#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:29:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180081 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/27/7052789.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_7052789
loop_
_publ_author_name
'Bond, Andrew D.'
'Sanders, Jeremy K. M.'
'Stulz, Eugen'
_publ_section_title
;
 Ruthenium(ii) and rhodium(iii) porphyrin phosphine complexes: influence
 of substitution pattern on structure and electronic properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2691
_journal_paper_doi               10.1039/c1nj20598f
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C116 H122 N4 P2 Rh +, I -, C5 H12'
_chemical_formula_sum            'C121 H134 I N4 P2 Rh'
_chemical_formula_weight         1936.07
_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                102.144(1)
_cell_angle_beta                 98.439(1)
_cell_angle_gamma                111.559(1)
_cell_formula_units_Z            1
_cell_length_a                   12.0257(3)
_cell_length_b                   15.2154(3)
_cell_length_c                   16.3438(5)
_cell_measurement_reflns_used    21879
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     2635.21(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor, 1997)
;
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21481
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8901
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1164P)²+7.9928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                7512
_reflns_number_total             8901
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1nj20598f.txt
_cod_data_source_block           P2_Rh5
_cod_database_code               7052789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.0000 0.0000 0.0000 0.02064(18) Uani 1 2 d S . 1
P1 P 0.19936(11) 0.01532(8) 0.06242(8) 0.0268(3) Uani 1 1 d . A 1
N1 N 0.0746(3) 0.0769(3) -0.0808(2) 0.0216(8) Uani 1 1 d U B 1
N2 N 0.0327(3) 0.1293(3) 0.0880(2) 0.0237(8) Uani 1 1 d U B 1
C1 C 0.0865(4) 0.0377(3) -0.1611(3) 0.0261(10) Uani 1 1 d . . 1
C2 C 0.1443(5) 0.1177(4) -0.1966(3) 0.0360(12) Uani 1 1 d . B 1
H2A H 0.1631 0.1113 -0.2508 0.043 Uiso 1 1 calc R B 1
C3 C 0.1663(5) 0.2021(4) -0.1388(3) 0.0369(12) Uani 1 1 d . B 1
H3A H 0.2044 0.2658 -0.1447 0.044 Uiso 1 1 calc R B 1
C4 C 0.1210(4) 0.1785(3) -0.0651(3) 0.0271(10) Uani 1 1 d . B 1
C5 C 0.1242(4) 0.2467(3) 0.0077(3) 0.0288(10) Uani 1 1 d . B 1
C6 C 0.0816(4) 0.2220(3) 0.0788(3) 0.0254(9) Uani 1 1 d . B 1
C7 C 0.0841(5) 0.2915(3) 0.1547(3) 0.0309(11) Uani 1 1 d . B 1
H7A H 0.1117 0.3600 0.1642 0.037 Uiso 1 1 calc R B 1
C8 C 0.0401(5) 0.2412(3) 0.2097(3) 0.0303(10) Uani 1 1 d . B 1
H8A H 0.0322 0.2680 0.2647 0.036 Uiso 1 1 calc R B 1
C9 C 0.0074(4) 0.1388(3) 0.1687(3) 0.0251(9) Uani 1 1 d . B 1
C10 C -0.0460(5) 0.0620(3) 0.2037(3) 0.0302(10) Uani 1 1 d . . 1
