#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321824.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_4321824
loop_
_publ_author_name
'Cristina Tejel'
'Marta Bordonaba'
'Miguel A. Ciriano'
'Andrew J. Edwards'
'William Clegg'
'Fernando J. Lahoz'
'Luis A. Oro'
_publ_contact_author
;
   Fernando J. Lahoz
   Departamento de Química Inorgánica
   Facultad de Ciencias
   Universidad de Zaragoza - C.S.I.C.
   50009 Zaragoza, Spain
;
_publ_contact_author_email       LAHOZ@POSTA.UNIZAR.ES
_publ_section_title
;
 Oxidative-Addition Reactions of Diiodine to Dinuclear Rhodium Pyrazolate
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1108
_journal_page_last               1117
_journal_paper_doi               10.1021/ic980650s
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C50 H48 I2 N4 O2 P2 Rh2, 0.5(C4 H10 O)'
_chemical_formula_structural
'[Rh2 (\m2-C3 H3 N2) (\m2-C O) (C21 H21 P)2 I2 (CO)]'
_chemical_formula_sum            'C52 H53 I2 N4 O2.5 P2 Rh2'
_chemical_formula_weight         1295.54
_chemical_name_systematic
;  
(mu!2$-pyrazolate-N,N')-(mu!2$-carbonyl)-(carbonyl-iodo-tritolylphosphine
 rhodium(iii))-(iodo-tritolylphosphine-rhodium(iii)) diethylether solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.340(2)
_cell_angle_beta                 96.410(2)
_cell_angle_gamma                110.191(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3869(9)
_cell_length_b                   16.2642(13)
_cell_length_c                   16.5072(14)
_cell_measurement_reflns_used    11823
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.91
_cell_volume                     2822.8(4)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'SHELXTL v. 5 (Siemens, 1994)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'BRUKER AXS-SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19571
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00020(11)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         12242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[σ²(Fo²)+(0.0595P)²+0.0000P] where P=3D(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                8412
_reflns_number_total             12242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980650s_2.cif
_cod_data_source_block           compd10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=3D1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C52 H53 I2 N4 O2.50 P2 Rh2'
_cod_database_code               4321824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.23408(4) 0.38169(3) 0.16991(3) 0.02371(12) Uani 1 d . . .
Rh2 Rh 0.34805(4) 0.27815(3) 0.29914(3) 0.02355(12) Uani 1 d . . .
I1 I 0.28827(4) 0.51794(3) 0.07512(3) 0.03839(13) Uani 1 d . . .
I2 I 0.28241(4) 0.24860(3) 0.44409(2) 0.03568(12) Uani 1 d . . .
P1 P 0.04758(15) 0.40398(10) 0.19668(9) 0.0257(3) Uani 1 d . . .
P2 P 0.32364(14) 0.13287(10) 0.26261(9) 0.0253(3) Uani 1 d . . .
N5 N 0.3449(5) 0.4570(3) 0.2761(3) 0.0302(11) Uani 1 d . . .
N6 N 0.3873(5) 0.4118(3) 0.3325(3) 0.0283(11) Uani 1 d . . .
N7 N 0.3983(5) 0.3600(3) 0.1486(3) 0.0304(12) Uani 1 d . . .
N8 N 0.4451(4) 0.3169(3) 0.2044(3) 0.0263(11) Uani 1 d . . .
C1 C 0.1510(6) 0.3070(4) 0.0699(4) 0.0311(14) Uani 1 d . . .
O1 O 0.1101(4) 0.2600(3) 0.0114(3) 0.0412(11) Uani 1 d . . .
C2 C 0.1898(5) 0.2714(4) 0.2305(3) 0.0245(12) Uani 1 d . . .
O2 O 0.0926(4) 0.2129(3) 0.2229(2) 0.0277(9) Uani 1 d . . .
C23 C 0.4056(7) 0.5441(4) 0.3017(4) 0.0445(17) Uani 1 d . . .
H23 H 0.3957 0.5903 0.2737 0.053 Uiso 1 calc R . .
C24 C 0.4846(8) 0.5558(5) 0.3749(4) 0.064(3) Uani 1 d . . .
H24 H 0.5372 0.6103 0.4071 0.077 Uiso 1 calc R . .
C25 C 0.4711(7) 0.4721(4) 0.3914(4) 0.0421(17) Uani 1 d . . .
H25 H 0.5150 0.4589 0.4379 0.051 Uiso 1 calc R . .
C26 C 0.4800(6) 0.3820(4) 0.0947(4) 0.0358(15) Uani 1 d . . .
H26 H 0.4706 0.4124 0.0494 0.043 Uiso 1 calc R . .
C27 C 0.5794(6) 0.3541(4) 0.1143(4) 0.0373(16) Uani 1 d . . .
