#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:56:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179270 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/90/4319086.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_4319086
loop_
_publ_author_name
'Colin G. Barry'
'Elizabeth C. Turney'
'Cynthia S. Day'
'Gilda Saluta'
'Gregory L. Kucera'
'Ulrich Bierbach'
_publ_section_title
;
 Thermally Inert Metal Ammines as Light-Inducible DNA-Targeted Agents.
 Synthesis, Photochemistry, and Photobiology of a Prototypical
 Rhodium(III)-Intercalator Conjugate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7159
_journal_page_last               7169
_journal_paper_doi               10.1021/ic025744n
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C23 H40 F12 N9 O13 Rh S5'
_chemical_formula_weight         1141.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-PC
_cell_angle_alpha                108.658(7)
_cell_angle_beta                 97.767(7)
_cell_angle_gamma                97.660(7)
_cell_formula_units_Z            2
_cell_length_a                   12.0876(10)
_cell_length_b                   12.3137(10)
_cell_length_c                   15.6749(12)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      2.62
_cell_volume                     2151.1(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL-PC'
_computing_molecular_graphics    'Bruker SHELXTL-PC'
_computing_publication_material  'Bruker SHELXTL-PC'
_computing_structure_refinement  'Bruker SHELXTL-PC'
_computing_structure_solution    'Bruker SHELXTL-PC'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10630
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.9521
_exptl_absorpt_correction_T_min  0.7841
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0406P)²+2.0781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                7116
_reflns_number_total             9321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025744n_s1_3.cif
_cod_data_source_block           c:\userdata\xray\ubb2\ubb2-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4319086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.02899(2) 0.41369(2) 0.213619(18) 0.01986(7) Uani 1 1 d . . .
S1 S 0.22569(7) 0.45496(8) 0.27192(6) 0.02667(19) Uani 1 1 d . . .
N1 N 0.2665(3) 0.0033(3) 0.5734(2) 0.0431(9) Uani 1 1 d . . .
H1N H 0.267(4) -0.012(4) 0.619(3) 0.046(13) Uiso 1 1 d . . .
N2 N 0.2500(3) 0.0721(3) 0.3334(2) 0.0374(8) Uani 1 1 d . . .
H2N H 0.203(4) 0.034(4) 0.296(3) 0.041(14) Uiso 1 1 d . . .
N3 N 0.2814(2) 0.2478(3) 0.1850(2) 0.0260(6) Uani 1 1 d . . .
N4 N 0.3976(2) 0.4139(3) 0.1874(2) 0.0298(7) Uani 1 1 d . . .
N5 N -0.1447(3) 0.4049(4) 0.1704(3) 0.0310(7) Uani 1 1 d . . .
H5N1 H -0.174(5) 0.366(5) 0.112(4) 0.073(18) Uiso 1 1 d . . .
H5N2 H -0.157(4) 0.471(5) 0.180(4) 0.063(18) Uiso 1 1 d . . .
H5N3 H -0.186(5) 0.363(5) 0.187(4) 0.065(17) Uiso 1 1 d . . .
N6 N 0.0625(3) 0.4882(3) 0.1169(3) 0.0302(7) Uani 1 1 d . . .
H6N1 H 0.090(5) 0.446(5) 0.079(4) 0.066(18) Uiso 1 1 d . . .
H6N2 H 0.108(4) 0.546(5) 0.144(4) 0.057(17) Uiso 1 1 d . . .
H6N3 H 0.005(5) 0.505(5) 0.091(3) 0.062(16) Uiso 1 1 d . . .
N7 N 0.0188(3) 0.2527(3) 0.1141(2) 0.0276(7) Uani 1 1 d . . .
H7N1 H 0.087(4) 0.245(4) 0.094(3) 0.054(14) Uiso 1 1 d . . .
H7N2 H -0.035(4) 0.237(4) 0.063(3) 0.058(15) Uiso 1 1 d . . .
H7N3 H -0.001(3) 0.194(4) 0.128(3) 0.029(11) Uiso 1 1 d . . .
N8 N -0.0120(3) 0.3380(3) 0.3092(2) 0.0292(7) Uani 1 1 d . . .
H8N1 H -0.067(4) 0.364(4) 0.337(3) 0.053(14) Uiso 1 1 d . . .
H8N2 H 0.045(4) 0.348(4) 0.356(3) 0.041(12) Uiso 1 1 d . . .
