#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008530.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_7008530
loop_
_publ_author_name
'Nishioka, Takanori'
'Onishi, Yusuke'
'Nakajo, Kunio'
'Guo-Xin, Jin'
'Tanaka, Rika'
'Kinoshita, Isamu'
_publ_section_title
;
 Selective oxygenation of amphiphilic thiacalix[3]pyridine Rh(I) diene
 complexes in both water and organic solvents.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2130
_journal_page_last               2137
_journal_paper_doi               10.1039/b503924j
_journal_year                    2005
_chemical_formula_moiety         '[(Py3S3Ox)Rh(nbd)](BPh4)'
_chemical_formula_sum            'C46 H37 B N3 O1.73 Rh S3'
_chemical_formula_weight         869.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.214(4)
_cell_angle_beta                 104.410(4)
_cell_angle_gamma                94.148(3)
_cell_formula_units_Z            2
_cell_length_a                   10.170(2)
_cell_length_b                   11.684(3)
_cell_length_c                   17.496(4)
_cell_measurement_reflns_used    6682
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     1932.1(8)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.71
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19003
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.59
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     654
_refine_ls_number_reflns         8337
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                6086
_reflns_number_total             8337
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b503924j.txt
_cod_data_source_block           45[(Py3S3Ox)Rh(nbd)](BPh4)
_cod_original_cell_volume        1932.0(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C46 H37 B N3 O1.73 S3 Rh '
_cod_database_code               7008530
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh(1) Rh 0.14525(3) 0.57542(3) 0.20951(2) 0.02109(8) Uani 1.00 d . . .
S(1) S 0.26040(9) 0.56839(8) 0.39533(5) 0.0286(2) Uani 1.00 d . . .
S(2) S 0.3624(1) 0.49426(9) 0.10322(6) 0.0401(3) Uani 1.00 d . . .
S(3) S 0.13058(9) 0.87593(8) 0.21612(6) 0.0327(2) Uani 1.00 d . . .
O(1) O 0.3365(2) 0.5738(2) 0.4806(2) 0.0385(6) Uani 1.00 d . . .
O(2) O 0.4670(4) 0.4599(3) 0.0653(2) 0.049(2) Uani 0.73 d P . .
N(1) N 0.3355(3) 0.5288(2) 0.2555(2) 0.0211(6) Uani 1.00 d . . .
N(2) N 0.2573(3) 0.6942(2) 0.1547(2) 0.0212(6) Uani 1.00 d . . .
N(3) N 0.2097(3) 0.7372(2) 0.3166(2) 0.0225(6) Uani 1.00 d . . .
C(1) C 0.3796(3) 0.5303(3) 0.3350(2) 0.0231(7) Uani 1.00 d . . .
C(2) C 0.5043(4) 0.5004(3) 0.3700(3) 0.0294(9) Uani 1.00 d . . .
C(3) C 0.5906(4) 0.4699(3) 0.3212(3) 0.0342(9) Uani 1.00 d . . .
C(4) C 0.5507(4) 0.4704(3) 0.2400(3) 0.0327(9) Uani 1.00 d . . .
C(5) C 0.4230(3) 0.5014(3) 0.2098(2) 0.0253(8) Uani 1.00 d . . .
C(6) C 0.3475(3) 0.6502(3) 0.1146(2) 0.0236(8) Uani 1.00 d . . .
C(7) C 0.4172(4) 0.7105(4) 0.0756(2) 0.0340(9) Uani 1.00 d . . .
C(8) C 0.3940(4) 0.8254(4) 0.0776(3) 0.044(1) Uani 1.00 d . . .
C(9) C 0.3073(4) 0.8766(4) 0.1211(2) 0.0380(10) Uani 1.00 d . . .
C(10) C 0.2425(3) 0.8096(3) 0.1602(2) 0.0247(8) Uani 1.00 d . . .
C(11) C 0.2043(3) 0.8503(3) 0.3126(2) 0.0259(8) Uani 1.00 d . . .
C(12) C 0.2481(4) 0.9464(4) 0.3817(3) 0.0376(10) Uani 1.00 d . . .
C(13) C 0.2998(4) 0.9261(4) 0.4572(3) 0.044(1) Uani 1.00 d . . .
C(14) C 0.3111(4) 0.8121(4) 0.4624(2) 0.0352(9) Uani 1.00 d . . .
C(15) C 0.2643(3) 0.7215(3) 0.3907(2) 0.0262(8) Uani 1.00 d . . .
C(16) C 0.0319(4) 0.4232(4) 0.2116(3) 0.044(1) Uani 1.00 d . . .
C(17) C 0.0514(4) 0.4098(4) 0.1332(3) 0.037(1) Uani 1.00 d . . .
C(18) C -0.0766(4) 0.4458(4) 0.0829(2) 0.0350(10) Uani 1.00 d . . .
C(19) C -0.0506(4) 0.5783(4) 0.1258(3) 0.0354(10) Uani 1.00 d . . .
C(20) C -0.0688(4) 0.5909(4) 0.2016(3) 0.043(1) Uani 1.00 d . . .
C(21) C -0.1068(4) 0.4662(5) 0.2073(3) 0.051(1) Uani 1.00 d . . .
C(22) C -0.1896(4) 0.4020(5) 0.1176(3) 0.047(1) Uani 1.00 d . . .
