#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:49:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179130 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/92/4309246.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_4309246
loop_
_publ_author_name
'Daniel A. Lutterman'
'Natalya N. Degtyareva'
'Dean H. Johnston'
'Judith C. Gallucci'
'Judith L. Eglin'
'Claudia Turro'
_publ_contact_author_name        'Claudia  Turro'
_publ_section_title
;
Photoinduced One-Electron Reduction of Alkyl Halides by Dirhodium(II,II)
Tetraformamidinates and a Related Complex with Visible Light
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5388
_journal_page_last               5396
_journal_paper_doi               10.1021/ic048377j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C76 H64 N12 Rh2 , C1 H2 Cl2'
_chemical_formula_sum            'C77 H66 Cl2 N12 Rh2'
_chemical_formula_weight         1436.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5107(3)
_cell_length_b                   21.7505(4)
_cell_length_c                   16.6588(3)
_cell_measurement_temperature    200(2)
_cell_volume                     6664.9(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega 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  0.056
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62020
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       rod
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+9.2457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0935
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                5775
_reflns_number_total             7629
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic048377jrom20041124_111846_1.cif
_cod_data_source_block           Turro1070b
_cod_database_code               4309246
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'
'-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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Rh Rh 0.536353(10) 0.718574(9) 0.314618(12) 0.02015(7) Uani 1 d . .
N1 N 0.48036(12) 0.79479(10) 0.34385(13) 0.0236(5) Uani 1 d . .
N2 N 0.45864(11) 0.66019(10) 0.35329(13) 0.0238(5) Uani 1 d . .
N3 N 0.58833(11) 0.64170(10) 0.27911(13) 0.0237(5) Uani 1 d . .
N4 N 0.60766(11) 0.77454(10) 0.26266(13) 0.0236(5) Uani 1 d . .
N5 N 0.37104(14) 0.85129(11) 0.3315(2) 0.0286(5) Uani 1 d . .
H105 H 0.3441(17) 0.8640(14) 0.2996(19) 0.027(9) Uiso 1 d . .
N6 N 0.60944(14) 0.57026(12) 0.1773(2) 0.0322(6) Uani 1 d . .
H106 H 0.5889(15) 0.5579(13) 0.1384(18) 0.022(8) Uiso 1 d . .
C1 C 0.51686(14) 0.83990(13) 0.3957(2) 0.0261(6) Uani 1 d . .
C2 C 0.5219(2) 0.90117(14) 0.3740(2) 0.0363(7) Uani 1 d . .
H2 H 0.4991 0.91485 0.3232 0.044 Uiso 1 calc R .
C3 C 0.5599(2) 0.9424(2) 0.4257(2) 0.0486(9) Uani 1 d . .
H3 H 0.5623 0.9844 0.4105 0.058 Uiso 1 calc R .
C4 C 0.5943(2) 0.9234(2) 0.4989(2) 0.0497(9) Uani 1 d . .
H4 H 0.6202 0.9520 0.5343 0.060 Uiso 1 calc R .
C5 C 0.5910(2) 0.8625(2) 0.5204(2) 0.0474(9) Uani 1 d . .
H5 H 0.6154 0.8488 0.5704 0.057 Uiso 1 calc R .
C6 C 0.5522(2) 0.82133(15) 0.4694(2) 0.0382(7) Uani 1 d . .
H6 H 0.5497 0.77946 0.4851 0.046 Uiso 1 calc R .
C7 C 0.44597(15) 0.65620(12) 0.4358(2) 0.0255(6) Uani 1 d . .
C8 C 0.3756(2) 0.65515(13) 0.4592(2) 0.0329(7) Uani 1 d . .
H8 H 0.3349 0.65372 0.4192 0.040 Uiso 1 calc R .
C9 C 0.3648(2) 0.6562(2) 0.5403(2) 0.0429(8) Uani 1 d . .
H9 H 0.3168 0.6553 0.5552 0.051 Uiso 1 calc R .
C10 C 0.4232(2) 0.6584(2) 0.5991(2) 0.0462(9) Uani 1 d . .
H10 H 0.4156 0.6599 0.6546 0.055 Uiso 1 calc R .
C11 C 0.4928(2) 0.65854(15) 0.5769(2) 0.0410(8) Uani 1 d . .
H11 H 0.5332 0.65936 0.6174 0.049 Uiso 1 calc R .
C12 C 0.5045(2) 0.65745(13) 0.4959(2) 0.0321(6) Uani 1 d . .