H8N3 H -0.038(5) 0.264(6) 0.287(4) 0.09(2) Uiso 1 1 d . . .
N9 N 0.0365(3) 0.5766(3) 0.3103(3) 0.0348(8) Uani 1 1 d . . .
H9N1 H 0.087(4) 0.588(4) 0.358(3) 0.049(14) Uiso 1 1 d . . .
H9N2 H -0.036(5) 0.580(5) 0.324(4) 0.078(18) Uiso 1 1 d . . .
H9N3 H 0.053(4) 0.636(5) 0.290(3) 0.060(16) Uiso 1 1 d . . .
C1 C 0.2618(3) 0.0485(3) 0.4106(2) 0.0300(8) Uani 1 1 d . . .
C2 C 0.1694(3) -0.0290(3) 0.4219(2) 0.0298(8) Uani 1 1 d . . .
C3 C 0.0688(4) -0.0819(3) 0.3550(3) 0.0356(9) Uani 1 1 d . . .
H3 H 0.0629 -0.0694 0.2986 0.043 Uiso 1 1 calc R . .
C4 C -0.0202(4) -0.1505(3) 0.3697(3) 0.0381(9) Uani 1 1 d . . .
H4 H -0.0861 -0.1840 0.3243 0.046 Uiso 1 1 calc R . .
C5 C -0.0117(4) -0.1702(4) 0.4536(3) 0.0418(10) Uani 1 1 d . . .
H5 H -0.0726 -0.2170 0.4644 0.050 Uiso 1 1 calc R . .
C6 C 0.0838(4) -0.1222(4) 0.5196(3) 0.0435(11) Uani 1 1 d . . .
H6 H 0.0889 -0.1368 0.5752 0.052 Uiso 1 1 calc R . .
C7 C 0.1746(4) -0.0509(3) 0.5049(3) 0.0349(9) Uani 1 1 d . . .
C8 C 0.3589(4) 0.0715(4) 0.5643(3) 0.0380(9) Uani 1 1 d . . .
C9 C 0.4529(4) 0.1171(4) 0.6369(3) 0.0502(12) Uani 1 1 d . . .
H9 H 0.4491 0.1043 0.6925 0.060 Uiso 1 1 calc R . .
C10 C 0.5493(4) 0.1795(4) 0.6276(3) 0.0474(11) Uani 1 1 d . . .
H10 H 0.6115 0.2099 0.6768 0.057 Uiso 1 1 calc R . .
C11 C 0.5559(4) 0.1985(4) 0.5447(3) 0.0465(11) Uani 1 1 d . . .
H11 H 0.6232 0.2403 0.5381 0.056 Uiso 1 1 calc R . .
C12 C 0.4653(4) 0.1565(4) 0.4738(3) 0.0427(10) Uani 1 1 d . . .
H12 H 0.4718 0.1684 0.4182 0.051 Uiso 1 1 calc R . .
C13 C 0.3606(3) 0.0950(3) 0.4819(2) 0.0315(8) Uani 1 1 d . . .
C14 C 0.3104(3) 0.1634(3) 0.3072(3) 0.0324(8) Uani 1 1 d . . .
H14A H 0.3732 0.1365 0.2780 0.039 Uiso 1 1 calc R . .
H14B H 0.3416 0.2331 0.3614 0.039 Uiso 1 1 calc R . .
C15 C 0.2251(3) 0.1915(3) 0.2405(3) 0.0328(8) Uani 1 1 d . . .
H15A H 0.1740 0.1192 0.2002 0.039 Uiso 1 1 calc R . .
H15B H 0.1790 0.2431 0.2748 0.039 Uiso 1 1 calc R . .
C16 C 0.3058(3) 0.3649(3) 0.2087(2) 0.0230(7) Uani 1 1 d . . .
C17 C 0.3108(4) 0.1680(3) 0.1032(3) 0.0388(9) Uani 1 1 d . . .
H17A H 0.3476 0.2127 0.0705 0.058 Uiso 1 1 calc R . .
H17B H 0.2423 0.1168 0.0637 0.058 Uiso 1 1 calc R . .
H17C H 0.3621 0.1217 0.1213 0.058 Uiso 1 1 calc R . .
C18 C 0.4105(4) 0.5307(4) 0.1809(3) 0.0482(11) Uani 1 1 d . . .
H18A H 0.3394 0.5586 0.1857 0.072 Uiso 1 1 calc R . .
