# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
T.Sakano
;Department of Synthetic Chemistry and Biological Chemistry,
Graduate School of Engineering,
Kyoto University, Katsura,
Nishikyo-ku, Kyoto 615-8510, Japan
;
K.Higashiguchi
;Department of Synthetic Chemistry and Biological Chemistry,
Graduate School of Engineering,
Kyoto University, Katsura,
Nishikyo-ku, Kyoto 615-8510, Japan
;
K.Matsuda
;Department of Synthetic Chemistry and Biological Chemistry,
Graduate School of Engineering,
Kyoto University, Katsura,
Nishikyo-ku, Kyoto 615-8510, Japan
;
_publ_contact_author             
;
Prof. Kenji Matsuda
Department of Synthetic Chemistry and Biological Chemistry,
Graduate School of Engineering,
Kyoto University, Katsura,
Nishikyo-ku, Kyoto 615-8510, Japan
;
_publ_contact_author_email       kmatsuda@sbchem.kyoto-u.ac.jp
_publ_contact_author_fax         81(75)3832741
_publ_contact_author_phone       81(75)3832738
_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
;
_publ_contact_author_name        'Prof. Kenji Matsuda'

data_C0-Rh-1
_database_code_depnum_ccdc_archive 'CCDC 814313'
#TrackingRef 'web_deposit_cif_file_0_TakeshiSakano_1298445462.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
4-Phenylpyridine-coordinated rhodium 5,10,15,20-tetraphenylporphyrin chloride
;
_publ_section_abstract           ...
_chemical_name_common            C0-Rh-1
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C61 H49 Cl N5 O2 Rh
;
_chemical_formula_sum            
;
C61 H49 Cl N5 O2 Rh
;
_chemical_formula_weight         1022.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   17.5590(8)
_cell_length_b                   15.5831(7)
_cell_length_c                   18.4654(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2470(10)
_cell_angle_gamma                90.00
_cell_volume                     4874.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7745
_exptl_absorpt_correction_T_max  0.9558
_exptl_absorpt_process_details   XPREP;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            13602
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.15
_reflns_number_total             9517
_reflns_number_gt                6990
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_number_reflns         9517
_refine_ls_number_parameters     631
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.012

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 1.1527(6) 0.8808(6) 0.3575(5) 0.048(2) Uani 1 1 d . . .
C2 C 1.2174(6) 0.8784(7) 0.3269(5) 0.048(2) Uani 1 1 d . . .
H2 H 1.2714 0.8853 0.3533 0.058 Uiso 1 1 calc R . .
C3 C 1.1872(5) 0.8638(6) 0.2497(6) 0.047(2) Uani 1 1 d . . .
H3 H 1.2166 0.8575 0.2135 0.057 Uiso 1 1 calc R . .
C4 C 1.0975(6) 0.8601(6) 0.2356(6) 0.047(2) Uani 1 1 d . . .
C5 C 1.0464(4) 0.8562(5) 0.1667(4) 0.040(2) Uani 1 1 d . . .
C6 C 0.9609(5) 0.8684(5) 0.1581(5) 0.0382(19) Uani 1 1 d . . .
C7 C 0.9110(6) 0.8682(6) 0.0851(5) 0.053(2) Uani 1 1 d . . .
H7 H 0.9246 0.8605 0.0390 0.063 Uiso 1 1 calc R . .
C8 C 0.8370(7) 0.8819(6) 0.0962(6) 0.055(3) Uani 1 1 d . . .
H8 H 0.7893 0.8878 0.0577 0.067 Uiso 1 1 calc R . .
C9 C 0.8440(5) 0.8859(5) 0.1756(4) 0.040(2) Uani 1 1 d . . .
C10 C 0.7843(5) 0.8887(6) 0.2110(6) 0.047(2) Uani 1 1 d . . .
C11 C 0.7925(4) 0.8844(5) 0.2847(5) 0.038(2) Uani 1 1 d . . .
C12 C 0.7305(5) 0.8767(7) 0.3261(5) 0.049(2) Uani 1 1 d . . .
H12 H 0.6750 0.8793 0.3048 0.059 Uiso 1 1 calc R . .
C13 C 0.7664(6) 0.8657(6) 0.3966(5) 0.051(3) Uani 1 1 d . . .
H13 H 0.7408 0.8590 0.4357 0.061 Uiso 1 1 calc R . .
C14 C 0.8447(5) 0.8652(5) 0.4060(5) 0.0350(18) Uani 1 1 d . . .
C15 C 0.9033(5) 0.8560(6) 0.4760(5) 0.046(2) Uani 1 1 d . . .
C16 C 0.9802(6) 0.8667(6) 0.4909(5) 0.043(2) Uani 1 1 d . . .
C17 C 1.0425(5) 0.8719(5) 0.5633(4) 0.042(2) Uani 1 1 d . . .
H17 H 1.0328 0.8675 0.6115 0.051 Uiso 1 1 calc R . .
C18 C 1.1132(6) 0.8836(5) 0.5516(4) 0.041(2) Uani 1 1 d . . .
H18 H 1.1621 0.8892 0.5885 0.050 Uiso 1 1 calc R . .
C19 C 1.1004(5) 0.8859(6) 0.4718(5) 0.048(2) Uani 1 1 d . . .