C11 C 0.1770(5) 0.3533(3) 0.0096(3) 0.0307(10) Uani 1 1 d . B 1
C12 C 0.1241(5) 0.3840(4) -0.0540(3) 0.0345(11) Uani 1 1 d . B 1
H12A H 0.0528 0.3382 -0.0963 0.041 Uiso 1 1 calc R B 1
C13 C 0.1751(5) 0.4820(4) -0.0559(4) 0.0376(12) Uani 1 1 d . B 1
C14 C 0.2791(5) 0.5481(4) 0.0085(4) 0.0416(13) Uani 1 1 d . B 1
H14A H 0.3141 0.6143 0.0081 0.050 Uiso 1 1 calc R B 1
C15 C 0.3337(5) 0.5199(4) 0.0740(4) 0.0378(12) Uani 1 1 d . B 1
C16 C 0.2821(5) 0.4216(3) 0.0723(3) 0.0333(11) Uani 1 1 d . B 1
H16A H 0.3191 0.4005 0.1144 0.040 Uiso 1 1 calc R B 1
C17 C 0.1178(6) 0.5118(4) -0.1310(4) 0.0494(15) Uani 1 1 d . B 1
C18 C 0.1298(11) 0.4545(8) -0.2167(5) 0.093(3) Uani 1 1 d . B 1
H18A H 0.2163 0.4711 -0.2147 0.140 Uiso 1 1 calc R B 1
H18B H 0.0936 0.4723 -0.2642 0.140 Uiso 1 1 calc R B 1
H18C H 0.0872 0.3842 -0.2250 0.140 Uiso 1 1 calc R B 1
C19 C 0.1781(9) 0.6226(6) -0.1194(7) 0.101(3) Uani 1 1 d . B 1
H19A H 0.2658 0.6432 -0.1147 0.151 Uiso 1 1 calc R B 1
H19B H 0.1654 0.6577 -0.0673 0.151 Uiso 1 1 calc R B 1
H19C H 0.1414 0.6373 -0.1688 0.151 Uiso 1 1 calc R B 1
C20 C -0.0214(7) 0.4812(5) -0.1385(5) 0.0661(19) Uani 1 1 d . B 1
H20A H -0.0617 0.4105 -0.1478 0.099 Uiso 1 1 calc R B 1
H20B H -0.0565 0.4984 -0.1868 0.099 Uiso 1 1 calc R B 1
H20C H -0.0336 0.5153 -0.0857 0.099 Uiso 1 1 calc R B 1
C21 C 0.4481(6) 0.5931(4) 0.1472(4) 0.0500(15) Uani 1 1 d . B 1
C22 C 0.5003(7) 0.6969(5) 0.1331(6) 0.072(2) Uani 1 1 d . B 1
H22A H 0.5714 0.7409 0.1802 0.107 Uiso 1 1 calc R B 1
H22B H 0.4374 0.7226 0.1313 0.107 Uiso 1 1 calc R B 1
H22C H 0.5248 0.6921 0.0789 0.107 Uiso 1 1 calc R B 1
C23 C 0.4078(8) 0.6043(6) 0.2319(5) 0.076(2) Uani 1 1 d . B 1
H23A H 0.3748 0.5405 0.2428 0.115 Uiso 1 1 calc R B 1
H23B H 0.3449 0.6298 0.2278 0.115 Uiso 1 1 calc R B 1
H23C H 0.4783 0.6497 0.2789 0.115 Uiso 1 1 calc R B 1
C24 C 0.5489(7) 0.5558(5) 0.1520(6) 0.077(2) Uani 1 1 d . B 1
H24A H 0.5178 0.4912 0.1614 0.115 Uiso 1 1 calc R B 1
H24B H 0.6188 0.6012 0.1994 0.115 Uiso 1 1 calc R B 1
H24C H 0.5746 0.5512 0.0983 0.115 Uiso 1 1 calc R B 1
C25 C -0.0618(5) 0.0884(4) 0.2944(3) 0.0367(12) Uani 1 1 d . C 1
C26 C 0.0422(6) 0.1351(4) 0.3629(3) 0.0420(13) Uani 1 1 d . C 1
H26A H 0.1210 0.1507 0.3524 0.050 Uiso 1 1 calc R C 1
C27 C 0.0298(6) 0.1593(4) 0.4479(4) 0.0471(14) Uani 1 1 d . C 1
C28 C -0.0877(7) 0.1355(5) 0.4600(4) 0.0621(18) Uani 1 1 d . C 1
H28A H -0.0968 0.1525 0.5166 0.074 Uiso 1 1 calc R C 1
C29 C -0.1932(7) 0.0876(7) 0.3925(4) 0.071(2) Uani 1 1 d . C 1
C30 C -0.1771(6) 0.0656(5) 0.3096(4) 0.0496(15) Uani 1 1 d . C 1
H30A H -0.2467 0.0343 0.2625 0.059 Uiso 1 1 calc R C 1
C31 C 0.1414(8) 0.2118(6) 0.5256(4) 0.078(3) Uani 1 1 d . C 1
C32 C 0.2612(9) 0.2447(8) 0.5004(5) 0.105(4) Uani 1 1 d . C 1
H32A H 0.2702 0.1876 0.4677 0.157 Uiso 1 1 calc R C 1
H32B H 0.3285 0.2789 0.5519 0.157 Uiso 1 1 calc R C 1