H27 H 0.6501 0.3608 0.0865 0.045 Uiso 1 calc R . .
C28 C 0.5526(6) 0.3140(4) 0.1838(4) 0.0347(15) Uani 1 d . . .
H28 H 0.6044 0.2879 0.2127 0.042 Uiso 1 calc R . .
C30 C -0.1165(9) 0.3790(5) 0.5386(5) 0.065(2) Uani 1 d . . .
H30A H -0.0566 0.3627 0.5750 0.097 Uiso 1 calc R . .
H30B H -0.2019 0.3350 0.5352 0.097 Uiso 1 calc R . .
H30C H -0.1155 0.4373 0.5606 0.097 Uiso 1 calc R . .
C31 C -0.0017(6) 0.3887(4) 0.2968(4) 0.0313(14) Uani 1 d . . .
C32 C -0.1143(6) 0.3998(4) 0.3103(4) 0.0345(15) Uani 1 d . . .
H32 H -0.1664 0.4098 0.2661 0.041 Uiso 1 calc R . .
C33 C -0.1511(7) 0.3966(4) 0.3873(4) 0.0417(17) Uani 1 d . . .
H33 H -0.2281 0.4046 0.3951 0.050 Uiso 1 calc R . .
C34 C -0.0785(7) 0.3819(4) 0.4531(4) 0.0436(18) Uani 1 d . . .
C35 C 0.0340(7) 0.3704(4) 0.4406(4) 0.0405(17) Uani 1 d . . .
H35 H 0.0842 0.3588 0.4849 0.049 Uiso 1 calc R . .
C36 C 0.0737(6) 0.3756(4) 0.3639(4) 0.0353(15) Uani 1 d . . .
H36 H 0.1526 0.3702 0.3569 0.042 Uiso 1 calc R . .
C40 C -0.3955(8) 0.1517(6) -0.0583(5) 0.066(2) Uani 1 d . . .
H40A H -0.4719 0.1640 -0.0496 0.099 Uiso 1 calc R . .
H40B H -0.4089 0.0900 -0.0518 0.099 Uiso 1 calc R . .
H40C H -0.3775 0.1618 -0.1139 0.099 Uiso 1 calc R . .
C41 C -0.0853(6) 0.3290(4) 0.1227(4) 0.0291(13) Uani 1 d . . .
C42 C -0.1745(6) 0.2542(4) 0.1441(4) 0.0350(15) Uani 1 d . . .
H42 H -0.1683 0.2423 0.1994 0.042 Uiso 1 calc R . .
C43 C -0.2723(6) 0.1970(4) 0.0850(4) 0.0415(16) Uani 1 d . . .
H43 H -0.3318 0.1461 0.1006 0.050 Uiso 1 calc R . .
C44 C -0.2851(6) 0.2122(5) 0.0041(4) 0.0404(16) Uani 1 d . . .
C45 C -0.1950(6) 0.2849(4) -0.0175(4) 0.0370(15) Uani 1 d . . .
H45 H -0.2004 0.2953 -0.0732 0.044 Uiso 1 calc R . .
C46 C -0.0971(6) 0.3428(4) 0.0401(4) 0.0333(14) Uani 1 d . . .
H46 H -0.0370 0.3927 0.0236 0.040 Uiso 1 calc R . .
C50 C 0.0290(10) 0.7766(5) 0.2015(5) 0.074(3) Uani 1 d . . .
H50A H 0.0791 0.8127 0.2529 0.110 Uiso 1 calc R . .
H50B H -0.0587 0.7740 0.1987 0.110 Uiso 1 calc R . .
H50C H 0.0647 0.8031 0.1546 0.110 Uiso 1 calc R . .
C51 C 0.0420(6) 0.5134(4) 0.1913(3) 0.0287(13) Uani 1 d . . .
C52 C -0.0510(7) 0.5297(4) 0.1402(4) 0.0370(15) Uani 1 d . . .
H52 H -0.1120 0.4829 0.1022 0.044 Uiso 1 calc R . .
C53 C -0.0543(7) 0.6146(4) 0.1448(4) 0.0442(18) Uani 1 d . . .
H53 H -0.1182 0.6249 0.1097 0.053 Uiso 1 calc R . .
C54 C 0.0317(8) 0.6838(4) 0.1986(4) 0.0476(19) Uani 1 d . . .
C55 C 0.1249(8) 0.6675(4) 0.2502(4) 0.0487(19) Uani 1 d . . .
H55 H 0.1859 0.7146 0.2878 0.058 Uiso 1 calc R . .
C56 C 0.1285(7) 0.5833(4) 0.2466(4) 0.0412(16) Uani 1 d . . .
H56 H 0.1914 0.5730 0.2826 0.049 Uiso 1 calc R . .
C60 C -0.0096(9) -0.1596(6) 0.4382(5) 0.076(3) Uani 1 d . . .