H18B H 0.4306 0.5276 0.1224 0.072 Uiso 1 1 calc R . .
H18C H 0.4700 0.5834 0.2303 0.072 Uiso 1 1 calc R . .
C19 C 0.5016(3) 0.3633(4) 0.1813(3) 0.0435(10) Uani 1 1 d . . .
H19A H 0.4871 0.2862 0.1860 0.065 Uiso 0.80(5) 1 calc PR . .
H19B H 0.5625 0.4130 0.2308 0.065 Uiso 0.80(5) 1 calc PR . .
H19C H 0.5237 0.3572 0.1229 0.065 Uiso 0.80(5) 1 calc PR . .
H19D H 0.5618 0.4181 0.1738 0.065 Uiso 0.20(5) 1 calc PR . .
H19E H 0.4863 0.2913 0.1290 0.065 Uiso 0.20(5) 1 calc PR . .
H19F H 0.5252 0.3471 0.2369 0.065 Uiso 0.20(5) 1 calc PR . .
S2 S 0.17728(8) 0.78211(8) 0.12172(6) 0.0302(2) Uani 1 1 d . . .
O1 O 0.1380(3) 0.8915(3) 0.1397(2) 0.0520(8) Uani 1 1 d . . .
O2 O 0.1259(2) 0.6962(2) 0.03388(18) 0.0410(7) Uani 1 1 d . . .
O3 O 0.1850(3) 0.7383(3) 0.19627(19) 0.0446(7) Uani 1 1 d . . .
C20 C 0.3236(4) 0.8193(5) 0.1112(4) 0.0502(12) Uani 1 1 d . . .
F1 F 0.3762(3) 0.7333(3) 0.1044(3) 0.0962(13) Uani 1 1 d . . .
F2 F 0.3796(3) 0.9078(3) 0.1853(3) 0.0932(12) Uani 1 1 d . . .
F3 F 0.3301(3) 0.8518(4) 0.0406(3) 0.0932(12) Uani 1 1 d . . .
S3 S 0.31703(8) 0.86503(8) 0.75672(6) 0.0306(2) Uani 1 1 d . . .
O4 O 0.2763(3) 0.7572(3) 0.7668(2) 0.0586(9) Uani 1 1 d . . .
O5 O 0.4174(3) 0.8697(3) 0.7187(2) 0.0565(9) Uani 1 1 d . . .
O6 O 0.2305(3) 0.9178(3) 0.7218(2) 0.0640(10) Uani 1 1 d . . .
C21 C 0.3629(4) 0.9642(4) 0.8735(3) 0.0494(12) Uani 1 1 d . . .
F4 F 0.4005(3) 1.0708(3) 0.8760(3) 0.1089(15) Uani 1 1 d . . .
F5 F 0.2783(3) 0.9675(3) 0.91872(18) 0.0765(10) Uani 1 1 d . . .
F6 F 0.4443(3) 0.9277(4) 0.9160(2) 0.0935(13) Uani 1 1 d . . .
S4 S 0.17499(8) 0.30040(8) -0.09704(7) 0.0307(2) Uani 1 1 d . . .
O7 O 0.1100(3) 0.3665(3) -0.1371(2) 0.0503(8) Uani 1 1 d . . .
O8 O 0.1548(3) 0.1786(3) -0.1486(3) 0.0611(9) Uani 1 1 d . . .
O9 O 0.1836(3) 0.3282(3) -0.0002(2) 0.0525(8) Uani 1 1 d . . .
C22 C 0.3180(4) 0.3516(5) -0.1086(3) 0.0492(11) Uani 1 1 d . . .
F7 F 0.3954(2) 0.3128(3) -0.0643(3) 0.0820(10) Uani 1 1 d . . .
F8 F 0.3456(3) 0.4675(3) -0.0716(3) 0.0861(11) Uani 1 1 d . . .
F9 F 0.3287(3) 0.3235(4) -0.1937(2) 0.1066(14) Uani 1 1 d . . .
S5 S 0.19203(8) 0.46879(10) 0.53061(7) 0.0357(2) Uani 1 1 d . . .
O10 O 0.1628(2) 0.3512(3) 0.46669(19) 0.0440(7) Uani 1 1 d . . .
O11 O 0.1698(3) 0.4822(3) 0.6212(2) 0.0543(9) Uani 1 1 d . . .
O12 O 0.1570(3) 0.5539(3) 0.4944(2) 0.0552(8) Uani 1 1 d . . .