H12 H 0.5528 0.65756 0.4816 0.039 Uiso 1 calc R .
C13 C 0.60985(14) 0.59910(12) 0.3423(2) 0.0262(6) Uani 1 d . .
C14 C 0.6652(2) 0.61609(14) 0.4018(2) 0.0335(7) Uani 1 d . .
H14 H 0.6890 0.65455 0.3983 0.040 Uiso 1 calc R .
C15 C 0.6856(2) 0.5770(2) 0.4661(2) 0.0417(8) Uani 1 d . .
H15 H 0.7236 0.5886 0.5064 0.050 Uiso 1 calc R .
C16 C 0.6510(2) 0.5213(2) 0.4717(2) 0.0466(9) Uani 1 d . .
H16 H 0.6657 0.4943 0.5153 0.056 Uiso 1 calc R .
C17 C 0.5951(2) 0.50468(15) 0.4140(2) 0.0447(8) Uani 1 d . .
H17 H 0.5703 0.46682 0.4188 0.054 Uiso 1 calc R .
C18 C 0.5750(2) 0.54317(13) 0.3493(2) 0.0342(7) Uani 1 d . .
H18 H 0.5370 0.53122 0.3092 0.041 Uiso 1 calc R .
C19 C 0.68343(14) 0.77073(12) 0.2882(2) 0.0259(6) Uani 1 d . .
C20 C 0.7089(2) 0.78248(14) 0.3683(2) 0.0357(7) Uani 1 d . .
H20 H 0.6759 0.79460 0.4051 0.043 Uiso 1 calc R .
C21 C 0.7824(2) 0.7766(2) 0.3950(2) 0.0463(9) Uani 1 d . .
H21 H 0.7994 0.7849 0.4499 0.056 Uiso 1 calc R .
C22 C 0.8311(2) 0.7589(2) 0.3422(2) 0.0464(9) Uani 1 d . .
H22 H 0.8813 0.7547 0.3607 0.056 Uiso 1 calc R .
C23 C 0.8062(2) 0.7473(2) 0.2627(2) 0.0440(8) Uani 1 d . .
H23 H 0.8395 0.7355 0.2261 0.053 Uiso 1 calc R .
C24 C 0.7331(2) 0.75266(14) 0.2355(2) 0.0338(7) Uani 1 d . .
H24 H 0.7165 0.74399 0.1806 0.041 Uiso 1 calc R .
C25 C 0.41529(14) 0.80592(12) 0.3043(2) 0.0236(6) Uani 1 d . .
C26 C 0.35706(14) 0.85966(13) 0.4122(2) 0.0285(6) Uani 1 d . .
C27 C 0.3279(2) 0.91481(14) 0.4352(2) 0.0372(7) Uani 1 d . .
H27 H 0.3178 0.94677 0.3967 0.045 Uiso 1 calc R .
C28 C 0.3135(2) 0.9233(2) 0.5143(2) 0.0489(9) Uani 1 d . .
H28 H 0.2937 0.9613 0.5299 0.059 Uiso 1 calc R .
C29 C 0.3275(2) 0.8775(2) 0.5701(2) 0.0591(11) Uani 1 d . .
H29 H 0.3181 0.8835 0.6244 0.071 Uiso 1 calc R .
C30 C 0.3551(2) 0.8230(2) 0.5467(2) 0.0609(11) Uani 1 d . .
H30 H 0.3635 0.7907 0.5849 0.073 Uiso 1 calc R .
C31 C 0.3709(2) 0.8139(2) 0.4687(2) 0.0449(8) Uani 1 d . .
H31 H 0.3914 0.7761 0.4540 0.054 Uiso 1 calc R .
C32 C 0.58088(14) 0.62570(12) 0.2020(2) 0.0243(6) Uani 1 d . .
C33 C 0.6788(2) 0.54473(14) 0.2008(2) 0.0331(7) Uani 1 d . .
C34 C 0.7349(2) 0.57809(15) 0.2417(2) 0.0370(7) Uani 1 d . .
H34 H 0.7271 0.61941 0.2570 0.044 Uiso 1 calc R .
C35 C 0.8027(2) 0.5512(2) 0.2603(2) 0.0484(9) Uani 1 d . .
H35 H 0.8409 0.5738 0.2897 0.058 Uiso 1 calc R .
C36 C 0.8150(2) 0.4914(2) 0.2361(2) 0.0584(11) Uani 1 d . .
H36 H 0.8619 0.4735 0.2473 0.070 Uiso 1 calc R .