H32C H 0.2627 0.2888 0.4651 0.157 Uiso 1 1 calc R C 1
C33 C 0.1354(13) 0.3068(10) 0.5770(9) 0.175(7) Uani 1 1 d . C 1
H33A H 0.2059 0.3409 0.6265 0.262 Uiso 1 1 calc R C 1
H33B H 0.0599 0.2897 0.5967 0.262 Uiso 1 1 calc R C 1
H33C H 0.1366 0.3493 0.5402 0.262 Uiso 1 1 calc R C 1
C34 C 0.1370(13) 0.1470(12) 0.5829(9) 0.199(9) Uani 1 1 d . C 1
H34A H 0.1411 0.0870 0.5516 0.298 Uiso 1 1 calc R C 1
H34B H 0.0606 0.1305 0.6013 0.298 Uiso 1 1 calc R C 1
H34C H 0.2064 0.1813 0.6331 0.298 Uiso 1 1 calc R C 1
C35 C -0.3270(11) 0.0597(14) 0.4049(6) 0.135(6) Uani 1 1 d . C 1
C36 C -0.3730(16) 0.1311(17) 0.3744(8) 0.202(10) Uani 1 1 d . C 1
H36A H -0.3203 0.1980 0.4095 0.303 Uiso 1 1 calc R C 1
H36B H -0.4569 0.1152 0.3799 0.303 Uiso 1 1 calc R C 1
H36C H -0.3711 0.1255 0.3144 0.303 Uiso 1 1 calc R C 1
C37 C -0.4126(10) -0.0453(14) 0.3516(9) 0.173(8) Uani 1 1 d . C 1
H37A H -0.4134 -0.0522 0.2911 0.259 Uiso 1 1 calc R C 1
H37B H -0.4953 -0.0597 0.3590 0.259 Uiso 1 1 calc R C 1
H37C H -0.3835 -0.0911 0.3706 0.259 Uiso 1 1 calc R C 1
C38 C -0.3235(13) 0.0728(19) 0.5038(8) 0.244(13) Uani 1 1 d . C 1
H38A H -0.2731 0.1411 0.5364 0.367 Uiso 1 1 calc R C 1
H38B H -0.2885 0.0308 0.5243 0.367 Uiso 1 1 calc R C 1
H38C H -0.4066 0.0544 0.5116 0.367 Uiso 1 1 calc R C 1
C39 C 0.2052(4) -0.0613(4) 0.1328(3) 0.0328(11) Uani 1 1 d . A 1
C40 C 0.1890(8) -0.0324(6) 0.2153(4) 0.0649(19) Uani 1 1 d . A 1
H40A H 0.1797 0.0268 0.2334 0.078 Uiso 1 1 calc R A 1
C41 C 0.1865(9) -0.0903(7) 0.2714(5) 0.083(3) Uani 1 1 d . A 1
H41A H 0.1727 -0.0712 0.3262 0.099 Uiso 1 1 calc R A 1
C42 C 0.2041(8) -0.1747(6) 0.2468(6) 0.075(2) Uani 1 1 d . A 1
H42A H 0.2062 -0.2123 0.2854 0.091 Uiso 1 1 calc R A 1
C43 C 0.2188(7) -0.2043(5) 0.1656(6) 0.065(2) Uani 1 1 d . A 1
H43A H 0.2293 -0.2630 0.1482 0.078 Uiso 1 1 calc R A 1
C44 C 0.2182(6) -0.1487(5) 0.1091(5) 0.0530(15) Uani 1 1 d . A 1
H44A H 0.2268 -0.1709 0.0532 0.064 Uiso 1 1 calc R A 1
C45 C 0.2888(4) -0.0020(4) -0.0146(3) 0.0333(11) Uani 1 1 d . A 1
C46 C 0.2588(5) -0.0940(4) -0.0708(3) 0.0414(13) Uani 1 1 d . A 1
H46A H 0.1883 -0.1483 -0.0710 0.050 Uiso 1 1 calc R A 1
C47 C 0.3321(6) -0.1069(6) -0.1269(4) 0.0558(16) Uani 1 1 d . A 1
H47A H 0.3117 -0.1699 -0.1637 0.067 Uiso 1 1 calc R A 1
C48 C 0.4329(7) -0.0288(6) -0.1286(5) 0.0639(19) Uani 1 1 d . A 1
H48A H 0.4837 -0.0385 -0.1650 0.077 Uiso 1 1 calc R A 1
C49 C 0.4604(6) 0.0635(6) -0.0777(5) 0.0600(19) Uani 1 1 d . A 1
H49A H 0.5274 0.1176 -0.0820 0.072 Uiso 1 1 calc R A 1
C50 C 0.3909(5) 0.0792(5) -0.0192(4) 0.0473(14) Uani 1 1 d . A 1
H50A H 0.4119 0.1429 0.0165 0.057 Uiso 1 1 calc R A 1
C51 C 0.2895(5) 0.1332(4) 0.1319(3) 0.0379(12) Uani 1 1 d . A 1
C52 C 0.3520(5) 0.2089(4) 0.1878(4) 0.0450(13) Uani 1 1 d . A 1
C53 C 0.4293(6) 0.2968(4) 0.2560(4) 0.0479(15) Uani 1 1 d . A 1
C54 C 0.5571(7) 0.3276(5) 0.2738(5) 0.069(2) Uani 1 1 d . A 1