C20 C 1.1638(5) 0.8926(6) 0.4377(5) 0.038(2) Uani 1 1 d . . .
C21 C 1.0742(5) 0.8367(6) 0.0996(5) 0.045(2) Uani 1 1 d . . .
C22 C 1.0982(6) 0.7552(7) 0.0944(5) 0.060(3) Uani 1 1 d . . .
H22 H 1.0964 0.7139 0.1318 0.072 Uiso 1 1 calc R . .
C23 C 1.1281(6) 0.7314(6) 0.0272(6) 0.066(3) Uani 1 1 d . . .
H23 H 1.1452 0.6746 0.0213 0.079 Uiso 1 1 calc R . .
C24 C 1.1300(6) 0.7914(7) -0.0231(5) 0.056(3) Uani 1 1 d . . .
H24 H 1.1460 0.7780 -0.0671 0.068 Uiso 1 1 calc R . .
C25 C 1.1084(7) 0.8732(7) -0.0103(6) 0.066(3) Uani 1 1 d . . .
H25 H 1.1143 0.9170 -0.0442 0.080 Uiso 1 1 calc R . .
C26 C 1.0803(6) 0.8944(6) 0.0456(5) 0.049(2) Uani 1 1 d . . .
H26 H 1.0634 0.9518 0.0491 0.059 Uiso 1 1 calc R . .
C27 C 0.7049(5) 0.9030(6) 0.1592(5) 0.044(2) Uani 1 1 d . . .
C28 C 0.6558(5) 0.8342(7) 0.1332(5) 0.081(4) Uani 1 1 d . . .
H28 H 0.6766 0.7777 0.1416 0.097 Uiso 1 1 calc R . .
C29 C 0.5758(6) 0.8454(7) 0.0944(6) 0.061(2) Uani 1 1 d . . .
H29 H 0.5404 0.7982 0.0873 0.074 Uiso 1 1 calc R . .
C30 C 0.5499(5) 0.9238(7) 0.0675(5) 0.053(2) Uani 1 1 d . . .
H30 H 0.4991 0.9301 0.0336 0.064 Uiso 1 1 calc R . .
C31 C 0.5964(6) 0.9931(7) 0.0891(7) 0.082(3) Uani 1 1 d . . .
H31 H 0.5761 1.0493 0.0765 0.098 Uiso 1 1 calc R . .
C32 C 0.6744(5) 0.9814(6) 0.1300(5) 0.058(2) Uani 1 1 d . . .
H32 H 0.7086 1.0297 0.1382 0.069 Uiso 1 1 calc R . .
C33 C 0.8704(5) 0.8309(6) 0.5417(5) 0.039(2) Uani 1 1 d . . .
C34 C 0.8467(5) 0.7485(5) 0.5539(5) 0.0408(19) Uani 1 1 d . . .
H34 H 0.8489 0.7052 0.5183 0.049 Uiso 1 1 calc R . .
C35 C 0.8220(6) 0.7281(6) 0.6110(5) 0.050(2) Uani 1 1 d . . .
H35 H 0.8061 0.6706 0.6161 0.061 Uiso 1 1 calc R . .
C36 C 0.8180(6) 0.7885(7) 0.6663(6) 0.056(3) Uani 1 1 d . . .
H36 H 0.7975 0.7722 0.7070 0.067 Uiso 1 1 calc R . .
C37 C 0.8435(6) 0.8707(6) 0.6617(5) 0.046(2) Uani 1 1 d . . .
H37 H 0.8441 0.9116 0.6999 0.055 Uiso 1 1 calc R . .
C38 C 0.8698(6) 0.8926(6) 0.5952(6) 0.060(3) Uani 1 1 d . . .
H38 H 0.8865 0.9494 0.5888 0.072 Uiso 1 1 calc R . .
C39 C 1.2488(5) 0.9008(6) 0.4856(5) 0.043(2) Uani 1 1 d . . .
C40 C 1.2969(5) 0.8339(7) 0.5060(6) 0.062(2) Uani 1 1 d . . .
H40 H 1.2836 0.7796 0.4828 0.074 Uiso 1 1 calc R . .
C41 C 1.3674(6) 0.8446(8) 0.5623(7) 0.091(4) Uani 1 1 d . . .
H41 H 1.3955 0.7959 0.5865 0.109 Uiso 1 1 calc R . .
C42 C 1.3954(6) 0.9244(7) 0.5821(6) 0.066(3) Uani 1 1 d . . .
H42 H 1.4480 0.9325 0.6119 0.080 Uiso 1 1 calc R . .
C43 C 1.3479(5) 0.9923(6) 0.5590(6) 0.060(3) Uani 1 1 d . . .
H43 H 1.3641 1.0478 0.5783 0.072 Uiso 1 1 calc R . .
C44 C 1.2751(5) 0.9816(6) 0.5071(6) 0.075(3) Uani 1 1 d . . .
H44 H 1.2440 1.0302 0.4869 0.090 Uiso 1 1 calc R . .
C45 C 0.9270(5) 1.0544(5) 0.3573(4) 0.040(2) Uani 1 1 d . . .
H45 H 0.8938 1.0243 0.3818 0.048 Uiso 1 1 calc R . .
