#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/66/7106671.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_7106671
loop_
_publ_author_name
'Takeshi Sakano'
'Kenji Higashiguchi'
'Kenji Matsuda'
_publ_section_title
;
 Comparison of Molecular Conductance between Planer and Twisted
 4-Phenylpyridine by using Two-dimensional Phase Separation of
 Tetraphenylporphyrin Templates at Liquid-HOPG Interface
;
_journal_name_full               Chem.Commun.
_journal_page_first              8427
_journal_paper_doi               10.1039/c1cc12041g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
C59 H47 Cl N5 O Rh
;
_chemical_formula_sum            'C59 H47 Cl N5 O Rh'
_chemical_formula_weight         980.38
_chemical_name_common            C0-Rh-2
_chemical_name_systematic
;
4-(2,6-dimethylphenyl)-3-methylpyridine-coordinated 
rhodium 5,10,15,20-tetraphenylporphyrin chloride
;
_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                 111.2830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7891(12)
_cell_length_b                   13.8346(10)
_cell_length_c                   20.6811(19)
_cell_measurement_temperature    193(2)
_cell_volume                     4742.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.810
_diffrn_measured_fraction_theta_max 0.810
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8803
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XPREP;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         7644
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0888P)²+3.3465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                6333
_reflns_number_total             7644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12041g.txt
_cod_data_source_block           C0-Rh-2
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum
;
C59 H47 Cl N5 O Rh
;
_cod_database_code               7106671
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
C1 C 0.3340(4) 0.3811(4) 0.1938(3) 0.0279(16) Uani 1 1 d . . .
C2 C 0.4140(5) 0.4223(5) 0.2251(4) 0.0406(17) Uani 1 1 d . . .
H2 H 0.4317 0.4628 0.2649 0.049 Uiso 1 1 calc R . .
C3 C 0.4589(4) 0.3941(5) 0.1889(4) 0.0362(17) Uani 1 1 d . . .
H3 H 0.5142 0.4095 0.1994 0.043 Uiso 1 1 calc R . .
C4 C 0.4096(4) 0.3365(5) 0.1311(3) 0.0322(16) Uani 1 1 d . . .
C5 C 0.4336(4) 0.2967(5) 0.0807(3) 0.0275(15) Uani 1 1 d . . .
C6 C 0.3851(7) 0.2412(4) 0.0262(6) 0.026(2) Uani 1 1 d . . .
C7 C 0.4096(4) 0.2002(6) -0.0270(4) 0.0380(18) Uani 1 1 d . . .
H7 H 0.4605 0.2086 -0.0314 0.046 Uiso 1 1 calc R . .
C8 C 0.3466(4) 0.1473(5) -0.0700(4) 0.0338(16) Uani 1 1 d . . .
H8 H 0.3460 0.1104 -0.1088 0.041 Uiso 1 1 calc R . .
C9 C 0.2810(4) 0.1580(4) -0.0454(3) 0.0291(15) Uani 1 1 d . . .
C10 C 0.2054(4) 0.1144(5) -0.0741(3) 0.0291(15) Uani 1 1 d . . .
C11 C 0.1421(4) 0.1240(5) -0.0497(4) 0.0332(17) Uani 1 1 d . . .
C12 C 0.0618(4) 0.0869(6) -0.0866(4) 0.0431(19) Uani 1 1 d . . .
H12 H 0.0441 0.0514 -0.1288 0.052 Uiso 1 1 calc R . .
C13 C 0.0171(5) 0.1130(6) -0.0487(4) 0.0434(19) Uani 1 1 d . . .
H13 H -0.0383 0.0990 -0.0591 0.052 Uiso 1 1 calc R . .
C14 C 0.0697(4) 0.1662(5) 0.0103(3) 0.0311(16) Uani 1 1 d . . .
C15 C 0.0462(4) 0.2061(5) 0.0614(3) 0.0318(16) Uani 1 1 d . . .
C16 C 0.0954(7) 0.2616(5) 0.1185(6) 0.030(3) Uani 1 1 d . . .
C17 C 0.0690(4) 0.3049(5) 0.1696(3) 0.0297(15) Uani 1 1 d . . .
H17 H 0.0172 0.2985 0.1727 0.036 Uiso 1 1 calc R . .
C18 C 0.1303(4) 0.3553(5) 0.2116(4) 0.0351(17) Uani 1 1 d . . .
H18 H 0.1304 0.3916 0.2506 0.042 Uiso 1 1 calc R . .
C19 C 0.1972(4) 0.3458(5) 0.1884(3) 0.0282(15) Uani 1 1 d . . .
C20 C 0.2716(4) 0.3912(5) 0.2178(3) 0.0304(15) Uani 1 1 d . . .