H60A H 0.0421 -0.1864 0.4699 0.114 Uiso 1 calc R . .
H60B H -0.0699 -0.2045 0.3950 0.114 Uiso 1 calc R . .
H60C H -0.0560 -0.1361 0.4749 0.114 Uiso 1 calc R . .
C61 C 0.2288(6) 0.0481(4) 0.3184(4) 0.0292(13) Uani 1 d . . .
C62 C 0.2818(7) -0.0004(5) 0.3648(4) 0.0467(18) Uani 1 d . . .
H62 H 0.3702 0.0113 0.3699 0.056 Uiso 1 calc R . .
C63 C 0.2054(8) -0.0662(5) 0.4040(5) 0.058(2) Uani 1 d . . .
H63 H 0.2424 -0.0997 0.4353 0.070 Uiso 1 calc R . .
C64 C 0.0770(7) -0.0837(5) 0.3984(4) 0.0468(18) Uani 1 d . . .
C65 C 0.0281(7) -0.0333(5) 0.3532(5) 0.0484(19) Uani 1 d . . .
H65 H -0.0599 -0.0439 0.3489 0.058 Uiso 1 calc R . .
C66 C 0.1014(6) 0.0320(4) 0.3137(4) 0.0408(17) Uani 1 d . . .
H66 H 0.0642 0.0660 0.2834 0.049 Uiso 1 calc R . .
C70 C 0.1103(7) -0.0332(5) -0.0990(4) 0.054(2) Uani 1 d . . .
H70A H 0.0198 -0.0678 -0.1028 0.082 Uiso 1 calc R . .
H70B H 0.1544 -0.0722 -0.1172 0.082 Uiso 1 calc R . .
H70C H 0.1218 0.0134 -0.1342 0.082 Uiso 1 calc R . .
C71 C 0.2608(6) 0.0844(4) 0.1550(4) 0.0290(13) Uani 1 d . . .
C72 C 0.1960(7) -0.0062(4) 0.1330(4) 0.0430(17) Uani 1 d . . .
H72 H 0.1825 -0.0435 0.1748 0.052 Uiso 1 calc R . .
C73 C 0.1508(7) -0.0429(5) 0.0517(4) 0.0485(18) Uani 1 d . . .
H73 H 0.1093 -0.1052 0.0386 0.058 Uiso 1 calc R . .
C74 C 0.1644(6) 0.0083(5) -0.0106(4) 0.0383(16) Uani 1 d . . .
C75 C 0.2300(7) 0.0962(5) 0.0108(4) 0.0469(18) Uani 1 d . . .
H75 H 0.2446 0.1327 -0.0315 0.056 Uiso 1 calc R . .
C76 C 0.2767(7) 0.1352(4) 0.0916(4) 0.0415(17) Uani 1 d . . .
H76 H 0.3201 0.1974 0.1036 0.050 Uiso 1 calc R . .
C80 C 0.8508(7) 0.1094(7) 0.3359(6) 0.076(3) Uani 1 d . . .
H80A H 0.9140 0.1695 0.3461 0.113 Uiso 1 calc R . .
H80B H 0.8672 0.0757 0.2889 0.113 Uiso 1 calc R . .
H80C H 0.8559 0.0802 0.3849 0.113 Uiso 1 calc R . .
C81 C 0.4798(5) 0.1250(4) 0.2811(4) 0.0275(13) Uani 1 d . . .
C82 C 0.5617(6) 0.1734(4) 0.3498(4) 0.0398(16) Uani 1 d . . .
H82 H 0.5375 0.2122 0.3852 0.048 Uiso 1 calc R . .
C83 C 0.6799(7) 0.1668(5) 0.3686(4) 0.0441(17) Uani 1 d . . .
H83 H 0.7346 0.1996 0.4175 0.053 Uiso 1 calc R . .
C84 C 0.7179(6) 0.1134(5) 0.3170(4) 0.0435(18) Uani 1 d . . .
C85 C 0.6356(7) 0.0654(5) 0.2475(4) 0.051(2) Uani 1 d . . .
H85 H 0.6605 0.0278 0.2113 0.061 Uiso 1 calc R . .
C86 C 0.5174(6) 0.0709(5) 0.2296(4) 0.0426(17) Uani 1 d . . .
H86 H 0.4619 0.0371 0.1814 0.051 Uiso 1 calc R . .
O100 O 0.597(2) 0.8379(14) 0.3264(13) 0.157(7) Uiso 0.50 d P . .
C100 C 0.531(3) 0.892(2) 0.416(2) 0.163(13) Uiso 0.50 d P . .
H10A H 0.4965 0.8858 0.4677 0.245 Uiso 0.50 calc PR . .
H10B H 0.5154 0.9413 0.3920 0.245 Uiso 0.50 calc PR . .