C46 C 0.9266(5) 1.1435(6) 0.3562(4) 0.047(2) Uani 1 1 d . . .
H46 H 0.8920 1.1730 0.3796 0.056 Uiso 1 1 calc R . .
C47 C 0.9747(8) 1.19155(18) 0.3224(7) 0.0416(6) Uani 1 1 d . . .
C48 C 1.0204(5) 1.1443(6) 0.2848(5) 0.041(2) Uani 1 1 d . . .
H48 H 1.0529 1.1723 0.2583 0.049 Uiso 1 1 calc R . .
C49 C 1.0170(5) 1.0577(6) 0.2870(4) 0.044(2) Uani 1 1 d . . .
H49 H 1.0476 1.0270 0.2602 0.053 Uiso 1 1 calc R . .
C50 C 0.9745(8) 1.2872(2) 0.3203(7) 0.0473(9) Uani 1 1 d . . .
C51 C 0.9567(5) 1.3334(7) 0.3803(6) 0.059(3) Uani 1 1 d . . .
H51 H 0.9461 1.3039 0.4215 0.071 Uiso 1 1 calc R . .
C52 C 0.9551(6) 1.4241(6) 0.3773(7) 0.071(3) Uani 1 1 d . . .
H52 H 0.9424 1.4559 0.4165 0.085 Uiso 1 1 calc R . .
C53 C 0.9712(9) 1.4648(3) 0.3206(8) 0.0851(16) Uani 1 1 d . . .
H53 H 0.9688 1.5256 0.3184 0.102 Uiso 1 1 calc R . .
C54 C 0.9926(6) 1.4171(7) 0.2612(6) 0.076(3) Uani 1 1 d . . .
H54 H 1.0049 1.4463 0.2206 0.091 Uiso 1 1 calc R . .
C55 C 0.9945(5) 1.3315(6) 0.2648(6) 0.061(3) Uani 1 1 d . . .
H55 H 1.0106 1.3005 0.2270 0.073 Uiso 1 1 calc R . .
Rh1 Rh 0.97391(7) 0.877027(14) 0.32246(7) 0.03951(8) Uani 1 1 d . . .
Cl1 Cl 0.9740(3) 0.72678(5) 0.3215(3) 0.0675(3) Uani 1 1 d . . .
N1 N 1.0830(5) 0.8743(4) 0.3070(4) 0.041(2) Uani 1 1 d . . .
N2 N 0.9229(5) 0.8790(4) 0.2083(3) 0.0343(17) Uani 1 1 d . . .
N3 N 0.8634(5) 0.8755(4) 0.3410(4) 0.0397(19) Uani 1 1 d . . .
N4 N 1.0206(5) 0.8773(4) 0.4318(4) 0.048(2) Uani 1 1 d . . .
N5 N 0.9745(6) 1.01053(14) 0.3237(5) 0.0364(5) Uani 1 1 d . . .
C56 C 0.6455(6) 0.8959(11) 0.9213(6) 0.198(9) Uani 1 1 d D . .
H56A H 0.6712 0.8769 0.9725 0.298 Uiso 1 1 calc R . .
H56B H 0.5974 0.8623 0.9015 0.298 Uiso 1 1 calc R . .
H56C H 0.6320 0.9568 0.9219 0.298 Uiso 1 1 calc R . .
C57 C 0.7007(6) 0.8830(9) 0.8725(7) 0.106(5) Uani 1 1 d D . .
C58 C 0.6612(8) 0.8723(8) 0.7939(5) 0.122(5) Uani 1 1 d D . .
H58A H 0.6910 0.8318 0.7713 0.183 Uiso 1 1 calc R . .
H58B H 0.6582 0.9279 0.7684 0.183 Uiso 1 1 calc R . .
H58C H 0.6078 0.8502 0.7886 0.183 Uiso 1 1 calc R . .
O1 O 0.7683(5) 0.8729(6) 0.9097(4) 0.115(4) Uani 1 1 d D . .
C59 C 0.2794(5) 0.8746(7) 0.8458(5) 0.080(3) Uani 1 1 d D . .
H59A H 0.3131 0.8238 0.8586 0.120 Uiso 1 1 calc R . .
H59B H 0.2354 0.8700 0.8690 0.120 Uiso 1 1 calc R . .
H59C H 0.3103 0.9261 0.8646 0.120 Uiso 1 1 calc R . .
C60 C 0.2484(4) 0.8804(7) 0.7640(5) 0.066(3) Uani 1 1 d D . .
C61 C 0.2984(7) 0.9200(11) 0.7214(7) 0.178(7) Uani 1 1 d D . .
H61A H 0.3288 0.9669 0.7508 0.267 Uiso 1 1 calc R . .
H61B H 0.2653 0.9428 0.6741 0.267 Uiso 1 1 calc R . .
H61C H 0.3347 0.8770 0.7108 0.267 Uiso 1 1 calc R . .