H54A H 0.5924 0.2932 0.2393 0.082 Uiso 1 1 calc R A 1
C55 C 0.6313(8) 0.4097(7) 0.3430(6) 0.093(3) Uani 1 1 d . A 1
H55A H 0.7173 0.4302 0.3558 0.112 Uiso 1 1 calc R A 1
C56 C 0.5806(10) 0.4611(6) 0.3928(5) 0.094(3) Uani 1 1 d . A 1
H56A H 0.6319 0.5155 0.4404 0.113 Uiso 1 1 calc R A 1
C57 C 0.4552(10) 0.4336(6) 0.3737(5) 0.089(3) Uani 1 1 d . A 1
H57A H 0.4212 0.4704 0.4071 0.107 Uiso 1 1 calc R A 1
C58 C 0.3791(8) 0.3516(5) 0.3053(5) 0.0667(19) Uani 1 1 d . A 1
H58A H 0.2934 0.3330 0.2921 0.080 Uiso 1 1 calc R A 1
I1 I 0.0452(4) 0.4480(2) 0.40662(15) 0.225(2) Uani 0.50 1 d P D 1
C1S C 0.218(2) 0.6687(13) 0.3934(17) 0.127(4) Uiso 0.50 1 d PD E 2
H1S1 H 0.2883 0.7306 0.4233 0.190 Uiso 0.50 1 calc PR E 2
H1S2 H 0.1449 0.6706 0.4107 0.190 Uiso 0.50 1 calc PR E 2
H1S3 H 0.2053 0.6588 0.3315 0.190 Uiso 0.50 1 calc PR E 2
C2S C 0.2417(16) 0.5851(13) 0.4159(14) 0.127(4) Uiso 0.50 1 d PD E 2
H2S1 H 0.3173 0.5856 0.3999 0.152 Uiso 0.50 1 calc PR E 2
H2S2 H 0.2564 0.5970 0.4786 0.152 Uiso 0.50 1 calc PR E 2
C3S C 0.1404(18) 0.4852(12) 0.3736(15) 0.127(4) Uiso 0.50 1 d PD E 2
H3S1 H 0.1749 0.4357 0.3671 0.152 Uiso 0.50 1 calc PR E 2
H3S2 H 0.1003 0.4827 0.3159 0.152 Uiso 0.50 1 calc PR E 2
C4S C 0.043(2) 0.461(2) 0.4281(16) 0.127(4) Uiso 0.50 1 d PD E 2
H4S1 H 0.0768 0.4471 0.4799 0.152 Uiso 0.50 1 calc PR E 2
H4S2 H 0.0224 0.5173 0.4464 0.152 Uiso 0.50 1 calc PR E 2
C5S C -0.0743(17) 0.3697(17) 0.3729(17) 0.127(4) Uiso 0.50 1 d PD E 2
H5S1 H -0.1354 0.3544 0.4065 0.190 Uiso 0.50 1 calc PR E 2
H5S2 H -0.0536 0.3137 0.3557 0.190 Uiso 0.50 1 calc PR E 2
H5S3 H -0.1076 0.3837 0.3219 0.190 Uiso 0.50 1 calc PR E 2
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'
I I -0.4742 1.8119 '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'
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
N1 Rh1 N1 180.0(3) . 2
N1 Rh1 N2 90.28(14) . 2
N1 Rh1 N2 89.72(14) 2 2
N1 Rh1 N2 89.72(14) . .
N1 Rh1 N2 90.28(14) 2 .
N2 Rh1 N2 180.0(3) 2 .
N1 Rh1 P1 91.34(10) . 2
N1 Rh1 P1 88.66(10) 2 2
N2 Rh1 P1 89.48(10) 2 2
N2 Rh1 P1 90.52(10) . 2
N1 Rh1 P1 88.66(10) . .
N1 Rh1 P1 91.34(10) 2 .
N2 Rh1 P1 90.52(10) 2 .
N2 Rh1 P1 89.48(10) . .
P1 Rh1 P1 180.00(6) 2 .
C51 P1 C45 104.3(3) . .
C51 P1 C39 101.7(3) . .
C45 P1 C39 107.9(2) . .
C51 P1 Rh1 111.32(18) . .
C45 P1 Rh1 114.43(16) . .
C39 P1 Rh1 115.80(16) . .
C1 N1 C4 107.6(4) . .
C1 N1 Rh1 126.3(3) . .
C4 N1 Rh1 126.1(3) . .
C6 N2 C9 107.0(4) . .
C6 N2 Rh1 127.2(3) . .
C9 N2 Rh1 125.9(3) . .
N1 C1 C10 126.5(4) . 2
N1 C1 C2 108.5(4) . .
C10 C1 C2 124.9(4) 2 .
C3 C2 C1 107.9(4) . .
C3 C2 H2A 126.0 . .
C1 C2 H2A 126.0 . .
C2 C3 C4 108.1(4) . .
C2 C3 H3A 126.0 . .
C4 C3 H3A 126.0 . .
N1 C4 C5 126.8(4) . .
N1 C4 C3 107.9(4) . .
C5 C4 C3 125.4(4) . .
C4 C5 C6 124.2(4) . .
C4 C5 C11 117.3(4) . .
C6 C5 C11 118.5(4) . .
N2 C6 C5 126.0(4) . .
N2 C6 C7 109.0(4) . .
