#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:33:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179146 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/07/4310749.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4310749
loop_
_publ_author_name
'Elena Mas-Marzá'
'Macarena Poyatos'
'Mercedes Sanaú'
'Eduardo Peris'
_publ_section_title
;
 Carbene Complexes of Rhodium and Iridium from Tripodal N-Heterocyclic
 Carbene Ligands: Synthesis and Catalytic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2213
_journal_page_last               2219
_journal_paper_doi               10.1021/ic035317p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C34 H55 F12 N6 P2 Rh'
_chemical_formula_weight         940.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.544(7)
_cell_length_b                   10.027(2)
_cell_length_c                   28.873(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8393(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2324
_diffrn_reflns_av_sigmaI/netI    0.1915
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29035
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.569
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3872
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         15998
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.797
_refine_ls_shift/su_mean         0.189
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1776P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.3230
_reflns_number_gt                6979
_reflns_number_total             15998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035317psi20040116_055819.cif
_cod_data_source_block           compound_8-Rh
_cod_original_cell_volume        8393(3)
_cod_database_code               4310749
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'
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 0.04749(4) 0.41387(19) 0.44198(4) 0.0459(5) Uani 1 1 d . . .
N1 N -0.2075(7) 0.455(3) 0.2168(8) 0.059(6) Uani 1 1 d . . .
N2 N -0.1463(9) 0.566(2) 0.2553(10) 0.061(7) Uani 1 1 d . . .
N3 N 0.0154(7) 0.697(2) 0.4115(7) 0.045(5) Uani 1 1 d . . .
N4 N 0.0712(7) 0.701(2) 0.4877(8) 0.047(5) Uani 1 1 d . . .
N5 N -0.0467(7) 0.452(2) 0.4258(8) 0.045(5) Uani 1 1 d . . .
N6 N -0.0031(8) 0.4140(19) 0.5069(10) 0.063(7) Uani 1 1 d . . .
C1 C 0.0360(11) 0.364(3) 0.5553(11) 0.075(9) Uani 1 1 d . . .
H1A H 0.0606 0.3385 0.5489 0.090 Uiso 1 1 calc R . .
H1B H 0.0273 0.2881 0.5689 0.090 Uiso 1 1 calc R . .
C2 C 0.1106(14) 0.185(4) 0.4828(17) 0.113(13) Uani 1 1 d . . .
H2A H 0.1125 0.0971 0.4703 0.135 Uiso 1 1 calc R . .
H2B H 0.1263 0.1794 0.5216 0.135 Uiso 1 1 calc R . .
C3 C -0.0677(7) 0.602(2) 0.3452(8) 0.039(6) Uani 1 1 d . . .
C4 C 0.1168(10) 0.404(3) 0.4533(10) 0.058(7) Uani 1 1 d . . .
H4A H 0.1363 0.4821 0.4705 0.070 Uiso 1 1 calc R . .
C5 C 0.0605(9) 0.205(2) 0.4652(9) 0.062(8) Uani 1 1 d . . .
H5A H 0.0488 0.1684 0.4875 0.075 Uiso 1 1 calc R . .
C6 C -0.0210(8) 0.647(3) 0.3515(9) 0.048(6) Uani 1 1 d . . .
H6A H -0.0266 0.7191 0.3266 0.057 Uiso 1 1 calc R . .
H6B H -0.0076 0.5733 0.3423 0.057 Uiso 1 1 calc R . .
C7 C -0.1813(10) 0.651(3) 0.2456(9) 0.070(9) Uani 1 1 d . . .
H7A H -0.1781 0.7418 0.2536 0.084 Uiso 1 1 calc R . .
C9 C -0.0673(8) 0.467(3) 0.3665(9) 0.046(6) Uani 1 1 d . . .
H9A H -0.0506 0.4083 0.3554 0.055 Uiso 1 1 calc R . .
H9B H -0.0988 0.4356 0.3494 0.055 Uiso 1 1 calc R . .
C10 C 0.0525(7) 0.493(2) 0.5989(7) 0.050(6) Uani 1 1 d . . .
H10A H 0.0561 0.5742 0.5829 0.060 Uiso 1 1 calc R . .
H10B H 0.0301 0.5093 0.6102 0.060 Uiso 1 1 calc R . .
C12 C -0.0895(8) 0.706(2) 0.3676(9) 0.050(6) Uani 1 1 d . . .
H12A H -0.0707 0.7105 0.4059 0.074 Uiso 1 1 calc R . .
H12B H -0.1200 0.6774 0.3581 0.074 Uiso 1 1 calc R . .
H12C H -0.0909 0.7919 0.3524 0.074 Uiso 1 1 calc R . .
C13 C -0.2195(7) 0.585(4) 0.2232(12) 0.088(12) Uani 1 1 d . . .
H13A H -0.2488 0.6165 0.2135 0.106 Uiso 1 1 calc R . .
C14 C 0.0561(9) 0.824(3) 0.4756(8) 0.067(8) Uani 1 1 d . . .
H14A H 0.0694 0.8977 0.4977 0.081 Uiso 1 1 calc R . .