C(23) C 0.6075(3) 1.1110(3) 0.2384(2) 0.0239(8) Uani 1.00 d . . .
C(24) C 0.5627(4) 1.1401(3) 0.1641(2) 0.0306(9) Uani 1.00 d . . .
C(25) C 0.4400(4) 1.1837(3) 0.1416(3) 0.042(1) Uani 1.00 d . . .
C(26) C 0.3548(4) 1.2002(4) 0.1921(3) 0.045(1) Uani 1.00 d . . .
C(27) C 0.3956(4) 1.1751(4) 0.2661(3) 0.041(1) Uani 1.00 d . . .
C(28) C 0.5185(4) 1.1314(3) 0.2882(3) 0.0318(9) Uani 1.00 d . . .
C(29) C 0.8736(3) 1.1707(3) 0.3258(2) 0.0223(7) Uani 1.00 d . . .
C(30) C 0.8437(4) 1.2614(3) 0.3846(2) 0.0270(8) Uani 1.00 d . . .
C(31) C 0.9438(4) 1.3464(3) 0.4435(2) 0.0302(9) Uani 1.00 d . . .
C(32) C 1.0799(4) 1.3460(3) 0.4453(2) 0.0287(8) Uani 1.00 d . . .
C(33) C 1.1140(4) 1.2596(3) 0.3874(2) 0.0300(8) Uani 1.00 d . . .
C(34) C 1.0128(4) 1.1738(3) 0.3292(2) 0.0280(8) Uani 1.00 d . . .
C(35) C 0.7420(3) 0.9618(3) 0.3182(2) 0.0253(8) Uani 1.00 d . . .
C(36) C 0.8550(4) 0.9414(3) 0.3745(2) 0.0339(9) Uani 1.00 d . . .
C(37) C 0.8482(5) 0.8540(4) 0.4153(3) 0.047(1) Uani 1.00 d . . .
C(38) C 0.7261(5) 0.7833(4) 0.4013(3) 0.050(1) Uani 1.00 d . . .
C(39) C 0.6119(4) 0.8012(3) 0.3465(2) 0.040(1) Uani 1.00 d . . .
C(40) C 0.6212(4) 0.8866(3) 0.3053(2) 0.0332(9) Uani 1.00 d . . .
C(41) C 0.7954(3) 0.9945(3) 0.1822(2) 0.0258(8) Uani 1.00 d . . .
C(42) C 0.8594(4) 1.0590(4) 0.1407(2) 0.0361(9) Uani 1.00 d . . .
C(43) C 0.8872(5) 1.0064(5) 0.0674(3) 0.052(1) Uani 1.00 d . . .
C(44) C 0.8505(5) 0.8857(5) 0.0327(3) 0.055(1) Uani 1.00 d . . .
C(45) C 0.7877(4) 0.8196(4) 0.0705(3) 0.045(1) Uani 1.00 d . . .
C(46) C 0.7613(4) 0.8731(3) 0.1447(2) 0.0315(9) Uani 1.00 d . . .
B(1) B 0.7544(4) 1.0597(3) 0.2655(2) 0.0225(8) Uani 1.00 d . . .
H(1) H 0.528(3) 0.503(3) 0.424(2) 0.0374(1) Uiso 1.00 d . . .
H(2) H 0.677(3) 0.454(3) 0.342(2) 0.0343(1) Uiso 1.00 d . . .
H(3) H 0.606(3) 0.451(3) 0.204(2) 0.0257(1) Uiso 1.00 d . . .
H(4) H 0.478(4) 0.670(3) 0.044(2) 0.0439(1) Uiso 1.00 d . . .
H(5) H 0.434(4) 0.872(3) 0.053(2) 0.0477(2) Uiso 1.00 d . . .
H(6) H 0.292(4) 0.948(3) 0.124(2) 0.0385(1) Uiso 1.00 d . . .
H(7) H 0.240(4) 1.020(3) 0.375(2) 0.0453(1) Uiso 1.00 d . . .
H(8) H 0.328(3) 0.986(3) 0.501(2) 0.0238(1) Uiso 1.00 d . . .
H(9) H 0.346(3) 0.788(3) 0.511(2) 0.0402(1) Uiso 1.00 d . . .
H(10) H 0.064(4) 0.383(4) 0.248(3) 0.0578(2) Uiso 1.00 d . . .
H(11) H 0.095(4) 0.367(3) 0.110(2) 0.0382(2) Uiso 1.00 d . . .
H(12) H -0.090(3) 0.428(3) 0.031(2) 0.0216(1) Uiso 1.00 d . . .
H(13) H -0.036(3) 0.636(3) 0.106(2) 0.0289(1) Uiso 1.00 d . . .
H(14) H -0.074(4) 0.661(3) 0.237(2) 0.0423(1) Uiso 1.00 d . . .
H(15) H -0.143(4) 0.453(4) 0.245(2) 0.0568(2) Uiso 1.00 d . . .
H(16) H -0.202(4) 0.316(4) 0.107(3) 0.0686(2) Uiso 1.00 d . . .
H(17) H -0.265(4) 0.440(3) 0.101(2) 0.0503(2) Uiso 1.00 d . . .
H(18) H 0.616(3) 1.128(3) 0.126(2) 0.0389(1) Uiso 1.00 d . . .