C21 C 0.5167(4) 0.3140(5) 0.0856(4) 0.0324(15) Uani 1 1 d . . .
C22 C 0.5373(4) 0.3870(6) 0.0490(4) 0.0422(19) Uani 1 1 d . . .
H22 H 0.4959 0.4289 0.0211 0.051 Uiso 1 1 calc R . .
C23 C 0.6157(4) 0.4018(7) 0.0513(4) 0.050(2) Uani 1 1 d . . .
H23 H 0.6273 0.4539 0.0265 0.059 Uiso 1 1 calc R . .
C24 C 0.6750(5) 0.3415(6) 0.0890(4) 0.049(2) Uani 1 1 d . . .
H24 H 0.7279 0.3502 0.0889 0.059 Uiso 1 1 calc R . .
C25 C 0.6604(8) 0.2674(8) 0.1277(8) 0.062(4) Uani 1 1 d . . .
H25 H 0.7029 0.2268 0.1555 0.075 Uiso 1 1 calc R . .
C26 C 0.5797(9) 0.2536(5) 0.1245(9) 0.052(4) Uani 1 1 d . . .
H26 H 0.5684 0.2017 0.1497 0.063 Uiso 1 1 calc R . .
C27 C 0.1908(4) 0.0510(5) -0.1383(3) 0.0321(16) Uani 1 1 d . . .
C28 C 0.1885(4) 0.0854(6) -0.2001(3) 0.0372(17) Uani 1 1 d . . .
H28 H 0.1979 0.1522 -0.2047 0.045 Uiso 1 1 calc R . .
C29 C 0.1725(4) 0.0235(6) -0.2584(4) 0.050(2) Uani 1 1 d . . .
H29 H 0.1711 0.0485 -0.3016 0.060 Uiso 1 1 calc R . .
C30 C 0.1590(5) -0.0718(6) -0.2517(4) 0.050(2) Uani 1 1 d . . .
H30 H 0.1483 -0.1137 -0.2904 0.060 Uiso 1 1 calc R . .
C31 C 0.1607(5) -0.1075(6) -0.1913(5) 0.061(2) Uani 1 1 d . . .
H31 H 0.1511 -0.1745 -0.1878 0.074 Uiso 1 1 calc R . .
C32 C 0.1763(5) -0.0486(6) -0.1330(4) 0.052(2) Uani 1 1 d . . .
H32 H 0.1772 -0.0752 -0.0904 0.062 Uiso 1 1 calc R . .
C33 C -0.0431(4) 0.1936(5) 0.0558(4) 0.0331(16) Uani 1 1 d . . .
C34 C -0.0999(8) 0.2552(5) 0.0157(8) 0.050(4) Uani 1 1 d . . .
H34 H -0.0866 0.3050 -0.0098 0.059 Uiso 1 1 calc R . .
C35 C -0.1773(9) 0.2434(6) 0.0132(9) 0.068(5) Uani 1 1 d . . .
H35 H -0.2167 0.2897 -0.0115 0.082 Uiso 1 1 calc R . .
C36 C -0.2002(5) 0.1694(7) 0.0441(5) 0.058(2) Uani 1 1 d . . .
H36 H -0.2553 0.1614 0.0384 0.069 Uiso 1 1 calc R . .
C37 C -0.1428(5) 0.1056(7) 0.0840(4) 0.051(2) Uani 1 1 d . . .
H37 H -0.1575 0.0540 0.1073 0.062 Uiso 1 1 calc R . .
C38 C -0.0613(4) 0.1175(6) 0.0899(4) 0.046(2) Uani 1 1 d . . .
H38 H -0.0206 0.0740 0.1167 0.055 Uiso 1 1 calc R . .
C39 C 0.2844(4) 0.4571(5) 0.2775(4) 0.0336(16) Uani 1 1 d . . .
C40 C 0.2841(6) 0.5537(5) 0.2706(4) 0.061(2) Uani 1 1 d . . .
H40 H 0.2768 0.5810 0.2266 0.073 Uiso 1 1 calc R . .
C41 C 0.2943(8) 0.6147(6) 0.3268(6) 0.090(4) Uani 1 1 d . . .
H41 H 0.2926 0.6828 0.3203 0.108 Uiso 1 1 calc R . .
C42 C 0.3066(6) 0.5778(8) 0.3908(5) 0.075(3) Uani 1 1 d . . .
H42 H 0.3156 0.6194 0.4294 0.090 Uiso 1 1 calc R . .
C43 C 0.3060(5) 0.4778(7) 0.3988(4) 0.053(2) Uani 1 1 d . . .
H43 H 0.3124 0.4511 0.4428 0.064 Uiso 1 1 calc R . .
C44 C 0.2960(5) 0.4165(6) 0.3427(4) 0.048(2) Uani 1 1 d . . .
