#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/28/4312818.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_4312818
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 H16 N8 F20 Cl Rh2, 2 C H2 Cl2'
_chemical_formula_sum            'C46 H20 Cl5 F20 N8 Rh2'
_chemical_formula_weight         1447.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.025(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3722(8)
_cell_length_b                   14.0987(7)
_cell_length_c                   26.2826(14)
_cell_measurement_reflns_used    5591
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      1.81
_cell_volume                     5474.8(5)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25376
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.7333
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark carmine'
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Flat column'
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00023(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         8060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+16.3367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                5613
_reflns_number_total             8490
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic034963lsi20030917_093812.cif
_cod_data_source_block           k819
_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 H20 N8 F20 Cl5 Rh2'
_cod_database_code               4312818
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.34400(3) 0.36139(3) 0.234824(15) 0.03281(14) Uani 1 1 d . . .
Rh2 Rh 0.32281(3) 0.49384(3) 0.174351(15) 0.03257(14) Uani 1 1 d . . .
Cl1 Cl 0.35957(10) 0.22647(10) 0.29470(5) 0.0450(4) Uani 1 1 d . . .
F1 F 0.5687(3) 0.3726(2) 0.14888(14) 0.0580(9) Uani 1 1 d . . .
F2 F 0.6316(3) 0.4172(3) 0.06641(18) 0.0875(14) Uani 1 1 d . . .
F3 F 0.5973(4) 0.5917(4) 0.02013(17) 0.0933(15) Uani 1 1 d . . .
F4 F 0.4935(3) 0.7172(3) 0.05643(16) 0.0812(13) Uani 1 1 d . . .
F5 F 0.4248(2) 0.6700(2) 0.13578(13) 0.0519(9) Uani 1 1 d . . .
F6 F 0.1746(3) 0.2620(3) 0.07729(14) 0.0685(11) Uani 1 1 d . . .
F7 F 0.0381(3) 0.2912(4) -0.00953(18) 0.1050(18) Uani 1 1 d . . .
F8 F 0.0286(4) 0.4555(4) -0.06510(19) 0.118(2) Uani 1 1 d . . .
F9 F 0.1645(3) 0.5850(3) -0.03581(16) 0.0906(15) Uani 1 1 d . . .
F10 F 0.3055(3) 0.5528(3) 0.04912(13) 0.0568(9) Uani 1 1 d . . .
F11 F 0.0846(3) 0.5291(3) 0.23957(17) 0.0766(12) Uani 1 1 d . . .
F12 F 0.0171(4) 0.7018(4) 0.2443(2) 0.120(2) Uani 1 1 d . . .
F13 F 0.0397(4) 0.8423(3) 0.1786(2) 0.1106(18) Uani 1 1 d . . .
F14 F 0.1305(4) 0.8048(3) 0.1058(2) 0.1028(16) Uani 1 1 d . . .
F15 F 0.1992(3) 0.6326(3) 0.10005(16) 0.0727(12) Uani 1 1 d . . .
F16 F 0.4335(3) 0.4737(3) 0.38586(13) 0.0585(10) Uani 1 1 d . . .
F17 F 0.4138(3) 0.3929(4) 0.47433(14) 0.0843(14) Uani 1 1 d . . .
F18 F 0.2623(4) 0.2899(4) 0.47156(17) 0.1102(19) Uani 1 1 d . . .
F19 F 0.1315(3) 0.2692(4) 0.37931(18) 0.0986(16) Uani 1 1 d . . .
F20 F 0.1502(2) 0.3490(3) 0.29060(13) 0.0640(11) Uani 1 1 d . . .
N1 N 0.4757(3) 0.4050(3) 0.26442(16) 0.0364(11) Uani 1 1 d . . .
N2 N 0.4578(3) 0.4949(3) 0.18711(16) 0.0348(10) Uani 1 1 d . . .
N3 N 0.3840(3) 0.2860(3) 0.17872(16) 0.0343(10) Uani 1 1 d . . .
N4 N 0.3101(3) 0.3982(3) 0.11668(16) 0.0384(11) Uani 1 1 d . . .
N5 N 0.2107(3) 0.3305(3) 0.19654(17) 0.0401(11) Uani 1 1 d . . .
N6 N 0.1888(3) 0.4875(3) 0.16826(17) 0.0382(11) Uani 1 1 d . . .
N7 N 0.3290(3) 0.5807(3) 0.23796(17) 0.0370(11) Uani 1 1 d . . .
N8 N 0.3057(3) 0.4500(3) 0.28675(17) 0.0384(11) Uani 1 1 d . . .
C1 C 0.5279(4) 0.3770(4) 0.3123(2) 0.0425(14) Uani 1 1 d . . .
H1 H 0.5014 0.3390 0.3333 0.051 Uiso 1 1 calc R . .
C2 C 0.6170(4) 0.4009(4) 0.3319(2) 0.0512(16) Uani 1 1 d . . .
H2 H 0.6507 0.3791 0.3654 0.061 Uiso 1 1 calc R . .
C3 C 0.6569(4) 0.4579(4) 0.3015(2) 0.0500(16) Uani 1 1 d . . .
H3 H 0.7181 0.4753 0.3142 0.060 Uiso 1 1 calc R . .
C4 C 0.6059(4) 0.4888(4) 0.2525(2) 0.0424(14) Uani 1 1 d . . .