H10C H 0.6226 0.9053 0.4267 0.245 Uiso 0.50 calc PR . .
C101 C 0.486(2) 0.8317(17) 0.3733(15) 0.106(8) Uiso 0.50 d P . .
H10D H 0.4109 0.8324 0.3370 0.127 Uiso 0.50 calc PR . .
H10E H 0.4614 0.7788 0.4019 0.127 Uiso 0.50 calc PR . .
C102 C 0.590(2) 0.7889(13) 0.2624(12) 0.083(6) Uiso 0.50 d P . .
H10F H 0.5222 0.8006 0.2284 0.099 Uiso 0.50 calc PR . .
H10G H 0.5459 0.7314 0.2807 0.099 Uiso 0.50 calc PR . .
C103 C 0.653(3) 0.751(2) 0.1850(17) 0.151(11) Uiso 0.50 d P . .
H10H H 0.7404 0.7570 0.2053 0.226 Uiso 0.50 calc PR . .
H10I H 0.6532 0.7859 0.1396 0.226 Uiso 0.50 calc PR . .
H10J H 0.6025 0.6888 0.1654 0.226 Uiso 0.50 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 '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
C1 Rh1 N5 172.0(2) . . ?
C1 Rh1 C2 89.1(2) . . ?
N5 Rh1 C2 89.3(2) . . ?
C1 Rh1 N7 88.3(2) . . ?
N5 Rh1 N7 83.9(2) . . ?
C2 Rh1 N7 87.6(2) . . ?
C1 Rh1 P1 92.20(18) . . ?
N5 Rh1 P1 95.65(14) . . ?
C2 Rh1 P1 91.03(15) . . ?
N7 Rh1 P1 178.55(13) . . ?
C1 Rh1 I1 85.61(18) . . ?
N5 Rh1 I1 95.64(13) . . ?
C2 Rh1 I1 174.49(15) . . ?
N7 Rh1 I1 90.60(13) . . ?
P1 Rh1 I1 90.80(4) . . ?
C2 Rh2 N8 89.7(2) . . ?
C2 Rh2 N6 88.6(2) . . ?
N8 Rh2 N6 84.96(19) . . ?
C2 Rh2 P2 95.65(17) . . ?
N8 Rh2 P2 92.15(14) . . ?
N6 Rh2 P2 174.88(14) . . ?
C2 Rh2 I2 104.24(15) . . ?
N8 Rh2 I2 164.91(13) . . ?
N6 Rh2 I2 89.55(13) . . ?
P2 Rh2 I2 92.21(4) . . ?
C51 P1 C31 98.4(3) . . ?
C51 P1 C41 105.7(3) . . ?
C31 P1 C41 105.3(3) . . ?
C51 P1 Rh1 117.4(2) . . ?
C31 P1 Rh1 119.3(2) . . ?
C41 P1 Rh1 109.14(19) . . ?
C81 P2 C61 103.2(3) . . ?
C81 P2 C71 105.4(3) . . ?
C61 P2 C71 102.2(3) . . ?
C81 P2 Rh2 107.4(2) . . ?
C61 P2 Rh2 119.6(2) . . ?
C71 P2 Rh2 117.42(19) . . ?
C23 N5 N6 107.6(5) . . ?
C23 N5 Rh1 135.4(4) . . ?
N6 N5 Rh1 116.0(3) . . ?
C25 N6 N5 107.4(5) . . ?
C25 N6 Rh2 132.6(4) . . ?
N5 N6 Rh2 118.1(3) . . ?
C26 N7 N8 107.2(5) . . ?
C26 N7 Rh1 136.2(4) . . ?
N8 N7 Rh1 116.4(3) . . ?
C28 N8 N7 107.7(4) . . ?
C28 N8 Rh2 134.1(4) . . ?
N7 N8 Rh2 118.1(3) . . ?
O1 C1 Rh1 173.9(5) . . ?
O2 C2 Rh2 125.4(4) . . ?
O2 C2 Rh1 127.5(4) . . ?
Rh2 C2 Rh1 107.0(3) . . ?
N5 C23 C24 109.4(6) . . ?
C25 C24 C23 105.5(6) . . ?
N6 C25 C24 110.0(6) . . ?
N7 C26 C27 110.3(5) . . ?
C26 C27 C28 104.1(5) . . ?
N8 C28 C27 110.7(6) . . ?
C32 C31 C36 118.0(5) . . ?
C32 C31 P1 118.2(5) . . ?
C36 C31 P1 123.4(5) . . ?
C33 C32 C31 120.8(6) . . ?
C34 C33 C32 121.4(6) . . ?
C33 C34 C35 118.5(6) . . ?
C33 C34 C30 122.3(7) . . ?
C35 C34 C30 119.1(7) . . ?
C34 C35 C36 120.7(6) . . ?
C35 C36 C31 120.5(6) . . ?
