 1.329(4) . ?
C78 F18B 1.330(4) . ?
C78 F16C 1.331(4) . ?
C78 F17C 1.331(4) . ?
C78 F16A 1.332(4) . ?
C78 F16B 1.334(4) . ?
C78 F18C 1.335(4) . ?
C78 F17A 1.349(4) . ?
C81 C86 1.400(6) . ?
C81 C82 1.405(6) . ?
C82 C83 1.395(6) . ?
C83 C84 1.380(7) . ?
C83 C87 1.504(6) . ?
C84 C85 1.378(6) . ?
C85 C86 1.398(5) . ?
C85 C88 1.508(6) . ?
C87 F21A 1.317(4) . ?
C87 F20C 1.323(4) . ?
C87 F19A 1.324(4) . ?
C87 F19B 1.325(4) . ?
C87 F19C 1.334(4) . ?
C87 F20B 1.336(4) . ?
C87 F21B 1.338(4) . ?
C87 F21C 1.351(4) . ?
C87 F20A 1.371(4) . ?
C88 F22B 1.322(4) . ?
C88 F24C 1.327(4) . ?
C88 F23A 1.328(4) . ?
C88 F22C 1.328(4) . ?
C88 F23B 1.334(4) . ?
C88 F24A 1.336(4) . ?
C88 F22A 1.345(4) . ?
C88 F24B 1.347(4) . ?
C88 F23C 1.349(4) . ?
C1H C2H 1.559(16) . ?
C2H C3H 1.554(19) . ?
C3H C4H 1.447(17) . ?
C4H C5H 1.34(2) . ?
C5H C6H 1.258(18) . ?

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
N22 Rh1 N12 86.28(13) . . ?
N22 Rh1 C41 157.76(17) . . ?
N12 Rh1 C41 99.10(16) . . ?
N22 Rh1 C45 99.53(17) . . ?
N12 Rh1 C45 156.29(17) . . ?
C41 Rh1 C45 67.41(19) . . ?
N22 Rh1 C42 161.15(16) . . ?
N12 Rh1 C42 101.83(16) . . ?
C41 Rh1 C42 38.34(18) . . ?
C45 Rh1 C42 79.9(2) . . ?
N22 Rh1 C44 101.06(17) . . ?
N12 Rh1 C44 162.86(18) . . ?
C41 Rh1 C44 79.98(19) . . ?
C45 Rh1 C44 38.16(19) . . ?
C42 Rh1 C44 66.8(2) . . ?
N31 C1 N21 107.8(3) . . ?
N31 C1 N11 108.3(3) . . ?
N21 C1 N11 108.4(3) . . ?
N31 C1 C2 111.4(3) . . ?
N21 C1 C2 111.2(3) . . ?
N11 C1 C2 109.5(3) . . ?
C3 C2 C7 119.4(4) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.6(4) . . ?
C4 C3 C2 120.2(4) . . ?
C3 C4 C5 120.6(5) . . ?
C6 C5 N1 120.9(5) . . ?
C6 C5 C4 119.3(4) . . ?
N1 C5 C4 119.8(5) . . ?
C5 C6 C7 120.5(4) . . ?
C2 C7 C6 120.0(4) . . ?
N12 N11 C15 110.5(3) . . ?
N12 N11 C1 119.5(3) . . ?
C15 N11 C1 128.3(4) . . ?
C13 N12 N11 105.3(3) . . ?
C13 N12 Rh1 133.7(3) . . ?
N11 N12 Rh1 121.0(2) . . ?
N12 C13 C14 110.8(4) . . ?
C15 C14 C13 106.4(4) . . ?
C14 C15 N11 107.1(4) . . ?
C25 N21 N22 111.4(3) . . ?
C25 N21 C1 129.6(4) . . ?
N22 N21 C1 118.3(3) . . ?
C23 N22 N21 104.9(4) . . ?
C23 N22 Rh1 132.0(3) . . ?
N21 N22 Rh1 122.9(3) . . ?
N22 C23 C24 110.8(4) . . ?
C23 C24 C25 106.4(4) . . ?
N21 C25 C24 106.5(4) . . ?
C35 N31 N32 111.4(4) . . ?
C35 N31 C1 128.5(4) . . ?