H4 H 0.6322 0.5273 0.2316 0.051 Uiso 1 1 calc R . .
C5 C 0.5135(4) 0.4620(4) 0.2339(2) 0.0336(12) Uani 1 1 d . . .
C6 C 0.4966(4) 0.5208(4) 0.1467(2) 0.0357(13) Uani 1 1 d . . .
C7 C 0.5493(4) 0.4587(4) 0.1269(2) 0.0467(15) Uani 1 1 d . . .
C8 C 0.5825(5) 0.4806(5) 0.0845(3) 0.0569(17) Uani 1 1 d . . .
C9 C 0.5637(5) 0.5674(6) 0.0609(3) 0.0628(19) Uani 1 1 d . . .
C10 C 0.5119(5) 0.6310(5) 0.0785(2) 0.0536(17) Uani 1 1 d . . .
C11 C 0.4783(4) 0.6066(4) 0.1206(2) 0.0427(14) Uani 1 1 d . . .
C12 C 0.4367(4) 0.2086(4) 0.1910(2) 0.0409(14) Uani 1 1 d . . .
H12 H 0.4581 0.1915 0.2269 0.049 Uiso 1 1 calc R . .
C13 C 0.4610(4) 0.1535(4) 0.1547(2) 0.0485(15) Uani 1 1 d . . .
H13 H 0.4973 0.0993 0.1651 0.058 Uiso 1 1 calc R . .
C14 C 0.4306(5) 0.1797(5) 0.1016(2) 0.0556(17) Uani 1 1 d . . .
H14 H 0.4454 0.1429 0.0754 0.067 Uiso 1 1 calc R . .
C15 C 0.3790(4) 0.2595(5) 0.0881(2) 0.0494(16) Uani 1 1 d . . .
H15 H 0.3587 0.2782 0.0524 0.059 Uiso 1 1 calc R . .
C16 C 0.3562(4) 0.3135(4) 0.1272(2) 0.0384(13) Uani 1 1 d . . .
C17 C 0.2434(4) 0.4086(4) 0.0676(2) 0.0414(14) Uani 1 1 d . . .
C18 C 0.1741(4) 0.3419(5) 0.0499(2) 0.0521(16) Uani 1 1 d . . .
C19 C 0.1043(5) 0.3566(6) 0.0054(3) 0.068(2) Uani 1 1 d . . .
C20 C 0.1001(5) 0.4387(6) -0.0225(3) 0.078(2) Uani 1 1 d . . .
C21 C 0.1677(5) 0.5047(5) -0.0077(3) 0.065(2) Uani 1 1 d . . .
C22 C 0.2386(4) 0.4872(4) 0.0362(2) 0.0457(15) Uani 1 1 d . . .
C23 C 0.1778(4) 0.2403(4) 0.1954(2) 0.0486(15) Uani 1 1 d . . .
H23 H 0.2187 0.1911 0.2092 0.058 Uiso 1 1 calc R . .
C24 C 0.0887(5) 0.2181(5) 0.1751(3) 0.0600(18) Uani 1 1 d . . .
H24 H 0.0688 0.1548 0.1739 0.072 Uiso 1 1 calc R . .
C25 C 0.0283(5) 0.2911(6) 0.1565(3) 0.069(2) Uani 1 1 d . . .
H25 H -0.0341 0.2785 0.1443 0.083 Uiso 1 1 calc R . .
C26 C 0.0597(4) 0.3817(5) 0.1558(3) 0.0569(17) Uani 1 1 d . . .
H26 H 0.0188 0.4314 0.1427 0.068 Uiso 1 1 calc R . .
C27 C 0.1521(4) 0.4009(4) 0.1745(2) 0.0400(14) Uani 1 1 d . . .
C28 C 0.1420(4) 0.5720(4) 0.1677(2) 0.0437(14) Uani 1 1 d . . .
C29 C 0.0942(4) 0.5937(5) 0.2040(3) 0.0581(18) Uani 1 1 d . . .
C30 C 0.0598(5) 0.6850(7) 0.2064(3) 0.075(2) Uani 1 1 d . . .
C31 C 0.0712(5) 0.7548(6) 0.1740(4) 0.073(2) Uani 1 1 d . . .
C32 C 0.1164(5) 0.7358(5) 0.1382(3) 0.0650(19) Uani 1 1 d . . .
C33 C 0.1511(4) 0.6458(5) 0.1349(2) 0.0524(16) Uani 1 1 d . . .
C34 C 0.3315(4) 0.6767(4) 0.2311(2) 0.0458(15) Uani 1 1 d . . .
H34 H 0.3465 0.6998 0.2011 0.055 Uiso 1 1 calc R . .
C35 C 0.3134(5) 0.7399(4) 0.2652(2) 0.0528(16) Uani 1 1 d . . .
H35 H 0.3169 0.8054 0.2594 0.063 Uiso 1 1 calc R . .
C36 C 0.2892(5) 0.7055(4) 0.3099(2) 0.0535(16) Uani 1 1 d . . .
H36 H 0.2744 0.7481 0.3337 0.064 Uiso 1 1 calc R . .
C37 C 0.2875(4) 0.6105(4) 0.3182(2) 0.0509(16) Uani 1 1 d . . .
H37 H 0.2724 0.5877 0.3483 0.061 Uiso 1 1 calc R . .