C23 C 0.3465(4) 0.4986(4) 0.5479(3) 0.0413(10) Uani 1 1 d . . .
F10 F 0.3903(2) 0.6078(3) 0.5981(2) 0.0728(9) Uani 1 1 d . . .
F11 F 0.3807(2) 0.4770(3) 0.46869(18) 0.0699(9) Uani 1 1 d . . .
F12 F 0.3914(2) 0.4329(3) 0.5897(2) 0.0717(9) Uani 1 1 d . . .
O1W O 0.0344(3) 0.9437(3) 0.8121(3) 0.0685(11) Uani 1 1 d . . .
H1W1 H 0.0204 1.0218 0.8360 0.082 Uiso 1 1 d . . .
H1W2 H 0.1133 0.9401 0.8027 0.082 Uiso 0.74(10) 1 d P . .
H1W3 H 0.1064 0.9382 0.7622 0.082 Uiso 0.26(10) 1 d P . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_
_exptl_crystal_face_perp_dist
1.00
0.00
-1.00
0.0400
-1.00
0.00
1.00
0.0400
0.00
-1.00
0.00
0.1700
0.00
1.00
0.00
0.1700
1.00
-1.00
0.00
0.1800
-1.00
1.00
0.00
0.1800
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
N6 Rh1 N7 87.65(15) . . ?
N6 Rh1 N9 91.01(16) . . ?
N7 Rh1 N9 178.23(16) . . ?
N6 Rh1 N8 177.60(16) . . ?
N7 Rh1 N8 92.24(15) . . ?
N9 Rh1 N8 89.05(16) . . ?
N6 Rh1 N5 88.76(15) . . ?
N7 Rh1 N5 89.51(15) . . ?
N9 Rh1 N5 89.31(16) . . ?
N8 Rh1 N5 88.84(14) . . ?
N6 Rh1 S1 88.34(11) . . ?
N7 Rh1 S1 98.75(10) . . ?
N9 Rh1 S1 82.36(11) . . ?
N8 Rh1 S1 94.05(10) . . ?
N5 Rh1 S1 171.13(12) . . ?
C16 S1 Rh1 116.29(12) . . ?
C8 N1 C7 123.7(3) . . ?
C8 N1 H1N 120(3) . . ?
C7 N1 H1N 116(3) . . ?
C1 N2 C14 132.2(4) . . ?
C1 N2 H2N 117(4) . . ?
C14 N2 H2N 111(4) . . ?
C16 N3 C15 121.9(3) . . ?
C16 N3 C17 123.0(3) . . ?
C15 N3 C17 115.1(3) . . ?
C16 N4 C18 122.6(3) . . ?
C16 N4 C19 122.9(3) . . ?
C18 N4 C19 113.9(3) . . ?
Rh1 N5 H5N1 118(4) . . ?
Rh1 N5 H5N2 109(4) . . ?
H5N1 N5 H5N2 105(5) . . ?
Rh1 N5 H5N3 115(4) . . ?
H5N1 N5 H5N3 92(5) . . ?
H5N2 N5 H5N3 117(5) . . ?
Rh1 N6 H6N1 110(4) . . ?
Rh1 N6 H6N2 105(4) . . ?
H6N1 N6 H6N2 109(5) . . ?
Rh1 N6 H6N3 114(3) . . ?
H6N1 N6 H6N3 109(5) . . ?
H6N2 N6 H6N3 110(5) . . ?
Rh1 N7 H7N1 112(3) . . ?
Rh1 N7 H7N2 114(3) . . ?
H7N1 N7 H7N2 107(4) . . ?
Rh1 N7 H7N3 117(3) . . ?
H7N1 N7 H7N3 107(4) . . ?
H7N2 N7 H7N3 99(4) . . ?
Rh1 N8 H8N1 115(3) . . ?
Rh1 N8 H8N2 116(3) . . ?
H8N1 N8 H8N2 103(4) . . ?
Rh1 N8 H8N3 115(4) . . ?
H8N1 N8 H8N3 101(5) . . ?
H8N2 N8 H8N3 105(5) . . ?
Rh1 N9 H9N1 111(3) . . ?
Rh1 N9 H9N2 107(3) . . ?
H9N1 N9 H9N2 112(4) . . ?
Rh1 N9 H9N3 114(3) . . ?
H9N1 N9 H9N3 107(4) . . ?
H9N2 N9 H9N3 105(4) . . ?
