#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/28/4312817.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_4312817
loop_
_publ_author_name
'Karl M. Kadish'
'Tuan D. Phan'
'Lingamallu Giribabu'
'Eric Van Caemelbecke'
'John L. Bear'
_publ_section_title
;
 Substituent and Isomer Effects on Structural, Spectroscopic, and
 Electrochemical Properties of Dirhodium(III,II) Complexes Containing Four
 Identical Unsymmetrical Bridging Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8663
_journal_page_last               8673
_journal_paper_doi               10.1021/ic034963l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C44 H28 N8 F8 Cl Rh2, 2 C H2 Cl2'
_chemical_formula_sum            'C46 H32 Cl5 F8 N8 Rh2'
_chemical_formula_weight         1231.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.422(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8179(6)
_cell_length_b                   23.5726(12)
_cell_length_c                   15.2275(8)
_cell_measurement_reflns_used    6747
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      1.73
_cell_volume                     4592.8(4)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21271
_diffrn_reflns_theta_full        23.54
_diffrn_reflns_theta_max         23.54
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Magenta
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00001(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+14.8172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                5460
_reflns_number_total             7010
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic034963lsi20030917_093758.cif
_cod_data_source_block           k810
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C46 H32 N8 F8 Cl5 Rh2'
_cod_database_code               4312817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Rh1 Rh 0.38486(2) 0.397388(13) 0.23445(2) 0.02129(12) Uani 1 1 d . . .
Rh2 Rh 0.23167(2) 0.399871(13) 0.31985(2) 0.02179(12) Uani 1 1 d . . .
Cl1 Cl 0.53752(8) 0.39417(5) 0.14573(7) 0.0324(3) Uani 1 1 d . . .
F1 F 0.2452(3) 0.57364(13) 0.2512(2) 0.0565(8) Uani 1 1 d . . .
F2 F 0.1642(3) 0.47679(13) 0.5075(2) 0.0552(8) Uani 1 1 d . . .
F3 F 0.0811(2) 0.35920(14) 0.0733(2) 0.0587(9) Uani 1 1 d . . .
F4 F -0.0015(2) 0.46620(16) 0.3181(2) 0.0624(9) Uani 1 1 d . . .
F5 F 0.3059(2) 0.21433(12) 0.3228(2) 0.0483(7) Uani 1 1 d . . .
F6 F 0.0359(2) 0.34169(13) 0.3796(2) 0.0519(8) Uani 1 1 d . . .
F7 F 0.6306(2) 0.37209(13) 0.4217(2) 0.0477(7) Uani 1 1 d . . .
F8 F 0.4706(2) 0.25254(13) 0.2053(2) 0.0546(8) Uani 1 1 d . . .
N1 N 0.4455(3) 0.46185(14) 0.3129(2) 0.0256(8) Uani 1 1 d . . .
N2 N 0.2768(3) 0.47887(14) 0.3553(2) 0.0274(8) Uani 1 1 d . . .
N3 N 0.3074(3) 0.45435(14) 0.1516(2) 0.0262(8) Uani 1 1 d . . .
N4 N 0.1520(3) 0.42783(15) 0.2123(2) 0.0270(8) Uani 1 1 d . . .
N5 N 0.3074(3) 0.33399(14) 0.1643(2) 0.0250(8) Uani 1 1 d . . .
N6 N 0.2051(3) 0.31851(14) 0.2831(2) 0.0254(8) Uani 1 1 d . . .
N7 N 0.3195(3) 0.36390(14) 0.4220(2) 0.0256(8) Uani 1 1 d . . .
N8 N 0.4467(3) 0.34022(15) 0.3254(2) 0.0266(8) Uani 1 1 d . . .
C1 C 0.5494(3) 0.4734(2) 0.3199(3) 0.0333(11) Uani 1 1 d . . .
H1 H 0.5947 0.4504 0.2891 0.040 Uiso 1 1 calc R . .
C2 C 0.5912(4) 0.5170(2) 0.3697(3) 0.0401(12) Uani 1 1 d . . .
H2 H 0.6636 0.5236 0.3738 0.048 Uiso 1 1 calc R . .
C3 C 0.5236(4) 0.5516(2) 0.4142(3) 0.0414(12) Uani 1 1 d . . .
H3 H 0.5502 0.5820 0.4486 0.050 Uiso 1 1 calc R . .
C4 C 0.4195(4) 0.5411(2) 0.4075(3) 0.0356(11) Uani 1 1 d . . .
H4 H 0.3736 0.5650 0.4360 0.043 Uiso 1 1 calc R . .
C5 C 0.3795(3) 0.49435(18) 0.3577(3) 0.0260(9) Uani 1 1 d . . .
C6 C 0.2059(3) 0.52238(19) 0.3770(3) 0.0312(10) Uani 1 1 d . . .
C7 C 0.1901(4) 0.5702(2) 0.3248(3) 0.0412(12) Uani 1 1 d . . .