H44 H 0.2971 0.3483 0.3485 0.058 Uiso 1 1 calc R . .
C45 C 0.3309(3) 0.0590(4) 0.1156(3) 0.0379(13) Uani 1 1 d . . .
H45 H 0.3209 0.0535 0.0674 0.046 Uiso 1 1 calc R . .
C46 C 0.3846(4) -0.0035(4) 0.1607(3) 0.0389(13) Uani 1 1 d . . .
H46 H 0.4075 -0.0545 0.1431 0.047 Uiso 1 1 calc R . .
C47 C 0.4060(3) 0.0070(4) 0.2324(3) 0.0360(12) Uani 1 1 d . . .
C48 C 0.3680(3) 0.0809(4) 0.2558(3) 0.0369(13) Uani 1 1 d . . .
C49 C 0.3164(3) 0.1418(4) 0.2068(3) 0.0328(12) Uani 1 1 d . . .
H49 H 0.2966 0.1972 0.2226 0.039 Uiso 1 1 calc R . .
C50 C 0.4673(3) -0.0567(4) 0.2828(3) 0.0410(14) Uani 1 1 d . . .
C51 C 0.4492(4) -0.1548(5) 0.2885(3) 0.0463(15) Uani 1 1 d . . .
C52 C 0.5058(5) -0.2102(6) 0.3396(4) 0.061(2) Uani 1 1 d . . .
H52 H 0.4939 -0.2764 0.3433 0.073 Uiso 1 1 calc R . .
C53 C 0.5773(5) -0.1749(6) 0.3846(4) 0.057(2) Uani 1 1 d . . .
H53 H 0.6135 -0.2142 0.4199 0.069 Uiso 1 1 calc R . .
C54 C 0.5952(4) -0.0772(6) 0.3763(3) 0.0580(19) Uani 1 1 d . . .
H54 H 0.6453 -0.0514 0.4061 0.070 Uiso 1 1 calc R . .
C55 C 0.5422(4) -0.0172(5) 0.3263(3) 0.0469(16) Uani 1 1 d . . .
C56 C 0.3807(5) 0.0986(6) 0.3303(4) 0.059(2) Uani 1 1 d . . .
H56A H 0.4167 0.0489 0.3591 0.089 Uiso 1 1 calc R . .
H56B H 0.3288 0.0961 0.3366 0.089 Uiso 1 1 calc R . .
H56C H 0.4052 0.1625 0.3441 0.089 Uiso 1 1 calc R . .
C57 C 0.3709(5) -0.1968(6) 0.2425(5) 0.064(2) Uani 1 1 d . . .
H57A H 0.3681 -0.2648 0.2547 0.096 Uiso 1 1 calc R . .
H57B H 0.3669 -0.1922 0.1940 0.096 Uiso 1 1 calc R . .
H57C H 0.3264 -0.1609 0.2485 0.096 Uiso 1 1 calc R . .
C58 C 0.5674(5) 0.0833(5) 0.3154(4) 0.064(2) Uani 1 1 d . . .
H58A H 0.5857 0.1183 0.3596 0.096 Uiso 1 1 calc R . .
H58B H 0.5215 0.1173 0.2818 0.096 Uiso 1 1 calc R . .
H58C H 0.6115 0.0798 0.2977 0.096 Uiso 1 1 calc R . .
Rh1 Rh 0.24040(7) 0.25017(3) 0.07241(6) 0.02388(11) Uani 1 1 d . . .
N1 N 0.3335(3) 0.3293(4) 0.1362(3) 0.0296(13) Uani 1 1 d . . .
N2 N 0.3054(3) 0.2148(4) 0.0127(3) 0.0268(12) Uani 1 1 d . . .
N3 N 0.1449(3) 0.1718(4) 0.0079(3) 0.0278(13) Uani 1 1 d . . .
N4 N 0.1739(3) 0.2851(5) 0.1310(3) 0.0274(12) Uani 1 1 d . . .
Cl1 Cl 0.19182(12) 0.38521(14) 0.00463(10) 0.0489(5) Uani 1 1 d . . .
N5 N 0.2922(3) 0.1274(3) 0.1370(2) 0.0194(11) Uani 1 1 d . . .
C59 C 0.087(3) 0.5332(12) 0.0642(15) 0.40(3) Uani 1 1 d . . .
H59A H 0.1407 0.5034 0.0816 0.595 Uiso 1 1 calc R . .
H59B H 0.0697 0.5466 0.1032 0.595 Uiso 1 1 calc R . .
H59C H 0.0893 0.5938 0.0404 0.595 Uiso 1 1 calc R . .
O1 O 0.0261(6) 0.4633(13) 0.0126(10) 0.306(12) Uani 1 1 d . . .