C38 C 0.3081(4) 0.5453(4) 0.2823(2) 0.0380(13) Uani 1 1 d . . .
C39 C 0.2925(4) 0.4140(4) 0.3349(2) 0.0407(14) Uani 1 1 d . . .
C40 C 0.3586(4) 0.4230(5) 0.3833(2) 0.0483(15) Uani 1 1 d . . .
C41 C 0.3491(5) 0.3822(6) 0.4288(2) 0.0622(19) Uani 1 1 d . . .
C42 C 0.2729(6) 0.3307(6) 0.4272(3) 0.074(2) Uani 1 1 d . . .
C43 C 0.2067(5) 0.3201(6) 0.3808(3) 0.066(2) Uani 1 1 d . . .
C44 C 0.2167(4) 0.3619(5) 0.3353(2) 0.0514(16) Uani 1 1 d . . .
C45 C 0.8282(11) 0.5768(3) 0.1964(2) 0.066(4) Uiso 0.50 1 d PG A 1
Cl2 Cl 0.8508(4) 0.4928(4) 0.24736(18) 0.1134(12) Uiso 0.50 1 d PG A 1
Cl3 Cl 0.8198(4) 0.5263(4) 0.13442(17) 0.1134(12) Uiso 0.50 1 d PG A 1
C45' C 0.799(2) 0.5836(9) 0.1850(6) 0.066(4) Uiso 0.25 1 d PG B 2
Cl2' Cl 0.8082(8) 0.5769(8) 0.1203(4) 0.1134(12) Uiso 0.25 1 d PG B 2
Cl3' Cl 0.8269(9) 0.4770(8) 0.2198(4) 0.1134(12) Uiso 0.25 1 d PG B 2
C46 C 0.6994(17) 0.2079(17) 0.0297(17) 0.072(12) Uiso 0.15 1 d PG C 1
Cl4 Cl 0.6503(13) 0.1100(15) -0.0085(8) 0.135(4) Uiso 0.15 1 d PG C 1
Cl5 Cl 0.8106(13) 0.1861(15) 0.0673(8) 0.135(4) Uiso 0.15 1 d PG C 1
C46' C 0.723(4) 0.1680(18) 0.000(3) 0.072(12) Uiso 0.10 1 d PG D 2
Cl5' Cl 0.645(2) 0.159(2) 0.0373(13) 0.135(4) Uiso 0.10 1 d PG D 2
Cl6' Cl 0.750(2) 0.058(2) -0.0224(12) 0.135(4) Uiso 0.10 1 d PG D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 88.15(17) . . ?
N3 Rh1 N8 173.80(17) . . ?
N1 Rh1 N8 89.99(18) . . ?
N3 Rh1 N5 89.69(17) . . ?
N1 Rh1 N5 172.05(17) . . ?
N8 Rh1 N5 91.36(18) . . ?
N3 Rh1 Rh2 86.57(12) . . ?
N1 Rh1 Rh2 87.57(12) . . ?
N8 Rh1 Rh2 87.45(12) . . ?
N5 Rh1 Rh2 84.67(13) . . ?
N3 Rh1 Cl1 93.70(12) . . ?
N1 Rh1 Cl1 94.49(13) . . ?
N8 Rh1 Cl1 92.34(13) . . ?
N5 Rh1 Cl1 93.28(13) . . ?
Rh2 Rh1 Cl1 177.93(4) . . ?
N4 Rh2 N2 90.70(18) . . ?
N4 Rh2 N6 91.48(18) . . ?
N2 Rh2 N6 174.71(17) . . ?
N4 Rh2 N7 173.33(18) . . ?
N2 Rh2 N7 92.64(17) . . ?
N6 Rh2 N7 84.72(18) . . ?
N4 Rh2 Rh1 86.83(13) . . ?
N2 Rh2 Rh1 87.17(12) . . ?
N6 Rh2 Rh1 88.14(12) . . ?
N7 Rh2 Rh1 87.57(12) . . ?
C1 N1 C5 118.4(5) . . ?
C1 N1 Rh1 122.4(4) . . ?
C5 N1 Rh1 119.1(3) . . ?
C5 N2 C6 118.5(4) . . ?
C5 N2 Rh2 120.5(3) . . ?
C6 N2 Rh2 120.7(3) . . ?
C12 N3 C16 118.3(5) . . ?
C12 N3 Rh1 122.0(4) . . ?
C16 N3 Rh1 119.7(4) . . ?
C16 N4 C17 118.4(5) . . ?
C16 N4 Rh2 119.7(3) . . ?
C17 N4 Rh2 121.1(4) . . ?
C27 N5 C23 118.2(5) . . ?
C27 N5 Rh1 120.4(4) . . ?
C23 N5 Rh1 121.3(4) . . ?
C27 N6 C28 122.3(5) . . ?
C27 N6 Rh2 118.2(4) . . ?
C28 N6 Rh2 118.4(4) . . ?
C34 N7 C38 119.2(5) . . ?
C34 N7 Rh2 118.7(4) . . ?
C38 N7 Rh2 120.1(4) . . ?
C38 N8 C39 116.4(5) . . ?
C38 N8 Rh1 121.8(4) . . ?
C39 N8 Rh1 120.6(4) . . ?
N1 C1 C2 123.8(6) . . ?