C42 C41 C46 117.7(6) . . ?
C42 C41 P1 122.1(5) . . ?
C46 C41 P1 120.1(5) . . ?
C43 C42 C41 120.3(6) . . ?
C44 C43 C42 121.6(6) . . ?
C45 C44 C43 118.0(6) . . ?
C45 C44 C40 121.2(7) . . ?
C43 C44 C40 120.8(7) . . ?
C44 C45 C46 121.4(6) . . ?
C45 C46 C41 120.9(6) . . ?
C56 C51 C52 118.3(6) . . ?
C56 C51 P1 117.8(5) . . ?
C52 C51 P1 123.6(5) . . ?
C53 C52 C51 119.8(6) . . ?
C54 C53 C52 122.0(7) . . ?
C53 C54 C55 118.3(6) . . ?
C53 C54 C50 121.4(7) . . ?
C55 C54 C50 120.3(7) . . ?
C56 C55 C54 120.2(7) . . ?
C55 C56 C51 121.3(7) . . ?
C66 C61 C62 119.2(6) . . ?
C66 C61 P2 119.1(5) . . ?
C62 C61 P2 121.7(5) . . ?
C61 C62 C63 119.8(7) . . ?
C64 C63 C62 121.3(7) . . ?
C65 C64 C63 117.3(6) . . ?
C65 C64 C60 121.0(7) . . ?
C63 C64 C60 121.6(7) . . ?
C64 C65 C66 122.6(7) . . ?
C65 C66 C61 119.8(6) . . ?
C76 C71 C72 116.6(6) . . ?
C76 C71 P2 122.0(5) . . ?
C72 C71 P2 121.3(5) . . ?
C73 C72 C71 121.3(6) . . ?
C74 C73 C72 121.7(7) . . ?
C75 C74 C73 116.9(6) . . ?
C75 C74 C70 122.4(6) . . ?
C73 C74 C70 120.7(7) . . ?
C74 C75 C76 122.9(6) . . ?
C71 C76 C75 120.6(6) . . ?
C82 C81 C86 118.7(6) . . ?
C82 C81 P2 118.8(5) . . ?
C86 C81 P2 122.5(5) . . ?
C81 C82 C83 121.0(6) . . ?
C84 C83 C82 120.3(7) . . ?
C83 C84 C85 118.5(6) . . ?
C83 C84 C80 120.2(7) . . ?
C85 C84 C80 121.2(7) . . ?
C84 C85 C86 121.1(7) . . ?
C81 C86 C85 120.3(7) . . ?
C102 O100 C101 125(2) . . ?
C100 C101 O100 98(3) . . ?
O100 C102 C103 153(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 1.892(7) . ?
Rh1 N5 2.051(5) . ?
Rh1 C2 2.072(6) . ?
Rh1 N7 2.079(5) . ?
Rh1 P1 2.3554(16) . ?
Rh1 I1 2.7671(6) . ?
Rh2 C2 1.982(6) . ?
Rh2 N8 2.038(4) . ?
Rh2 N6 2.068(5) . ?
Rh2 P2 2.2951(16) . ?
Rh2 I2 2.6230(6) . ?
P1 C51 1.812(6) . ?
P1 C31 1.816(6) . ?
P1 C41 1.818(6) . ?
P2 C81 1.821(6) . ?
P2 C61 1.829(6) . ?
P2 C71 1.831(6) . ?
N5 C23 1.345(8) . ?
N5 N6 1.384(6) . ?
N6 C25 1.337(8) . ?
N7 C26 1.342(7) . ?
N7 N8 1.375(6) . ?
N8 C28 1.322(7) . ?
C1 O1 1.119(7) . ?
C2 O2 1.168(6) . ?
C23 C24 1.379(10) . ?
C24 C25 1.374(9) . ?
C26 C27 1.375(9) . ?
C27 C28 1.384(8) . ?
C30 C34 1.522(9) . ?
C31 C32 1.394(8) . ?
C31 C36 1.403(9) . ?
C32 C33 1.381(8) . ?
C33 C34 1.381(10) . ?
C34 C35 1.391(10) . ?
C35 C36 1.392(8) . ?
C40 C44 1.509(10) . ?
C41 C42 1.394(8) . ?
C41 C46 1.401(8) . ?
C42 C43 1.390(9) . ?
C43 C44 1.382(9) . ?
C44 C45 1.378(9) . ?
C45 C46 1.381(9) . ?
C50 C54 1.516(9) . ?
C51 C56 1.389(9) . ?
C51 C52 1.393(9) . ?
C52 C53 1.390(8) . ?
C53 C54 1.368(10) . ?
C54 C55 1.399(10) . ?
C55 C56 1.381(9) . ?
C60 C64 1.543(9) . ?
C61 C66 1.374(9) . ?