C16 C -0.0957(9) 0.600(2) 0.2830(9) 0.049(7) Uani 1 1 d . . .
H16A H -0.0930 0.6879 0.2706 0.059 Uiso 1 1 calc R . .
H16B H -0.0808 0.5376 0.2709 0.059 Uiso 1 1 calc R . .
C17 C 0.0996(7) 0.449(3) 0.6472(10) 0.066(8) Uani 1 1 d . . .
H17A H 0.0958 0.3638 0.6604 0.079 Uiso 1 1 calc R . .
H17B H 0.1217 0.4372 0.6353 0.079 Uiso 1 1 calc R . .
C18 C 0.1566(8) 0.718(3) 0.5472(9) 0.063(8) Uani 1 1 d . . .
H18A H 0.1538 0.8143 0.5442 0.075 Uiso 1 1 calc R . .
H18B H 0.1623 0.6864 0.5193 0.075 Uiso 1 1 calc R . .
C19 C 0.1969(9) 0.684(3) 0.5998(10) 0.085(9) Uani 1 1 d . . .
H19A H 0.1902 0.7117 0.6274 0.101 Uiso 1 1 calc R . .
H19B H 0.2229 0.7368 0.6044 0.101 Uiso 1 1 calc R . .
C20 C 0.1153(13) 0.666(4) 0.5381(14) 0.096(11) Uani 1 1 d . . .
H20A H 0.1116 0.6915 0.5682 0.116 Uiso 1 1 calc R . .
H20B H 0.1182 0.5695 0.5392 0.116 Uiso 1 1 calc R . .
C22 C 0.047(2) 0.200(5) 0.363(2) 0.453(15) Uani 1 1 d . . .
H22A H 0.0680 0.1245 0.3741 0.543 Uiso 1 1 calc R . .
H22B H 0.0203 0.1763 0.3294 0.543 Uiso 1 1 calc R . .
C23 C 0.0821(9) 0.419(2) 0.3947(11) 0.051(6) Uani 1 1 d . . .
H23A H 0.0821 0.5066 0.3795 0.061 Uiso 1 1 calc R . .
C24 C -0.0748(9) 0.459(2) 0.4505(13) 0.061(8) Uani 1 1 d . . .
H24A H -0.1064 0.4746 0.4335 0.073 Uiso 1 1 calc R . .
C25 C 0.1174(9) 0.548(4) 0.6910(10) 0.120(15) Uani 1 1 d . . .
H25A H 0.1489 0.5271 0.7169 0.181 Uiso 1 1 calc R . .
H25B H 0.0991 0.5459 0.7079 0.181 Uiso 1 1 calc R . .
H25C H 0.1160 0.6354 0.6766 0.181 Uiso 1 1 calc R . .
C26 C 0.1403(9) 0.273(4) 0.4705(14) 0.104(13) Uani 1 1 d . . .
H26A H 0.1705 0.2834 0.5021 0.124 Uiso 1 1 calc R . .
H26B H 0.1440 0.2340 0.4422 0.124 Uiso 1 1 calc R . .
C27 C -0.2423(11) 0.391(3) 0.1012(14) 0.125(10) Uani 1 1 d . . .
H27A H -0.2712 0.4345 0.0769 0.150 Uiso 1 1 calc R . .
H27B H -0.2186 0.4587 0.1157 0.150 Uiso 1 1 calc R . .
C29 C 0.0195(8) 0.827(2) 0.4279(10) 0.050(6) Uani 1 1 d . . .
H29A H 0.0008 0.8994 0.4095 0.060 Uiso 1 1 calc R . .
C30 C 0.2126(12) 0.532(3) 0.6102(11) 0.109(11) Uani 1 1 d . . .
H30A H 0.2371 0.5217 0.6466 0.164 Uiso 1 1 calc R . .
H30B H 0.2231 0.5059 0.5863 0.164 Uiso 1 1 calc R . .
H30C H 0.1869 0.4775 0.6042 0.164 Uiso 1 1 calc R . .
C31 C -0.0489(12) 0.440(3) 0.4981(15) 0.079(10) Uani 1 1 d . . .
H31A H -0.0571 0.4424 0.5244 0.094 Uiso 1 1 calc R . .
C32 C -0.2472(19) 0.325(9) 0.154(4) 0.68(14) Uani 1 1 d . . .
H32A H -0.2803 0.3112 0.1360 0.815 Uiso 1 1 calc R . .
H32B H -0.2349 0.2362 0.1559 0.815 Uiso 1 1 calc R . .
C41 C -0.0081(11) 0.424(2) 0.4551(10) 0.059(8) Uani 1 1 d . . .
C42 C -0.2407(13) 0.332(4) 0.1925(13) 0.141(17) Uani 1 1 d . . .
H42A H -0.2261 0.2517 0.2125 0.169 Uiso 1 1 calc R . .
H42B H -0.2690 0.3469 0.1931 0.169 Uiso 1 1 calc R . .
C44 C -0.2312(13) 0.296(4) 0.0689(16) 0.173(19) Uani 1 1 d . . .
H44A H -0.2260 0.3461 0.0440 0.260 Uiso 1 1 calc R . .