C8 C 0.1231(5) 0.6133(2) 0.3438(4) 0.0549(15) Uani 1 1 d . . .
H8 H 0.1148 0.6449 0.3063 0.066 Uiso 1 1 calc R . .
C9 C 0.0686(5) 0.6095(2) 0.4180(4) 0.0574(16) Uani 1 1 d . . .
H9 H 0.0216 0.6386 0.4310 0.069 Uiso 1 1 calc R . .
C10 C 0.0815(4) 0.5640(2) 0.4736(4) 0.0529(15) Uani 1 1 d . . .
H10 H 0.0448 0.5617 0.5252 0.063 Uiso 1 1 calc R . .
C11 C 0.1497(4) 0.5217(2) 0.4520(3) 0.0386(11) Uani 1 1 d . . .
C12 C 0.3584(4) 0.48693(19) 0.0942(3) 0.0355(11) Uani 1 1 d . . .
H12 H 0.4318 0.4872 0.0986 0.043 Uiso 1 1 calc R . .
C13 C 0.3082(4) 0.5192(2) 0.0304(3) 0.0444(13) Uani 1 1 d . . .
H13 H 0.3463 0.5412 -0.0081 0.053 Uiso 1 1 calc R . .
C14 C 0.1995(4) 0.5189(2) 0.0234(4) 0.0496(14) Uani 1 1 d . . .
H14 H 0.1632 0.5399 -0.0211 0.060 Uiso 1 1 calc R . .
C15 C 0.1460(4) 0.4880(2) 0.0817(3) 0.0417(12) Uani 1 1 d . . .
H15 H 0.0726 0.4879 0.0775 0.050 Uiso 1 1 calc R . .
C16 C 0.2005(3) 0.45615(18) 0.1480(3) 0.0281(10) Uani 1 1 d . . .
C17 C 0.0452(3) 0.41422(19) 0.1960(3) 0.0307(10) Uani 1 1 d . . .
C18 C 0.0096(4) 0.3785(2) 0.1274(3) 0.0402(12) Uani 1 1 d . . .
C19 C -0.0935(4) 0.3631(2) 0.1124(4) 0.0546(16) Uani 1 1 d . . .
H19 H -0.1138 0.3390 0.0653 0.065 Uiso 1 1 calc R . .
C20 C -0.1660(4) 0.3834(3) 0.1666(5) 0.0613(18) Uani 1 1 d . . .
H20 H -0.2368 0.3737 0.1563 0.074 Uiso 1 1 calc R . .
C21 C -0.1354(4) 0.4183(3) 0.2369(4) 0.0599(17) Uani 1 1 d . . .
H21 H -0.1847 0.4319 0.2750 0.072 Uiso 1 1 calc R . .
C22 C -0.0317(4) 0.4324(2) 0.2497(4) 0.0450(13) Uani 1 1 d . . .
C23 C 0.3281(4) 0.3232(2) 0.0797(3) 0.0344(11) Uani 1 1 d . . .
H23 H 0.3725 0.3481 0.0513 0.041 Uiso 1 1 calc R . .
C24 C 0.2870(4) 0.2775(2) 0.0337(3) 0.0410(12) Uani 1 1 d . . .
H24 H 0.3020 0.2715 -0.0252 0.049 Uiso 1 1 calc R . .
C25 C 0.2228(4) 0.2403(2) 0.0763(3) 0.0390(12) Uani 1 1 d . . .
H25 H 0.1967 0.2077 0.0472 0.047 Uiso 1 1 calc R . .
C26 C 0.1978(4) 0.25137(19) 0.1601(3) 0.0331(10) Uani 1 1 d . . .
H26 H 0.1539 0.2264 0.1889 0.040 Uiso 1 1 calc R . .
C27 C 0.2379(3) 0.30030(18) 0.2041(3) 0.0275(10) Uani 1 1 d . . .
C28 C 0.1695(3) 0.27922(18) 0.3440(3) 0.0288(10) Uani 1 1 d . . .
C29 C 0.2205(4) 0.2283(2) 0.3668(3) 0.0374(11) Uani 1 1 d . . .
C30 C 0.1908(5) 0.1928(2) 0.4325(4) 0.0531(15) Uani 1 1 d . . .
H30 H 0.2274 0.1589 0.4450 0.064 Uiso 1 1 calc R . .
C31 C 0.1063(5) 0.2077(3) 0.4801(4) 0.0570(16) Uani 1 1 d . . .
H31 H 0.0849 0.1838 0.5251 0.068 Uiso 1 1 calc R . .
C32 C 0.0537(5) 0.2573(2) 0.4618(4) 0.0500(14) Uani 1 1 d . . .
H32 H -0.0036 0.2678 0.4940 0.060 Uiso 1 1 calc R . .
C33 C 0.0860(4) 0.2915(2) 0.3956(3) 0.0384(11) Uani 1 1 d . . .