C37 C 0.7597(2) 0.4588(2) 0.1962(2) 0.0597(11) Uani 1 d . .
H37 H 0.7681 0.4181 0.1786 0.072 Uiso 1 calc R .
C38 C 0.6907(2) 0.48435(9) 0.1810(2) 0.0477(9) Uani 1 d . .
H38 H 0.6516 0.46003 0.1568 0.057 Uiso 1 calc R .
C39 C 0.5112(2) 0.89169(9) 0.7957(2) 0.112(5) Uani 0.50 d PRD .
H39A H 0.4768 0.89950 0.8360 0.135 Uiso 0.50 calc PR .
H39B H 0.5609 0.89736 0.8235 0.135 Uiso 0.50 calc PR .
Cl1 Cl 0.4985(2) 0.94070(9) 0.7296(2) 0.111(2) Uani 0.50 d PRD .
Cl2 Cl 0.5007(2) 0.80352(9) 0.7612(2) 0.1506(14) Uani 0.50 d PRD .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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
N1 Rh N3 176.58(8) . . ?
N1 Rh N4 89.24(9) . . ?
N3 Rh N4 90.98(9) . . ?
N1 Rh N2 91.99(9) . . ?
N3 Rh N2 87.39(9) . . ?
N4 Rh N2 173.22(8) . . ?
N1 Rh Rh 88.02(6) . 2_655 ?
N3 Rh Rh 88.59(6) . 2_655 ?
N4 Rh Rh 86.82(6) . 2_655 ?
N2 Rh Rh 86.57(6) . 2_655 ?
C25 N1 C1 121.1(2) . . ?
C25 N1 Rh 119.1(2) . . ?
C1 N1 Rh 118.9(2) . . ?
C32 N2 C7 119.6(2) 2_655 . ?
C32 N2 Rh 118.3(2) 2_655 . ?
C7 N2 Rh 122.2(2) . . ?
C32 N3 C13 122.4(2) . . ?
C32 N3 Rh 119.6(2) . . ?
C13 N3 Rh 114.8(2) . . ?
C25 N4 C19 119.4(2) 2_655 . ?
C25 N4 Rh 119.7(2) 2_655 . ?
C19 N4 Rh 119.9(2) . . ?
C25 N5 C26 125.5(3) . . ?
C25 N5 H105 114.0(25) . . ?
C26 N5 H105 117.0(25) . . ?
C32 N6 C33 128.3(3) . . ?
C32 N6 H106 112.7(22) . . ?
C33 N6 H106 116.6(22) . . ?
C6 C1 C2 118.2(3) . . ?
C6 C1 N1 118.7(3) . . ?
C2 C1 N1 123.0(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C12 C7 C8 118.2(3) . . ?
C12 C7 N2 119.7(2) . . ?
C8 C7 N2 122.0(2) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 119.0(3) . . ?
C18 C13 N3 122.5(2) . . ?
C14 C13 N3 118.4(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 118.6(3) . . ?
C20 C19 N4 119.6(2) . . ?
C24 C19 N4 121.7(2) . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
N1 C25 N4 120.4(2) . 2_655 ?
N1 C25 N5 120.2(2) . . ?
N4 C25 N5 119.4(2) 2_655 . ?
C31 C26 C27 119.1(3) . . ?
C31 C26 N5 121.3(3) . . ?
C27 C26 N5 119.6(3) . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C26 C31 C30 119.9(3) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N3 C32 N2 120.6(2) . 2_655 ?
N3 C32 N6 120.7(2) . . ?
N2 C32 N6 118.5(2) 2_655 . ?
C38 C33 C34 119.1(3) . . ?
C38 C33 N6 118.3(3) . . ?
C34 C33 N6 122.6(3) . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.5(3) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
Cl1 C39 Cl2 117.2 . . ?
Cl1 C39 H39A 108.0 . . ?
Cl2 C39 H39A 108.0 . . ?
Cl1 C39 H39B 108.0 . . ?
Cl2 C39 H39B 108.0 . . ?
H39A C39 H39B 107.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh N1 2.043(2) . ?
Rh N3 2.049(2) . ?
Rh N4 2.057(2) . ?
Rh N2 2.075(2) . ?
Rh Rh 2.4077(4) 2_655 ?
N1 C25 1.329(3) . ?
N1 C1 1.426(3) . ?
N2 C32 1.339(3) 2_655 ?
N2 C7 1.422(3) . ?
N3 C32 1.324(3) . ?
N3 C13 1.425(3) . ?
N4 C25 1.336(3) 2_655 ?