H44B H -0.2566 0.2361 0.0496 0.260 Uiso 1 1 calc R . .
H44C H -0.2040 0.2466 0.0925 0.260 Uiso 1 1 calc R . .
C49 C 0.0456(8) 0.614(2) 0.4485(10) 0.041(5) Uani 1 1 d . . .
C43 C -0.1619(5) 0.4412(14) 0.2410(5) 0.044(5) Uani 1 1 d . . .
H43A H -0.1449 0.3634 0.2466 0.052 Uiso 1 1 calc R . .
C40 C 0.0676(5) 0.2989(14) 0.3537(5) 0.091(10) Uani 1 1 d R . .
H40A H 0.0470 0.3323 0.3179 0.109 Uiso 1 1 calc R . .
H40B H 0.0949 0.2649 0.3544 0.109 Uiso 1 1 calc R . .
C21 C 0.0295(5) 0.2098(14) 0.4070(5) 0.074(9) Uani 1 1 d R . .
H21A H -0.0023 0.1812 0.3941 0.088 Uiso 1 1 calc R . .
Rh2 Rh -0.15300(4) 0.91407(19) 0.03714(4) 0.0453(5) Uani 1 1 d . . .
N7 N 0.0369(8) 1.073(2) 0.2206(9) 0.047(5) Uani 1 1 d . . .
N8 N -0.1754(8) 1.194(2) -0.0080(8) 0.057(6) Uani 1 1 d . . .
N9 N 0.1033(10) 0.951(3) 0.2610(10) 0.065(7) Uani 1 1 d . . .
N10 N -0.1055(8) 0.9134(18) -0.0304(8) 0.053(6) Uani 1 1 d . . .
N11 N -0.0534(7) 0.956(2) 0.0600(9) 0.052(6) Uani 1 1 d . . .
N12 N -0.1174(8) 1.194(2) 0.0735(9) 0.055(6) Uani 1 1 d . . .
C51 C -0.0868(9) 1.163(3) 0.1201(10) 0.054(6) Uani 1 1 d . . .
H51A H -0.1001 1.0932 0.1314 0.065 Uiso 1 1 calc R . .
H51B H -0.0827 1.2396 0.1424 0.065 Uiso 1 1 calc R . .
C52 C -0.1446(8) 0.887(2) -0.0785(10) 0.048(6) Uani 1 1 d . . .
H52A H -0.1698 0.8791 -0.0713 0.058 Uiso 1 1 calc R . .
H52B H -0.1405 0.8004 -0.0902 0.058 Uiso 1 1 calc R . .
C53 C -0.0313(11) 0.967(4) 0.0330(13) 0.106(12) Uani 1 1 d . . .
H53 H -0.0008 0.9937 0.0475 0.128 Uiso 1 1 calc R . .
C54 C -0.1701(8) 0.706(3) 0.0136(12) 0.067(8) Uani 1 1 d . . .
H54A H -0.1567 0.6761 -0.0078 0.080 Uiso 1 1 calc R . .
C56 C -0.1604(14) 0.977(4) -0.1243(15) 0.111(13) Uani 1 1 d . . .
H56A H -0.1387 0.9698 -0.1371 0.134 Uiso 1 1 calc R . .
H56B H -0.1579 1.0675 -0.1111 0.134 Uiso 1 1 calc R . .
C57 C -0.0165(10) 1.213(3) 0.1158(12) 0.065(8) Uani 1 1 d . . .
H57A H 0.0140 1.1855 0.1250 0.097 Uiso 1 1 calc R . .
H57B H -0.0149 1.2987 0.1317 0.097 Uiso 1 1 calc R . .
H57C H -0.0355 1.2200 0.0776 0.097 Uiso 1 1 calc R . .
C58 C -0.1829(13) 0.915(4) 0.0917(18) 0.095(13) Uani 1 1 d . . .
H58A H -0.1821 1.0017 0.1081 0.114 Uiso 1 1 calc R . .
C59 C -0.0617(9) 0.931(2) -0.0225(11) 0.061(7) Uani 1 1 d . . .
H59 H -0.0531 0.9217 -0.0484 0.074 Uiso 1 1 calc R . .
C61 C -0.0379(10) 0.966(2) 0.1134(11) 0.062(8) Uani 1 1 d . . .
H61A H -0.0069 0.9300 0.1327 0.075 Uiso 1 1 calc R . .
H61B H -0.0572 0.9102 0.1216 0.075 Uiso 1 1 calc R . .
C62 C -0.0089(9) 1.103(3) 0.1998(10) 0.063(8) Uani 1 1 d . . .
H62A H -0.0114 1.1866 0.2148 0.076 Uiso 1 1 calc R . .
H62B H -0.0229 1.0341 0.2107 0.076 Uiso 1 1 calc R . .
C64 C -0.1506(6) 0.6796(17) 0.1085(7) 0.051(4) Uani 1 1 d . . .
H64A H -0.1768 0.6203 0.0967 0.061 Uiso 1 1 calc R . .
H64B H -0.1240 0.6367 0.1380 0.061 Uiso 1 1 calc R . .
C65 C -0.2277(16) 1.053(3) -0.221(2) 0.18(2) Uani 1 1 d . . .