O2 O 0.1780(4) 0.8649(7) 0.7376(5) 0.138(4) Uani 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.048(5) 0.050(6) 0.058(5) -0.002(4) 0.033(4) 0.005(4)
C2 0.039(5) 0.052(5) 0.048(4) -0.008(3) 0.002(3) 0.000(3)
C3 0.018(4) 0.058(6) 0.070(6) 0.001(4) 0.020(4) 0.007(3)
C4 0.039(4) 0.045(4) 0.069(6) 0.002(4) 0.033(4) 0.003(3)
C5 0.027(4) 0.039(5) 0.047(4) 0.001(4) -0.003(3) 0.010(3)
C6 0.018(3) 0.039(4) 0.053(4) -0.005(3) 0.002(3) 0.000(2)
C7 0.048(5) 0.056(6) 0.064(5) 0.004(4) 0.033(4) 0.006(4)
C8 0.040(6) 0.048(6) 0.075(6) 0.001(4) 0.010(5) 0.005(4)
C9 0.036(5) 0.044(5) 0.029(3) -0.005(3) -0.009(3) -0.001(3)
C10 0.025(5) 0.054(6) 0.061(6) -0.005(4) 0.009(4) -0.004(4)
C11 0.018(4) 0.038(5) 0.050(5) 0.000(3) -0.004(3) 0.003(3)
C12 0.025(4) 0.067(6) 0.064(5) -0.001(4) 0.028(4) -0.004(3)
C13 0.052(6) 0.058(6) 0.047(5) 0.007(4) 0.021(4) -0.003(4)
C14 0.025(4) 0.038(4) 0.040(4) 0.008(3) 0.005(3) 0.002(3)
C15 0.049(5) 0.047(5) 0.056(5) 0.011(4) 0.039(4) 0.004(4)
C16 0.052(5) 0.044(4) 0.044(4) 0.006(3) 0.030(4) -0.003(3)
C17 0.040(5) 0.049(5) 0.031(4) 0.013(3) -0.003(3) -0.003(3)
C18 0.039(5) 0.057(6) 0.027(4) 0.010(3) 0.008(3) 0.001(4)
C19 0.033(5) 0.051(6) 0.070(5) 0.004(4) 0.029(4) 0.000(3)
C20 0.037(5) 0.035(5) 0.043(4) -0.002(3) 0.012(4) -0.002(3)
C21 0.039(4) 0.031(4) 0.064(5) -0.005(4) 0.012(4) 0.003(3)
C22 0.061(6) 0.079(7) 0.050(5) 0.000(5) 0.032(4) -0.003(5)
C23 0.063(6) 0.068(7) 0.075(6) -0.030(5) 0.035(5) 0.004(5)
C24 0.041(6) 0.094(9) 0.034(4) 0.008(5) 0.011(4) 0.008(5)
C25 0.058(7) 0.075(8) 0.070(6) 0.027(5) 0.023(5) 0.015(5)
C26 0.053(6) 0.051(5) 0.048(4) 0.023(4) 0.019(4) 0.008(4)
C27 0.042(5) 0.042(5) 0.057(5) -0.009(4) 0.026(4) -0.007(3)
C28 0.057(6) 0.052(6) 0.098(7) 0.019(5) -0.041(5) 0.003(4)
C29 0.050(5) 0.049(5) 0.084(5) 0.000(4) 0.016(4) -0.003(4)
C30 0.025(4) 0.075(7) 0.060(5) -0.012(4) 0.010(4) 0.001(4)
C31 0.038(5) 0.073(7) 0.127(9) 0.008(6) 0.009(5) 0.032(5)
C32 0.041(5) 0.050(5) 0.074(5) 0.010(4) 0.002(4) -0.014(4)
C33 0.029(4) 0.056(5) 0.036(4) -0.007(4) 0.016(3) -0.003(3)
C34 0.046(4) 0.026(3) 0.053(5) 0.002(3) 0.019(4) -0.011(3)
C35 0.057(5) 0.047(5) 0.051(4) -0.013(4) 0.020(4) -0.014(4)
C36 0.050(6) 0.066(7) 0.057(6) 0.005(5) 0.024(5) -0.010(5)
C37 0.036(4) 0.062(6) 0.039(4) 0.001(3) 0.011(3) 0.011(3)
C38 0.046(6) 0.050(6) 0.089(7) 0.022(5) 0.028(5) -0.001(4)
C39 0.021(4) 0.061(5) 0.045(4) -0.008(4) 0.004(3) -0.009(3)
C40 0.045(4) 0.047(5) 0.095(6) -0.002(4) 0.021(4) 0.007(4)
C41 0.053(5) 0.065(6) 0.122(8) -0.006(5) -0.035(5) 0.009(5)
C42 0.049(6) 0.064(7) 0.083(7) -0.023(5) 0.012(5) -0.009(5)
C43 0.049(5) 0.041(5) 0.089(6) -0.010(4) 0.015(5) 0.010(4)
C44 0.037(5) 0.058(6) 0.122(7) 0.029(5) 0.007(5) -0.012(4)
C45 0.036(4) 0.039(5) 0.050(5) -0.007(3) 0.021(4) 0.005(3)
C46 0.043(5) 0.062(6) 0.036(4) -0.001(4) 0.012(4) 0.017(4)
C47 0.0381(16) 0.0470(17) 0.0396(15) 0.005(6) 0.0099(12) 0.000(6)
C48 0.041(5) 0.042(5) 0.047(4) 0.007(4) 0.026(4) 0.010(4)