C61 C62 1.382(8) . ?
C62 C63 1.391(9) . ?
C63 C64 1.381(10) . ?
C64 C65 1.371(10) . ?
C65 C66 1.373(9) . ?
C70 C74 1.514(9) . ?
C71 C76 1.382(8) . ?
C71 C72 1.392(9) . ?
C72 C73 1.381(9) . ?
C73 C74 1.372(10) . ?
C74 C75 1.355(9) . ?
C75 C76 1.385(9) . ?
C80 C84 1.536(9) . ?
C81 C82 1.366(9) . ?
C81 C86 1.372(9) . ?
C82 C83 1.390(9) . ?
C83 C84 1.368(10) . ?
C84 C85 1.375(10) . ?
C85 C86 1.381(9) . ?
O100 C102 1.24(2) . ?
O100 C101 1.54(3) . ?
C100 C101 1.09(3) . ?
C102 C103 1.70(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Rh1 P1 C51 -111.2(3) . . . . ?
N5 Rh1 P1 C51 70.2(3) . . . . ?
C2 Rh1 P1 C51 159.7(3) . . . . ?
N7 Rh1 P1 C51 141(6) . . . . ?
I1 Rh1 P1 C51 -25.5(2) . . . . ?
C1 Rh1 P1 C31 130.1(3) . . . . ?
N5 Rh1 P1 C31 -48.5(3) . . . . ?
C2 Rh1 P1 C31 40.9(3) . . . . ?
N7 Rh1 P1 C31 22(6) . . . . ?
I1 Rh1 P1 C31 -144.3(2) . . . . ?
C1 Rh1 P1 C41 9.1(3) . . . . ?
N5 Rh1 P1 C41 -169.5(2) . . . . ?
C2 Rh1 P1 C41 -80.1(3) . . . . ?
N7 Rh1 P1 C41 -99(6) . . . . ?
I1 Rh1 P1 C41 94.7(2) . . . . ?
C2 Rh2 P2 C81 157.5(2) . . . . ?
N8 Rh2 P2 C81 67.6(2) . . . . ?
N6 Rh2 P2 C81 12.1(15) . . . . ?
I2 Rh2 P2 C81 -97.91(19) . . . . ?
C2 Rh2 P2 C61 -85.5(3) . . . . ?
N8 Rh2 P2 C61 -175.4(3) . . . . ?
N6 Rh2 P2 C61 129.1(15) . . . . ?
I2 Rh2 P2 C61 19.0(2) . . . . ?
C2 Rh2 P2 C71 39.1(3) . . . . ?
N8 Rh2 P2 C71 -50.8(2) . . . . ?
N6 Rh2 P2 C71 -106.3(15) . . . . ?
I2 Rh2 P2 C71 143.7(2) . . . . ?
C1 Rh1 N5 C23 110.4(16) . . . . ?
C2 Rh1 N5 C23 -170.6(7) . . . . ?
N7 Rh1 N5 C23 101.7(7) . . . . ?
P1 Rh1 N5 C23 -79.7(6) . . . . ?
I1 Rh1 N5 C23 11.7(7) . . . . ?
C1 Rh1 N5 N6 -56.8(17) . . . . ?
C2 Rh1 N5 N6 22.2(4) . . . . ?
N7 Rh1 N5 N6 -65.5(4) . . . . ?
P1 Rh1 N5 N6 113.1(4) . . . . ?
I1 Rh1 N5 N6 -155.5(4) . . . . ?
C23 N5 N6 C25 0.9(7) . . . . ?
Rh1 N5 N6 C25 171.5(4) . . . . ?
C23 N5 N6 Rh2 -165.4(4) . . . . ?
Rh1 N5 N6 Rh2 5.3(5) . . . . ?
C2 Rh2 N6 C25 166.9(6) . . . . ?
N8 Rh2 N6 C25 -103.3(6) . . . . ?
P2 Rh2 N6 C25 -47.5(18) . . . . ?
I2 Rh2 N6 C25 62.6(6) . . . . ?
C2 Rh2 N6 N5 -31.1(4) . . . . ?
N8 Rh2 N6 N5 58.7(4) . . . . ?
P2 Rh2 N6 N5 114.5(14) . . . . ?
I2 Rh2 N6 N5 -135.3(4) . . . . ?
C1 Rh1 N7 C26 68.7(6) . . . . ?
N5 Rh1 N7 C26 -112.5(6) . . . . ?
C2 Rh1 N7 C26 157.9(6) . . . . ?
P1 Rh1 N7 C26 177(5) . . . . ?
I1 Rh1 N7 C26 -16.9(6) . . . . ?
C1 Rh1 N7 N8 -116.0(4) . . . . ?
N5 Rh1 N7 N8 62.8(4) . . . . ?
C2 Rh1 N7 N8 -26.8(4) . . . . ?