N32 N31 C1 120.0(3) . . ?
C33 N32 N31 104.5(4) . . ?
N32 C33 C34 111.6(4) . . ?
C35 C34 C33 105.3(4) . . ?
C34 C35 N31 107.1(4) . . ?
C42 C41 C46 106.1(4) . . ?
C42 C41 Rh1 71.4(3) . . ?
C46 C41 Rh1 95.9(3) . . ?
C41 C42 C43 105.7(4) . . ?
C41 C42 Rh1 70.3(3) . . ?
C43 C42 Rh1 96.7(3) . . ?
C47 C43 C44 101.9(4) . . ?
C47 C43 C42 101.1(4) . . ?
C44 C43 C42 99.8(4) . . ?
C45 C44 C43 105.8(4) . . ?
C45 C44 Rh1 70.2(3) . . ?
C43 C44 Rh1 96.8(3) . . ?
C44 C45 C46 106.5(4) . . ?
C44 C45 Rh1 71.7(3) . . ?
C46 C45 Rh1 96.4(3) . . ?
C45 C46 C47 101.3(4) . . ?
C45 C46 C41 100.2(4) . . ?
C47 C46 C41 100.2(4) . . ?
C43 C47 C46 94.1(4) . . ?
C51 B1 C71 105.6(3) . . ?
C51 B1 C81 112.5(3) . . ?
C71 B1 C81 110.5(3) . . ?
C51 B1 C61 111.9(3) . . ?
C71 B1 C61 113.8(3) . . ?
C81 B1 C61 102.7(3) . . ?
C52 C51 C56 115.8(4) . . ?
C52 C51 B1 122.0(3) . . ?
C56 C51 B1 122.2(4) . . ?
C53 C52 C51 123.4(4) . . ?
C52 C53 C54 120.3(4) . . ?
C52 C53 C57 122.0(4) . . ?
C54 C53 C57 117.6(4) . . ?
C55 C54 C53 117.8(4) . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 C58 119.3(4) . . ?
C54 C55 C58 119.5(4) . . ?
C55 C56 C51 121.7(4) . . ?
F2 C57 F3 106.1(4) . . ?
F2 C57 F1 106.8(5) . . ?
F3 C57 F1 105.2(5) . . ?
F2 C57 C53 112.6(4) . . ?
F3 C57 C53 113.0(4) . . ?
F1 C57 C53 112.5(4) . . ?
F5 C58 F4 108.1(5) . . ?
F5 C58 F6 106.1(5) . . ?
F4 C58 F6 103.5(4) . . ?
F5 C58 C55 112.8(4) . . ?
F4 C58 C55 112.5(5) . . ?
F6 C58 C55 113.1(4) . . ?
C66 C61 C62 115.6(4) . . ?
C66 C61 B1 124.8(4) . . ?
C62 C61 B1 119.3(4) . . ?
C63 C62 C61 122.0(4) . . ?
C64 C63 C62 121.0(4) . . ?
C64 C63 C67 119.5(4) . . ?
C62 C63 C67 119.5(4) . . ?
C63 C64 C65 119.0(4) . . ?
C64 C65 C66 120.0(4) . . ?
C64 C65 C68 120.0(4) . . ?
C66 C65 C68 120.0(4) . . ?
C61 C66 C65 122.3(4) . . ?
F9A C67 F9B 27.1(4) . . ?
F9A C67 F8C 124.0(7) . . ?
F9B C67 F8C 131.0(9) . . ?
F9A C67 F8A 108.1(4) . . ?
F9B C67 F8A 125.7(6) . . ?
F8C C67 F8A 24.0(5) . . ?
F9A C67 F8B 84.7(5) . . ?
F9B C67 F8B 107.1(4) . . ?
F8C C67 F8B 49.0(6) . . ?
F8A C67 F8B 25.7(4) . . ?
F9A C67 F7B 129.7(6) . . ?
F9B C67 F7B 107.2(4) . . ?
F8C C67 F7B 59.1(6) . . ?
F8A C67 F7B 83.0(5) . . ?
F8B C67 F7B 106.2(4) . . ?
F9A C67 F7A 107.6(3) . . ?
F9B C67 F7A 82.1(5) . . ?