H65A H -0.2557 1.0158 -0.2498 0.268 Uiso 1 1 calc R . .
H65B H -0.2055 1.0617 -0.2326 0.268 Uiso 1 1 calc R . .
H65C H -0.2340 1.1391 -0.2118 0.268 Uiso 1 1 calc R . .
C66 C -0.1604(9) 0.810(3) 0.1281(8) 0.072(7) Uani 1 1 d . . .
H66A H -0.1787 0.7883 0.1445 0.087 Uiso 1 1 calc R . .
H66B H -0.1311 0.8440 0.1563 0.087 Uiso 1 1 calc R . .
C67 C -0.2089(17) 0.962(4) -0.1730(16) 0.136(16) Uani 1 1 d . . .
H67A H -0.2108 0.8718 -0.1862 0.163 Uiso 1 1 calc R . .
H67B H -0.2302 0.9666 -0.1596 0.163 Uiso 1 1 calc R . .
C68 C 0.0733(9) 1.158(2) 0.2378(11) 0.057(7) Uani 1 1 d . . .
H68 H 0.0715 1.2502 0.2334 0.068 Uiso 1 1 calc R . .
C69 C -0.1414(8) 0.7018(17) 0.0624(10) 0.054(6) Uani 1 1 d . . .
H69A H -0.1112 0.6684 0.0701 0.065 Uiso 1 1 calc R . .
C71 C -0.1266(10) 1.319(3) 0.0530(13) 0.084(10) Uani 1 1 d . . .
H71A H -0.1102 1.3921 0.0736 0.101 Uiso 1 1 calc R . .
C72 C 0.0562(13) 0.966(4) 0.2347(12) 0.110(13) Uani 1 1 d . . .
H72A H 0.0382 0.8893 0.2273 0.132 Uiso 1 1 calc R . .
C73 C 0.1329(8) 0.845(3) 0.2859(11) 0.069(8) Uani 1 1 d . . .
H73A H 0.1566 0.8465 0.2760 0.082 Uiso 1 1 calc R . .
H73B H 0.1156 0.7630 0.2721 0.082 Uiso 1 1 calc R . .
C74 C 0.1115(11) 1.088(2) 0.2614(10) 0.070(9) Uani 1 1 d . . .
H74A H 0.1409 1.1250 0.2768 0.084 Uiso 1 1 calc R . .
C75 C 0.112(4) 0.834(9) 0.404(3) 0.58(10) Uani 1 1 d . . .
H75A H 0.0823 0.8179 0.4001 0.874 Uiso 1 1 calc R . .
H75B H 0.1219 0.9228 0.4172 0.874 Uiso 1 1 calc R . .
H75C H 0.1338 0.7710 0.4292 0.874 Uiso 1 1 calc R . .
C76 C 0.1096(9) 0.820(5) 0.3569(11) 0.148(14) Uani 1 1 d . . .
H76A H 0.0856 0.8800 0.3325 0.178 Uiso 1 1 calc R . .
H76B H 0.0982 0.7302 0.3448 0.178 Uiso 1 1 calc R . .
C80 C 0.1561(7) 0.842(2) 0.3459(8) 0.068(6) Uani 1 1 d . . .
H80A H 0.1722 0.9251 0.3615 0.081 Uiso 1 1 calc R . .
H80B H 0.1779 0.7688 0.3607 0.081 Uiso 1 1 calc R . .
C87 C -0.2157(6) 1.157(2) -0.0598(7) 0.037(4) Uani 1 1 d . . .
H87A H -0.2174 1.0606 -0.0631 0.044 Uiso 1 1 calc R . .
H87B H -0.2117 1.1923 -0.0885 0.044 Uiso 1 1 calc R . .
C81 C -0.2619(12) 1.211(4) -0.0663(13) 0.096(11) Uani 1 1 d . . .
H81A H -0.2598 1.3064 -0.0606 0.115 Uiso 1 1 calc R . .
H81B H -0.2676 1.1696 -0.0398 0.115 Uiso 1 1 calc R . .
C82 C -0.1603(11) 1.333(2) 0.0017(13) 0.073(9) Uani 1 1 d . . .
H82A H -0.1707 1.4071 -0.0205 0.088 Uiso 1 1 calc R . .
C83 C -0.3155(12) 1.050(5) -0.134(2) 0.16(2) Uani 1 1 d . . .
H83A H -0.3414 1.0380 -0.1695 0.244 Uiso 1 1 calc R . .
H83B H -0.3236 1.0217 -0.1082 0.244 Uiso 1 1 calc R . .
H83C H -0.2899 0.9986 -0.1302 0.244 Uiso 1 1 calc R . .
C84 C -0.3042(12) 1.176(5) -0.1267(17) 0.153(18) Uani 1 1 d . . .
H84A H -0.3310 1.2280 -0.1335 0.184 Uiso 1 1 calc R . .
H84B H -0.2953 1.2032 -0.1525 0.184 Uiso 1 1 calc R . .
C85 C -0.2176(9) 0.900(3) 0.0411(9) 0.050(6) Uani 1 1 d . . .