N2 C1 C13 123.8(4) . . ?
N2 C1 C2 117.2(4) . . ?
C13 C1 C2 119.0(3) . . ?
C7 C2 C3 116.7(4) . . ?
C7 C2 C1 119.4(4) . . ?
C3 C2 C1 123.8(3) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N1 C7 C6 119.9(4) . . ?
N1 C7 C2 119.1(4) . . ?
C6 C7 C2 120.9(4) . . ?
N1 C8 C9 119.4(4) . . ?
N1 C8 C13 120.0(4) . . ?
C9 C8 C13 120.5(4) . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C8 C13 C12 116.6(4) . . ?
C8 C13 C1 118.4(4) . . ?
C12 C13 C1 124.9(3) . . ?
N2 C14 C15 107.2(3) . . ?
N2 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
N2 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
N3 C15 C14 111.5(3) . . ?
N3 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
N3 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N4 C16 N3 119.4(3) . . ?
N4 C16 S1 118.3(3) . . ?
N3 C16 S1 122.2(3) . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C19 H19D 109.5 . . ?
H19A C19 H19D 141.1 . . ?
H19B C19 H19D 56.3 . . ?
H19C C19 H19D 56.3 . . ?
N4 C19 H19E 109.5 . . ?
H19A C19 H19E 56.3 . . ?
H19B C19 H19E 141.1 . . ?
H19C C19 H19E 56.3 . . ?
H19D C19 H19E 109.5 . . ?
N4 C19 H19F 109.5 . . ?
H19A C19 H19F 56.3 . . ?
H19B C19 H19F 56.3 . . ?
H19C C19 H19F 141.1 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
O3 S2 O2 114.54(17) . . ?
O3 S2 O1 115.05(19) . . ?
O2 S2 O1 114.21(19) . . ?
O3 S2 C20 104.0(2) . . ?
O2 S2 C20 103.5(2) . . ?
O1 S2 C20 103.4(2) . . ?
F1 C20 F3 108.9(5) . . ?
F1 C20 F2 107.1(4) . . ?
F3 C20 F2 107.4(4) . . ?
F1 C20 S2 111.8(3) . . ?
F3 C20 S2 111.3(3) . . ?
F2 C20 S2 110.2(4) . . ?
O4 S3 O5 115.5(2) . . ?
O4 S3 O6 114.8(2) . . ?
O5 S3 O6 114.9(2) . . ?
O4 S3 C21 103.5(2) . . ?
O5 S3 C21 103.7(2) . . ?
O6 S3 C21 101.8(2) . . ?
F4 C21 F5 108.2(4) . . ?
F4 C21 F6 109.5(4) . . ?
F5 C21 F6 107.6(4) . . ?
F4 C21 S3 111.1(4) . . ?
F5 C21 S3 110.7(3) . . ?
F6 C21 S3 109.6(3) . . ?
O8 S4 O7 114.6(2) . . ?
O8 S4 O9 114.8(2) . . ?
O7 S4 O9 115.8(2) . . ?
O8 S4 C22 103.4(2) . . ?
O7 S4 C22 102.3(2) . . ?
O9 S4 C22 103.5(2) . . ?
F9 C22 F7 109.0(4) . . ?
F9 C22 F8 107.2(4) . . ?
F7 C22 F8 105.1(4) . . ?
F9 C22 S4 112.0(4) . . ?
F7 C22 S4 112.5(3) . . ?
F8 C22 S4 110.7(3) . . ?
O12 S5 O10 114.31(19) . . ?
O12 S5 O11 114.7(2) . . ?
O10 S5 O11 114.77(19) . . ?
O12 S5 C23 104.9(2) . . ?
O10 S5 C23 102.71(19) . . ?
O11 S5 C23 103.49(19) . . ?
F10 C23 F12 107.1(4) . . ?
F10 C23 F11 107.6(4) . . ?
F12 C23 F11 107.4(4) . . ?
F10 C23 S5 112.3(3) . . ?
F12 C23 S5 111.5(3) . . ?
F11 C23 S5 110.7(3) . . ?
H1W1 O1W H1W2 113.7(3) . . ?
H1W1 O1W H1W3 111.2(3) . . ?
H1W2 O1W H1W3 29.71(12) . . ?
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 N6 2.064(3) . ?
Rh1 N7 2.070(3) . ?
Rh1 N9 2.073(3) . ?