C34 C 0.2768(4) 0.35876(19) 0.5011(3) 0.0318(10) Uani 1 1 d . . .
H34 H 0.2157 0.3793 0.5107 0.038 Uiso 1 1 calc R . .
C35 C 0.3182(4) 0.3252(2) 0.5671(3) 0.0391(12) Uani 1 1 d . . .
H35 H 0.2882 0.3238 0.6219 0.047 Uiso 1 1 calc R . .
C36 C 0.4067(4) 0.2929(2) 0.5509(3) 0.0389(12) Uani 1 1 d . . .
H36 H 0.4355 0.2684 0.5946 0.047 Uiso 1 1 calc R . .
C37 C 0.4509(4) 0.29683(19) 0.4723(3) 0.0342(11) Uani 1 1 d . . .
H37 H 0.5102 0.2749 0.4617 0.041 Uiso 1 1 calc R . .
C38 C 0.4076(3) 0.33435(18) 0.4052(3) 0.0269(10) Uani 1 1 d . . .
C39 C 0.5453(4) 0.31460(19) 0.3137(3) 0.0317(10) Uani 1 1 d . . .
C40 C 0.6373(4) 0.3315(2) 0.3591(3) 0.0367(11) Uani 1 1 d . . .
C41 C 0.7338(4) 0.3090(2) 0.3441(4) 0.0499(14) Uani 1 1 d . . .
H41 H 0.7942 0.3219 0.3761 0.060 Uiso 1 1 calc R . .
C42 C 0.7401(5) 0.2671(3) 0.2812(4) 0.0604(17) Uani 1 1 d . . .
H42 H 0.8053 0.2511 0.2705 0.073 Uiso 1 1 calc R . .
C43 C 0.6514(5) 0.2486(3) 0.2339(4) 0.0585(16) Uani 1 1 d . . .
H43 H 0.6558 0.2206 0.1903 0.070 Uiso 1 1 calc R . .
C44 C 0.5568(4) 0.2716(2) 0.2516(3) 0.0407(12) Uani 1 1 d . . .
C45 C 0.5038(7) 0.3983(3) 0.8175(5) 0.081(2) Uani 1 1 d . . .
H45A H 0.5761 0.3967 0.8422 0.097 Uiso 1 1 calc R . .
H45B H 0.5001 0.4279 0.7723 0.097 Uiso 1 1 calc R . .
Cl2 Cl 0.47353(19) 0.33381(10) 0.76772(16) 0.1042(7) Uani 1 1 d . . .
Cl3 Cl 0.4254(2) 0.41698(13) 0.89838(17) 0.1211(9) Uani 1 1 d . . .
C46 C 0.8497(5) 0.6090(12) 0.1387(6) 0.073(6) Uiso 0.40 1 d PG A 1
H46A H 0.8275 0.5801 0.0973 0.087 Uiso 0.40 1 d PG A 1
H46B H 0.8144 0.6435 0.1215 0.087 Uiso 0.40 1 d PG A 1
Cl4 Cl 0.9846(5) 0.6190(4) 0.1346(5) 0.1181(18) Uiso 0.40 1 d PG A 1
Cl5 Cl 0.8135(6) 0.5893(4) 0.2435(6) 0.1181(18) Uiso 0.40 1 d PG A 1
C47 C 0.8601(9) 0.6206(13) 0.1313(16) 0.089(12) Uiso 0.30 1 d PG B 2
H47A H 0.8419 0.6017 0.0767 0.107 Uiso 0.30 1 d PG B 2
H47B H 0.8112 0.6510 0.1375 0.107 Uiso 0.30 1 d PG B 2
Cl6 Cl 0.9859(6) 0.6490(3) 0.1275(5) 0.090(2) Uiso 0.30 1 d PG B 2
Cl7 Cl 0.8495(8) 0.5727(4) 0.2181(7) 0.120 Uiso 0.30 1 d PG B 2
C48 C 0.8696(13) 0.5544(7) 0.1747(10) 0.078(7) Uiso 0.30 1 d PG C 3
H48A H 0.8820 0.5148 0.1861 0.093 Uiso 0.30 1 d PG C 3
H48B H 0.8117 0.5573 0.1319 0.093 Uiso 0.30 1 d PG C 3
Cl8 Cl 0.9805(6) 0.5840(4) 0.1312(5) 0.106(2) Uiso 0.30 1 d PG C 3
Cl9 Cl 0.8366(7) 0.5876(5) 0.2720(6) 0.106(2) Uiso 0.30 1 d PG C 3
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'
F F 0.0171 0.0103 '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
N3 Rh1 N1 91.47(14) . . ?
N3 Rh1 N5 87.44(14) . . ?
N1 Rh1 N5 172.83(13) . . ?
N3 Rh1 N8 173.25(13) . . ?
N1 Rh1 N8 88.61(14) . . ?
N5 Rh1 N8 91.64(14) . . ?