P1 Rh1 N7 N8 -8(6) . . . . ?
I1 Rh1 N7 N8 158.4(4) . . . . ?
C26 N7 N8 C28 0.3(7) . . . . ?
Rh1 N7 N8 C28 -176.3(4) . . . . ?
C26 N7 N8 Rh2 177.5(4) . . . . ?
Rh1 N7 N8 Rh2 0.9(5) . . . . ?
C2 Rh2 N8 C28 -156.9(6) . . . . ?
N6 Rh2 N8 C28 114.5(6) . . . . ?
P2 Rh2 N8 C28 -61.3(6) . . . . ?
I2 Rh2 N8 C28 45.4(9) . . . . ?
C2 Rh2 N8 N7 26.8(4) . . . . ?
N6 Rh2 N8 N7 -61.8(4) . . . . ?
P2 Rh2 N8 N7 122.4(4) . . . . ?
I2 Rh2 N8 N7 -130.9(4) . . . . ?
N5 Rh1 C1 O1 11(7) . . . . ?
C2 Rh1 C1 O1 -68(5) . . . . ?
N7 Rh1 C1 O1 19(5) . . . . ?
P1 Rh1 C1 O1 -159(5) . . . . ?
I1 Rh1 C1 O1 110(5) . . . . ?
N8 Rh2 C2 O2 133.6(5) . . . . ?
N6 Rh2 C2 O2 -141.4(5) . . . . ?
P2 Rh2 C2 O2 41.5(5) . . . . ?
I2 Rh2 C2 O2 -52.2(5) . . . . ?
N8 Rh2 C2 Rh1 -42.4(2) . . . . ?
N6 Rh2 C2 Rh1 42.6(2) . . . . ?
P2 Rh2 C2 Rh1 -134.51(19) . . . . ?
I2 Rh2 C2 Rh1 131.76(17) . . . . ?
C1 Rh1 C2 O2 -45.2(5) . . . . ?
N5 Rh1 C2 O2 142.6(5) . . . . ?
N7 Rh1 C2 O2 -133.5(5) . . . . ?
P1 Rh1 C2 O2 47.0(5) . . . . ?
I1 Rh1 C2 O2 -62.3(19) . . . . ?
C1 Rh1 C2 Rh2 130.7(3) . . . . ?
N5 Rh1 C2 Rh2 -41.5(2) . . . . ?
N7 Rh1 C2 Rh2 42.4(2) . . . . ?
P1 Rh1 C2 Rh2 -137.1(2) . . . . ?
I1 Rh1 C2 Rh2 113.5(16) . . . . ?
N6 N5 C23 C24 -1.4(8) . . . . ?
Rh1 N5 C23 C24 -169.4(5) . . . . ?
N5 C23 C24 C25 1.4(9) . . . . ?
N5 N6 C25 C24 0.0(8) . . . . ?
Rh2 N6 C25 C24 163.4(5) . . . . ?
C23 C24 C25 N6 -0.8(9) . . . . ?
N8 N7 C26 C27 -0.1(7) . . . . ?
Rh1 N7 C26 C27 175.5(5) . . . . ?
N7 C26 C27 C28 -0.2(8) . . . . ?
N7 N8 C28 C27 -0.4(7) . . . . ?
Rh2 N8 C28 C27 -176.9(4) . . . . ?
C26 C27 C28 N8 0.3(8) . . . . ?
C51 P1 C31 C32 53.7(5) . . . . ?
C41 P1 C31 C32 -55.3(5) . . . . ?
Rh1 P1 C31 C32 -178.2(4) . . . . ?
C51 P1 C31 C36 -119.4(5) . . . . ?
C41 P1 C31 C36 131.7(5) . . . . ?
Rh1 P1 C31 C36 8.7(6) . . . . ?
C36 C31 C32 C33 -1.0(9) . . . . ?
P1 C31 C32 C33 -174.4(5) . . . . ?
C31 C32 C33 C34 -0.3(10) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C32 C33 C34 C30 179.4(6) . . . . ?
C33 C34 C35 C36 1.4(10) . . . . ?
C30 C34 C35 C36 -177.8(6) . . . . ?
C34 C35 C36 C31 -2.8(10) . . . . ?
C32 C31 C36 C35 2.5(9) . . . . ?
P1 C31 C36 C35 175.6(5) . . . . ?
C51 P1 C41 C42 -127.2(5) . . . . ?
C31 P1 C41 C42 -23.7(6) . . . . ?
Rh1 P1 C41 C42 105.6(5) . . . . ?
C51 P1 C41 C46 56.1(5) . . . . ?
C31 P1 C41 C46 159.7(5) . . . . ?
Rh1 P1 C41 C46 -71.0(5) . . . . ?
C46 C41 C42 C43 -1.1(9) . . . . ?