H85A H -0.2363 0.9807 0.0275 0.060 Uiso 1 1 calc R . .
C86 C -0.0368(10) 1.114(2) 0.1364(11) 0.052(7) Uani 1 1 d . . .
C90 C -0.1025(6) 0.9193(17) 0.0173(9) 0.044(6) Uani 1 1 d . . .
C91 C -0.2426(10) 0.776(3) 0.0044(12) 0.085(10) Uani 1 1 d . . .
H91A H -0.2545 0.7240 0.0232 0.102 Uiso 1 1 calc R . .
H91B H -0.2693 0.8109 -0.0274 0.102 Uiso 1 1 calc R . .
C92 C -0.2211(8) 0.680(3) -0.0147(12) 0.079(9) Uani 1 1 d . . .
H92A H -0.2342 0.6889 -0.0531 0.095 Uiso 1 1 calc R . .
H92B H -0.2267 0.5894 -0.0073 0.095 Uiso 1 1 calc R . .
C103 C -0.1517(11) 1.113(3) 0.0361(13) 0.061(7) Uani 1 1 d . . .
P1 P -0.0982(4) 1.0734(8) 0.2702(4) 0.066(2) Uani 1 1 d . . .
F11 F -0.1210(10) 1.086(2) 0.2108(7) 0.197(15) Uani 1 1 d . . .
F12 F -0.0730(10) 1.210(2) 0.2734(13) 0.157(10) Uani 1 1 d . . .
F13 F -0.0633(14) 0.995(3) 0.2607(15) 0.230(18) Uani 1 1 d . . .
F14 F -0.0654(8) 1.032(2) 0.3281(11) 0.197(15) Uani 1 1 d . . .
F15 F -0.1245(7) 0.9443(19) 0.2646(10) 0.108(7) Uani 1 1 d . . .
F16 F -0.1381(7) 1.150(2) 0.2695(12) 0.151(9) Uani 1 1 d . . .
P2 P -0.0077(4) 0.5718(8) 0.2107(4) 0.068(3) Uani 1 1 d . . .
F21 F 0.0219(12) 0.650(3) 0.1926(12) 0.181(13) Uani 1 1 d . . .
F22 F 0.0283(12) 0.604(3) 0.2729(10) 0.182(13) Uani 1 1 d . . .
F23 F -0.0436(10) 0.499(3) 0.2148(17) 0.215(17) Uani 1 1 d . . .
F24 F -0.0316(9) 0.558(3) 0.1484(7) 0.148(10) Uani 1 1 d . . .
F25 F -0.0369(9) 0.703(2) 0.1998(8) 0.136(10) Uani 1 1 d . . .
F26 F 0.0212(8) 0.4358(18) 0.2177(8) 0.104(7) Uani 1 1 d . . .
P3 P -0.2226(3) 0.5190(10) -0.1518(3) 0.071(2) Uani 1 1 d . . .
F31 F -0.2467(7) 0.656(3) -0.1569(13) 0.171(13) Uani 1 1 d . . .
F32 F -0.1944(7) 0.381(2) -0.1396(8) 0.121(7) Uani 1 1 d . . .
F33 F -0.2573(8) 0.497(5) -0.2074(8) 0.240(18) Uani 1 1 d . . .
F34 F -0.2553(9) 0.467(2) -0.1320(11) 0.123(9) Uani 1 1 d . . .
F35 F -0.1914(8) 0.5770(18) -0.1713(9) 0.100(7) Uani 1 1 d . . .
F36 F -0.1882(8) 0.567(3) -0.0962(8) 0.136(10) Uani 1 1 d . . .
P4 P 0.1179(3) 0.0188(10) 0.6305(3) 0.065(2) Uani 1 1 d . . .
F41 F 0.0808(8) 0.079(2) 0.6462(9) 0.114(9) Uani 1 1 d . . .
F42 F 0.1366(9) 0.1621(19) 0.6322(12) 0.162(11) Uani 1 1 d . . .
F43 F 0.1020(11) -0.115(2) 0.6295(17) 0.231(18) Uani 1 1 d . . .
F44 F 0.1546(9) -0.013(4) 0.6900(10) 0.200(14) Uani 1 1 d . . .
F45 F 0.1493(7) -0.0434(19) 0.6099(9) 0.109(7) Uani 1 1 d . . .
F46 F 0.0785(8) 0.046(2) 0.5664(8) 0.118(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C49 Rh1 C41 82.1(8) . . ?
C49 Rh1 C5 159.9(9) . . ?
C41 Rh1 C5 92.8(10) . . ?
C49 Rh1 C4 96.4(10) . . ?
C41 Rh1 C4 163.5(10) . . ?
C5 Rh1 C4 82.9(11) . . ?
C49 Rh1 C23 94.9(8) . . ?
C41 Rh1 C23 156.1(10) . . ?
C5 Rh1 C23 97.3(10) . . ?
C4 Rh1 C23 40.3(9) . . ?
C49 Rh1 C21 160.3(8) . . ?
C41 Rh1 C21 93.6(8) . . ?
C5 Rh1 C21 38.9(7) . . ?
C4 Rh1 C21 93.0(8) . . ?