F8C C67 F7A 83.6(5) . . ?
F8A C67 F7A 106.2(3) . . ?
F8B C67 F7A 125.0(6) . . ?
F7B C67 F7A 27.2(4) . . ?
F9A C67 F7C 80.0(5) . . ?
F9B C67 F7C 53.4(6) . . ?
F8C C67 F7C 106.7(4) . . ?
F8A C67 F7C 124.9(6) . . ?
F8B C67 F7C 132.1(8) . . ?
F7B C67 F7C 56.0(6) . . ?
F7A C67 F7C 29.2(4) . . ?
F9A C67 F9C 27.2(4) . . ?
F9B C67 F9C 54.1(6) . . ?
F8C C67 F9C 106.2(4) . . ?
F8A C67 F9C 85.4(5) . . ?
F8B C67 F9C 60.1(6) . . ?
F7B C67 F9C 142.8(8) . . ?
F7A C67 F9C 129.9(6) . . ?
F7C C67 F9C 105.2(4) . . ?
F9A C67 C63 111.7(4) . . ?
F9B C67 C63 114.8(6) . . ?
F8C C67 C63 114.1(6) . . ?
F8A C67 C63 111.3(4) . . ?
F8B C67 C63 112.4(6) . . ?
F7B C67 C63 108.6(6) . . ?
F7A C67 C63 111.6(4) . . ?
F7C C67 C63 115.5(6) . . ?
F9C C67 C63 108.5(6) . . ?
F10 C68 F12 106.4(3) . . ?
F10 C68 F11 105.5(3) . . ?
F12 C68 F11 105.3(3) . . ?
F10 C68 C65 113.4(3) . . ?
F12 C68 C65 113.3(4) . . ?
F11 C68 C65 112.2(3) . . ?
C76 C71 C72 115.7(4) . . ?
C76 C71 B1 121.9(4) . . ?
C72 C71 B1 122.2(3) . . ?
C73 C72 C71 121.9(4) . . ?
C72 C73 C74 121.1(4) . . ?
C72 C73 C77 122.3(4) . . ?
C74 C73 C77 116.6(4) . . ?
C75 C74 C73 118.4(4) . . ?
C74 C75 C76 120.3(4) . . ?
C74 C75 C78 120.9(4) . . ?
C76 C75 C78 118.7(4) . . ?
C71 C76 C75 122.6(4) . . ?
F14A C77 F13B 89.8(7) . . ?
F14A C77 F15C 71.5(5) . . ?
F13B C77 F15C 129.9(8) . . ?
F14A C77 F13A 109.2(4) . . ?
F13B C77 F13A 23.1(5) . . ?
F15C C77 F13A 123.4(6) . . ?
F14A C77 F14B 21.4(6) . . ?
F13B C77 F14B 108.1(4) . . ?
F15C C77 F14B 51.2(6) . . ?
F13A C77 F14B 123.7(8) . . ?
F14A C77 F13C 121.7(7) . . ?
F13B C77 F13C 44.8(6) . . ?
F15C C77 F13C 107.4(4) . . ?
F13A C77 F13C 22.3(5) . . ?
F14B C77 F13C 128.7(9) . . ?
F14A C77 F15B 122.9(7) . . ?
F13B C77 F15B 106.4(4) . . ?
F15C C77 F15B 56.0(6) . . ?
F13A C77 F15B 85.1(5) . . ?
F14B C77 F15B 105.7(4) . . ?
F13C C77 F15B 62.9(6) . . ?
F14A C77 F15A 106.2(3) . . ?
F13B C77 F15A 123.9(7) . . ?
F15C C77 F15A 35.4(5) . . ?
F13A C77 F15A 104.9(3) . . ?
F14B C77 F15A 86.6(5) . . ?
F13C C77 F15A 83.4(5) . . ?
F15B C77 F15A 22.1(5) . . ?
F14A C77 F14C 34.6(4) . . ?
F13B C77 F14C 61.7(6) . . ?
F15C C77 F14C 105.2(4) . . ?
F13A C77 F14C 84.4(5) . . ?
F14B C77 F14C 55.9(6) . . ?
F13C C77 F14C 104.2(4) . . ?
F15B C77 F14C 146.0(8) . . ?