P1 C41 C42 C43 -177.8(5) . . . . ?
C41 C42 C43 C44 -0.4(10) . . . . ?
C42 C43 C44 C45 2.1(10) . . . . ?
C42 C43 C44 C40 -177.0(6) . . . . ?
C43 C44 C45 C46 -2.3(10) . . . . ?
C40 C44 C45 C46 176.9(6) . . . . ?
C44 C45 C46 C41 0.7(9) . . . . ?
C42 C41 C46 C45 1.0(9) . . . . ?
P1 C41 C46 C45 177.8(4) . . . . ?
C31 P1 C51 C56 66.7(5) . . . . ?
C41 P1 C51 C56 175.3(5) . . . . ?
Rh1 P1 C51 C56 -62.7(5) . . . . ?
C31 P1 C51 C52 -107.3(5) . . . . ?
C41 P1 C51 C52 1.3(6) . . . . ?
Rh1 P1 C51 C52 123.3(5) . . . . ?
C56 C51 C52 C53 0.7(9) . . . . ?
P1 C51 C52 C53 174.7(5) . . . . ?
C51 C52 C53 C54 0.0(10) . . . . ?
C52 C53 C54 C55 -0.2(10) . . . . ?
C52 C53 C54 C50 178.4(7) . . . . ?
C53 C54 C55 C56 -0.3(10) . . . . ?
C50 C54 C55 C56 -179.0(7) . . . . ?
C54 C55 C56 C51 1.1(10) . . . . ?
C52 C51 C56 C55 -1.2(9) . . . . ?
P1 C51 C56 C55 -175.6(5) . . . . ?
C81 P2 C61 C66 -176.3(5) . . . . ?
C71 P2 C61 C66 -67.1(6) . . . . ?
Rh2 P2 C61 C66 64.6(6) . . . . ?
C81 P2 C61 C62 3.5(6) . . . . ?
C71 P2 C61 C62 112.7(6) . . . . ?
Rh2 P2 C61 C62 -115.6(5) . . . . ?
C66 C61 C62 C63 1.9(11) . . . . ?
P2 C61 C62 C63 -177.9(6) . . . . ?
C61 C62 C63 C64 -0.7(13) . . . . ?
C62 C63 C64 C65 -0.5(12) . . . . ?
C62 C63 C64 C60 177.0(8) . . . . ?
C63 C64 C65 C66 0.5(12) . . . . ?
C60 C64 C65 C66 -176.9(7) . . . . ?
C64 C65 C66 C61 0.6(12) . . . . ?
C62 C61 C66 C65 -1.8(11) . . . . ?
P2 C61 C66 C65 178.0(6) . . . . ?
C81 P2 C71 C76 -92.3(6) . . . . ?
C61 P2 C71 C76 160.1(5) . . . . ?
Rh2 P2 C71 C76 27.2(6) . . . . ?
C81 P2 C71 C72 86.7(6) . . . . ?
C61 P2 C71 C72 -20.9(6) . . . . ?
Rh2 P2 C71 C72 -153.8(5) . . . . ?
C76 C71 C72 C73 0.3(10) . . . . ?
P2 C71 C72 C73 -178.7(5) . . . . ?
C71 C72 C73 C74 -2.0(11) . . . . ?
C72 C73 C74 C75 3.3(11) . . . . ?
C72 C73 C74 C70 -178.0(7) . . . . ?
C73 C74 C75 C76 -3.2(11) . . . . ?
C70 C74 C75 C76 178.1(7) . . . . ?
C72 C71 C76 C75 -0.2(10) . . . . ?
P2 C71 C76 C75 178.8(5) . . . . ?
C74 C75 C76 C71 1.8(11) . . . . ?
C61 P2 C81 C82 -87.8(5) . . . . ?
C71 P2 C81 C82 165.3(5) . . . . ?
Rh2 P2 C81 C82 39.4(5) . . . . ?
C61 P2 C81 C86 90.8(6) . . . . ?
C71 P2 C81 C86 -16.1(6) . . . . ?
Rh2 P2 C81 C86 -142.0(5) . . . . ?
C86 C81 C82 C83 -1.5(10) . . . . ?
P2 C81 C82 C83 177.2(5) . . . . ?
C81 C82 C83 C84 2.0(11) . . . . ?
C82 C83 C84 C85 -1.3(10) . . . . ?
C82 C83 C84 C80 177.3(6) . . . . ?
C83 C84 C85 C86 0.3(11) . . . . ?
C80 C84 C85 C86 -178.3(7) . . . . ?
C82 C81 C86 C85 0.4(10) . . . . ?
P2 C81 C86 C85 -178.2(5) . . . . ?
C84 C85 C86 C81 0.1(11) . . . . ?
C102 O100 C101 C100 -170(3) . . . . ?
C101 O100 C102 C103 -176(4) . . . . ?