Rh1 N8 2.081(3) . ?
Rh1 N5 2.094(3) . ?
Rh1 S1 2.3537(9) . ?
S1 C16 1.730(3) . ?
N1 C8 1.358(6) . ?
N1 C7 1.361(5) . ?
N1 H1N 0.80(4) . ?
N2 C1 1.326(5) . ?
N2 C14 1.458(5) . ?
N2 H2N 0.74(4) . ?
N3 C16 1.349(4) . ?
N3 C15 1.456(4) . ?
N3 C17 1.464(5) . ?
N4 C16 1.325(4) . ?
N4 C18 1.464(5) . ?
N4 C19 1.478(5) . ?
N5 H5N1 0.88(6) . ?
N5 H5N2 0.82(6) . ?
N5 H5N3 0.80(6) . ?
N6 H6N1 0.79(6) . ?
N6 H6N2 0.79(5) . ?
N6 H6N3 0.85(6) . ?
N7 H7N1 0.93(5) . ?
N7 H7N2 0.90(5) . ?
N7 H7N3 0.84(4) . ?
N8 H8N1 0.89(5) . ?
N8 H8N2 0.90(5) . ?
N8 H8N3 0.86(7) . ?
N9 H9N1 0.86(5) . ?
N9 H9N2 0.94(6) . ?
N9 H9N3 0.90(5) . ?
C1 C13 1.432(5) . ?
C1 C2 1.436(5) . ?
C2 C7 1.407(5) . ?
C2 C3 1.418(6) . ?
C3 C4 1.368(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.405(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.362(6) . ?
C5 H5 0.9400 . ?
C6 C7 1.403(6) . ?
C6 H6 0.9400 . ?
C8 C9 1.405(6) . ?
C8 C13 1.413(5) . ?
C9 C10 1.359(7) . ?
C9 H9 0.9400 . ?
C10 C11 1.403(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.362(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.428(6) . ?
C12 H12 0.9400 . ?
C14 C15 1.520(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 H19E 0.9700 . ?
C19 H19F 0.9700 . ?
S2 O3 1.433(3) . ?
S2 O2 1.436(3) . ?
S2 O1 1.443(3) . ?
S2 C20 1.810(5) . ?
C20 F1 1.289(6) . ?
C20 F3 1.301(5) . ?
C20 F2 1.333(6) . ?
S3 O4 1.419(3) . ?
S3 O5 1.425(3) . ?
S3 O6 1.439(3) . ?
S3 C21 1.806(5) . ?
C21 F4 1.317(6) . ?
C21 F5 1.318(5) . ?
C21 F6 1.322(5) . ?
S4 O8 1.427(3) . ?
S4 O7 1.428(3) . ?
S4 O9 1.430(3) . ?
S4 C22 1.813(4) . ?
C22 F9 1.296(5) . ?
C22 F7 1.319(5) . ?
C22 F8 1.332(6) . ?
S5 O12 1.426(3) . ?
S5 O10 1.437(3) . ?
S5 O11 1.443(3) . ?
S5 C23 1.820(4) . ?
C23 F10 1.314(5) . ?
C23 F12 1.318(5) . ?
C23 F11 1.320(5) . ?
O1W H1W1 0.961(3) . ?
O1W H1W2 0.990(3) . ?
O1W H1W3 1.241(4) . ?
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
N6 Rh1 S1 C16 -75.89(17) . . . . ?
N7 Rh1 S1 C16 11.48(16) . . . . ?
N9 Rh1 S1 C16 -167.13(17) . . . . ?
N8 Rh1 S1 C16 104.37(17) . . . . ?
N5 Rh1 S1 C16 -146.9(7) . . . . ?
C14 N2 C1 C13 -16.6(7) . . . . ?
C14 N2 C1 C2 163.7(4) . . . . ?
N2 C1 C2 C7 -176.0(4) . . . . ?
C13 C1 C2 C7 4.4(5) . . . . ?
N2 C1 C2 C3 1.0(6) . . . . ?
C13 C1 C2 C3 -178.7(4) . . . . ?
C7 C2 C3 C4 0.5(6) . . . . ?
C1 C2 C3 C4 -176.5(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C8 N1 C7 C6 178.5(4) . . . . ?
C8 N1 C7 C2 -5.2(6) . . . . ?
C5 C6 C7 N1 175.5(4) . . . . ?
C5 C6 C7 C2 -0.8(6) . . . . ?