C1 C2 C3 118.8(6) . . ?
C4 C3 C2 119.4(6) . . ?
C3 C4 C5 119.7(6) . . ?
N2 C5 N1 117.5(5) . . ?
N2 C5 C4 122.5(5) . . ?
N1 C5 C4 119.9(5) . . ?
C7 C6 C11 115.2(5) . . ?
C7 C6 N2 122.3(5) . . ?
C11 C6 N2 122.2(5) . . ?
F1 C7 C8 117.4(6) . . ?
F1 C7 C6 119.5(5) . . ?
C8 C7 C6 123.1(6) . . ?
F2 C8 C9 120.3(6) . . ?
F2 C8 C7 120.5(6) . . ?
C9 C8 C7 119.2(6) . . ?
F3 C9 C8 120.4(7) . . ?
F3 C9 C10 119.3(7) . . ?
C8 C9 C10 120.3(6) . . ?
F4 C10 C9 121.4(6) . . ?
F4 C10 C11 119.3(6) . . ?
C9 C10 C11 119.3(6) . . ?
F5 C11 C10 117.6(5) . . ?
F5 C11 C6 119.5(5) . . ?
C10 C11 C6 122.9(6) . . ?
N3 C12 C13 124.0(5) . . ?
C12 C13 C14 118.0(6) . . ?
C15 C14 C13 119.3(6) . . ?
C14 C15 C16 120.1(6) . . ?
N3 C16 N4 116.8(5) . . ?
N3 C16 C15 120.2(5) . . ?
N4 C16 C15 122.9(5) . . ?
C22 C17 C18 115.7(5) . . ?
C22 C17 N4 122.5(5) . . ?
C18 C17 N4 121.7(5) . . ?
F6 C18 C19 118.4(6) . . ?
F6 C18 C17 119.8(5) . . ?
C19 C18 C17 121.8(6) . . ?
F7 C19 C18 119.8(6) . . ?
F7 C19 C20 120.2(6) . . ?
C18 C19 C20 119.9(6) . . ?
F8 C20 C21 119.7(7) . . ?
F8 C20 C19 120.0(7) . . ?
C21 C20 C19 120.3(6) . . ?
F9 C21 C20 120.4(6) . . ?
F9 C21 C22 120.8(6) . . ?
C20 C21 C22 118.8(6) . . ?
F10 C22 C17 119.3(5) . . ?
F10 C22 C21 117.4(5) . . ?
C17 C22 C21 123.3(6) . . ?
C24 C23 N5 123.4(6) . . ?
C23 C24 C25 118.1(6) . . ?
C26 C25 C24 119.7(6) . . ?
C25 C26 C27 120.3(6) . . ?
N5 C27 N6 117.1(5) . . ?
N5 C27 C26 120.0(6) . . ?
N6 C27 C26 122.8(5) . . ?
C29 C28 C33 115.2(6) . . ?
C29 C28 N6 123.6(6) . . ?
C33 C28 N6 120.6(5) . . ?
F11 C29 C28 120.6(6) . . ?
F11 C29 C30 118.4(6) . . ?
C28 C29 C30 120.8(7) . . ?
C31 C30 F12 120.8(8) . . ?
C31 C30 C29 121.8(7) . . ?
F12 C30 C29 117.4(8) . . ?
C32 C31 F13 121.0(8) . . ?
C32 C31 C30 118.8(7) . . ?
F13 C31 C30 120.2(8) . . ?
C31 C32 F14 120.2(7) . . ?
C31 C32 C33 120.6(7) . . ?
F14 C32 C33 119.2(7) . . ?
F15 C33 C28 119.5(6) . . ?
F15 C33 C32 117.6(6) . . ?
C28 C33 C32 122.8(6) . . ?
C35 C34 N7 123.3(6) . . ?
C34 C35 C36 118.5(6) . . ?
C37 C36 C35 119.6(6) . . ?
C36 C37 C38 121.0(6) . . ?
N8 C38 N7 116.8(5) . . ?
N8 C38 C37 124.8(5) . . ?
N7 C38 C37 118.3(5) . . ?
C44 C39 C40 116.5(5) . . ?
C44 C39 N8 121.4(5) . . ?
C40 C39 N8 121.9(5) . . ?
F16 C40 C41 118.4(6) . . ?
F16 C40 C39 119.6(5) . . ?
C41 C40 C39 122.0(6) . . ?
F17 C41 C42 120.5(6) . . ?
F17 C41 C40 120.1(7) . . ?
C42 C41 C40 119.4(6) . . ?
F18 C42 C43 119.2(7) . . ?
F18 C42 C41 120.4(7) . . ?
C43 C42 C41 120.4(6) . . ?
F19 C43 C42 120.2(6) . . ?
F19 C43 C44 120.1(6) . . ?
C42 C43 C44 119.6(7) . . ?
F20 C44 C39 120.6(5) . . ?
F20 C44 C43 117.4(6) . . ?
C39 C44 C43 122.0(6) . . ?
Cl3 C45 Cl2 112.6 . . ?
Cl2' C45' Cl3' 112.6 . . ?
Cl5 C46 Cl4 112.6 . . ?
Cl5' C46' Cl6' 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 2.045(4) . ?
Rh1 N1 2.052(4) . ?
Rh1 N8 2.053(5) . ?