C49 0.035(4) 0.067(6) 0.034(4) -0.010(4) 0.014(3) 0.011(4)
C50 0.0377(16) 0.0468(19) 0.055(2) -0.018(5) 0.0086(16) -0.002(5)
C51 0.058(6) 0.056(6) 0.060(6) -0.018(5) 0.013(5) -0.020(4)
C52 0.067(6) 0.050(5) 0.098(7) 0.001(4) 0.024(5) 0.026(4)
C53 0.062(3) 0.052(3) 0.128(4) 0.046(6) 0.001(3) 0.005(6)
C54 0.069(6) 0.071(6) 0.081(6) 0.030(5) 0.008(5) 0.022(4)
C55 0.055(6) 0.048(6) 0.082(7) 0.001(5) 0.023(5) -0.020(4)
Rh1 0.02894(12) 0.04241(14) 0.04881(14) -0.0010(5) 0.01311(10) -0.0004(4)
Cl1 0.0571(5) 0.0445(5) 0.1080(7) 0.011(2) 0.0344(5) -0.0001(19)
N1 0.037(4) 0.044(5) 0.044(4) -0.010(3) 0.013(4) -0.002(3)
N2 0.038(4) 0.044(4) 0.023(2) -0.004(2) 0.013(2) 0.004(3)
N3 0.022(4) 0.042(5) 0.056(5) -0.007(3) 0.012(3) -0.005(3)
N4 0.018(3) 0.046(4) 0.078(5) 0.010(3) 0.012(3) -0.001(3)
N5 0.0283(11) 0.0473(14) 0.0352(12) -0.011(4) 0.0114(10) 0.001(4)
C56 0.046(5) 0.49(3) 0.056(5) -0.067(9) 0.006(4) 0.013(9)
C57 0.084(8) 0.121(10) 0.140(10) 0.034(8) 0.078(7) 0.034(7)
C58 0.215(13) 0.103(10) 0.067(6) -0.004(6) 0.073(7) 0.016(8)
O1 0.096(6) 0.194(10) 0.074(4) 0.006(5) 0.055(4) 0.025(6)
C59 0.062(5) 0.101(9) 0.074(6) 0.001(6) 0.012(4) 0.005(4)
C60 0.045(5) 0.105(7) 0.044(3) -0.004(4) 0.005(3) -0.005(4)
C61 0.102(9) 0.336(16) 0.102(8) 0.003(9) 0.036(7) -0.118(10)
O2 0.040(4) 0.206(10) 0.162(7) -0.048(6) 0.016(4) -0.037(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.333(12) . ?
C1 C2 1.396(13) . ?
C1 C20 1.454(13) . ?
C2 C3 1.403(13) . ?
C3 C4 1.529(12) . ?
C4 C5 1.352(13) . ?
C4 N1 1.424(11) . ?
C5 C21 1.477(12) . ?
C5 C6 1.480(11) . ?
C6 N2 1.288(11) . ?
C6 C7 1.401(12) . ?
C7 C8 1.384(14) . ?
C8 C9 1.440(13) . ?
C9 N2 1.362(11) . ?
C9 C10 1.375(14) . ?
C10 C11 1.332(13) . ?
C10 C27 1.486(13) . ?
C11 N3 1.403(11) . ?
C11 C12 1.491(12) . ?
C12 C13 1.300(13) . ?
C13 C14 1.340(13) . ?
C14 N3 1.336(11) . ?
C14 C15 1.432(13) . ?
C15 C16 1.315(12) . ?
C15 C33 1.524(11) . ?
C16 N4 1.459(11) . ?
C16 C17 1.490(12) . ?
C17 C18 1.328(14) . ?
C18 C19 1.431(12) . ?
C19 N4 1.408(12) . ?
C19 C20 1.421(13) . ?
C20 C39 1.527(12) . ?
C21 C22 1.349(14) . ?
C21 C26 1.368(12) . ?
C22 C23 1.516(12) . ?
C23 C24 1.325(13) . ?
C24 C25 1.368(14) . ?
C25 C26 1.298(14) . ?
C27 C28 1.380(13) . ?
C27 C32 1.385(12) . ?
C28 C29 1.410(13) . ?
C29 C30 1.353(14) . ?
C30 C31 1.349(15) . ?
C31 C32 1.391(12) . ?
C33 C38 1.382(13) . ?
C33 C34 1.385(13) . ?
C34 C35 1.281(11) . ?
C35 C36 1.404(12) . ?
C36 C37 1.366(13) . ?
C37 C38 1.461(13) . ?
C39 C40 1.334(13) . ?
C39 C44 1.364(13) . ?
C40 C41 1.401(14) . ?
C41 C42 1.352(15) . ?
C42 C43 1.345(14) . ?
C43 C44 1.391(13) . ?
C45 N5 1.349(10) . ?
C45 C46 1.390(12) . ?
C46 C47 1.394(14) . ?
C47 C48 1.400(14) . ?
C47 C50 1.491(4) . ?
C48 C49 1.351(12) . ?
C49 N5 1.349(11) . ?
C50 C55 1.357(15) . ?
C50 C51 1.422(15) . ?
C51 C52 1.414(14) . ?
C52 C53 1.317(17) . ?
C53 C54 1.452(17) . ?
C54 C55 1.336(14) . ?
Rh1 N4 1.970(8) . ?