N3 Rh1 Rh2 86.33(10) . . ?
N1 Rh1 Rh2 87.73(10) . . ?
N5 Rh1 Rh2 85.13(10) . . ?
N8 Rh1 Rh2 86.93(10) . . ?
N3 Rh1 Cl1 93.13(10) . . ?
N1 Rh1 Cl1 93.27(10) . . ?
N5 Rh1 Cl1 93.87(10) . . ?
N8 Rh1 Cl1 93.60(10) . . ?
Rh2 Rh1 Cl1 178.88(3) . . ?
N4 Rh2 N2 92.27(14) . . ?
N4 Rh2 N6 90.95(14) . . ?
N2 Rh2 N6 173.01(14) . . ?
N4 Rh2 N7 173.58(14) . . ?
N2 Rh2 N7 92.47(14) . . ?
N6 Rh2 N7 83.88(14) . . ?
N4 Rh2 Rh1 87.64(10) . . ?
N2 Rh2 Rh1 86.39(10) . . ?
N6 Rh2 Rh1 87.55(10) . . ?
N7 Rh2 Rh1 88.33(10) . . ?
C5 N1 C1 119.1(4) . . ?
C5 N1 Rh1 119.0(3) . . ?
C1 N1 Rh1 121.9(3) . . ?
C5 N2 C6 115.5(3) . . ?
C5 N2 Rh2 121.0(3) . . ?
C6 N2 Rh2 123.5(3) . . ?
C12 N3 C16 118.3(4) . . ?
C12 N3 Rh1 122.0(3) . . ?
C16 N3 Rh1 119.4(3) . . ?
C16 N4 C17 117.6(4) . . ?
C16 N4 Rh2 121.2(3) . . ?
C17 N4 Rh2 120.9(3) . . ?
C23 N5 C27 119.0(4) . . ?
C23 N5 Rh1 121.0(3) . . ?
C27 N5 Rh1 120.0(3) . . ?
C27 N6 C28 120.2(4) . . ?
C27 N6 Rh2 119.1(3) . . ?
C28 N6 Rh2 119.9(3) . . ?
C34 N7 C38 120.2(4) . . ?
C34 N7 Rh2 118.5(3) . . ?
C38 N7 Rh2 119.5(3) . . ?
C38 N8 C39 116.8(4) . . ?
C38 N8 Rh1 121.6(3) . . ?
C39 N8 Rh1 120.2(3) . . ?
N1 C1 C2 122.9(4) . . ?
C1 C2 C3 118.4(4) . . ?
C4 C3 C2 119.7(4) . . ?
C3 C4 C5 120.3(5) . . ?
N1 C5 N2 117.7(4) . . ?
N1 C5 C4 119.5(4) . . ?
N2 C5 C4 122.7(4) . . ?
C11 C6 C7 114.6(4) . . ?
C11 C6 N2 123.6(4) . . ?
C7 C6 N2 121.7(4) . . ?
F1 C7 C8 119.4(5) . . ?
F1 C7 C6 117.1(4) . . ?
C8 C7 C6 123.5(5) . . ?
C9 C8 C7 118.9(5) . . ?
C8 C9 C10 120.9(5) . . ?
C9 C10 C11 118.2(5) . . ?
F2 C11 C10 118.6(5) . . ?
F2 C11 C6 117.6(4) . . ?
C10 C11 C6 123.8(5) . . ?
N3 C12 C13 123.2(5) . . ?
C12 C13 C14 118.6(5) . . ?
C15 C14 C13 119.5(5) . . ?
C14 C15 C16 120.2(5) . . ?
N4 C16 N3 117.0(4) . . ?
N4 C16 C15 123.1(4) . . ?
N3 C16 C15 119.9(4) . . ?
C22 C17 C18 114.6(4) . . ?
C22 C17 N4 122.7(4) . . ?
C18 C17 N4 122.5(4) . . ?
F3 C18 C19 119.4(5) . . ?
F3 C18 C17 117.2(4) . . ?
C19 C18 C17 123.4(5) . . ?
C20 C19 C18 119.3(6) . . ?
C19 C20 C21 120.2(5) . . ?
C22 C21 C20 118.7(6) . . ?
F4 C22 C21 118.9(5) . . ?
F4 C22 C17 117.3(4) . . ?
C21 C22 C17 123.9(6) . . ?
N5 C23 C24 122.8(5) . . ?
C23 C24 C25 118.5(5) . . ?
C26 C25 C24 119.8(4) . . ?
C25 C26 C27 120.1(4) . . ?
N6 C27 N5 116.9(4) . . ?
N6 C27 C26 123.4(4) . . ?
N5 C27 C26 119.5(4) . . ?
C33 C28 C29 113.7(4) . . ?
C33 C28 N6 121.6(4) . . ?
C29 C28 N6 124.3(4) . . ?
F5 C29 C30 118.5(5) . . ?