H1 H 0.0479 0.4371 -0.0129 0.460 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
C20 C1 N1 127.3(6) . . ?
C20 C1 C2 126.1(6) . . ?
N1 C1 C2 106.5(6) . . ?
C3 C2 C1 109.0(6) . . ?
C2 C3 C4 108.5(6) . . ?
C5 C4 N1 127.1(6) . . ?
C5 C4 C3 125.9(6) . . ?
N1 C4 C3 107.1(6) . . ?
C6 C5 C4 124.6(7) . . ?
C6 C5 C21 117.7(7) . . ?
C4 C5 C21 117.7(6) . . ?
C5 C6 N2 126.9(9) . . ?
C5 C6 C7 124.9(10) . . ?
N2 C6 C7 108.2(8) . . ?
C8 C7 C6 107.8(8) . . ?
C7 C8 C9 107.2(6) . . ?
N2 C9 C10 124.9(6) . . ?
N2 C9 C8 109.2(6) . . ?
C10 C9 C8 125.8(6) . . ?
C9 C10 C11 125.8(6) . . ?
C9 C10 C27 116.8(6) . . ?
C11 C10 C27 117.5(6) . . ?
N3 C11 C10 126.1(6) . . ?
N3 C11 C12 110.7(6) . . ?
C10 C11 C12 123.2(7) . . ?
C13 C12 C11 106.0(6) . . ?
C12 C13 C14 106.8(7) . . ?
N3 C14 C15 125.4(6) . . ?
N3 C14 C13 110.0(6) . . ?
C15 C14 C13 124.6(6) . . ?
C14 C15 C16 125.9(8) . . ?
C14 C15 C33 118.7(6) . . ?
C16 C15 C33 115.3(7) . . ?
N4 C16 C15 124.7(10) . . ?
N4 C16 C17 110.3(8) . . ?
C15 C16 C17 124.9(10) . . ?
C18 C17 C16 106.9(7) . . ?
C17 C18 C19 108.6(6) . . ?
N4 C19 C20 126.1(6) . . ?
N4 C19 C18 108.2(6) . . ?
C20 C19 C18 125.7(6) . . ?
C1 C20 C19 124.1(6) . . ?
C1 C20 C39 117.4(6) . . ?
C19 C20 C39 118.4(7) . . ?
C22 C21 C26 115.8(9) . . ?
C22 C21 C5 122.7(6) . . ?
C26 C21 C5 121.3(8) . . ?
C21 C22 C23 123.1(8) . . ?
C24 C23 C22 119.5(8) . . ?
C23 C24 C25 121.4(9) . . ?
C24 C25 C26 118.1(11) . . ?
C21 C26 C25 122.0(11) . . ?
C28 C27 C32 118.2(6) . . ?
C28 C27 C10 123.8(6) . . ?
C32 C27 C10 117.9(6) . . ?
C27 C28 C29 121.2(7) . . ?
C30 C29 C28 119.2(8) . . ?
C31 C30 C29 120.8(7) . . ?
C30 C31 C32 121.5(8) . . ?
C31 C32 C27 119.1(8) . . ?
C34 C33 C38 122.4(9) . . ?
C34 C33 C15 119.4(8) . . ?
C38 C33 C15 118.2(6) . . ?
C33 C34 C35 117.8(12) . . ?
C36 C35 C34 123.1(11) . . ?
C35 C36 C37 119.0(9) . . ?
C36 C37 C38 119.4(8) . . ?
C33 C38 C37 118.0(7) . . ?
C40 C39 C44 119.5(7) . . ?
C40 C39 C20 122.0(7) . . ?
C44 C39 C20 118.5(6) . . ?
C39 C40 C41 121.3(8) . . ?
C42 C41 C40 120.6(8) . . ?
C41 C42 C43 118.9(8) . . ?
C42 C43 C44 120.6(8) . . ?
C43 C44 C39 119.0(8) . . ?
N5 C45 C46 122.4(5) . . ?
C45 C46 C47 120.6(5) . . ?
C46 C47 C48 117.6(5) . . ?
C46 C47 C50 121.8(5) . . ?
C48 C47 C50 120.6(5) . . ?
C49 C48 C47 117.7(5) . . ?
C49 C48 C56 118.0(5) . . ?
C47 C48 C56 124.3(5) . . ?
N5 C49 C48 124.0(5) . . ?
C51 C50 C55 120.5(5) . . ?
C51 C50 C47 119.7(5) . . ?
C55 C50 C47 119.7(5) . . ?
C52 C51 C50 117.9(7) . . ?
C52 C51 C57 121.4(7) . . ?
C50 C51 C57 120.7(6) . . ?
C53 C52 C51 123.9(8) . . ?