Rh1 N1 2.009(9) . ?
Rh1 N3 2.057(8) . ?
Rh1 N2 2.062(6) . ?
Rh1 N5 2.081(2) . ?
Rh1 Cl1 2.3415(8) . ?
C56 C57 1.499(14) . ?
C57 O1 1.216(10) . ?
C57 C58 1.444(14) . ?
C59 C60 1.468(11) . ?
C60 O2 1.228(8) . ?
C60 C61 1.460(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 114.3(8) . . ?
N1 C1 C20 125.1(8) . . ?
C2 C1 C20 120.6(9) . . ?
C1 C2 C3 106.5(8) . . ?
C2 C3 C4 106.0(8) . . ?
C5 C4 N1 130.0(9) . . ?
C5 C4 C3 124.1(9) . . ?
N1 C4 C3 105.3(8) . . ?
C4 C5 C21 121.0(8) . . ?
C4 C5 C6 119.9(8) . . ?
C21 C5 C6 119.1(7) . . ?
N2 C6 C7 112.5(8) . . ?
N2 C6 C5 130.0(8) . . ?
C7 C6 C5 117.6(8) . . ?
C8 C7 C6 103.3(8) . . ?
C7 C8 C9 109.0(9) . . ?
N2 C9 C10 127.3(7) . . ?
N2 C9 C8 104.6(8) . . ?
C10 C9 C8 127.9(8) . . ?
C11 C10 C9 126.3(9) . . ?
C11 C10 C27 119.8(8) . . ?
C9 C10 C27 113.8(8) . . ?
C10 C11 N3 126.8(9) . . ?
C10 C11 C12 129.0(8) . . ?
N3 C11 C12 103.8(8) . . ?
C13 C12 C11 107.2(8) . . ?
C12 C13 C14 110.0(8) . . ?
N3 C14 C13 111.6(8) . . ?
N3 C14 C15 122.4(8) . . ?
C13 C14 C15 126.0(9) . . ?
C16 C15 C14 129.1(8) . . ?
C16 C15 C33 116.7(8) . . ?
C14 C15 C33 114.2(8) . . ?
C15 C16 N4 122.2(9) . . ?
C15 C16 C17 131.7(8) . . ?
N4 C16 C17 106.1(8) . . ?
C18 C17 C16 111.0(7) . . ?
C17 C18 C19 105.7(8) . . ?
N4 C19 C20 124.2(9) . . ?
N4 C19 C18 113.7(8) . . ?
C20 C19 C18 122.0(9) . . ?
C19 C20 C1 122.1(9) . . ?
C19 C20 C39 120.6(8) . . ?
C1 C20 C39 116.8(8) . . ?
C22 C21 C26 118.7(9) . . ?
C22 C21 C5 115.6(9) . . ?
C26 C21 C5 125.6(9) . . ?
C21 C22 C23 118.1(9) . . ?
C24 C23 C22 118.7(9) . . ?
C23 C24 C25 118.5(9) . . ?
C26 C25 C24 123.7(10) . . ?
C25 C26 C21 122.1(10) . . ?
C28 C27 C32 114.1(8) . . ?
C28 C27 C10 120.1(9) . . ?
C32 C27 C10 125.8(9) . . ?
C27 C28 C29 121.9(10) . . ?
C30 C29 C28 119.5(10) . . ?
C31 C30 C29 119.7(9) . . ?
C30 C31 C32 119.2(9) . . ?
C27 C32 C31 123.5(9) . . ?
C38 C33 C34 117.9(8) . . ?
C38 C33 C15 117.8(9) . . ?
C34 C33 C15 124.2(8) . . ?
C35 C34 C33 123.1(9) . . ?
C34 C35 C36 121.6(9) . . ?
C37 C36 C35 120.3(9) . . ?
C36 C37 C38 116.9(9) . . ?
C33 C38 C37 120.2(9) . . ?
C40 C39 C44 119.9(9) . . ?
C40 C39 C20 123.2(9) . . ?
C44 C39 C20 116.8(9) . . ?
C39 C40 C41 119.2(10) . . ?
C42 C41 C40 119.9(11) . . ?
C43 C42 C41 119.1(10) . . ?
C42 C43 C44 120.4(9) . . ?
C39 C44 C43 119.3(9) . . ?
N5 C45 C46 120.1(8) . . ?
C45 C46 C47 122.8(8) . . ?
C46 C47 C48 115.7(3) . . ?
C46 C47 C50 123.4(11) . . ?
C48 C47 C50 120.8(11) . . ?
C49 C48 C47 118.3(8) . . ?
N5 C49 C48 126.4(7) . . ?
C55 C50 C51 119.0(3) . . ?
C55 C50 C47 121.9(11) . . ?
C51 C50 C47 119.1(11) . . ?
C52 C51 C50 118.8(10) . . ?
C53 C52 C51 120.3(10) . . ?
C52 C53 C54 120.4(4) . . ?
C55 C54 C53 118.8(10) . . ?
C54 C55 C50 122.4(11) . . ?
N4 Rh1 N1 89.5(3) . . ?
N4 Rh1 N3 89.2(3) . . ?
N1 Rh1 N3 177.7(3) . . ?
N4 Rh1 N2 178.5(3) . . ?