F15A C77 F14C 137.7(5) . . ?
F14A C77 C73 113.7(4) . . ?
F13B C77 C73 111.2(7) . . ?
F15C C77 C73 118.9(6) . . ?
F13A C77 C73 112.1(4) . . ?
F14B C77 C73 114.7(7) . . ?
F13C C77 C73 116.0(6) . . ?
F15B C77 C73 110.3(7) . . ?
F15A C77 C73 110.2(4) . . ?
F14C C77 C73 103.6(5) . . ?
F17B C78 F18A 125.0(6) . . ?
F17B C78 F18B 107.3(4) . . ?
F18A C78 F18B 27.0(5) . . ?
F17B C78 F16C 55.1(6) . . ?
F18A C78 F16C 126.8(6) . . ?
F18B C78 F16C 137.7(8) . . ?
F17B C78 F17C 56.8(6) . . ?
F18A C78 F17C 77.2(5) . . ?
F18B C78 F17C 52.7(6) . . ?
F16C C78 F17C 107.0(4) . . ?
F17B C78 F16A 79.2(5) . . ?
F18A C78 F16A 107.8(4) . . ?
F18B C78 F16A 128.5(6) . . ?
F16C C78 F16A 25.6(5) . . ?
F17C C78 F16A 123.5(6) . . ?
F17B C78 F16B 107.0(4) . . ?
F18A C78 F16B 81.5(5) . . ?
F18B C78 F16B 106.8(4) . . ?
F16C C78 F16B 56.1(6) . . ?
F17C C78 F16B 132.3(8) . . ?
F16A C78 F16B 30.5(5) . . ?
F17B C78 F18C 138.6(7) . . ?
F18A C78 F18C 31.5(5) . . ?
F18B C78 F18C 58.5(6) . . ?
F16C C78 F18C 106.8(4) . . ?
F17C C78 F18C 106.8(4) . . ?
F16A C78 F18C 82.6(5) . . ?
F16B C78 F18C 53.0(6) . . ?
F17B C78 F17A 28.4(5) . . ?
F18A C78 F17A 105.7(3) . . ?
F18B C78 F17A 82.5(5) . . ?
F16C C78 F17A 82.9(5) . . ?
F17C C78 F17A 29.9(5) . . ?
F16A C78 F17A 105.5(3) . . ?
F16B C78 F17A 128.9(6) . . ?
F18C C78 F17A 132.1(6) . . ?
F17B C78 C75 112.9(6) . . ?
F18A C78 C75 113.5(4) . . ?
F18B C78 C75 110.9(6) . . ?
F16C C78 C75 111.4(6) . . ?
F17C C78 C75 115.9(6) . . ?
F16A C78 C75 112.8(4) . . ?
F16B C78 C75 111.7(6) . . ?
F18C C78 C75 108.4(5) . . ?
F17A C78 C75 111.0(4) . . ?
C86 C81 C82 116.1(3) . . ?
C86 C81 B1 123.8(4) . . ?
C82 C81 B1 119.8(4) . . ?
C83 C82 C81 122.1(4) . . ?
C84 C83 C82 120.3(4) . . ?
C84 C83 C87 121.1(4) . . ?
C82 C83 C87 118.6(4) . . ?
C85 C84 C83 119.0(4) . . ?
C84 C85 C86 120.9(4) . . ?
C84 C85 C88 120.4(4) . . ?
C86 C85 C88 118.7(4) . . ?
C85 C86 C81 121.6(4) . . ?
F21A C87 F20C 65.1(6) . . ?
F21A C87 F19A 109.0(4) . . ?
F20C C87 F19A 120.9(7) . . ?
F21A C87 F19B 125.1(7) . . ?
F20C C87 F19B 69.4(6) . . ?
F19A C87 F19B 70.6(5) . . ?
F21A C87 F19C 132.3(6) . . ?
F20C C87 F19C 107.7(4) . . ?
F19A C87 F19C 31.1(5) . . ?
F19B C87 F19C 42.7(6) . . ?
F21A C87 F20B 29.8(5) . . ?
F20C C87 F20B 38.4(6) . . ?
F19A C87 F20B 129.0(6) . . ?
F19B C87 F20B 106.7(4) . . ?