C52 C53 C54 117.0(7) . . ?
C55 C54 C53 122.6(6) . . ?
C54 C55 C50 117.9(6) . . ?
C54 C55 C58 120.3(6) . . ?
C50 C55 C58 121.6(6) . . ?
N1 Rh1 N2 90.8(2) . . ?
N1 Rh1 N4 89.9(2) . . ?
N2 Rh1 N4 179.2(3) . . ?
N1 Rh1 N3 179.1(3) . . ?
N2 Rh1 N3 89.8(2) . . ?
N4 Rh1 N3 89.4(2) . . ?
N1 Rh1 N5 87.59(19) . . ?
N2 Rh1 N5 88.7(2) . . ?
N4 Rh1 N5 91.6(2) . . ?
N3 Rh1 N5 93.1(2) . . ?
N1 Rh1 Cl1 89.72(16) . . ?
N2 Rh1 Cl1 89.78(18) . . ?
N4 Rh1 Cl1 89.94(17) . . ?
N3 Rh1 Cl1 89.63(16) . . ?
N5 Rh1 Cl1 176.88(19) . . ?
C1 N1 C4 108.8(5) . . ?
C1 N1 Rh1 126.0(5) . . ?
C4 N1 Rh1 125.2(4) . . ?
C9 N2 C6 107.6(7) . . ?
C9 N2 Rh1 127.0(5) . . ?
C6 N2 Rh1 125.3(6) . . ?
C11 N3 C14 106.4(5) . . ?
C11 N3 Rh1 126.4(5) . . ?
C14 N3 Rh1 126.9(4) . . ?
C16 N4 C19 105.9(7) . . ?
C16 N4 Rh1 127.3(6) . . ?
C19 N4 Rh1 126.5(5) . . ?
C45 N5 C49 116.9(5) . . ?
C45 N5 Rh1 120.6(4) . . ?
C49 N5 Rh1 116.2(3) . . ?
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
C1 C20 1.378(10) . ?
C1 N1 1.389(8) . ?
C1 C2 1.449(10) . ?
C2 C3 1.336(10) . ?
C3 C4 1.439(9) . ?
C4 C5 1.378(9) . ?
C4 N1 1.397(9) . ?
C5 C6 1.378(12) . ?
C5 C21 1.464(9) . ?
C6 N2 1.391(13) . ?
C6 C7 1.438(13) . ?
C7 C8 1.363(10) . ?
C8 C9 1.439(10) . ?
C9 N2 1.368(8) . ?
C9 C10 1.395(9) . ?
C10 C11 1.397(10) . ?
C10 C27 1.533(9) . ?
C11 N3 1.347(8) . ?
C11 C12 1.446(9) . ?
C12 C13 1.352(10) . ?
C13 C14 1.442(9) . ?
C14 N3 1.360(8) . ?
C14 C15 1.384(10) . ?
C15 C16 1.413(12) . ?
C15 C33 1.560(10) . ?
C16 N4 1.363(13) . ?
C16 C17 1.436(14) . ?
C17 C18 1.320(10) . ?
C18 C19 1.441(10) . ?
C19 N4 1.389(8) . ?
C19 C20 1.390(9) . ?
C20 C39 1.484(9) . ?
C21 C22 1.388(10) . ?
C21 C26 1.395(15) . ?
C22 C23 1.394(10) . ?
C23 C24 1.348(11) . ?
C24 C25 1.382(16) . ?
C25 C26 1.43(2) . ?
C27 C28 1.351(9) . ?
C27 C32 1.414(10) . ?
C28 C29 1.422(10) . ?
C29 C30 1.356(11) . ?
C30 C31 1.333(13) . ?
C31 C32 1.397(11) . ?
C33 C34 1.352(14) . ?
C33 C38 1.370(10) . ?
C34 C35 1.37(2) . ?
C35 C36 1.346(14) . ?
C36 C37 1.376(12) . ?
C37 C38 1.419(11) . ?
C39 C40 1.344(10) . ?
C39 C44 1.406(10) . ?
C40 C41 1.393(12) . ?
C41 C42 1.360(14) . ?
C42 C43 1.394(13) . ?
C43 C44 1.395(11) . ?
C45 N5 1.336(7) . ?
C45 C46 1.373(7) . ?
C46 C47 1.398(8) . ?
C47 C48 1.405(8) . ?
C47 C50 1.493(8) . ?
C48 C49 1.381(7) . ?
C48 C56 1.493(9) . ?
C49 N5 1.362(7) . ?
C50 C51 1.410(9) . ?
C50 C55 1.419(8) . ?
C51 C52 1.394(9) . ?
C51 C57 1.490(11) . ?
C52 C53 1.365(12) . ?
C53 C54 1.412(11) . ?