Rh1 N5 2.065(5) . ?
Rh1 Rh2 2.4153(6) . ?
Rh1 Cl1 2.4379(14) . ?
Rh2 N4 1.997(4) . ?
Rh2 N2 2.009(4) . ?
Rh2 N6 2.024(5) . ?
Rh2 N7 2.053(4) . ?
F1 C7 1.343(7) . ?
F2 C8 1.340(8) . ?
F3 C9 1.356(7) . ?
F4 C10 1.342(7) . ?
F5 C11 1.346(7) . ?
F6 C18 1.335(7) . ?
F7 C19 1.349(8) . ?
F8 C20 1.355(8) . ?
F9 C21 1.345(7) . ?
F10 C22 1.354(7) . ?
F11 C29 1.342(8) . ?
F12 C30 1.356(9) . ?
F13 C31 1.342(8) . ?
F14 C32 1.349(8) . ?
F15 C33 1.340(7) . ?
F16 C40 1.340(7) . ?
F17 C41 1.336(7) . ?
F18 C42 1.349(7) . ?
F19 C43 1.352(8) . ?
F20 C44 1.339(7) . ?
N1 C1 1.352(7) . ?
N1 C5 1.374(7) . ?
N2 C5 1.371(7) . ?
N2 C6 1.402(7) . ?
N3 C12 1.345(7) . ?
N3 C16 1.358(7) . ?
N4 C16 1.377(7) . ?
N4 C17 1.415(7) . ?
N5 C27 1.357(7) . ?
N5 C23 1.365(7) . ?
N6 C27 1.374(7) . ?
N6 C28 1.389(7) . ?
N7 C34 1.368(7) . ?
N7 C38 1.383(7) . ?
N8 C38 1.350(7) . ?
N8 C39 1.429(7) . ?
C1 C2 1.365(8) . ?
C2 C3 1.391(9) . ?
C3 C4 1.380(8) . ?
C4 C5 1.419(8) . ?
C6 C7 1.388(8) . ?
C6 C11 1.381(8) . ?
C7 C8 1.380(9) . ?
C8 C9 1.367(10) . ?
C9 C10 1.363(10) . ?
C10 C11 1.388(8) . ?
C12 C13 1.360(8) . ?
C13 C14 1.394(8) . ?
C14 C15 1.367(9) . ?
C15 C16 1.400(8) . ?
C17 C22 1.372(8) . ?
C17 C18 1.401(8) . ?
C18 C19 1.367(9) . ?
C19 C20 1.364(10) . ?
C20 C21 1.368(10) . ?
C21 C22 1.374(9) . ?
C23 C24 1.362(9) . ?
C24 C25 1.382(10) . ?
C25 C26 1.368(10) . ?
C26 C27 1.395(8) . ?
C28 C29 1.388(9) . ?
C28 C33 1.384(9) . ?
C29 C30 1.401(11) . ?
C30 C31 1.343(11) . ?
C31 C32 1.343(11) . ?
C32 C33 1.388(9) . ?
C34 C35 1.346(8) . ?
C35 C36 1.412(9) . ?
C36 C37 1.359(9) . ?
C37 C38 1.415(8) . ?
C39 C44 1.380(8) . ?
C39 C40 1.397(8) . ?
C40 C41 1.373(9) . ?
C41 C42 1.369(11) . ?
C42 C43 1.365(10) . ?
C43 C44 1.379(9) . ?
C45 Cl3 1.7499 . ?
C45 Cl2 1.7500 . ?
C45' Cl2' 1.7499 . ?
C45' Cl3' 1.7500 . ?
C46 Cl5 1.7500 . ?
C46 Cl4 1.7500 . ?
C46' Cl5' 1.7500 . ?
C46' Cl6' 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 23.33(18) . . . . ?
N1 Rh1 Rh2 N4 111.62(18) . . . . ?
N8 Rh1 Rh2 N4 -158.29(19) . . . . ?
N5 Rh1 Rh2 N4 -66.68(18) . . . . ?
Cl1 Rh1 Rh2 N4 -74.1(12) . . . . ?
N3 Rh1 Rh2 N2 -67.53(17) . . . . ?
N1 Rh1 Rh2 N2 20.76(17) . . . . ?
N8 Rh1 Rh2 N2 110.85(18) . . . . ?
N5 Rh1 Rh2 N2 -157.54(18) . . . . ?
Cl1 Rh1 Rh2 N2 -164.9(12) . . . . ?
N3 Rh1 Rh2 N6 114.92(18) . . . . ?
N1 Rh1 Rh2 N6 -156.80(18) . . . . ?
N8 Rh1 Rh2 N6 -66.70(18) . . . . ?
N5 Rh1 Rh2 N6 24.90(18) . . . . ?
Cl1 Rh1 Rh2 N6 17.5(12) . . . . ?
N3 Rh1 Rh2 N7 -160.29(17) . . . . ?
N1 Rh1 Rh2 N7 -72.01(17) . . . . ?
N8 Rh1 Rh2 N7 18.09(18) . . . . ?
N5 Rh1 Rh2 N7 109.69(18) . . . . ?
Cl1 Rh1 Rh2 N7 102.3(12) . . . . ?
N3 Rh1 N1 C1 -112.1(4) . . . . ?
N8 Rh1 N1 C1 73.8(4) . . . . ?