C5 C6 C7 125.0(4) . .
C8 C7 C6 107.9(4) . .
C8 C7 H7A 126.0 . .
C6 C7 H7A 126.0 . .
C7 C8 C9 107.3(4) . .
C7 C8 H8A 126.4 . .
C9 C8 H8A 126.4 . .
N2 C9 C10 126.2(4) . .
N2 C9 C8 108.8(4) . .
C10 C9 C8 125.0(4) . .
C1 C10 C9 124.8(4) 2 .
C1 C10 C25 117.3(4) 2 .
C9 C10 C25 117.9(4) . .
C12 C11 C16 119.2(4) . .
C12 C11 C5 120.0(4) . .
C16 C11 C5 120.7(4) . .
C11 C12 C13 121.1(5) . .
C11 C12 H12A 119.5 . .
C13 C12 H12A 119.5 . .
C14 C13 C12 117.9(5) . .
C14 C13 C17 122.6(5) . .
C12 C13 C17 119.4(5) . .
C13 C14 C15 122.5(5) . .
C13 C14 H14A 118.8 . .
C15 C14 H14A 118.8 . .
C16 C15 C14 117.7(5) . .
C16 C15 C21 119.2(5) . .
C14 C15 C21 123.0(5) . .
C15 C16 C11 121.6(5) . .
C15 C16 H16A 119.2 . .
C11 C16 H16A 119.2 . .
C19 C17 C20 108.4(6) . .
C19 C17 C18 110.1(7) . .
C20 C17 C18 106.5(7) . .
C19 C17 C13 112.5(6) . .
C20 C17 C13 110.4(5) . .
C18 C17 C13 108.8(5) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C24 C21 C23 111.0(7) . .
C24 C21 C15 110.4(5) . .
C23 C21 C15 108.0(5) . .
C24 C21 C22 108.5(6) . .
C23 C21 C22 107.4(6) . .
C15 C21 C22 111.6(5) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C30 C25 C26 120.0(5) . .
C30 C25 C10 120.9(5) . .
C26 C25 C10 119.0(5) . .
C25 C26 C27 120.1(6) . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C28 C27 C26 117.8(6) . .
C28 C27 C31 120.0(6) . .
C26 C27 C31 122.2(6) . .
C27 C28 C29 123.1(6) . .
C27 C28 H28A 118.5 . .
C29 C28 H28A 118.5 . .
C30 C29 C28 117.3(7) . .
C30 C29 C35 118.8(7) . .
C28 C29 C35 123.8(7) . .
C25 C30 C29 121.6(6) . .
C25 C30 H30A 119.2 . .
C29 C30 H30A 119.2 . .
C34 C31 C32 111.3(10) . .
C34 C31 C27 109.6(7) . .
C32 C31 C27 112.9(6) . .
C34 C31 C33 108.4(11) . .
C32 C31 C33 105.8(8) . .
C27 C31 C33 108.6(9) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C37 C35 C36 109.2(11) . .
C37 C35 C29 111.4(10) . .
C36 C35 C29 106.9(12) . .
C37 C35 C38 110.5(14) . .
C36 C35 C38 109.5(13) . .
C29 C35 C38 109.3(9) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C44 C39 C40 117.5(5) . .
C44 C39 P1 124.7(4) . .
C40 C39 P1 117.7(4) . .
C39 C40 C41 120.8(7) . .
C39 C40 H40A 119.6 . .
C41 C40 H40A 119.6 . .
C42 C41 C40 120.1(8) . .
C42 C41 H41A 120.0 . .
C40 C41 H41A 120.0 . .
C41 C42 C43 119.6(6) . .
C41 C42 H42A 120.2 . .
C43 C42 H42A 120.2 . .
C42 C43 C44 120.6(7) . .
C42 C43 H43A 119.7 . .
C44 C43 H43A 119.7 . .
C39 C44 C43 121.4(7) . .
C39 C44 H44A 119.3 . .
C43 C44 H44A 119.3 . .
C46 C45 C50 118.4(5) . .
C46 C45 P1 121.5(4) . .
C50 C45 P1 120.2(4) . .
C45 C46 C47 120.7(6) . .
C45 C46 H46A 119.7 . .
C47 C46 H46A 119.7 . .
C48 C47 C46 120.4(7) . .
C48 C47 H47A 119.8 . .
C46 C47 H47A 119.8 . .
C47 C48 C49 120.2(7) . .
C47 C48 H48A 119.9 . .
C49 C48 H48A 119.9 . .
C48 C49 C50 121.1(6) . .
C48 C49 H49A 119.4 . .
C50 C49 H49A 119.4 . .
C49 C50 C45 119.1(6) . .
C49 C50 H50A 120.5 . .
C45 C50 H50A 120.5 . .
C52 C51 P1 171.8(5) . .
C51 C52 C53 177.5(6) . .