H(19) H 0.412(3) 1.198(3) 0.090(2) 0.0346(1) Uiso 1.00 d . . .
H(20) H 0.271(4) 1.228(3) 0.173(2) 0.0501(1) Uiso 1.00 d . . .
H(21) H 0.345(4) 1.180(4) 0.298(3) 0.0585(2) Uiso 1.00 d . . .
H(22) H 0.544(3) 1.115(3) 0.336(2) 0.0294(1) Uiso 1.00 d . . .
H(23) H 0.754(3) 1.264(3) 0.387(2) 0.0260(1) Uiso 1.00 d . . .
H(24) H 0.917(3) 1.403(3) 0.480(2) 0.0220(1) Uiso 1.00 d . . .
H(25) H 1.143(3) 1.402(3) 0.485(2) 0.0325(1) Uiso 1.00 d . . .
H(26) H 1.207(4) 1.257(3) 0.386(2) 0.0497(1) Uiso 1.00 d . . .
H(27) H 1.044(3) 1.113(3) 0.289(2) 0.0281(1) Uiso 1.00 d . . .
H(28) H 0.935(3) 0.989(3) 0.385(2) 0.0240(1) Uiso 1.00 d . . .
H(29) H 0.927(4) 0.846(3) 0.453(2) 0.0433(1) Uiso 1.00 d . . .
H(30) H 0.724(4) 0.732(3) 0.429(2) 0.0532(2) Uiso 1.00 d . . .
H(31) H 0.528(3) 0.750(3) 0.334(2) 0.0340(1) Uiso 1.00 d . . .
H(32) H 0.546(3) 0.897(2) 0.270(2) 0.0124(1) Uiso 1.00 d . . .
H(33) H 0.882(3) 1.142(3) 0.161(2) 0.0384(1) Uiso 1.00 d . . .
H(34) H 0.924(4) 1.054(3) 0.038(2) 0.0529(2) Uiso 1.00 d . . .
H(35) H 0.870(4) 0.851(4) -0.015(3) 0.0652(2) Uiso 1.00 d . . .
H(36) H 0.762(3) 0.740(3) 0.049(2) 0.0342(1) Uiso 1.00 d . . .
H(37) H 0.722(3) 0.824(2) 0.166(2) 0.0061(1) Uiso 1.00 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.118 0.919
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Rh(1) N(2) 85.6(1) . . . yes
N(1) Rh(1) N(3) 85.64(9) . . . yes
N(1) Rh(1) C(16) 96.2(1) . . . yes
N(1) Rh(1) C(17) 98.0(1) . . . yes
N(1) Rh(1) C(19) 160.7(1) . . . yes
N(1) Rh(1) C(20) 155.5(2) . . . yes
N(2) Rh(1) N(3) 81.1(1) . . . yes
N(2) Rh(1) C(16) 156.4(1) . . . yes
N(2) Rh(1) C(17) 116.5(2) . . . yes
N(2) Rh(1) C(19) 92.0(1) . . . yes
N(2) Rh(1) C(20) 117.7(2) . . . yes
N(3) Rh(1) C(16) 122.5(2) . . . yes
N(3) Rh(1) C(17) 162.2(2) . . . yes
N(3) Rh(1) C(19) 112.9(1) . . . yes
N(3) Rh(1) C(20) 90.4(1) . . . yes
C(16) Rh(1) C(17) 39.9(2) . . . yes
C(16) Rh(1) C(19) 78.5(2) . . . yes
C(16) Rh(1) C(20) 65.8(2) . . . yes
C(17) Rh(1) C(19) 66.0(2) . . . yes
C(17) Rh(1) C(20) 79.0(2) . . . yes
C(19) Rh(1) C(20) 36.5(2) . . . yes
O(1) S(1) C(1) 105.5(2) . . . yes
O(1) S(1) C(15) 105.8(1) . . . yes
C(1) S(1) C(15) 95.7(2) . . . yes
O(2) S(2) C(5) 108.3(2) . . . yes
O(2) S(2) C(6) 111.3(2) . . . yes
C(5) S(2) C(6) 98.0(1) . . . yes
C(10) S(3) C(11) 99.9(2) . . . yes
Rh(1) N(1) C(1) 120.5(2) . . . yes
Rh(1) N(1) C(5) 122.6(2) . . . yes
C(1) N(1) C(5) 116.8(3) . . . yes
Rh(1) N(2) C(6) 119.3(2) . . . yes
Rh(1) N(2) C(10) 124.6(2) . . . yes
C(6) N(2) C(10) 116.1(3) . . . yes
Rh(1) N(3) C(11) 125.4(2) . . . yes
Rh(1) N(3) C(15) 117.7(2) . . . yes
C(11) N(3) C(15) 116.8(3) . . . yes
S(1) C(1) N(1) 116.0(2) . . . yes
S(1) C(1) C(2) 120.0(3) . . . yes
N(1) C(1) C(2) 123.9(3) . . . yes