F5 C29 C28 117.6(4) . . ?
C30 C29 C28 123.8(5) . . ?
C29 C30 C31 119.0(5) . . ?
C32 C31 C30 120.1(5) . . ?
C31 C32 C33 119.0(5) . . ?
F6 C33 C32 118.9(5) . . ?
F6 C33 C28 116.7(4) . . ?
C32 C33 C28 124.4(5) . . ?
N7 C34 C35 123.2(4) . . ?
C34 C35 C36 118.0(4) . . ?
C37 C36 C35 120.2(4) . . ?
C36 C37 C38 120.3(4) . . ?
N8 C38 N7 118.2(4) . . ?
N8 C38 C37 123.7(4) . . ?
N7 C38 C37 118.1(4) . . ?
C40 C39 C44 115.0(4) . . ?
C40 C39 N8 123.4(4) . . ?
C44 C39 N8 121.5(4) . . ?
F7 C40 C41 118.8(5) . . ?
F7 C40 C39 117.7(4) . . ?
C41 C40 C39 123.5(5) . . ?
C40 C41 C42 118.7(5) . . ?
C43 C42 C41 120.5(5) . . ?
C44 C43 C42 118.9(6) . . ?
F8 C44 C43 118.1(5) . . ?
F8 C44 C39 118.6(4) . . ?
C43 C44 C39 123.4(5) . . ?
Cl3 C45 Cl2 114.8(5) . . ?
Cl4 C46 Cl5 112.6 . . ?
Cl7 C47 Cl6 112.6 . . ?
Cl9 C48 Cl8 112.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N3 2.057(3) . ?
Rh1 N1 2.057(3) . ?
Rh1 N5 2.058(3) . ?
Rh1 N8 2.057(3) . ?
Rh1 Rh2 2.4197(4) . ?
Rh1 Cl1 2.4446(11) . ?
Rh2 N4 1.990(3) . ?
Rh2 N2 2.014(3) . ?
Rh2 N6 2.021(3) . ?
Rh2 N7 2.049(3) . ?
F1 C7 1.362(6) . ?
F2 C11 1.360(6) . ?
F3 C18 1.347(6) . ?
F4 C22 1.349(6) . ?
F5 C29 1.358(6) . ?
F6 C33 1.360(6) . ?
F7 C40 1.357(6) . ?
F8 C44 1.351(6) . ?
N1 C5 1.354(6) . ?
N1 C1 1.358(6) . ?
N2 C5 1.365(5) . ?
N2 C6 1.422(6) . ?
N3 C12 1.361(6) . ?
N3 C16 1.368(6) . ?
N4 C16 1.365(6) . ?
N4 C17 1.413(6) . ?
N5 C23 1.354(6) . ?
N5 C27 1.364(6) . ?
N6 C27 1.366(6) . ?
N6 C28 1.406(6) . ?
N7 C34 1.358(6) . ?
N7 C38 1.363(6) . ?
N8 C38 1.349(6) . ?
N8 C39 1.422(6) . ?
C1 C2 1.368(7) . ?
C2 C3 1.393(7) . ?
C3 C4 1.355(7) . ?
C4 C5 1.416(6) . ?
C6 C11 1.385(7) . ?
C6 C7 1.387(7) . ?
C7 C8 1.373(7) . ?
C8 C9 1.366(9) . ?
C9 C10 1.371(9) . ?
C10 C11 1.381(7) . ?
C12 C13 1.364(7) . ?
C13 C14 1.391(7) . ?
C14 C15 1.364(7) . ?
C15 C16 1.410(6) . ?
C17 C22 1.386(7) . ?
C17 C18 1.397(7) . ?
C18 C19 1.375(7) . ?
C19 C20 1.367(9) . ?
C20 C21 1.387(10) . ?
C21 C22 1.374(7) . ?
C23 C24 1.373(7) . ?
C24 C25 1.389(7) . ?
C25 C26 1.360(7) . ?
C26 C27 1.415(6) . ?
C28 C33 1.396(7) . ?
C28 C29 1.401(7) . ?
C29 C30 1.376(7) . ?
C30 C31 1.385(9) . ?
C31 C32 1.371(9) . ?
C32 C33 1.373(7) . ?
C34 C35 1.361(7) . ?
C35 C36 1.401(7) . ?
C36 C37 1.358(7) . ?
C37 C38 1.438(6) . ?
C39 C40 1.389(7) . ?
C39 C44 1.399(7) . ?
C40 C41 1.377(7) . ?
C41 C42 1.382(9) . ?
C42 C43 1.380(9) . ?
C43 C44 1.370(7) . ?
C45 Cl3 1.695(8) . ?
C45 Cl2 1.731(8) . ?
C46 Cl4 1.7499 . ?
C46 Cl5 1.7500 . ?
C47 Cl7 1.7501 . ?
C47 Cl6 1.7502 . ?
C48 Cl9 1.7499 . ?