N5 Rh1 N1 C1 173.6(12) . . . . ?
Rh2 Rh1 N1 C1 161.2(4) . . . . ?
Cl1 Rh1 N1 C1 -18.6(4) . . . . ?
N3 Rh1 N1 C5 65.6(4) . . . . ?
N8 Rh1 N1 C5 -108.5(4) . . . . ?
N5 Rh1 N1 C5 -8.7(15) . . . . ?
Rh2 Rh1 N1 C5 -21.1(4) . . . . ?
Cl1 Rh1 N1 C5 159.1(4) . . . . ?
N4 Rh2 N2 C5 -114.2(4) . . . . ?
N6 Rh2 N2 C5 0(2) . . . . ?
N7 Rh2 N2 C5 60.1(4) . . . . ?
Rh1 Rh2 N2 C5 -27.4(4) . . . . ?
N4 Rh2 N2 C6 59.8(4) . . . . ?
N6 Rh2 N2 C6 174.1(18) . . . . ?
N7 Rh2 N2 C6 -126.0(4) . . . . ?
Rh1 Rh2 N2 C6 146.6(4) . . . . ?
N1 Rh1 N3 C12 69.5(4) . . . . ?
N8 Rh1 N3 C12 142.0(15) . . . . ?
N5 Rh1 N3 C12 -118.1(4) . . . . ?
Rh2 Rh1 N3 C12 157.2(4) . . . . ?
Cl1 Rh1 N3 C12 -24.9(4) . . . . ?
N1 Rh1 N3 C16 -111.2(4) . . . . ?
N8 Rh1 N3 C16 -38.7(18) . . . . ?
N5 Rh1 N3 C16 61.1(4) . . . . ?
Rh2 Rh1 N3 C16 -23.5(4) . . . . ?
Cl1 Rh1 N3 C16 154.4(4) . . . . ?
N2 Rh2 N4 C16 56.2(4) . . . . ?
N6 Rh2 N4 C16 -119.0(4) . . . . ?
N7 Rh2 N4 C16 -63.9(17) . . . . ?
Rh1 Rh2 N4 C16 -31.0(4) . . . . ?
N2 Rh2 N4 C17 -134.4(4) . . . . ?
N6 Rh2 N4 C17 50.4(4) . . . . ?
N7 Rh2 N4 C17 105.5(15) . . . . ?
Rh1 Rh2 N4 C17 138.5(4) . . . . ?
N3 Rh1 N5 C27 -115.5(4) . . . . ?
N1 Rh1 N5 C27 -41.3(15) . . . . ?
N8 Rh1 N5 C27 58.4(4) . . . . ?
Rh2 Rh1 N5 C27 -28.9(4) . . . . ?
Cl1 Rh1 N5 C27 150.8(4) . . . . ?
N3 Rh1 N5 C23 68.4(4) . . . . ?
N1 Rh1 N5 C23 142.6(12) . . . . ?
N8 Rh1 N5 C23 -117.7(4) . . . . ?
Rh2 Rh1 N5 C23 155.0(4) . . . . ?
Cl1 Rh1 N5 C23 -25.3(4) . . . . ?
N4 Rh2 N6 C27 57.1(4) . . . . ?
N2 Rh2 N6 C27 -57(2) . . . . ?
N7 Rh2 N6 C27 -117.4(4) . . . . ?
Rh1 Rh2 N6 C27 -29.7(4) . . . . ?
N4 Rh2 N6 C28 -134.5(4) . . . . ?
N2 Rh2 N6 C28 111.2(19) . . . . ?
N7 Rh2 N6 C28 50.9(4) . . . . ?
Rh1 Rh2 N6 C28 138.7(4) . . . . ?
N4 Rh2 N7 C34 -154.8(14) . . . . ?
N2 Rh2 N7 C34 85.3(4) . . . . ?
N6 Rh2 N7 C34 -99.3(4) . . . . ?
Rh1 Rh2 N7 C34 172.3(4) . . . . ?
N4 Rh2 N7 C38 9.1(17) . . . . ?
N2 Rh2 N7 C38 -110.9(4) . . . . ?
N6 Rh2 N7 C38 64.5(4) . . . . ?
Rh1 Rh2 N7 C38 -23.9(4) . . . . ?
N3 Rh1 N8 C38 -4.1(19) . . . . ?
N1 Rh1 N8 C38 68.4(4) . . . . ?
N5 Rh1 N8 C38 -103.8(4) . . . . ?
Rh2 Rh1 N8 C38 -19.2(4) . . . . ?
Cl1 Rh1 N8 C38 162.8(4) . . . . ?
N3 Rh1 N8 C39 -171.6(15) . . . . ?
N1 Rh1 N8 C39 -99.1(4) . . . . ?
N5 Rh1 N8 C39 88.7(4) . . . . ?
Rh2 Rh1 N8 C39 173.3(4) . . . . ?
Cl1 Rh1 N8 C39 -4.7(4) . . . . ?
C5 N1 C1 C2 -1.2(8) . . . . ?
Rh1 N1 C1 C2 176.5(5) . . . . ?
N1 C1 C2 C3 0.6(9) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C6 N2 C5 N1 -155.9(5) . . . . ?
Rh2 N2 C5 N1 18.2(6) . . . . ?
C6 N2 C5 C4 27.5(7) . . . . ?