N1 Rh1 N2 91.6(3) . . ?
N3 Rh1 N2 89.7(3) . . ?
N4 Rh1 N5 89.2(3) . . ?
N1 Rh1 N5 91.2(3) . . ?
N3 Rh1 N5 90.7(3) . . ?
N2 Rh1 N5 89.8(3) . . ?
N4 Rh1 Cl1 90.5(2) . . ?
N1 Rh1 Cl1 88.6(2) . . ?
N3 Rh1 Cl1 89.5(2) . . ?
N2 Rh1 Cl1 90.5(2) . . ?
N5 Rh1 Cl1 179.7(3) . . ?
C1 N1 C4 107.7(8) . . ?
C1 N1 Rh1 129.3(6) . . ?
C4 N1 Rh1 123.0(7) . . ?
C6 N2 C9 110.5(7) . . ?
C6 N2 Rh1 124.5(6) . . ?
C9 N2 Rh1 124.9(5) . . ?
C14 N3 C11 107.3(8) . . ?
C14 N3 Rh1 128.1(6) . . ?
C11 N3 Rh1 124.6(6) . . ?
C19 N4 C16 103.4(8) . . ?
C19 N4 Rh1 128.8(6) . . ?
C16 N4 Rh1 127.8(7) . . ?
C45 N5 C49 116.4(3) . . ?
C45 N5 Rh1 120.6(6) . . ?
C49 N5 Rh1 122.8(6) . . ?
O1 C57 C58 133.8(11) . . ?
O1 C57 C56 111.5(10) . . ?
C58 C57 C56 113.9(9) . . ?
O2 C60 C61 123.6(9) . . ?
O2 C60 C59 117.3(9) . . ?
C61 C60 C59 117.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.15
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.055

# Attachment 'web_deposit_cif_file_1_TakeshiSakano_1298445462.cif'

data_C0-Rh-2
_database_code_depnum_ccdc_archive 'CCDC 814314'
#TrackingRef 'web_deposit_cif_file_1_TakeshiSakano_1298445462.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
4-(2,6-dimethylphenyl)-3-methylpyridine-coordinated rhodium 5,10,15,20-tetraphenylporphyrin chloride
;
_publ_section_abstract           ...
_chemical_name_common            C0-Rh-2
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C59 H47 Cl N5 O Rh
;
_chemical_formula_sum            
;
C59 H47 Cl N5 O Rh
;
_chemical_formula_weight         980.38

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   17.7891(12)
_cell_length_b                   13.8346(10)
_cell_length_c                   20.6811(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.2830(10)
_cell_angle_gamma                90.00
_cell_volume                     4742.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_process_details   XPREP;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            8803
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.34
_reflns_number_total             7644
_reflns_number_gt                6333
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+3.3465P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(4)
_refine_ls_number_reflns         7644
_refine_ls_number_parameters     607
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.035(4) 0.027(3) 0.015(3) -0.009(2) 0.000(3) 0.002(3)
C2 0.039(4) 0.049(4) 0.032(4) -0.007(3) 0.011(3) -0.004(3)
C3 0.025(3) 0.052(4) 0.030(4) -0.005(3) 0.007(3) -0.012(3)
C4 0.034(4) 0.043(4) 0.023(3) -0.003(3) 0.015(3) -0.006(3)
C5 0.022(3) 0.037(4) 0.025(4) 0.002(3) 0.010(3) 0.002(3)
C6 0.032(6) 0.031(4) 0.026(6) 0.007(3) 0.021(4) 0.009(3)
C7 0.034(4) 0.053(5) 0.024(3) -0.004(3) 0.008(3) 0.010(3)
C8 0.026(3) 0.050(4) 0.028(4) -0.005(3) 0.014(3) 0.002(3)
C9 0.037(4) 0.028(3) 0.023(3) 0.001(3) 0.011(3) 0.002(3)
C10 0.031(4) 0.038(3) 0.015(3) -0.004(3) 0.005(3) 0.002(3)
C11 0.031(4) 0.048(4) 0.025(4) 0.000(3) 0.016(3) -0.001(3)
C12 0.031(4) 0.069(5) 0.024(3) -0.015(3) 0.004(3) -0.010(3)
C13 0.030(4) 0.062(4) 0.034(4) -0.010(3) 0.008(3) 0.003(3)
C14 0.021(3) 0.041(4) 0.028(4) 0.005(3) 0.005(3) 0.003(3)
C15 0.032(4) 0.038(4) 0.026(4) 0.003(3) 0.013(3) -0.004(3)
C16 0.026(5) 0.041(5) 0.022(5) 0.002(3) 0.007(4) -0.005(3)