C23 Rh1 C21 81.2(7) . . ?
C43 N1 C13 111(2) . . ?
C43 N1 C42 122(3) . . ?
C13 N1 C42 127(3) . . ?
C43 N2 C7 111(3) . . ?
C43 N2 C16 123(2) . . ?
C7 N2 C16 126(2) . . ?
C49 N3 C29 115(2) . . ?
C49 N3 C6 122(2) . . ?
C29 N3 C6 124(2) . . ?
C14 N4 C49 113(2) . . ?
C14 N4 C20 123(2) . . ?
C49 N4 C20 124(2) . . ?
C41 N5 C24 115(2) . . ?
C41 N5 C9 124(2) . . ?
C24 N5 C9 122(2) . . ?
C41 N6 C1 128(2) . . ?
C41 N6 C31 104(2) . . ?
C1 N6 C31 127(3) . . ?
N6 C1 C10 105(2) . . ?
C5 C2 C26 127(3) . . ?
C9 C3 C6 115(2) . . ?
C9 C3 C16 110.2(19) . . ?
C6 C3 C16 97.3(18) . . ?
C9 C3 C12 109.9(19) . . ?
C6 C3 C12 114(2) . . ?
C16 C3 C12 110.2(17) . . ?
C26 C4 C23 116(2) . . ?
C26 C4 Rh1 116(2) . . ?
C23 C4 Rh1 70.3(14) . . ?
C21 C5 C2 115(2) . . ?
C21 C5 Rh1 72.5(10) . . ?
C2 C5 Rh1 104.4(19) . . ?
C3 C6 N3 113.1(17) . . ?
C13 C7 N2 108(3) . . ?
C3 C9 N5 118(2) . . ?
C17 C10 C1 104.7(18) . . ?
C7 C13 N1 105(2) . . ?
C29 C14 N4 110(2) . . ?
N2 C16 C3 119(2) . . ?
C25 C17 C10 111(2) . . ?
C20 C18 C19 115(3) . . ?
C18 C19 C30 117(2) . . ?
C18 C20 N4 120(3) . . ?
C40 C22 C21 123(3) . . ?
C4 C23 C40 122(2) . . ?
C4 C23 Rh1 69.4(13) . . ?
C40 C23 Rh1 112.8(13) . . ?
C31 C24 N5 106(2) . . ?
C4 C26 C2 107(2) . . ?
C44 C27 C32 118(5) . . ?
C14 C29 N3 103(2) . . ?
C24 C31 N6 109(3) . . ?
C42 C32 C27 149(7) . . ?
N5 C41 N6 106(2) . . ?
N5 C41 Rh1 130.2(17) . . ?
N6 C41 Rh1 123(2) . . ?
C32 C42 N1 105(5) . . ?
N3 C49 N4 100(2) . . ?
N3 C49 Rh1 126.4(18) . . ?
N4 C49 Rh1 133.5(19) . . ?
N1 C43 N2 103.5(19) . . ?
C22 C40 C23 114.3(18) . . ?
C5 C21 C22 124(3) . . ?
C5 C21 Rh1 68.7(9) . . ?
C22 C21 Rh1 106.4(14) . . ?
C103 Rh2 C90 86.7(10) . . ?
C103 Rh2 C54 162.9(12) . . ?
C90 Rh2 C54 93.6(8) . . ?
C103 Rh2 C69 164.1(12) . . ?
C90 Rh2 C69 94.8(7) . . ?
C54 Rh2 C69 32.9(8) . . ?
C103 Rh2 C85 95.5(11) . . ?
C90 Rh2 C85 168.3(8) . . ?
C54 Rh2 C85 81.0(8) . . ?
C69 Rh2 C85 86.3(8) . . ?
C103 Rh2 C58 91.5(13) . . ?
C90 Rh2 C58 156.8(12) . . ?
C54 Rh2 C58 94.8(11) . . ?
C69 Rh2 C58 80.9(11) . . ?
C85 Rh2 C58 34.9(11) . . ?
C72 N7 C68 102(3) . . ?
C72 N7 C62 129(3) . . ?
C68 N7 C62 129(2) . . ?
C103 N8 C82 114(2) . . ?
C103 N8 C87 127(2) . . ?
C82 N8 C87 119(2) . . ?
C72 N9 C73 134(3) . . ?
C72 N9 C74 94(3) . . ?
C73 N9 C74 132(3) . . ?
C90 N10 C52 126(2) . . ?
C90 N10 C59 107.6(19) . . ?
C52 N10 C59 126.0(19) . . ?
C53 N11 C61 131(3) . . ?
C53 N11 C90 104(2) . . ?
C61 N11 C90 125(2) . . ?
C51 N12 C71 126(2) . . ?
C51 N12 C103 127(2) . . ?
C71 N12 C103 107(2) . . ?
N12 C51 C86 125(2) . . ?
N10 C52 C56 122(2) . . ?
N11 C53 C59 110(3) . . ?
C69 C54 C92 129(2) . . ?
C69 C54 Rh2 75.5(15) . . ?
C92 C54 Rh2 113(2) . . ?
C52 C56 C67 120(3) . . ?