C48 Cl8 1.7501 . ?
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 Rh1 Rh2 N4 21.33(14) . . . . ?
N1 Rh1 Rh2 N4 112.95(14) . . . . ?
N5 Rh1 Rh2 N4 -66.41(14) . . . . ?
N8 Rh1 Rh2 N4 -158.32(14) . . . . ?
Cl1 Rh1 Rh2 N4 -40.0(16) . . . . ?
N3 Rh1 Rh2 N2 -71.10(14) . . . . ?
N1 Rh1 Rh2 N2 20.53(14) . . . . ?
N5 Rh1 Rh2 N2 -158.83(14) . . . . ?
N8 Rh1 Rh2 N2 109.26(14) . . . . ?
Cl1 Rh1 Rh2 N2 -132.4(16) . . . . ?
N3 Rh1 Rh2 N6 112.38(14) . . . . ?
N1 Rh1 Rh2 N6 -155.99(14) . . . . ?
N5 Rh1 Rh2 N6 24.64(14) . . . . ?
N8 Rh1 Rh2 N6 -67.27(14) . . . . ?
Cl1 Rh1 Rh2 N6 51.1(16) . . . . ?
N3 Rh1 Rh2 N7 -163.67(14) . . . . ?
N1 Rh1 Rh2 N7 -72.05(13) . . . . ?
N5 Rh1 Rh2 N7 108.59(13) . . . . ?
N8 Rh1 Rh2 N7 16.68(14) . . . . ?
Cl1 Rh1 Rh2 N7 135.0(16) . . . . ?
N3 Rh1 N1 C5 65.3(3) . . . . ?
N5 Rh1 N1 C5 -15.9(12) . . . . ?
N8 Rh1 N1 C5 -108.0(3) . . . . ?
Rh2 Rh1 N1 C5 -21.0(3) . . . . ?
Cl1 Rh1 N1 C5 158.5(3) . . . . ?
N3 Rh1 N1 C1 -113.5(3) . . . . ?
N5 Rh1 N1 C1 165.3(10) . . . . ?
N8 Rh1 N1 C1 73.2(3) . . . . ?
Rh2 Rh1 N1 C1 160.2(3) . . . . ?
Cl1 Rh1 N1 C1 -20.3(3) . . . . ?
N4 Rh2 N2 C5 -114.9(3) . . . . ?
N6 Rh2 N2 C5 2.5(13) . . . . ?
N7 Rh2 N2 C5 60.8(3) . . . . ?
Rh1 Rh2 N2 C5 -27.4(3) . . . . ?
N4 Rh2 N2 C6 63.4(3) . . . . ?
N6 Rh2 N2 C6 -179(31) . . . . ?
N7 Rh2 N2 C6 -120.9(3) . . . . ?
Rh1 Rh2 N2 C6 150.9(3) . . . . ?
N1 Rh1 N3 C12 73.8(3) . . . . ?
N5 Rh1 N3 C12 -113.3(3) . . . . ?
N8 Rh1 N3 C12 164.4(10) . . . . ?
Rh2 Rh1 N3 C12 161.4(3) . . . . ?
Cl1 Rh1 N3 C12 -19.5(3) . . . . ?
N1 Rh1 N3 C16 -112.3(3) . . . . ?
N5 Rh1 N3 C16 60.6(3) . . . . ?
N8 Rh1 N3 C16 -21.7(13) . . . . ?
Rh2 Rh1 N3 C16 -24.7(3) . . . . ?
Cl1 Rh1 N3 C16 154.3(3) . . . . ?
N2 Rh2 N4 C16 60.8(3) . . . . ?
N6 Rh2 N4 C16 -113.0(3) . . . . ?
N7 Rh2 N4 C16 -76.7(13) . . . . ?
Rh1 Rh2 N4 C16 -25.5(3) . . . . ?
N2 Rh2 N4 C17 -125.4(3) . . . . ?
N6 Rh2 N4 C17 60.8(3) . . . . ?
N7 Rh2 N4 C17 97.1(13) . . . . ?
Rh1 Rh2 N4 C17 148.3(3) . . . . ?
N3 Rh1 N5 C23 67.9(3) . . . . ?
N1 Rh1 N5 C23 149.3(10) . . . . ?
N8 Rh1 N5 C23 -118.8(3) . . . . ?
Rh2 Rh1 N5 C23 154.4(3) . . . . ?
Cl1 Rh1 N5 C23 -25.1(3) . . . . ?
N3 Rh1 N5 C27 -115.4(3) . . . . ?
N1 Rh1 N5 C27 -34.0(12) . . . . ?
N8 Rh1 N5 C27 57.9(3) . . . . ?
Rh2 Rh1 N5 C27 -28.8(3) . . . . ?
Cl1 Rh1 N5 C27 151.7(3) . . . . ?
N4 Rh2 N6 C27 58.3(3) . . . . ?