C54 C55 1.392(9) . ?
C55 C58 1.503(10) . ?
Rh1 N1 2.024(5) . ?
Rh1 N2 2.033(6) . ?
Rh1 N4 2.035(6) . ?
Rh1 N3 2.048(5) . ?
Rh1 N5 2.151(4) . ?
Rh1 Cl1 2.307(2) . ?
C59 O1 1.55(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
C20 C1 C2 C3 177.7(6) . . . . ?
N1 C1 C2 C3 -1.6(8) . . . . ?
C1 C2 C3 C4 2.1(8) . . . . ?
C2 C3 C4 C5 178.0(7) . . . . ?
C2 C3 C4 N1 -1.8(8) . . . . ?
N1 C4 C5 C6 -0.6(11) . . . . ?
C3 C4 C5 C6 179.5(7) . . . . ?
N1 C4 C5 C21 179.7(6) . . . . ?
C3 C4 C5 C21 -0.1(10) . . . . ?
C4 C5 C6 N2 -0.8(12) . . . . ?
C21 C5 C6 N2 178.9(7) . . . . ?
C4 C5 C6 C7 179.3(7) . . . . ?
C21 C5 C6 C7 -1.1(11) . . . . ?
C5 C6 C7 C8 177.7(7) . . . . ?
N2 C6 C7 C8 -2.3(9) . . . . ?
C6 C7 C8 C9 2.2(8) . . . . ?
C7 C8 C9 N2 -1.5(8) . . . . ?
C7 C8 C9 C10 -178.9(7) . . . . ?
N2 C9 C10 C11 2.2(11) . . . . ?
C8 C9 C10 C11 179.3(6) . . . . ?
N2 C9 C10 C27 -178.3(6) . . . . ?
C8 C9 C10 C27 -1.2(10) . . . . ?
C9 C10 C11 N3 -4.5(11) . . . . ?
C27 C10 C11 N3 176.1(6) . . . . ?
C9 C10 C11 C12 172.0(7) . . . . ?
C27 C10 C11 C12 -7.5(10) . . . . ?
N3 C11 C12 C13 -0.8(9) . . . . ?
C10 C11 C12 C13 -177.7(7) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C12 C13 C14 N3 0.0(9) . . . . ?
C12 C13 C14 C15 179.4(7) . . . . ?
N3 C14 C15 C16 1.9(12) . . . . ?
C13 C14 C15 C16 -177.5(7) . . . . ?
N3 C14 C15 C33 179.4(6) . . . . ?
C13 C14 C15 C33 0.1(10) . . . . ?
C14 C15 C16 N4 0.9(13) . . . . ?
C33 C15 C16 N4 -176.7(7) . . . . ?
C14 C15 C16 C17 177.9(7) . . . . ?
C33 C15 C16 C17 0.3(11) . . . . ?
N4 C16 C17 C18 1.1(9) . . . . ?
C15 C16 C17 C18 -176.2(8) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C17 C18 C19 N4 -1.4(8) . . . . ?
C17 C18 C19 C20 177.6(6) . . . . ?
N1 C1 C20 C19 3.0(11) . . . . ?
C2 C1 C20 C19 -176.2(6) . . . . ?
N1 C1 C20 C39 -175.1(6) . . . . ?
C2 C1 C20 C39 5.8(10) . . . . ?
N4 C19 C20 C1 -0.6(11) . . . . ?
C18 C19 C20 C1 -179.4(6) . . . . ?
N4 C19 C20 C39 177.4(6) . . . . ?
C18 C19 C20 C39 -1.4(10) . . . . ?
C6 C5 C21 C22 83.7(9) . . . . ?
C4 C5 C21 C22 -96.6(9) . . . . ?
C6 C5 C21 C26 -92.2(11) . . . . ?
C4 C5 C21 C26 87.5(11) . . . . ?
C26 C21 C22 C23 -1.4(13) . . . . ?
C5 C21 C22 C23 -177.5(7) . . . . ?
C21 C22 C23 C24 1.9(13) . . . . ?
C22 C23 C24 C25 -2.5(15) . . . . ?
C23 C24 C25 C26 2.5(18) . . . . ?
C22 C21 C26 C25 1.4(18) . . . . ?
C5 C21 C26 C25 177.6(11) . . . . ?
C24 C25 C26 C21 -2(2) . . . . ?
C9 C10 C27 C28 -65.5(9) . . . . ?
C11 C10 C27 C28 114.0(8) . . . . ?
C9 C10 C27 C32 116.6(7) . . . . ?
C11 C10 C27 C32 -63.9(9) . . . . ?
C32 C27 C28 C29 -0.3(11) . . . . ?
C10 C27 C28 C29 -178.2(6) . . . . ?
C27 C28 C29 C30 0.1(11) . . . . ?