N4 C19 1.422(3) . ?
N5 C25 1.390(3) . ?
N5 C26 1.409(4) . ?
N5 H105 0.74(3) . ?
N6 C32 1.397(3) . ?
N6 C33 1.413(4) . ?
N6 H106 0.76(3) . ?
C1 C6 1.385(4) . ?
C1 C2 1.387(4) . ?
C2 C3 1.380(4) . ?
C2 H2 0.95 . ?
C3 C4 1.375(5) . ?
C3 H3 0.95 . ?
C4 C5 1.374(5) . ?
C4 H4 0.95 . ?
C5 C6 1.380(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.391(4) . ?
C7 C8 1.401(4) . ?
C8 C9 1.387(4) . ?
C8 H8 0.95 . ?
C9 C10 1.376(5) . ?
C9 H9 0.95 . ?
C10 C11 1.380(5) . ?
C10 H10 0.95 . ?
C11 C12 1.391(4) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C18 1.388(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.95 . ?
C15 C16 1.378(5) . ?
C15 H15 0.95 . ?
C16 C17 1.379(5) . ?
C16 H16 0.95 . ?
C17 C18 1.383(4) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C20 1.389(4) . ?
C19 C24 1.396(4) . ?
C20 C21 1.390(4) . ?
C20 H20 0.95 . ?
C21 C22 1.381(5) . ?
C21 H21 0.95 . ?
C22 C23 1.376(5) . ?
C22 H22 0.95 . ?
C23 C24 1.383(4) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 N4 1.336(3) 2_655 ?
C26 C31 1.373(4) . ?
C26 C27 1.387(4) . ?
C27 C28 1.385(5) . ?
C27 H27 0.95 . ?
C28 C29 1.368(5) . ?
C28 H28 0.95 . ?
C29 C30 1.365(5) . ?
C29 H29 0.95 . ?
C30 C31 1.378(5) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 N2 1.339(3) 2_655 ?
C33 C38 1.378(4) . ?
C33 C34 1.383(4) . ?
C34 C35 1.389(4) . ?
C34 H34 0.95 . ?
C35 C36 1.387(5) . ?
C35 H35 0.95 . ?
C36 C37 1.357(6) . ?
C36 H36 0.95 . ?
C37 C38 1.389(5) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C39 Cl1 1.53 . ?
C39 Cl2 2.01 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
Cl1 Cl1 0.676(5) 2_656 ?
Cl1 C39 1.153(2) 2_656 ?
Cl2 Cl2 0.371(5) 2_656 ?
Cl2 C39 2.140(2) 2_656 ?
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
N3 Rh N1 C25 14.8(15) . . . . ?
N4 Rh N1 C25 108.6(2) . . . . ?
N2 Rh N1 C25 -64.7(2) . . . . ?
Rh Rh N1 C25 21.8(2) 2_655 . . . ?
N3 Rh N1 C1 -154.4(14) . . . . ?
N4 Rh N1 C1 -60.6(2) . . . . ?
N2 Rh N1 C1 126.0(2) . . . . ?
Rh Rh N1 C1 -147.5(2) 2_655 . . . ?
N1 Rh N2 C32 113.4(2) . . . 2_655 ?
N3 Rh N2 C32 -63.3(2) . . . 2_655 ?
N4 Rh N2 C32 13.0(8) . . . 2_655 ?
Rh Rh N2 C32 25.5(2) 2_655 . . 2_655 ?
N1 Rh N2 C7 -66.1(2) . . . . ?
N3 Rh N2 C7 117.2(2) . . . . ?
N4 Rh N2 C7 -166.5(6) . . . . ?
Rh Rh N2 C7 -154.0(2) 2_655 . . . ?
N1 Rh N3 C32 21.1(15) . . . . ?
N4 Rh N3 C32 -72.6(2) . . . . ?
N2 Rh N3 C32 100.8(2) . . . . ?
Rh Rh N3 C32 14.2(2) 2_655 . . . ?
N1 Rh N3 C13 -139.1(14) . . . . ?
N4 Rh N3 C13 127.2(2) . . . . ?
N2 Rh N3 C13 -59.4(2) . . . . ?
Rh Rh N3 C13 -146.0(2) 2_655 . . . ?
N1 Rh N4 C25 -67.6(2) . . . 2_655 ?
N3 Rh N4 C25 109.0(2) . . . 2_655 ?
N2 Rh N4 C25 33.0(8) . . . 2_655 ?
Rh Rh N4 C25 20.5(2) 2_655 . . 2_655 ?