N2 Rh2 N6 C27 -59.1(13) . . . . ?
N7 Rh2 N6 C27 -117.8(3) . . . . ?
Rh1 Rh2 N6 C27 -29.3(3) . . . . ?
N4 Rh2 N6 C28 -132.2(3) . . . . ?
N2 Rh2 N6 C28 110.4(11) . . . . ?
N7 Rh2 N6 C28 51.6(3) . . . . ?
Rh1 Rh2 N6 C28 140.2(3) . . . . ?
N4 Rh2 N7 C34 -135.8(12) . . . . ?
N2 Rh2 N7 C34 86.7(3) . . . . ?
N6 Rh2 N7 C34 -99.3(3) . . . . ?
Rh1 Rh2 N7 C34 173.0(3) . . . . ?
N4 Rh2 N7 C38 29.2(14) . . . . ?
N2 Rh2 N7 C38 -108.3(3) . . . . ?
N6 Rh2 N7 C38 65.7(3) . . . . ?
Rh1 Rh2 N7 C38 -22.0(3) . . . . ?
N3 Rh1 N8 C38 -20.5(13) . . . . ?
N1 Rh1 N8 C38 70.3(3) . . . . ?
N5 Rh1 N8 C38 -102.5(3) . . . . ?
Rh2 Rh1 N8 C38 -17.5(3) . . . . ?
Cl1 Rh1 N8 C38 163.5(3) . . . . ?
N3 Rh1 N8 C39 173.1(10) . . . . ?
N1 Rh1 N8 C39 -96.1(3) . . . . ?
N5 Rh1 N8 C39 91.1(3) . . . . ?
Rh2 Rh1 N8 C39 176.1(3) . . . . ?
Cl1 Rh1 N8 C39 -2.9(3) . . . . ?
C5 N1 C1 C2 -0.7(7) . . . . ?
Rh1 N1 C1 C2 178.1(4) . . . . ?
N1 C1 C2 C3 -1.0(7) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C2 C3 C4 C5 1.8(7) . . . . ?
C1 N1 C5 N2 -174.7(4) . . . . ?
Rh1 N1 C5 N2 6.5(5) . . . . ?
C1 N1 C5 C4 2.8(6) . . . . ?
Rh1 N1 C5 C4 -176.0(3) . . . . ?
C6 N2 C5 N1 -160.0(4) . . . . ?
Rh2 N2 C5 N1 18.4(5) . . . . ?
C6 N2 C5 C4 22.5(6) . . . . ?
Rh2 N2 C5 C4 -159.1(3) . . . . ?
C3 C4 C5 N1 -3.5(7) . . . . ?
C3 C4 C5 N2 173.9(4) . . . . ?
C5 N2 C6 C11 -112.8(5) . . . . ?
Rh2 N2 C6 C11 68.9(5) . . . . ?
C5 N2 C6 C7 65.3(6) . . . . ?
Rh2 N2 C6 C7 -113.0(4) . . . . ?
C11 C6 C7 F1 178.6(4) . . . . ?
N2 C6 C7 F1 0.3(7) . . . . ?
C11 C6 C7 C8 -1.2(8) . . . . ?
N2 C6 C7 C8 -179.5(5) . . . . ?
F1 C7 C8 C9 -179.7(5) . . . . ?
C6 C7 C8 C9 0.1(9) . . . . ?
C7 C8 C9 C10 1.0(10) . . . . ?
C8 C9 C10 C11 -1.0(9) . . . . ?
C9 C10 C11 F2 179.0(5) . . . . ?
C9 C10 C11 C6 -0.2(8) . . . . ?
C7 C6 C11 F2 -178.0(4) . . . . ?
N2 C6 C11 F2 0.3(7) . . . . ?
C7 C6 C11 C10 1.2(7) . . . . ?
N2 C6 C11 C10 179.5(5) . . . . ?
C16 N3 C12 C13 -3.2(7) . . . . ?
Rh1 N3 C12 C13 170.7(4) . . . . ?
N3 C12 C13 C14 0.0(8) . . . . ?
C12 C13 C14 C15 1.9(8) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C17 N4 C16 N3 -161.0(4) . . . . ?
Rh2 N4 C16 N3 13.0(5) . . . . ?
C17 N4 C16 C15 21.3(6) . . . . ?
Rh2 N4 C16 C15 -164.7(4) . . . . ?
C12 N3 C16 N4 -173.2(4) . . . . ?
Rh1 N3 C16 N4 12.7(5) . . . . ?
C12 N3 C16 C15 4.6(6) . . . . ?
Rh1 N3 C16 C15 -169.5(3) . . . . ?
C14 C15 C16 N4 174.8(5) . . . . ?
C14 C15 C16 N3 -2.8(7) . . . . ?
C16 N4 C17 C22 -121.7(5) . . . . ?
Rh2 N4 C17 C22 64.3(5) . . . . ?
C16 N4 C17 C18 62.2(6) . . . . ?