C28 C29 C30 C31 0.1(12) . . . . ?
C29 C30 C31 C32 -0.1(14) . . . . ?
C30 C31 C32 C27 -0.1(13) . . . . ?
C28 C27 C32 C31 0.3(11) . . . . ?
C10 C27 C32 C31 178.3(7) . . . . ?
C14 C15 C33 C34 -83.5(10) . . . . ?
C16 C15 C33 C34 94.3(10) . . . . ?
C14 C15 C33 C38 93.9(8) . . . . ?
C16 C15 C33 C38 -88.3(9) . . . . ?
C38 C33 C34 C35 4.1(19) . . . . ?
C15 C33 C34 C35 -178.6(11) . . . . ?
C33 C34 C35 C36 -5(2) . . . . ?
C34 C35 C36 C37 4(2) . . . . ?
C35 C36 C37 C38 -1.9(15) . . . . ?
C34 C33 C38 C37 -1.9(13) . . . . ?
C15 C33 C38 C37 -179.2(6) . . . . ?
C36 C37 C38 C33 0.7(12) . . . . ?
C1 C20 C39 C40 73.9(10) . . . . ?
C19 C20 C39 C40 -104.3(9) . . . . ?
C1 C20 C39 C44 -107.0(8) . . . . ?
C19 C20 C39 C44 74.8(9) . . . . ?
C44 C39 C40 C41 -0.6(15) . . . . ?
C20 C39 C40 C41 178.4(9) . . . . ?
C39 C40 C41 C42 1.4(18) . . . . ?
C40 C41 C42 C43 -2.3(17) . . . . ?
C41 C42 C43 C44 2.5(14) . . . . ?
C42 C43 C44 C39 -1.7(13) . . . . ?
C40 C39 C44 C43 0.8(12) . . . . ?
C20 C39 C44 C43 -178.3(7) . . . . ?
N5 C45 C46 C47 -5.2(9) . . . . ?
C45 C46 C47 C48 2.6(9) . . . . ?
C45 C46 C47 C50 -176.9(6) . . . . ?
C46 C47 C48 C49 -4.3(8) . . . . ?
C50 C47 C48 C49 175.2(5) . . . . ?
C46 C47 C48 C56 176.7(6) . . . . ?
C50 C47 C48 C56 -3.8(10) . . . . ?
C47 C48 C49 N5 8.8(9) . . . . ?
C56 C48 C49 N5 -172.1(6) . . . . ?
C46 C47 C50 C51 -69.7(8) . . . . ?
C48 C47 C50 C51 110.8(7) . . . . ?
C46 C47 C50 C55 112.4(7) . . . . ?
C48 C47 C50 C55 -67.0(9) . . . . ?
C55 C50 C51 C52 2.3(10) . . . . ?
C47 C50 C51 C52 -175.6(6) . . . . ?
C55 C50 C51 C57 -179.4(7) . . . . ?
C47 C50 C51 C57 2.8(10) . . . . ?
C50 C51 C52 C53 0.4(12) . . . . ?
C57 C51 C52 C53 -177.9(9) . . . . ?
C51 C52 C53 C54 -2.4(13) . . . . ?
C52 C53 C54 C55 1.8(11) . . . . ?
C53 C54 C55 C50 0.7(11) . . . . ?
C53 C54 C55 C58 -174.3(7) . . . . ?
C51 C50 C55 C54 -2.8(10) . . . . ?
C47 C50 C55 C54 175.1(6) . . . . ?
C51 C50 C55 C58 172.2(7) . . . . ?
C47 C50 C55 C58 -10.0(10) . . . . ?
C20 C1 N1 C4 -178.9(6) . . . . ?
C2 C1 N1 C4 0.4(7) . . . . ?
C20 C1 N1 Rh1 -1.9(9) . . . . ?
C2 C1 N1 Rh1 177.4(4) . . . . ?
C5 C4 N1 C1 -179.0(6) . . . . ?
C3 C4 N1 C1 0.8(7) . . . . ?
C5 C4 N1 Rh1 4.0(10) . . . . ?
C3 C4 N1 Rh1 -176.2(4) . . . . ?
N2 Rh1 N1 C1 179.1(5) . . . . ?
N4 Rh1 N1 C1 -0.6(5) . . . . ?
N3 Rh1 N1 C1 45(19) . . . . ?
N5 Rh1 N1 C1 -92.2(5) . . . . ?
Cl1 Rh1 N1 C1 89.4(5) . . . . ?
N2 Rh1 N1 C4 -4.4(5) . . . . ?
N4 Rh1 N1 C4 175.9(5) . . . . ?
N3 Rh1 N1 C4 -138(18) . . . . ?
N5 Rh1 N1 C4 84.3(5) . . . . ?