C85 C58 C66 125(3) . . ?
C85 C58 Rh2 71.7(19) . . ?
C66 C58 Rh2 105(2) . . ?
N10 C59 C53 108.3(19) . . ?
N11 C61 C86 117(2) . . ?
N7 C62 C86 114(2) . . ?
C66 C64 C69 112.0(16) . . ?
C58 C66 C64 120(2) . . ?
C65 C67 C56 123(4) . . ?
C74 C68 N7 109(2) . . ?
C74 C68 C72 71.9(19) . . ?
N7 C68 C72 36.6(15) . . ?
C54 C69 C64 128(2) . . ?
C54 C69 Rh2 71.6(15) . . ?
C64 C69 Rh2 110.3(12) . . ?
N12 C71 C82 117(3) . . ?
N7 C72 N9 123(3) . . ?
N7 C72 C68 41.7(17) . . ?
N9 C72 C68 81(2) . . ?
N7 C72 C74 80(2) . . ?
N9 C72 C74 43.3(16) . . ?
C68 C72 C74 38.0(12) . . ?
N9 C73 C80 116(2) . . ?
C68 C74 N9 113(3) . . ?
C68 C74 C72 70(2) . . ?
N9 C74 C72 42.6(17) . . ?
C75 C76 C80 125(6) . . ?
C73 C80 C76 102.7(18) . . ?
N8 C87 C81 112(2) . . ?
C87 C81 C84 109(3) . . ?
C71 C82 N8 97(3) . . ?
C83 C84 C81 114(4) . . ?
C58 C85 C91 135(3) . . ?
C58 C85 Rh2 73.5(19) . . ?
C91 C85 Rh2 102.7(15) . . ?
C57 C86 C51 108(2) . . ?
C57 C86 C62 113(2) . . ?
C51 C86 C62 107(2) . . ?
C57 C86 C61 112(2) . . ?
C51 C86 C61 111(2) . . ?
C62 C86 C61 107(2) . . ?
N10 C90 N11 109.7(19) . . ?
N10 C90 Rh2 130.3(15) . . ?
N11 C90 Rh2 119.4(16) . . ?
C92 C91 C85 125(2) . . ?
C91 C92 C54 108(2) . . ?
N8 C103 N12 104(2) . . ?
N8 C103 Rh2 126(2) . . ?
N12 C103 Rh2 126(2) . . ?
F11 P1 F14 163(2) . . ?
F11 P1 F15 90.9(13) . . ?
F14 P1 F15 87.0(12) . . ?
F11 P1 F16 90.1(17) . . ?
F14 P1 F16 107.1(18) . . ?
F15 P1 F16 88.2(13) . . ?
F11 P1 F13 80.5(18) . . ?
F14 P1 F13 82(2) . . ?
F15 P1 F13 89.9(16) . . ?
F16 P1 F13 170(2) . . ?
F11 P1 F12 86.8(14) . . ?
F14 P1 F12 95.7(14) . . ?
F15 P1 F12 177.2(17) . . ?
F16 P1 F12 90.2(13) . . ?
F13 P1 F12 91.3(16) . . ?
F23 P2 F21 167(2) . . ?
F23 P2 F24 95(2) . . ?
F21 P2 F24 72.6(15) . . ?
F23 P2 F25 88.7(15) . . ?
F21 P2 F25 87.2(16) . . ?
F24 P2 F25 86.4(12) . . ?
F23 P2 F22 101(2) . . ?
F21 P2 F22 91.5(18) . . ?
F24 P2 F22 163.9(17) . . ?
F25 P2 F22 95.5(15) . . ?
F23 P2 F26 92.0(13) . . ?
F21 P2 F26 91.2(15) . . ?
F24 P2 F26 89.8(12) . . ?
F25 P2 F26 176.2(12) . . ?
F22 P2 F26 88.0(14) . . ?
F33 P3 F36 170(2) . . ?
F33 P3 F35 88.1(15) . . ?
F36 P3 F35 88.4(13) . . ?
F33 P3 F34 91.9(16) . . ?
F36 P3 F34 91.1(14) . . ?
F35 P3 F34 177.1(14) . . ?
F33 P3 F31 87(2) . . ?
F36 P3 F31 84.5(17) . . ?
F35 P3 F31 92.8(12) . . ?
F34 P3 F31 84.3(14) . . ?
F33 P3 F32 99.6(19) . . ?
F36 P3 F32 89.4(14) . . ?
F35 P3 F32 88.4(13) . . ?
F34 P3 F32 94.5(13) . . ?
F31 P3 F32 173.8(16) . . ?
F43 P4 F42 178.3(16) . . ?
F43 P4 F44 85(2) . . ?
F42 P4 F44 94.1(19) . . ?
F43 P4 F45 86.2(12) . . ?
F42 P4 F45 92.4(12) . . ?
F44 P4 F45 91.6(15) . . ?
F43 P4 F41 91.4(13) . . ?
F42 P4 F41 90.0(12) . . ?
F44 P4 F41 93.4(14) . . ?
F45 P4 F41 174.2(13) . . ?
F43 P4 F46 93.0(19) . . ?