Rh2 N4 C17 C18 -111.8(4) . . . . ?
C22 C17 C18 F3 -179.6(4) . . . . ?
N4 C17 C18 F3 -3.2(7) . . . . ?
C22 C17 C18 C19 1.2(7) . . . . ?
N4 C17 C18 C19 177.6(4) . . . . ?
F3 C18 C19 C20 -179.2(5) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 C22 0.9(9) . . . . ?
C20 C21 C22 F4 -179.8(5) . . . . ?
C20 C21 C22 C17 0.4(9) . . . . ?
C18 C17 C22 F4 178.8(4) . . . . ?
N4 C17 C22 F4 2.4(7) . . . . ?
C18 C17 C22 C21 -1.4(8) . . . . ?
N4 C17 C22 C21 -177.8(5) . . . . ?
C27 N5 C23 C24 -4.2(7) . . . . ?
Rh1 N5 C23 C24 172.6(4) . . . . ?
N5 C23 C24 C25 -1.0(7) . . . . ?
C23 C24 C25 C26 3.3(7) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C28 N6 C27 N5 -154.6(4) . . . . ?
Rh2 N6 C27 N5 14.8(5) . . . . ?
C28 N6 C27 C26 30.1(6) . . . . ?
Rh2 N6 C27 C26 -160.5(3) . . . . ?
C23 N5 C27 N6 -168.5(4) . . . . ?
Rh1 N5 C27 N6 14.7(5) . . . . ?
C23 N5 C27 C26 7.0(6) . . . . ?
Rh1 N5 C27 C26 -169.8(3) . . . . ?
C25 C26 C27 N6 170.5(4) . . . . ?
C25 C26 C27 N5 -4.7(7) . . . . ?
C27 N6 C28 C33 -142.5(4) . . . . ?
Rh2 N6 C28 C33 48.2(5) . . . . ?
C27 N6 C28 C29 45.8(6) . . . . ?
Rh2 N6 C28 C29 -123.6(4) . . . . ?
C33 C28 C29 F5 -176.8(4) . . . . ?
N6 C28 C29 F5 -4.5(6) . . . . ?
C33 C28 C29 C30 1.1(7) . . . . ?
N6 C28 C29 C30 173.4(4) . . . . ?
F5 C29 C30 C31 177.5(5) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C30 C31 C32 C33 0.3(8) . . . . ?
C31 C32 C33 F6 -177.8(5) . . . . ?
C31 C32 C33 C28 0.5(8) . . . . ?
C29 C28 C33 F6 177.2(4) . . . . ?
N6 C28 C33 F6 4.6(6) . . . . ?
C29 C28 C33 C32 -1.2(7) . . . . ?
N6 C28 C33 C32 -173.7(5) . . . . ?
C38 N7 C34 C35 0.6(6) . . . . ?
Rh2 N7 C34 C35 165.5(4) . . . . ?
N7 C34 C35 C36 -2.6(7) . . . . ?
C34 C35 C36 C37 2.1(7) . . . . ?
C35 C36 C37 C38 0.2(7) . . . . ?
C39 N8 C38 N7 172.4(4) . . . . ?
Rh1 N8 C38 N7 5.6(5) . . . . ?
C39 N8 C38 C37 -10.4(6) . . . . ?
Rh1 N8 C38 C37 -177.2(3) . . . . ?
C34 N7 C38 N8 179.3(4) . . . . ?
Rh2 N7 C38 N8 14.5(5) . . . . ?
C34 N7 C38 C37 1.9(6) . . . . ?
Rh2 N7 C38 C37 -162.9(3) . . . . ?
C36 C37 C38 N8 -179.5(4) . . . . ?
C36 C37 C38 N7 -2.3(6) . . . . ?
C38 N8 C39 C40 -64.9(6) . . . . ?
Rh1 N8 C39 C40 102.1(4) . . . . ?
C38 N8 C39 C44 118.1(5) . . . . ?
Rh1 N8 C39 C44 -74.9(5) . . . . ?
C44 C39 C40 F7 -178.4(4) . . . . ?
N8 C39 C40 F7 4.4(7) . . . . ?
C44 C39 C40 C41 1.2(7) . . . . ?
N8 C39 C40 C41 -176.1(4) . . . . ?
F7 C40 C41 C42 179.1(5) . . . . ?
C39 C40 C41 C42 -0.5(8) . . . . ?
C40 C41 C42 C43 0.5(8) . . . . ?
C41 C42 C43 C44 -1.3(9) . . . . ?
C42 C43 C44 F8 -179.4(5) . . . . ?
C42 C43 C44 C39 2.1(9) . . . . ?
C40 C39 C44 F8 179.5(4) . . . . ?
N8 C39 C44 F8 -3.3(7) . . . . ?
C40 C39 C44 C43 -2.0(7) . . . . ?
N8 C39 C44 C43 175.3(5) . . . . ?