C58 C53 C54 119.4(6) . .
C58 C53 C52 121.1(6) . .
C54 C53 C52 119.4(6) . .
C55 C54 C53 119.2(8) . .
C55 C54 H54A 120.4 . .
C53 C54 H54A 120.4 . .
C56 C55 C54 120.8(9) . .
C56 C55 H55A 119.6 . .
C54 C55 H55A 119.6 . .
C55 C56 C57 120.4(7) . .
C55 C56 H56A 119.8 . .
C57 C56 H56A 119.8 . .
C56 C57 C58 119.9(9) . .
C56 C57 H57A 120.0 . .
C58 C57 H57A 120.0 . .
C57 C58 C53 120.1(8) . .
C57 C58 H58A 119.9 . .
C53 C58 H58A 119.9 . .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C3S C2S C1S 115.0(10) . .
C3S C2S H2S1 108.5 . .
C1S C2S H2S1 108.5 . .
C3S C2S H2S2 108.5 . .
C1S C2S H2S2 108.5 . .
H2S1 C2S H2S2 107.5 . .
C2S C3S C4S 110.9(9) . .
C2S C3S H3S1 109.5 . .
C4S C3S H3S1 109.5 . .
C2S C3S H3S2 109.5 . .
C4S C3S H3S2 109.5 . .
H3S1 C3S H3S2 108.1 . .
C5S C4S C3S 109.2(9) . .
C5S C4S H4S1 109.8 . .
C3S C4S H4S1 109.8 . .
C5S C4S H4S2 109.8 . .
C3S C4S H4S2 109.8 . .
H4S1 C4S H4S2 108.3 . .
C4S C5S H5S1 109.5 . .
C4S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
C4S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N1 2.035(3) .
Rh1 N1 2.035(3) 2
Rh1 N2 2.041(4) 2
Rh1 N2 2.041(4) .
Rh1 P1 2.3694(12) 2
Rh1 P1 2.3694(12) .
P1 C51 1.741(5) .
P1 C45 1.810(5) .
P1 C39 1.813(5) .
N1 C1 1.374(6) .
N1 C4 1.387(6) .
N2 C6 1.364(6) .
N2 C9 1.388(6) .
C1 C10 1.392(7) 2
C1 C2 1.448(6) .
C2 C3 1.333(7) .
C2 H2A 0.9400 .
C3 C4 1.451(7) .
C3 H3A 0.9400 .
C4 C5 1.389(7) .
C5 C6 1.405(7) .
C5 C11 1.500(6) .
C6 C7 1.439(6) .
C7 C8 1.343(7) .
C7 H7A 0.9400 .
C8 C9 1.437(6) .
C8 H8A 0.9400 .
C9 C10 1.393(7) .
C10 C1 1.392(7) 2
C10 C25 1.510(7) .
C11 C12 1.389(7) .
C11 C16 1.390(7) .
C12 C13 1.397(7) .
C12 H12A 0.9400 .
C13 C14 1.389(8) .
C13 C17 1.550(8) .
C14 C15 1.398(8) .
C14 H14A 0.9400 .
C15 C16 1.385(7) .
C15 C21 1.547(8) .
C16 H16A 0.9400 .
C17 C19 1.526(9) .
C17 C20 1.541(10) .
C17 C18 1.544(10) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 C24 1.514(10) .
C21 C23 1.529(10) .
C21 C22 1.552(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 H23C 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 H24C 0.9700 .
C25 C30 1.374(8) .
C25 C26 1.386(8) .
C26 C27 1.406(8) .
C26 H26A 0.9400 .
C27 C28 1.379(10) .
C27 C31 1.528(9) .
C28 C29 1.389(10) .
C28 H28A 0.9400 .
C29 C30 1.386(9) .
C29 C35 1.562(13) .
C30 H30A 0.9400 .
C31 C34 1.489(13) .
C31 C32 1.493(13) .
C31 C33 1.543(15) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 H34C 0.9700 .
C35 C37 1.52(2) .
C35 C36 1.52(2) .
C35 C38 1.579(13) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 H36C 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 H37C 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 H38C 0.9700 .
C39 C44 1.377(8) .
C39 C40 1.393(9) .
C40 C41 1.394(10) .
C40 H40A 0.9400 .
C41 C42 1.366(12) .
C41 H41A 0.9400 .
C42 C43 1.366(11) .
C42 H42A 0.9400 .
C43 C44 1.378(9) .
C43 H43A 0.9400 .
C44 H44A 0.9400 .
C45 C46 1.387(8) .
C45 C50 1.411(7) .
C46 C47 1.395(9) .
C46 H46A 0.9400 .
C47 C48 1.359(10) .
C47 H47A 0.9400 .
C48 C49 1.364(11) .
C48 H48A 0.9400 .
C49 C50 1.398(9) .
C49 H49A 0.9400 .