F42 P4 F46 87.9(14) . . ?
F44 P4 F46 177.8(19) . . ?
F45 P4 F46 87.4(12) . . ?
F41 P4 F46 87.5(12) . . ?
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 C49 2.02(2) . ?
Rh1 C41 2.08(3) . ?
Rh1 C5 2.175(19) . ?
Rh1 C4 2.18(3) . ?
Rh1 C23 2.193(19) . ?
Rh1 C21 2.227(14) . ?
N1 C43 1.33(3) . ?
N1 C13 1.40(4) . ?
N1 C42 1.57(5) . ?
N2 C43 1.34(3) . ?
N2 C7 1.36(4) . ?
N2 C16 1.51(4) . ?
N3 C49 1.33(3) . ?
N3 C29 1.37(3) . ?
N3 C6 1.62(3) . ?
N4 C14 1.31(3) . ?
N4 C49 1.34(3) . ?
N4 C20 1.50(4) . ?
N5 C41 1.17(3) . ?
N5 C24 1.44(3) . ?
N5 C9 1.50(3) . ?
N6 C41 1.42(3) . ?
N6 C1 1.44(3) . ?
N6 C31 1.45(4) . ?
C1 C10 1.69(4) . ?
C2 C5 1.50(4) . ?
C2 C26 1.50(5) . ?
C3 C9 1.48(3) . ?
C3 C6 1.55(3) . ?
C3 C16 1.55(3) . ?
C3 C12 1.58(3) . ?
C4 C26 1.48(4) . ?
C4 C23 1.51(4) . ?
C5 C21 1.47(2) . ?
C7 C13 1.29(4) . ?
C10 C17 1.55(3) . ?
C14 C29 1.31(3) . ?
C17 C25 1.48(4) . ?
C18 C20 1.38(4) . ?
C18 C19 1.48(3) . ?
C19 C30 1.59(4) . ?
C22 C40 1.32(3) . ?
C22 C21 1.64(3) . ?
C23 C40 1.58(3) . ?
C24 C31 1.22(4) . ?
C27 C44 1.50(4) . ?
C27 C32 1.75(10) . ?
C32 C42 1.01(13) . ?
Rh2 C103 2.00(3) . ?
Rh2 C90 2.04(2) . ?
Rh2 C54 2.18(3) . ?
Rh2 C69 2.220(16) . ?
Rh2 C85 2.23(2) . ?
Rh2 C58 2.25(4) . ?
N7 C72 1.22(4) . ?
N7 C68 1.36(3) . ?
N7 C62 1.37(3) . ?
N8 C103 1.37(3) . ?
N8 C82 1.46(3) . ?
N8 C87 1.47(2) . ?
N9 C72 1.37(4) . ?
N9 C73 1.39(4) . ?
N9 C74 1.39(3) . ?
N10 C90 1.33(3) . ?
N10 C52 1.37(3) . ?
N10 C59 1.38(3) . ?
N11 C53 1.32(3) . ?
N11 C61 1.36(3) . ?
N11 C90 1.52(3) . ?
N12 C51 1.25(3) . ?
N12 C71 1.35(4) . ?
N12 C103 1.38(4) . ?
C51 C86 1.57(4) . ?
C52 C56 1.46(4) . ?
C53 C59 1.44(4) . ?
C54 C69 1.25(3) . ?
C54 C92 1.50(3) . ?
C56 C67 1.53(5) . ?
C57 C86 1.49(4) . ?
C58 C85 1.34(5) . ?
C58 C66 1.41(4) . ?
C61 C86 1.61(3) . ?
C62 C86 1.59(4) . ?
C64 C66 1.52(3) . ?
C64 C69 1.53(2) . ?
C65 C67 1.51(5) . ?
C68 C74 1.31(4) . ?
C68 C72 2.00(4) . ?
C71 C82 1.34(4) . ?
C72 C74 2.03(4) . ?
C73 C80 1.50(3) . ?
C75 C76 1.33(7) . ?
C76 C80 1.76(4) . ?
C87 C81 1.56(4) . ?
C81 C84 1.64(5) . ?
C83 C84 1.30(6) . ?
C85 C91 1.57(3) . ?
C91 C92 1.47(3) . ?
P1 F11 1.492(19) . ?
P1 F14 1.52(2) . ?
P1 F15 1.528(18) . ?
P1 F16 1.53(2) . ?
P1 F13 1.55(2) . ?
P1 F12 1.59(2) . ?
P2 F23 1.46(2) . ?
P2 F21 1.55(2) . ?
P2 F24 1.566(19) . ?
P2 F25 1.57(2) . ?
P2 F22 1.61(3) . ?
P2 F26 1.63(2) . ?
P3 F33 1.45(2) . ?
P3 F36 1.51(2) . ?
P3 F35 1.53(2) . ?
P3 F34 1.56(2) . ?
P3 F31 1.56(3) . ?
P3 F32 1.61(2) . ?
P4 F43 1.44(2) . ?
P4 F42 1.56(2) . ?
P4 F44 1.56(2) . ?
P4 F45 1.575(17) . ?
P4 F41 1.64(2) . ?
P4 F46 1.67(2) . ?