C(1) C(2) C(3) 117.9(4) . . . yes
C(2) C(3) C(4) 119.9(4) . . . yes
C(3) C(4) C(5) 118.3(4) . . . yes
S(2) C(5) N(1) 116.9(2) . . . yes
S(2) C(5) C(4) 119.9(3) . . . yes
N(1) C(5) C(4) 123.1(3) . . . yes
S(2) C(6) N(2) 116.3(3) . . . yes
S(2) C(6) C(7) 118.2(3) . . . yes
N(2) C(6) C(7) 125.2(3) . . . yes
C(6) C(7) C(8) 117.7(4) . . . yes
C(7) C(8) C(9) 119.3(5) . . . yes
C(8) C(9) C(10) 119.2(4) . . . yes
S(3) C(10) N(2) 118.7(3) . . . yes
S(3) C(10) C(9) 119.0(3) . . . yes
N(2) C(10) C(9) 122.2(3) . . . yes
S(3) C(11) N(3) 118.6(2) . . . yes
S(3) C(11) C(12) 119.2(3) . . . yes
N(3) C(11) C(12) 122.1(3) . . . yes
C(11) C(12) C(13) 119.2(4) . . . yes
C(12) C(13) C(14) 119.8(4) . . . yes
C(13) C(14) C(15) 117.2(4) . . . yes
S(1) C(15) N(3) 115.9(2) . . . yes
S(1) C(15) C(14) 119.1(3) . . . yes
N(3) C(15) C(14) 124.8(4) . . . yes
Rh(1) C(16) C(17) 70.2(3) . . . yes
Rh(1) C(16) C(21) 100.0(3) . . . yes
C(17) C(16) C(21) 106.0(4) . . . yes
Rh(1) C(17) C(16) 69.9(2) . . . yes
Rh(1) C(17) C(18) 99.6(3) . . . yes
C(16) C(17) C(18) 105.4(4) . . . yes
C(17) C(18) C(19) 98.5(3) . . . yes
C(17) C(18) C(22) 102.4(4) . . . yes
C(19) C(18) C(22) 101.4(4) . . . yes
Rh(1) C(19) C(18) 95.8(2) . . . yes
Rh(1) C(19) C(20) 71.9(2) . . . yes
C(18) C(19) C(20) 107.3(4) . . . yes
Rh(1) C(20) C(19) 71.6(2) . . . yes
Rh(1) C(20) C(21) 95.7(3) . . . yes
C(19) C(20) C(21) 106.3(4) . . . yes
C(16) C(21) C(20) 98.5(3) . . . yes
C(16) C(21) C(22) 102.1(4) . . . yes
C(20) C(21) C(22) 101.7(4) . . . yes
C(18) C(22) C(21) 92.5(3) . . . yes
C(24) C(23) C(28) 114.2(3) . . . yes
C(24) C(23) B(1) 122.8(3) . . . yes
C(28) C(23) B(1) 123.1(3) . . . yes
C(23) C(24) C(25) 122.8(4) . . . yes
C(24) C(25) C(26) 120.9(4) . . . yes
C(25) C(26) C(27) 118.4(4) . . . yes
C(26) C(27) C(28) 120.4(5) . . . yes
C(23) C(28) C(27) 123.4(4) . . . yes
C(30) C(29) C(34) 114.9(3) . . . yes
C(30) C(29) B(1) 121.2(3) . . . yes
C(34) C(29) B(1) 123.4(3) . . . yes
C(29) C(30) C(31) 122.9(3) . . . yes
C(30) C(31) C(32) 120.6(3) . . . yes
C(31) C(32) C(33) 118.6(3) . . . yes
C(32) C(33) C(34) 120.3(4) . . . yes
C(29) C(34) C(33) 122.8(3) . . . yes
C(36) C(35) C(40) 114.6(4) . . . yes
C(36) C(35) B(1) 122.3(3) . . . yes
C(40) C(35) B(1) 123.0(3) . . . yes
C(35) C(36) C(37) 123.0(4) . . . yes
C(36) C(37) C(38) 120.2(4) . . . yes
C(37) C(38) C(39) 118.6(5) . . . yes
C(38) C(39) C(40) 120.4(4) . . . yes
C(35) C(40) C(39) 123.2(3) . . . yes
C(42) C(41) C(46) 115.0(4) . . . yes
C(42) C(41) B(1) 122.1(3) . . . yes
C(46) C(41) B(1) 122.7(4) . . . yes
C(41) C(42) C(43) 122.9(4) . . . yes
C(42) C(43) C(44) 119.6(5) . . . yes
C(43) C(44) C(45) 119.7(5) . . . yes
C(44) C(45) C(46) 120.4(4) . . . yes
C(41) C(46) C(45) 122.4(4) . . . yes