N1 Rh N4 C19 124.6(2) . . . . ?
N3 Rh N4 C19 -58.8(2) . . . . ?
N2 Rh N4 C19 -134.8(7) . . . . ?
Rh Rh N4 C19 -147.3(2) 2_655 . . . ?
C25 N1 C1 C6 137.8(3) . . . . ?
Rh N1 C1 C6 -53.2(3) . . . . ?
C25 N1 C1 C2 -45.7(4) . . . . ?
Rh N1 C1 C2 123.3(3) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
N1 C1 C2 C3 -178.0(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
N1 C1 C6 C5 177.2(3) . . . . ?
C32 N2 C7 C12 140.5(3) 2_655 . . . ?
Rh N2 C7 C12 -40.0(3) . . . . ?
C32 N2 C7 C8 -43.9(4) 2_655 . . . ?
Rh N2 C7 C8 135.6(2) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
N2 C7 C8 C9 -174.8(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C11 C12 C7 0.0(5) . . . . ?
C8 C7 C12 C11 -0.9(4) . . . . ?
N2 C7 C12 C11 174.9(3) . . . . ?
C32 N3 C13 C18 -52.2(4) . . . . ?
Rh N3 C13 C18 107.3(3) . . . . ?
C32 N3 C13 C14 131.7(3) . . . . ?
Rh N3 C13 C14 -68.8(3) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
N3 C13 C14 C15 177.3(3) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C15 C16 C17 C18 1.8(5) . . . . ?
C16 C17 C18 C13 -1.1(5) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
N3 C13 C18 C17 -176.4(3) . . . . ?
C25 N4 C19 C20 132.1(3) 2_655 . . . ?
Rh N4 C19 C20 -60.0(3) . . . . ?
C25 N4 C19 C24 -50.8(4) 2_655 . . . ?
Rh N4 C19 C24 117.0(3) . . . . ?
C24 C19 C20 C21 0.4(4) . . . . ?
N4 C19 C20 C21 177.5(3) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C19 0.8(5) . . . . ?
C20 C19 C24 C23 -0.7(4) . . . . ?
N4 C19 C24 C23 -177.7(3) . . . . ?
C1 N1 C25 N4 157.1(2) . . . 2_655 ?
Rh N1 C25 N4 -11.9(3) . . . 2_655 ?
C1 N1 C25 N5 -21.6(4) . . . . ?
Rh N1 C25 N5 169.4(2) . . . . ?
C26 N5 C25 N1 -46.2(4) . . . . ?
C26 N5 C25 N4 135.1(3) . . . 2_655 ?
C25 N5 C26 C31 -17.3(4) . . . . ?
C25 N5 C26 C27 163.5(3) . . . . ?
C31 C26 C27 C28 0.3(4) . . . . ?
N5 C26 C27 C28 179.5(3) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C28 C29 C30 C31 1.8(6) . . . . ?
C27 C26 C31 C30 0.7(5) . . . . ?
N5 C26 C31 C30 -178.5(3) . . . . ?
C29 C30 C31 C26 -1.8(6) . . . . ?
C13 N3 C32 N2 160.4(2) . . . 2_655 ?
Rh N3 C32 N2 1.8(3) . . . 2_655 ?
C13 N3 C32 N6 -14.8(4) . . . . ?
Rh N3 C32 N6 -173.4(2) . . . . ?
C33 N6 C32 N3 -45.2(4) . . . . ?
C33 N6 C32 N2 139.5(3) . . . 2_655 ?
C32 N6 C33 C38 167.9(3) . . . . ?
C32 N6 C33 C34 -13.0(5) . . . . ?
C38 C33 C34 C35 1.7(4) . . . . ?
N6 C33 C34 C35 -177.4(3) . . . . ?
C33 C34 C35 C36 1.8(5) . . . . ?
C34 C35 C36 C37 -2.0(5) . . . . ?
C35 C36 C37 C38 -1.2(6) . . . . ?
C34 C33 C38 C37 -5.0(4) . . . . ?
N6 C33 C38 C37 174.1(3) . . . . ?
C36 C37 C38 C33 4.8(5) . . . . ?
Cl2 C39 Cl1 Cl1 166.7(8) . . . 2_656 ?
Cl2 C39 Cl1 C39 2.5(4) . . . 2_656 ?
Cl1 C39 Cl2 Cl2 10.5(11) . . . 2_656 ?
Cl1 C39 Cl2 C39 -1.8(3) . . . 2_656 ?