C50 H50A 0.9400 .
C51 C52 1.203(7) .
C52 C53 1.432(8) .
C53 C58 1.393(10) .
C53 C54 1.395(10) .
C54 C55 1.387(10) .
C54 H54A 0.9400 .
C55 C56 1.369(14) .
C55 H55A 0.9400 .
C56 C57 1.375(15) .
C56 H56A 0.9400 .
C57 C58 1.384(10) .
C57 H57A 0.9400 .
C58 H58A 0.9400 .
C1S C2S 1.506(10) .
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
C1S H1S3 0.9700 .
C2S C3S 1.490(10) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C3S C4S 1.559(10) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C4S C5S 1.545(10) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C5S H5S1 0.9700 .
C5S H5S2 0.9700 .
C5S H5S3 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Rh1 P1 C51 76.6(2) . .
N1 Rh1 P1 C51 -103.4(2) 2 .
N2 Rh1 P1 C51 166.9(2) 2 .
N2 Rh1 P1 C51 -13.1(2) . .
N1 Rh1 P1 C45 -41.4(2) . .
N1 Rh1 P1 C45 138.6(2) 2 .
N2 Rh1 P1 C45 48.9(2) 2 .
N2 Rh1 P1 C45 -131.1(2) . .
N1 Rh1 P1 C39 -167.9(2) . .
N1 Rh1 P1 C39 12.1(2) 2 .
N2 Rh1 P1 C39 -77.6(2) 2 .
N2 Rh1 P1 C39 102.4(2) . .
N2 Rh1 N1 C1 0.2(4) 2 .
N2 Rh1 N1 C1 -179.8(4) . .
P1 Rh1 N1 C1 -89.3(4) 2 .
P1 Rh1 N1 C1 90.7(4) . .
N2 Rh1 N1 C4 179.2(4) 2 .
N2 Rh1 N1 C4 -0.8(4) . .
P1 Rh1 N1 C4 89.7(3) 2 .
P1 Rh1 N1 C4 -90.3(3) . .
N1 Rh1 N2 C6 2.5(4) . .
N1 Rh1 N2 C6 -177.5(4) 2 .
P1 Rh1 N2 C6 -88.8(4) 2 .
P1 Rh1 N2 C6 91.2(4) . .
N1 Rh1 N2 C9 -178.3(4) . .
N1 Rh1 N2 C9 1.7(4) 2 .
P1 Rh1 N2 C9 90.4(3) 2 .
P1 Rh1 N2 C9 -89.6(3) . .
C4 N1 C1 C10 -176.7(5) . 2
Rh1 N1 C1 C10 2.4(7) . 2
C4 N1 C1 C2 0.9(5) . .
Rh1 N1 C1 C2 -179.9(3) . .
N1 C1 C2 C3 0.1(6) . .
C10 C1 C2 C3 177.8(5) 2 .
C1 C2 C3 C4 -1.1(6) . .
C1 N1 C4 C5 178.4(5) . .
Rh1 N1 C4 C5 -0.8(7) . .
C1 N1 C4 C3 -1.6(5) . .
Rh1 N1 C4 C3 179.3(3) . .
C2 C3 C4 N1 1.7(6) . .
C2 C3 C4 C5 -178.3(5) . .
N1 C4 C5 C6 1.2(8) . .
C3 C4 C5 C6 -178.8(5) . .
N1 C4 C5 C11 -178.9(4) . .
C3 C4 C5 C11 1.0(7) . .
C9 N2 C6 C5 177.8(4) . .
Rh1 N2 C6 C5 -2.9(7) . .
C9 N2 C6 C7 -1.6(5) . .
Rh1 N2 C6 C7 177.7(3) . .
C4 C5 C6 N2 0.8(8) . .
C11 C5 C6 N2 -179.1(4) . .
C4 C5 C6 C7 -180.0(5) . .
C11 C5 C6 C7 0.2(7) . .
N2 C6 C7 C8 1.6(5) . .
C5 C6 C7 C8 -177.8(4) . .
C6 C7 C8 C9 -0.8(5) . .
C6 N2 C9 C10 178.5(4) . .
Rh1 N2 C9 C10 -0.8(7) . .
C6 N2 C9 C8 1.1(5) . .
Rh1 N2 C9 C8 -178.2(3) . .
C7 C8 C9 N2 -0.1(5) . .
C7 C8 C9 C10 -177.6(5) . .
N2 C9 C10 C1 -2.3(8) . 2
C8 C9 C10 C1 174.7(5) . 2
N2 C9 C10 C25 177.9(4) . .
C8 C9 C10 C25 -5.1(7) . .
C4 C5 C11 C12 59.5(6) . .
C6 C5 C11 C12 -120.7(5) . .
C4 C5 C11 C16 -117.7(5) . .
C6 C5 C11 C16 62.2(7) . .
C16 C11 C12 C13 0.3(8) . .