Rh2 N2 C5 C4 -158.5(4) . . . . ?
C1 N1 C5 N2 -175.6(5) . . . . ?
Rh1 N1 C5 N2 6.6(6) . . . . ?
C1 N1 C5 C4 1.1(7) . . . . ?
Rh1 N1 C5 C4 -176.7(4) . . . . ?
C3 C4 C5 N2 176.0(5) . . . . ?
C3 C4 C5 N1 -0.6(8) . . . . ?
C5 N2 C6 C7 55.9(7) . . . . ?
Rh2 N2 C6 C7 -118.1(5) . . . . ?
C5 N2 C6 C11 -130.1(6) . . . . ?
Rh2 N2 C6 C11 55.9(6) . . . . ?
C11 C6 C7 F1 -178.4(5) . . . . ?
N2 C6 C7 F1 -4.0(8) . . . . ?
C11 C6 C7 C8 0.8(9) . . . . ?
N2 C6 C7 C8 175.1(6) . . . . ?
F1 C7 C8 F2 0.4(10) . . . . ?
C6 C7 C8 F2 -178.8(6) . . . . ?
F1 C7 C8 C9 179.7(6) . . . . ?
C6 C7 C8 C9 0.5(10) . . . . ?
F2 C8 C9 F3 -2.4(11) . . . . ?
C7 C8 C9 F3 178.3(6) . . . . ?
F2 C8 C9 C10 178.5(6) . . . . ?
C7 C8 C9 C10 -0.8(11) . . . . ?
F3 C9 C10 F4 0.0(10) . . . . ?
C8 C9 C10 F4 179.1(6) . . . . ?
F3 C9 C10 C11 -179.3(6) . . . . ?
C8 C9 C10 C11 -0.2(10) . . . . ?
F4 C10 C11 F5 3.0(8) . . . . ?
C9 C10 C11 F5 -177.8(6) . . . . ?
F4 C10 C11 C6 -177.7(5) . . . . ?
C9 C10 C11 C6 1.6(10) . . . . ?
C7 C6 C11 F5 177.5(5) . . . . ?
N2 C6 C11 F5 3.1(8) . . . . ?
C7 C6 C11 C10 -1.8(8) . . . . ?
N2 C6 C11 C10 -176.2(5) . . . . ?
C16 N3 C12 C13 -2.9(8) . . . . ?
Rh1 N3 C12 C13 176.4(5) . . . . ?
N3 C12 C13 C14 1.0(9) . . . . ?
C12 C13 C14 C15 0.8(10) . . . . ?
C13 C14 C15 C16 -0.8(10) . . . . ?
C12 N3 C16 N4 -173.6(5) . . . . ?
Rh1 N3 C16 N4 7.1(6) . . . . ?
C12 N3 C16 C15 2.8(8) . . . . ?
Rh1 N3 C16 C15 -176.5(4) . . . . ?
C17 N4 C16 N3 -148.8(5) . . . . ?
Rh2 N4 C16 N3 20.9(6) . . . . ?
C17 N4 C16 C15 34.8(8) . . . . ?
Rh2 N4 C16 C15 -155.5(5) . . . . ?
C14 C15 C16 N3 -1.1(9) . . . . ?
C14 C15 C16 N4 175.2(6) . . . . ?
C16 N4 C17 C22 -132.9(6) . . . . ?
Rh2 N4 C17 C22 57.5(7) . . . . ?
C16 N4 C17 C18 51.7(8) . . . . ?
Rh2 N4 C17 C18 -117.8(6) . . . . ?
C22 C17 C18 F6 178.2(6) . . . . ?
N4 C17 C18 F6 -6.1(9) . . . . ?
C22 C17 C18 C19 -2.7(10) . . . . ?
N4 C17 C18 C19 173.0(6) . . . . ?
F6 C18 C19 F7 0.4(11) . . . . ?
C17 C18 C19 F7 -178.7(7) . . . . ?
F6 C18 C19 C20 178.0(7) . . . . ?
C17 C18 C19 C20 -1.1(12) . . . . ?
F7 C19 C20 F8 0.9(13) . . . . ?
C18 C19 C20 F8 -176.7(8) . . . . ?
F7 C19 C20 C21 -179.3(8) . . . . ?
C18 C19 C20 C21 3.1(13) . . . . ?
F8 C20 C21 F9 -1.4(13) . . . . ?
C19 C20 C21 F9 178.8(8) . . . . ?
F8 C20 C21 C22 178.6(7) . . . . ?
C19 C20 C21 C22 -1.2(13) . . . . ?
C18 C17 C22 F10 -176.7(5) . . . . ?
N4 C17 C22 F10 7.7(9) . . . . ?
C18 C17 C22 C21 4.8(10) . . . . ?
N4 C17 C22 C21 -170.8(6) . . . . ?
F9 C21 C22 F10 -1.5(10) . . . . ?
C20 C21 C22 F10 178.4(7) . . . . ?
F9 C21 C22 C17 177.1(6) . . . . ?
C20 C21 C22 C17 -3.0(12) . . . . ?
C27 N5 C23 C24 -2.7(9) . . . . ?
Rh1 N5 C23 C24 173.4(5) . . . . ?
N5 C23 C24 C25 -2.2(10) . . . . ?
C23 C24 C25 C26 3.9(11) . . . . ?