C17 0.028(4) 0.037(4) 0.031(4) 0.006(3) 0.020(3) 0.000(3)
C18 0.040(4) 0.040(4) 0.029(4) 0.000(3) 0.018(3) 0.007(3)
C19 0.031(4) 0.036(3) 0.019(3) -0.001(3) 0.010(3) 0.005(3)
C20 0.038(4) 0.029(3) 0.025(3) 0.001(3) 0.013(3) 0.002(3)
C21 0.023(3) 0.048(4) 0.025(3) 0.002(3) 0.007(3) 0.003(3)
C22 0.038(4) 0.056(4) 0.033(4) 0.003(3) 0.013(3) -0.008(3)
C23 0.028(4) 0.071(5) 0.052(5) 0.006(4) 0.016(3) -0.005(3)
C24 0.035(4) 0.061(5) 0.054(5) -0.004(4) 0.019(4) -0.004(3)
C25 0.029(6) 0.069(6) 0.086(9) -0.008(5) 0.019(6) 0.003(4)
C26 0.044(8) 0.051(7) 0.065(9) 0.012(3) 0.025(7) 0.006(3)
C27 0.029(3) 0.043(4) 0.023(3) -0.009(3) 0.008(3) -0.002(3)
C28 0.033(4) 0.057(5) 0.021(3) -0.004(3) 0.010(3) 0.000(3)
C29 0.039(5) 0.085(6) 0.028(4) -0.016(4) 0.015(4) 0.002(4)
C30 0.047(4) 0.065(5) 0.041(4) -0.027(4) 0.020(3) -0.009(4)
C31 0.062(5) 0.060(5) 0.070(6) -0.035(4) 0.034(4) -0.024(4)
C32 0.046(4) 0.065(5) 0.045(4) -0.009(3) 0.017(3) -0.007(3)
C33 0.028(3) 0.040(4) 0.031(4) -0.011(3) 0.010(3) -0.003(3)
C34 0.026(6) 0.055(7) 0.060(8) 0.009(3) 0.006(5) 0.004(3)
C35 0.036(7) 0.079(8) 0.090(10) 0.028(5) 0.022(7) 0.020(4)
C36 0.024(4) 0.090(6) 0.057(5) -0.004(5) 0.013(4) -0.002(4)
C37 0.048(5) 0.075(5) 0.040(4) 0.001(4) 0.028(4) -0.013(4)
C38 0.025(4) 0.072(5) 0.038(4) 0.010(4) 0.010(3) 0.003(3)
C39 0.033(4) 0.042(4) 0.028(4) -0.009(3) 0.014(3) -0.002(3)
C40 0.113(7) 0.032(3) 0.051(5) -0.011(3) 0.046(5) -0.010(4)
C41 0.172(12) 0.036(4) 0.083(8) -0.015(4) 0.071(8) -0.016(5)
C42 0.060(5) 0.096(8) 0.074(7) -0.058(6) 0.032(5) -0.034(5)
C43 0.036(4) 0.088(7) 0.027(4) -0.010(4) 0.002(3) 0.006(4)
C44 0.052(5) 0.053(5) 0.033(4) -0.004(3) 0.008(4) 0.010(4)
C45 0.044(3) 0.045(3) 0.023(3) 0.000(2) 0.010(2) 0.005(2)
C46 0.048(3) 0.035(3) 0.031(3) -0.003(2) 0.011(2) 0.008(2)
C47 0.038(3) 0.041(3) 0.028(3) 0.001(2) 0.012(2) 0.002(2)
C48 0.034(3) 0.039(3) 0.033(3) 0.005(2) 0.007(2) 0.003(2)
C49 0.033(3) 0.037(3) 0.026(3) 0.003(2) 0.008(2) -0.001(2)
C50 0.034(3) 0.049(3) 0.034(3) 0.001(2) 0.004(3) 0.008(2)
C51 0.048(4) 0.053(4) 0.039(4) 0.004(3) 0.017(3) 0.007(3)
C52 0.078(7) 0.054(4) 0.056(6) 0.016(3) 0.030(5) 0.029(4)
C53 0.043(4) 0.086(6) 0.042(4) 0.003(4) 0.014(4) 0.019(4)
C54 0.033(3) 0.092(5) 0.039(4) -0.014(3) 0.000(3) 0.016(3)
C55 0.035(3) 0.071(4) 0.032(3) -0.003(3) 0.009(3) 0.007(3)
C56 0.075(6) 0.066(4) 0.027(3) 0.013(3) 0.007(3) 0.015(4)
C57 0.063(5) 0.062(5) 0.059(5) 0.018(4) 0.012(4) 0.010(4)
C58 0.058(5) 0.060(5) 0.058(5) -0.004(3) 0.002(4) 0.002(4)
Rh1 0.02521(17) 0.02940(16) 0.01740(16) 0.00047(11) 0.00819(11) -0.00051(12)
N1 0.030(3) 0.037(3) 0.026(3) 0.007(2) 0.014(3) 0.000(2)
N2 0.034(4) 0.026(3) 0.022(3) -0.003(3) 0.012(3) 0.000(3)
N3 0.022(3) 0.035(3) 0.023(3) -0.010(2) 0.004(2) -0.006(2)
N4 0.025(3) 0.042(3) 0.015(3) 0.003(3) 0.007(2) 0.002(3)
Cl1 0.0498(11) 0.0551(10) 0.0397(10) 0.0170(8) 0.0139(9) 0.0117(9)
N5 0.027(3) 0.027(2) 0.005(2) 0.0020(16) 0.0072(18) 0.0145(19)
C59 0.94(9) 0.086(11) 0.26(3) -0.014(14) 0.32(4) 0.14(3)
O1 0.112(8) 0.40(2) 0.46(3) 0.36(2) 0.160(12) 0.139(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_diffrn_measured_fraction_theta_max 0.810
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.810
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.092