Cl1 Rh1 N1 C4 -94.1(5) . . . . ?
C10 C9 N2 C6 177.5(7) . . . . ?
C8 C9 N2 C6 0.1(8) . . . . ?
C10 C9 N2 Rh1 0.3(9) . . . . ?
C8 C9 N2 Rh1 -177.2(5) . . . . ?
C5 C6 N2 C9 -178.6(7) . . . . ?
C7 C6 N2 C9 1.3(8) . . . . ?
C5 C6 N2 Rh1 -1.3(11) . . . . ?
C7 C6 N2 Rh1 178.6(5) . . . . ?
N1 Rh1 N2 C9 180.0(5) . . . . ?
N4 Rh1 N2 C9 -20(23) . . . . ?
N3 Rh1 N2 C9 -0.7(5) . . . . ?
N5 Rh1 N2 C9 92.4(5) . . . . ?
Cl1 Rh1 N2 C9 -90.3(5) . . . . ?
N1 Rh1 N2 C6 3.2(6) . . . . ?
N4 Rh1 N2 C6 163(23) . . . . ?
N3 Rh1 N2 C6 -177.4(6) . . . . ?
N5 Rh1 N2 C6 -84.4(6) . . . . ?
Cl1 Rh1 N2 C6 92.9(6) . . . . ?
C10 C11 N3 C14 177.6(7) . . . . ?
C12 C11 N3 C14 0.8(8) . . . . ?
C10 C11 N3 Rh1 3.8(10) . . . . ?
C12 C11 N3 Rh1 -173.0(5) . . . . ?
C15 C14 N3 C11 -179.9(6) . . . . ?
C13 C14 N3 C11 -0.5(7) . . . . ?
C15 C14 N3 Rh1 -6.2(9) . . . . ?
C13 C14 N3 Rh1 173.2(5) . . . . ?
N1 Rh1 N3 C11 132(18) . . . . ?
N2 Rh1 N3 C11 -1.3(6) . . . . ?
N4 Rh1 N3 C11 178.5(6) . . . . ?
N5 Rh1 N3 C11 -89.9(6) . . . . ?
Cl1 Rh1 N3 C11 88.5(5) . . . . ?
N1 Rh1 N3 C14 -40(19) . . . . ?
N2 Rh1 N3 C14 -173.8(5) . . . . ?
N4 Rh1 N3 C14 5.9(5) . . . . ?
N5 Rh1 N3 C14 97.6(5) . . . . ?
Cl1 Rh1 N3 C14 -84.0(5) . . . . ?
C15 C16 N4 C19 175.4(7) . . . . ?
C17 C16 N4 C19 -2.0(8) . . . . ?
C15 C16 N4 Rh1 1.0(12) . . . . ?
C17 C16 N4 Rh1 -176.3(5) . . . . ?
C20 C19 N4 C16 -176.9(7) . . . . ?
C18 C19 N4 C16 2.0(8) . . . . ?
C20 C19 N4 Rh1 -2.5(10) . . . . ?
C18 C19 N4 Rh1 176.5(4) . . . . ?
N1 Rh1 N4 C16 175.9(7) . . . . ?
N2 Rh1 N4 C16 16(23) . . . . ?
N3 Rh1 N4 C16 -3.5(7) . . . . ?
N5 Rh1 N4 C16 -96.6(7) . . . . ?
Cl1 Rh1 N4 C16 86.1(6) . . . . ?
N1 Rh1 N4 C19 2.6(5) . . . . ?
N2 Rh1 N4 C19 -157(23) . . . . ?
N3 Rh1 N4 C19 -176.8(5) . . . . ?
N5 Rh1 N4 C19 90.2(5) . . . . ?
Cl1 Rh1 N4 C19 -87.1(5) . . . . ?
C46 C45 N5 C49 9.0(9) . . . . ?
C46 C45 N5 Rh1 160.0(5) . . . . ?
C48 C49 N5 C45 -11.0(9) . . . . ?
C48 C49 N5 Rh1 -163.3(5) . . . . ?
N1 Rh1 N5 C45 -105.0(5) . . . . ?
N2 Rh1 N5 C45 -14.1(5) . . . . ?
N4 Rh1 N5 C45 165.2(5) . . . . ?
N3 Rh1 N5 C45 75.7(5) . . . . ?
Cl1 Rh1 N5 C45 -75(3) . . . . ?
N1 Rh1 N5 C49 46.2(5) . . . . ?
N2 Rh1 N5 C49 137.1(5) . . . . ?
N4 Rh1 N5 C49 -43.6(5) . . . . ?
N3 Rh1 N5 C49 -133.1(5) . . . . ?
Cl1 Rh1 N5 C49 77(3) . . . . ?