C(23) B(1) C(29) 109.6(3) . . . yes
C(23) B(1) C(35) 111.4(3) . . . yes
C(23) B(1) C(41) 108.4(3) . . . yes
C(29) B(1) C(35) 107.0(3) . . . yes
C(29) B(1) C(41) 111.6(3) . . . yes
C(35) B(1) C(41) 108.9(3) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh(1) N(1) 2.069(3) . . yes
Rh(1) N(2) 2.262(3) . . yes
Rh(1) N(3) 2.232(2) . . yes
Rh(1) C(16) 2.062(5) . . yes
Rh(1) C(17) 2.066(4) . . yes
Rh(1) C(19) 2.167(4) . . yes
Rh(1) C(20) 2.170(4) . . yes
S(1) O(1) 1.483(3) . . yes
S(1) C(1) 1.807(4) . . yes
S(1) C(15) 1.809(4) . . yes
S(2) O(2) 1.419(4) . . yes
S(2) C(5) 1.791(4) . . yes
S(2) C(6) 1.806(4) . . yes
S(3) C(10) 1.778(4) . . yes
S(3) C(11) 1.776(4) . . yes
N(1) C(1) 1.346(4) . . yes
N(1) C(5) 1.342(5) . . yes
N(2) C(6) 1.345(4) . . yes
N(2) C(10) 1.349(5) . . yes
N(3) C(11) 1.344(5) . . yes
N(3) C(15) 1.339(5) . . yes
C(1) C(2) 1.375(5) . . yes
C(2) C(3) 1.376(6) . . yes
C(3) C(4) 1.379(6) . . yes
C(4) C(5) 1.385(5) . . yes
C(6) C(7) 1.366(6) . . yes
C(7) C(8) 1.374(7) . . yes
C(8) C(9) 1.380(7) . . yes
C(9) C(10) 1.389(6) . . yes
C(11) C(12) 1.383(5) . . yes
C(12) C(13) 1.379(6) . . yes
C(13) C(14) 1.368(7) . . yes
C(14) C(15) 1.378(5) . . yes
C(16) C(17) 1.408(7) . . yes
C(16) C(21) 1.522(6) . . yes
C(17) C(18) 1.528(6) . . yes
C(18) C(19) 1.517(6) . . yes
C(18) C(22) 1.539(7) . . yes
C(19) C(20) 1.357(7) . . yes
C(20) C(21) 1.514(8) . . yes
C(21) C(22) 1.552(5) . . yes
C(23) C(24) 1.398(6) . . yes
C(23) C(28) 1.399(6) . . yes
C(23) B(1) 1.653(5) . . yes
C(24) C(25) 1.385(6) . . yes
C(25) C(26) 1.376(7) . . yes
C(26) C(27) 1.367(7) . . yes
C(27) C(28) 1.386(6) . . yes
C(29) C(30) 1.394(5) . . yes
C(29) C(34) 1.399(5) . . yes
C(29) B(1) 1.652(4) . . yes
C(30) C(31) 1.383(4) . . yes
C(31) C(32) 1.377(5) . . yes
C(32) C(33) 1.375(5) . . yes
C(33) C(34) 1.389(4) . . yes
C(35) C(36) 1.393(5) . . yes
C(35) C(40) 1.393(5) . . yes
C(35) B(1) 1.651(6) . . yes
C(36) C(37) 1.389(7) . . yes
C(37) C(38) 1.373(6) . . yes
C(38) C(39) 1.375(6) . . yes
C(39) C(40) 1.377(6) . . yes
C(41) C(42) 1.397(6) . . yes
C(41) C(46) 1.386(5) . . yes
C(41) B(1) 1.638(6) . . yes
C(42) C(43) 1.385(6) . . yes
C(43) C(44) 1.374(7) . . yes
C(44) C(45) 1.353(8) . . yes
C(45) C(46) 1.395(6) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(1) C(32) 3.480(4) . 1_445 ?
O(1) C(2) 3.069(5) . 2_666 ?
O(1) C(32) 3.414(4) . 1_445 ?
O(1) C(31) 3.524(5) . 2_676 ?
O(1) C(3) 3.533(5) . 2_666 ?
O(2) O(2) 2.876(9) . 2_665 ?
O(2) C(7) 3.287(6) . 2_665 ?
O(2) C(22) 3.542(6) . 1_655 ?
C(4) C(25) 3.332(5) . 1_545 ?
C(4) C(26) 3.406(5) . 1_545 ?
C(5) C(26) 3.460(5) . 1_545 ?
C(7) C(22) 3.464(5) . 2_565 ?
C(19) C(45) 3.579(7) . 1_455 ?
C(25) C(44) 3.556(6) . 2_675 ?
C(31) C(31) 3.591(7) . 2_786 ?