C5 C11 C12 C13 -176.9(5) . .
C11 C12 C13 C14 -1.1(8) . .
C11 C12 C13 C17 176.4(5) . .
C12 C13 C14 C15 0.3(8) . .
C17 C13 C14 C15 -177.2(5) . .
C13 C14 C15 C16 1.4(8) . .
C13 C14 C15 C21 -178.8(5) . .
C14 C15 C16 C11 -2.3(8) . .
C21 C15 C16 C11 177.9(5) . .
C12 C11 C16 C15 1.5(8) . .
C5 C11 C16 C15 178.6(5) . .
C14 C13 C17 C19 -7.1(9) . .
C12 C13 C17 C19 175.5(7) . .
C14 C13 C17 C20 -128.3(6) . .
C12 C13 C17 C20 54.3(7) . .
C14 C13 C17 C18 115.2(7) . .
C12 C13 C17 C18 -62.2(8) . .
C16 C15 C21 C24 53.5(8) . .
C14 C15 C21 C24 -126.4(6) . .
C16 C15 C21 C23 -68.0(7) . .
C14 C15 C21 C23 112.2(7) . .
C16 C15 C21 C22 174.2(6) . .
C14 C15 C21 C22 -5.6(8) . .
C1 C10 C25 C30 -67.9(7) 2 .
C9 C10 C25 C30 111.9(6) . .
C1 C10 C25 C26 111.3(5) 2 .
C9 C10 C25 C26 -68.9(6) . .
C30 C25 C26 C27 0.0(8) . .
C10 C25 C26 C27 -179.2(5) . .
C25 C26 C27 C28 -0.3(8) . .
C25 C26 C27 C31 -179.4(6) . .
C26 C27 C28 C29 1.2(10) . .
C31 C27 C28 C29 -179.8(7) . .
C27 C28 C29 C30 -1.6(12) . .
C27 C28 C29 C35 179.8(10) . .
C26 C25 C30 C29 -0.4(9) . .
C10 C25 C30 C29 178.8(6) . .
C28 C29 C30 C25 1.2(11) . .
C35 C29 C30 C25 179.9(9) . .
C28 C27 C31 C34 63.4(13) . .
C26 C27 C31 C34 -117.6(11) . .
C28 C27 C31 C32 -171.9(8) . .
C26 C27 C31 C32 7.1(11) . .
C28 C27 C31 C33 -54.9(10) . .
C26 C27 C31 C33 124.1(9) . .
C30 C29 C35 C37 46.7(14) . .
C28 C29 C35 C37 -134.7(10) . .
C30 C29 C35 C36 -72.4(13) . .
C28 C29 C35 C36 106.1(11) . .
C30 C29 C35 C38 169.1(13) . .
C28 C29 C35 C38 -12(2) . .
C51 P1 C39 C44 -138.8(5) . .
C45 P1 C39 C44 -29.4(6) . .
Rh1 P1 C39 C44 100.4(5) . .
C51 P1 C39 C40 44.7(5) . .
C45 P1 C39 C40 154.2(5) . .
Rh1 P1 C39 C40 -76.1(5) . .
C44 C39 C40 C41 0.2(11) . .
P1 C39 C40 C41 176.9(6) . .
C39 C40 C41 C42 2.2(13) . .
C40 C41 C42 C43 -2.9(13) . .
C41 C42 C43 C44 1.2(12) . .
C40 C39 C44 C43 -1.8(9) . .
P1 C39 C44 C43 -178.3(5) . .
C42 C43 C44 C39 1.2(11) . .
C51 P1 C45 C46 167.6(4) . .
C39 P1 C45 C46 60.0(5) . .
Rh1 P1 C45 C46 -70.5(4) . .
C51 P1 C45 C50 -13.1(5) . .
C39 P1 C45 C50 -120.7(4) . .
Rh1 P1 C45 C50 108.8(4) . .
C50 C45 C46 C47 3.7(8) . .
P1 C45 C46 C47 -176.9(4) . .
C45 C46 C47 C48 -1.4(9) . .
C46 C47 C48 C49 -2.5(10) . .
C47 C48 C49 C50 3.9(10) . .
C48 C49 C50 C45 -1.5(9) . .
C46 C45 C50 C49 -2.3(8) . .
P1 C45 C50 C49 178.4(4) . .
C58 C53 C54 C55 3.1(11) . .
C52 C53 C54 C55 -176.4(7) . .
C53 C54 C55 C56 -0.9(14) . .
C54 C55 C56 C57 -1.6(15) . .
C55 C56 C57 C58 2.0(15) . .
C56 C57 C58 C53 0.2(13) . .
C54 C53 C58 C57 -2.7(11) . .
C52 C53 C58 C57 176.7(7) . .
C1S C2S C3S C4S -87(3) . .
C2S C3S C4S C5S 166(2) . .