F19C C87 F20B 136.9(8) . . ?
F21A C87 F21B 77.7(5) . . ?
F20C C87 F21B 125.7(8) . . ?
F19A C87 F21B 38.9(5) . . ?
F19B C87 F21B 107.3(4) . . ?
F19C C87 F21B 69.9(5) . . ?
F20B C87 F21B 105.9(4) . . ?
F21A C87 F21C 44.3(5) . . ?
F20C C87 F21C 106.2(4) . . ?
F19A C87 F21C 74.2(5) . . ?
F19B C87 F21C 133.7(7) . . ?
F19C C87 F21C 105.0(4) . . ?
F20B C87 F21C 74.1(6) . . ?
F21B C87 F21C 36.3(5) . . ?
F21A C87 F20A 104.8(4) . . ?
F20C C87 F20A 40.0(6) . . ?
F19A C87 F20A 103.9(4) . . ?
F19B C87 F20A 34.8(5) . . ?
F19C C87 F20A 77.5(6) . . ?
F20B C87 F20A 78.1(6) . . ?
F21B C87 F20A 135.4(6) . . ?
F21C C87 F20A 140.6(6) . . ?
F21A C87 C83 113.4(4) . . ?
F20C C87 C83 120.4(6) . . ?
F19A C87 C83 115.4(4) . . ?
F19B C87 C83 115.3(6) . . ?
F19C C87 C83 110.1(6) . . ?
F20B C87 C83 111.3(6) . . ?
F21B C87 C83 109.9(6) . . ?
F21C C87 C83 106.4(6) . . ?
F20A C87 C83 109.4(4) . . ?
F22B C88 F24C 123.8(9) . . ?
F22B C88 F23A 82.9(5) . . ?
F24C C88 F23A 78.1(5) . . ?
F22B C88 F22C 44.4(7) . . ?
F24C C88 F22C 108.0(4) . . ?
F23A C88 F22C 121.5(7) . . ?
F22B C88 F23B 108.0(4) . . ?
F24C C88 F23B 50.7(6) . . ?
F23A C88 F23B 29.8(4) . . ?
F22C C88 F23B 134.0(9) . . ?
F22B C88 F24A 117.5(8) . . ?
F24C C88 F24A 30.9(5) . . ?
F23A C88 F24A 107.3(4) . . ?
F22C C88 F24A 84.1(6) . . ?
F23B C88 F24A 81.5(5) . . ?
F22B C88 F22A 23.8(5) . . ?
F24C C88 F22A 124.9(7) . . ?
F23A C88 F22A 106.5(3) . . ?
F22C C88 F22A 23.1(5) . . ?
F23B C88 F22A 129.1(6) . . ?
F24A C88 F22A 105.9(4) . . ?
F22B C88 F24B 106.5(4) . . ?
F24C C88 F24B 54.9(6) . . ?
F23A C88 F24B 129.3(6) . . ?
F22C C88 F24B 65.5(7) . . ?
F23B C88 F24B 105.3(4) . . ?
F24A C88 F24B 24.0(5) . . ?
F22A C88 F24B 88.5(6) . . ?
F22B C88 F23C 61.9(6) . . ?
F24C C88 F23C 105.9(4) . . ?
F23A C88 F23C 28.6(4) . . ?
F22C C88 F23C 105.9(4) . . ?
F23B C88 F23C 58.2(6) . . ?
F24A C88 F23C 132.9(6) . . ?
F22A C88 F23C 85.2(5) . . ?
F24B C88 F23C 149.5(9) . . ?
F22B C88 C85 118.5(7) . . ?
F24C C88 C85 117.5(6) . . ?
F23A C88 C85 113.8(4) . . ?
F22C C88 C85 113.2(7) . . ?
F23B C88 C85 112.6(6) . . ?
F24A C88 C85 112.6(4) . . ?
F22A C88 C85 110.3(4) . . ?
F24B C88 C85 104.9(7) . . ?
F23C C88 C85 105.3(6) . . ?
C3H C2H C1H 107.7(11) . . ?
C4H C3H C2H 119.6(12) . . ?
C5H C4H C3H 122.7(13) . . ?
C6H C5H C4H 115.9(14) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.101