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
Rh(1) N(1) C(1) S(1) 2.6(3) . . . . yes
Rh(1) N(1) C(1) C(2) 179.9(3) . . . . yes
Rh(1) N(1) C(5) S(2) -5.2(3) . . . . yes
Rh(1) N(1) C(5) C(4) 179.8(2) . . . . yes
Rh(1) N(2) C(6) S(2) 3.7(3) . . . . yes
Rh(1) N(2) C(6) C(7) 177.0(2) . . . . yes
Rh(1) N(2) C(10) S(3) 1.4(3) . . . . yes
Rh(1) N(2) C(10) C(9) -175.9(2) . . . . yes
Rh(1) N(3) C(11) S(3) 4.2(4) . . . . yes
Rh(1) N(3) C(11) C(12) -179.0(3) . . . . yes
Rh(1) N(3) C(15) S(1) -6.8(3) . . . . yes
Rh(1) N(3) C(15) C(14) 178.8(3) . . . . yes
Rh(1) C(16) C(17) C(18) -94.8(3) . . . . yes
Rh(1) C(16) C(21) C(20) 1.7(3) . . . . yes
Rh(1) C(16) C(21) C(22) 105.8(4) . . . . yes
Rh(1) C(17) C(16) C(21) 95.1(3) . . . . yes
Rh(1) C(17) C(18) C(19) -2.4(4) . . . . yes
Rh(1) C(17) C(18) C(22) -106.1(3) . . . . yes
Rh(1) C(19) C(18) C(17) 2.2(3) . . . . yes
Rh(1) C(19) C(18) C(22) 106.8(3) . . . . yes
Rh(1) C(19) C(20) C(21) -90.7(3) . . . . yes
Rh(1) C(20) C(19) C(18) 90.6(3) . . . . yes
Rh(1) C(20) C(21) C(16) -1.6(3) . . . . yes
Rh(1) C(20) C(21) C(22) -106.0(3) . . . . yes
S(1) C(1) N(1) C(5) 179.6(2) . . . . yes
S(1) C(1) C(2) C(3) 178.8(3) . . . . yes
S(1) C(15) N(3) C(11) 176.3(3) . . . . yes
S(1) C(15) C(14) C(13) -173.7(3) . . . . yes
S(2) C(5) N(1) C(1) 177.9(2) . . . . yes
S(2) C(5) C(4) C(3) -176.1(3) . . . . yes
S(2) C(6) N(2) C(10) -177.5(2) . . . . yes
S(2) C(6) C(7) C(8) 173.3(2) . . . . yes
S(3) C(10) N(2) C(6) -177.4(2) . . . . yes
S(3) C(10) C(9) C(8) -179.9(3) . . . . yes
S(3) C(11) N(3) C(15) -179.1(3) . . . . yes
S(3) C(11) C(12) C(13) 177.2(3) . . . . yes
O(1) S(1) C(1) N(1) -175.4(2) . . . . yes
O(1) S(1) C(1) C(2) 7.3(3) . . . . yes
O(1) S(1) C(15) N(3) 175.1(3) . . . . yes
O(1) S(1) C(15) C(14) -10.1(4) . . . . yes
O(2) S(2) C(5) N(1) -177.8(3) . . . . yes
O(2) S(2) C(5) C(4) -2.6(4) . . . . yes
O(2) S(2) C(6) N(2) -175.9(2) . . . . yes
O(2) S(2) C(6) C(7) 10.3(3) . . . . yes
N(1) Rh(1) N(2) C(6) 46.8(2) . . . . yes
N(1) Rh(1) N(2) C(10) -131.9(2) . . . . yes
N(1) Rh(1) N(3) C(11) 128.8(3) . . . . yes
N(1) Rh(1) N(3) C(15) -47.9(3) . . . . yes
N(1) Rh(1) C(16) C(17) -95.1(2) . . . . yes
N(1) Rh(1) C(16) C(21) 161.4(3) . . . . yes
N(1) Rh(1) C(17) C(16) 90.1(2) . . . . yes
N(1) Rh(1) C(17) C(18) -167.0(3) . . . . yes
N(1) Rh(1) C(19) C(18) 34.0(6) . . . . yes
N(1) Rh(1) C(19) C(20) 140.3(4) . . . . yes
N(1) Rh(1) C(20) C(19) -149.4(3) . . . . yes
N(1) Rh(1) C(20) C(21) -44.1(4) . . . . yes
N(1) C(1) S(1) C(15) -67.2(2) . . . . yes
N(1) C(1) C(2) C(3) 1.7(5) . . . . yes
N(1) C(5) S(2) C(6) 66.6(3) . . . . yes
N(1) C(5) C(4) C(3) -1.2(5) . . . . yes
N(2) Rh(1) N(1) C(1) 131.2(2) . . . . yes
N(2) Rh(1) N(1) C(5) -45.6(2) . . . . yes
N(2) Rh(1) N(3) C(11) 42.6(3) . . . . yes
N(2) Rh(1) N(3) C(15) -134.1(3) . . . . yes
N(2) Rh(1) C(16) C(17) -2.0(5) . . . . yes
N(2) Rh(1) C(16) C(21) -105.5(4) . . . . yes
N(2) Rh(1) C(17) C(16) 179.1(2) . . . . yes
N(2) Rh(1) C(17) C(18) -77.9(3) . . . . yes
N(2) Rh(1) C(19) C(18) 116.5(3) . . . . yes
N(2) Rh(1) C(19) C(20) -137.3(3) . . . . yes
N(2) Rh(1) C(20) C(19) 50.0(3) . . . . yes
N(2) Rh(1) C(20) C(21) 155.3(2) . . . . yes
N(2) C(6) S(2) C(5) -62.6(2) . . . . yes
N(2) C(6) C(7) C(8) 0.2(5) . . . . yes
N(2) C(10) S(3) C(11) 56.8(2) . . . . yes