C24 C25 C26 C27 -0.8(11) . . . . ?
C23 N5 C27 N6 -169.4(5) . . . . ?
Rh1 N5 C27 N6 14.4(7) . . . . ?
C23 N5 C27 C26 5.8(8) . . . . ?
Rh1 N5 C27 C26 -170.4(4) . . . . ?
C28 N6 C27 N5 -152.6(5) . . . . ?
Rh2 N6 C27 N5 15.2(6) . . . . ?
C28 N6 C27 C26 32.3(8) . . . . ?
Rh2 N6 C27 C26 -159.9(5) . . . . ?
C25 C26 C27 N5 -4.1(10) . . . . ?
C25 C26 C27 N6 170.8(6) . . . . ?
C27 N6 C28 C29 45.5(8) . . . . ?
Rh2 N6 C28 C29 -122.4(6) . . . . ?
C27 N6 C28 C33 -143.8(6) . . . . ?
Rh2 N6 C28 C33 48.4(7) . . . . ?
C33 C28 C29 F11 -176.9(6) . . . . ?
N6 C28 C29 F11 -5.7(10) . . . . ?
C33 C28 C29 C30 -0.8(9) . . . . ?
N6 C28 C29 C30 170.4(6) . . . . ?
F11 C29 C30 C31 176.3(7) . . . . ?
C28 C29 C30 C31 0.1(12) . . . . ?
F11 C29 C30 F12 -1.2(10) . . . . ?
C28 C29 C30 F12 -177.4(6) . . . . ?
F12 C30 C31 C32 177.9(7) . . . . ?
C29 C30 C31 C32 0.4(12) . . . . ?
F12 C30 C31 F13 -0.5(12) . . . . ?
C29 C30 C31 F13 -177.9(7) . . . . ?
F13 C31 C32 F14 -0.4(12) . . . . ?
C30 C31 C32 F14 -178.7(7) . . . . ?
F13 C31 C32 C33 178.0(7) . . . . ?
C30 C31 C32 C33 -0.3(12) . . . . ?
C29 C28 C33 F15 177.3(6) . . . . ?
N6 C28 C33 F15 5.9(9) . . . . ?
C29 C28 C33 C32 0.9(9) . . . . ?
N6 C28 C33 C32 -170.5(6) . . . . ?
C31 C32 C33 F15 -176.9(7) . . . . ?
F14 C32 C33 F15 1.6(10) . . . . ?
C31 C32 C33 C28 -0.4(11) . . . . ?
F14 C32 C33 C28 178.0(6) . . . . ?
C38 N7 C34 C35 -0.8(9) . . . . ?
Rh2 N7 C34 C35 163.2(5) . . . . ?
N7 C34 C35 C36 -1.1(10) . . . . ?
C34 C35 C36 C37 2.0(10) . . . . ?
C35 C36 C37 C38 -1.1(10) . . . . ?
C39 N8 C38 N7 174.3(5) . . . . ?
Rh1 N8 C38 N7 6.3(7) . . . . ?
C39 N8 C38 C37 -8.3(8) . . . . ?
Rh1 N8 C38 C37 -176.3(5) . . . . ?
C34 N7 C38 N8 179.3(5) . . . . ?
Rh2 N7 C38 N8 15.5(7) . . . . ?
C34 N7 C38 C37 1.8(8) . . . . ?
Rh2 N7 C38 C37 -162.0(4) . . . . ?
C36 C37 C38 N8 -178.1(6) . . . . ?
C36 C37 C38 N7 -0.8(9) . . . . ?
C38 N8 C39 C44 116.6(6) . . . . ?
Rh1 N8 C39 C44 -75.2(7) . . . . ?
C38 N8 C39 C40 -68.6(7) . . . . ?
Rh1 N8 C39 C40 99.5(6) . . . . ?
C44 C39 C40 F16 -179.2(5) . . . . ?
N8 C39 C40 F16 5.8(9) . . . . ?
C44 C39 C40 C41 0.1(9) . . . . ?
N8 C39 C40 C41 -174.9(6) . . . . ?
F16 C40 C41 F17 -0.4(10) . . . . ?
C39 C40 C41 F17 -179.7(6) . . . . ?
F16 C40 C41 C42 179.6(7) . . . . ?
C39 C40 C41 C42 0.2(11) . . . . ?
F17 C41 C42 F18 -0.1(12) . . . . ?
C40 C41 C42 F18 179.9(7) . . . . ?
F17 C41 C42 C43 179.8(7) . . . . ?
C40 C41 C42 C43 -0.2(12) . . . . ?
F18 C42 C43 F19 -0.1(12) . . . . ?
C41 C42 C43 F19 180.0(7) . . . . ?
F18 C42 C43 C44 179.7(7) . . . . ?
C41 C42 C43 C44 -0.2(13) . . . . ?
C40 C39 C44 F20 -179.5(6) . . . . ?
N8 C39 C44 F20 -4.4(9) . . . . ?
C40 C39 C44 C43 -0.5(10) . . . . ?
N8 C39 C44 C43 174.5(6) . . . . ?
F19 C43 C44 F20 -0.7(11) . . . . ?
C42 C43 C44 F20 179.5(7) . . . . ?
F19 C43 C44 C39 -179.6(7) . . . . ?
C42 C43 C44 C39 0.6(12) . . . . ?