C3 C2 C7 N1 -176.2(4) . . . . ?
C1 C2 C7 N1 1.0(6) . . . . ?
C3 C2 C7 C6 0.1(6) . . . . ?
C1 C2 C7 C6 177.3(4) . . . . ?
C7 N1 C8 C9 -175.6(4) . . . . ?
C7 N1 C8 C13 3.6(6) . . . . ?
N1 C8 C9 C10 175.8(4) . . . . ?
C13 C8 C9 C10 -3.4(7) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C10 C11 C12 C13 1.6(7) . . . . ?
N1 C8 C13 C12 -173.3(4) . . . . ?
C9 C8 C13 C12 5.9(6) . . . . ?
N1 C8 C13 C1 2.0(6) . . . . ?
C9 C8 C13 C1 -178.8(4) . . . . ?
C11 C12 C13 C8 -5.1(6) . . . . ?
C11 C12 C13 C1 179.9(4) . . . . ?
N2 C1 C13 C8 174.5(4) . . . . ?
C2 C1 C13 C8 -5.9(5) . . . . ?
N2 C1 C13 C12 -10.6(6) . . . . ?
C2 C1 C13 C12 169.0(4) . . . . ?
C1 N2 C14 C15 -147.3(4) . . . . ?
C16 N3 C15 C14 -94.5(4) . . . . ?
C17 N3 C15 C14 84.5(4) . . . . ?
N2 C14 C15 N3 -159.1(3) . . . . ?
C18 N4 C16 N3 158.3(4) . . . . ?
C19 N4 C16 N3 -30.6(5) . . . . ?
C18 N4 C16 S1 -25.3(5) . . . . ?
C19 N4 C16 S1 145.8(3) . . . . ?
C15 N3 C16 N4 147.9(3) . . . . ?
C17 N3 C16 N4 -31.1(5) . . . . ?
C15 N3 C16 S1 -28.4(4) . . . . ?
C17 N3 C16 S1 152.7(3) . . . . ?
Rh1 S1 C16 N4 129.5(2) . . . . ?
Rh1 S1 C16 N3 -54.2(3) . . . . ?
O3 S2 C20 F1 52.6(4) . . . . ?
O2 S2 C20 F1 -67.4(4) . . . . ?
O1 S2 C20 F1 173.2(4) . . . . ?
O3 S2 C20 F3 174.7(4) . . . . ?
O2 S2 C20 F3 54.7(4) . . . . ?
O1 S2 C20 F3 -64.7(4) . . . . ?
O3 S2 C20 F2 -66.3(4) . . . . ?
O2 S2 C20 F2 173.7(3) . . . . ?
O1 S2 C20 F2 54.3(4) . . . . ?
O4 S3 C21 F4 -178.1(3) . . . . ?
O5 S3 C21 F4 60.9(4) . . . . ?
O6 S3 C21 F4 -58.7(4) . . . . ?
O4 S3 C21 F5 -57.8(4) . . . . ?
O5 S3 C21 F5 -178.7(3) . . . . ?
O6 S3 C21 F5 61.7(4) . . . . ?
O4 S3 C21 F6 60.8(4) . . . . ?
O5 S3 C21 F6 -60.2(4) . . . . ?
O6 S3 C21 F6 -179.8(4) . . . . ?
O8 S4 C22 F9 54.0(4) . . . . ?
O7 S4 C22 F9 -65.4(4) . . . . ?
O9 S4 C22 F9 174.0(4) . . . . ?
O8 S4 C22 F7 -69.2(4) . . . . ?
O7 S4 C22 F7 171.4(4) . . . . ?
O9 S4 C22 F7 50.8(4) . . . . ?
O8 S4 C22 F8 173.6(3) . . . . ?
O7 S4 C22 F8 54.2(4) . . . . ?
O9 S4 C22 F8 -66.5(4) . . . . ?
O12 S5 C23 F10 53.8(4) . . . . ?
O10 S5 C23 F10 173.6(3) . . . . ?
O11 S5 C23 F10 -66.7(4) . . . . ?
O12 S5 C23 F12 174.0(3) . . . . ?
O10 S5 C23 F12 -66.2(3) . . . . ?
O11 S5 C23 F12 53.5(3) . . . . ?
O12 S5 C23 F11 -66.5(4) . . . . ?
O10 S5 C23 F11 53.3(4) . . . . ?
O11 S5 C23 F11 173.0(3) . . . . ?