N(2) C(10) C(9) C(8) -2.5(5) . . . . yes
N(3) Rh(1) N(1) C(1) 49.8(2) . . . . yes
N(3) Rh(1) N(1) C(5) -127.0(2) . . . . yes
N(3) Rh(1) N(2) C(6) 133.0(2) . . . . yes
N(3) Rh(1) N(2) C(10) -45.7(2) . . . . yes
N(3) Rh(1) C(16) C(17) 176.1(2) . . . . yes
N(3) Rh(1) C(16) C(21) 72.6(3) . . . . yes
N(3) Rh(1) C(17) C(16) -10.7(6) . . . . yes
N(3) Rh(1) C(17) C(18) 92.3(5) . . . . yes
N(3) Rh(1) C(19) C(18) -162.4(2) . . . . yes
N(3) Rh(1) C(19) C(20) -56.1(3) . . . . yes
N(3) Rh(1) C(20) C(19) 130.2(3) . . . . yes
N(3) Rh(1) C(20) C(21) -124.5(2) . . . . yes
N(3) C(11) S(3) C(10) -60.5(3) . . . . yes
N(3) C(11) C(12) C(13) 0.5(6) . . . . yes
N(3) C(15) S(1) C(1) 67.3(3) . . . . yes
N(3) C(15) C(14) C(13) 0.5(6) . . . . yes
C(1) S(1) C(15) C(14) -118.0(3) . . . . yes
C(1) N(1) Rh(1) C(16) -72.5(3) . . . . yes
C(1) N(1) Rh(1) C(17) -112.6(3) . . . . yes
C(1) N(1) Rh(1) C(19) -145.3(4) . . . . yes
C(1) N(1) Rh(1) C(20) -31.6(4) . . . . yes
C(1) N(1) C(5) C(4) 2.9(5) . . . . yes
C(1) C(2) C(3) C(4) 0.2(5) . . . . yes
C(2) C(1) S(1) C(15) 115.5(3) . . . . yes
C(2) C(1) N(1) C(5) -3.2(5) . . . . yes
C(2) C(3) C(4) C(5) -0.4(5) . . . . yes
C(4) C(5) S(2) C(6) -118.3(3) . . . . yes
C(5) S(2) C(6) C(7) 123.6(3) . . . . yes
C(5) N(1) Rh(1) C(16) 110.7(3) . . . . yes
C(5) N(1) Rh(1) C(17) 70.6(3) . . . . yes
C(5) N(1) Rh(1) C(19) 37.9(6) . . . . yes
C(5) N(1) Rh(1) C(20) 151.6(3) . . . . yes
C(6) N(2) Rh(1) C(16) -48.6(4) . . . . yes
C(6) N(2) Rh(1) C(17) -50.0(2) . . . . yes
C(6) N(2) Rh(1) C(19) -114.1(2) . . . . yes
C(6) N(2) Rh(1) C(20) -141.2(2) . . . . yes
C(6) N(2) C(10) C(9) 5.3(4) . . . . yes
C(6) C(7) C(8) C(9) 2.9(5) . . . . yes
C(7) C(6) N(2) C(10) -4.2(4) . . . . yes
C(7) C(8) C(9) C(10) -1.7(5) . . . . yes
C(9) C(10) S(3) C(11) -125.8(3) . . . . yes
C(10) S(3) C(11) C(12) 122.6(3) . . . . yes
C(10) N(2) Rh(1) C(16) 132.7(3) . . . . yes
C(10) N(2) Rh(1) C(17) 131.3(2) . . . . yes
C(10) N(2) Rh(1) C(19) 67.2(2) . . . . yes
C(10) N(2) Rh(1) C(20) 40.1(3) . . . . yes
C(11) N(3) Rh(1) C(16) -136.7(3) . . . . yes
C(11) N(3) Rh(1) C(17) -128.5(5) . . . . yes
C(11) N(3) Rh(1) C(19) -45.9(3) . . . . yes
C(11) N(3) Rh(1) C(20) -75.4(3) . . . . yes
C(11) N(3) C(15) C(14) 1.9(5) . . . . yes
C(11) C(12) C(13) C(14) 2.0(7) . . . . yes
C(12) C(11) N(3) C(15) -2.3(5) . . . . yes
C(12) C(13) C(14) C(15) -2.4(7) . . . . yes
C(15) N(3) Rh(1) C(16) 46.6(3) . . . . yes
C(15) N(3) Rh(1) C(17) 54.8(5) . . . . yes
C(15) N(3) Rh(1) C(19) 137.4(3) . . . . yes
C(15) N(3) Rh(1) C(20) 107.9(3) . . . . yes
C(16) Rh(1) C(17) C(18) 103.0(4) . . . . yes
C(16) Rh(1) C(19) C(18) -41.7(3) . . . . yes
C(16) Rh(1) C(19) C(20) 64.6(3) . . . . yes
C(16) Rh(1) C(20) C(19) -104.0(3) . . . . yes
C(16) Rh(1) C(20) C(21) 1.3(2) . . . . yes
C(16) C(17) Rh(1) C(19) -101.2(3) . . . . yes
C(16) C(17) Rh(1) C(20) -65.3(3) . . . . yes
C(16) C(17) C(18) C(19) 69.3(4) . . . . yes
C(16) C(17) C(18) C(22) -34.4(4) . . . . yes
C(16) C(21) C(20) C(19) 70.8(4) . . . . yes
C(16) C(21) C(22) C(18) -51.1(5) . . . . yes
C(17) Rh(1) C(16) C(21) -103.5(4) . . . . yes
C(17) Rh(1) C(19) C(18) -1.8(3) . . . . yes
C(17) Rh(1) C(19) C(20) 104.5(3) . . . . yes
C(17) Rh(1) C(20) C(19) -64.3(3) . . . . yes
C(17) Rh(1) C(20) C(21) 41.0(3) . . . . yes
C(17) C(16) Rh(1) C(19) 66.1(2) . . . . yes
C(17) C(16) Rh(1) C(20) 102.2(3) . . . . yes
C(17) C(16) C(21) C(20) -70.4(4) . . . . yes
C(17) C(16) C(21) C(22) 33.7(5) . . . . yes
C(17) C(18) C(19) C(20) -70.6(4) . . . . yes
C(17) C(18) C(22) C(21) 51.3(4) . . . . yes
C(18) C(17) Rh(1) C(19) 1.8(3) . . . . yes
C(18) C(17) Rh(1) C(20) 37.7(3) . . . . yes
C(18) C(17) C(16) C(21) 0.3(4) . . . . yes
C(18) C(19) Rh(1) C(20) -106.3(4) . . . . yes
C(18) C(19) C(20) C(21) -0.1(4) . . . . yes
C(18) C(22) C(21) C(20) 50.4(4) . . . . yes
C(19) Rh(1) C(16) C(21) -37.4(3) . . . . yes
C(19) Rh(1) C(20) C(21) 105.3(4) . . . . yes
C(19) C(18) C(22) C(21) -50.1(4) . . . . yes
C(19) C(20) C(21) C(22) -33.5(4) . . . . yes
C(20) Rh(1) C(16) C(21) -1.3(2) . . . . yes
C(20) C(19) C(18) C(22) 34.0(4) . . . . yes
C(23) C(24) C(25) C(26) -0.4(5) . . . . yes
C(23) C(28) C(27) C(26) 0.4(6) . . . . yes
C(23) B(1) C(29) C(30) 38.8(5) . . . . yes
C(23) B(1) C(29) C(34) -149.5(4) . . . . yes
C(23) B(1) C(35) C(36) -153.7(3) . . . . yes
C(23) B(1) C(35) C(40) 31.6(4) . . . . yes
C(23) B(1) C(41) C(42) 81.7(4) . . . . yes
C(23) B(1) C(41) C(46) -93.8(4) . . . . yes
C(24) C(23) C(28) C(27) 0.8(5) . . . . yes
C(24) C(23) B(1) C(29) 96.6(4) . . . . yes
C(24) C(23) B(1) C(35) -145.2(3) . . . . yes
C(24) C(23) B(1) C(41) -25.4(4) . . . . yes
C(24) C(25) C(26) C(27) 1.6(5) . . . . yes
C(25) C(24) C(23) C(28) -0.8(5) . . . . yes
C(25) C(24) C(23) B(1) -179.6(3) . . . . yes
C(25) C(26) C(27) C(28) -1.6(5) . . . . yes
C(27) C(28) C(23) B(1) 179.6(3) . . . . yes
C(28) C(23) B(1) C(29) -82.1(4) . . . . yes
C(28) C(23) B(1) C(35) 36.1(4) . . . . yes
C(28) C(23) B(1) C(41) 155.9(3) . . . . yes
C(29) C(30) C(31) C(32) 1.4(7) . . . . yes
C(29) C(34) C(33) C(32) 0.5(7) . . . . yes
C(29) B(1) C(35) C(36) -34.0(4) . . . . yes
C(29) B(1) C(35) C(40) 151.4(3) . . . . yes
C(29) B(1) C(41) C(42) -39.1(5) . . . . yes
C(29) B(1) C(41) C(46) 145.4(3) . . . . yes
C(30) C(29) C(34) C(33) 0.8(6) . . . . yes
C(30) C(29) B(1) C(35) -82.1(4) . . . . yes
C(30) C(29) B(1) C(41) 158.9(3) . . . . yes
C(30) C(31) C(32) C(33) 0.0(6) . . . . yes
C(31) C(30) C(29) C(34) -1.7(6) . . . . yes
C(31) C(30) C(29) B(1) 170.7(4) . . . . yes
C(31) C(32) C(33) C(34) -0.9(6) . . . . yes
C(33) C(34) C(29) B(1) -171.4(4) . . . . yes
C(34) C(29) B(1) C(35) 89.7(4) . . . . yes
C(34) C(29) B(1) C(41) -29.4(5) . . . . yes
C(35) C(36) C(37) C(38) -0.3(7) . . . . yes
C(35) C(40) C(39) C(38) -2.5(6) . . . . yes
C(35) B(1) C(41) C(42) -156.9(3) . . . . yes
C(35) B(1) C(41) C(46) 27.6(4) . . . . yes
C(36) C(35) C(40) C(39) 2.0(5) . . . . yes
C(36) C(35) B(1) C(41) 86.8(4) . . . . yes
C(36) C(37) C(38) C(39) -0.1(7) . . . . yes
C(37) C(36) C(35) C(40) -0.6(6) . . . . yes
C(37) C(36) C(35) B(1) -175.7(4) . . . . yes
C(37) C(38) C(39) C(40) 1.4(6) . . . . yes
C(39) C(40) C(35) B(1) 177.0(4) . . . . yes
C(40) C(35) B(1) C(41) -87.9(4) . . . . yes
C(41) C(42) C(43) C(44) 0.3(7) . . . . yes
C(41) C(46) C(45) C(44) 1.0(6) . . . . yes
C(42) C(41) C(46) C(45) -0.6(5) . . . . yes
C(42) C(43) C(44) C(45) 0.0(7) . . . . yes
C(43) C(42) C(41) C(46) 0.0(6) . . . . yes
C(43) C(42) C(41) B(1) -175.9(4) . . . . yes
C(43) C(44) C(45) C(46) -0.7(7) . . . . yes
C(45) C(46) C(41) B(1) 175.2(3) . . . . yes
C(45) C(46) C(41) B(1) 175.2(3) . . . . yes
