#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/49/7024974.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_7024974
loop_
_publ_author_name
'Seino, Hidetake'
'Misumi, Yoshiyuki'
'Hojo, Yoshihiro'
'Mizobe, Yasushi'
_publ_section_title
;
 Heterolytic H2 activation by rhodium thiolato complexes bearing the
 hydrotris(pyrazolyl)borato ligand and application to catalytic
 hydrogenation under mild conditions.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3072
_journal_page_last               3082
_journal_paper_doi               10.1039/b923557d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C26 H36 B N6 O3 Rh S '
_chemical_formula_sum            'C26 H36 B N6 O3 Rh S'
_chemical_formula_weight         626.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2009-08-09
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.7935(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.137(2)
_cell_length_b                   18.086(3)
_cell_length_c                   15.833(3)
_cell_measurement_reflns_used    9164
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.1
_cell_volume                     2830.7(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      113.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22692
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6749
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.0038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                5550
_reflns_number_total             6749
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b923557d.txt
_cod_data_source_block           '__[TpsRhH(SC6H4-2-COOH)]_THF'
_cod_original_cell_volume        2830.6(10)
_cod_original_formula_sum        'C26 H36 B N6 O3 Rh S '
_cod_database_code               7024974
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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
Rh(1) Rh 0.282240(10) 0.331660(10) 0.223810(10) 0.01529(3) Uani 1.00 1 d .
S(1) S 0.29536(5) 0.27833(3) 0.35693(3) 0.02191(12) Uani 1.00 1 d .
O(1) O 0.19716(13) 0.42610(7) 0.25872(8) 0.0188(3) Uani 1.00 1 d .
O(2) O 0.10203(15) 0.51054(7) 0.32493(10) 0.0248(3) Uani 1.00 1 d .
O(3) O 0.12890(15) 0.59688(7) 0.19713(10) 0.0309(4) Uani 1.00 1 d .
N(1) N 0.38441(15) 0.37750(8) 0.06894(10) 0.0176(4) Uani 1.00 1 d .
N(2) N 0.27052(15) 0.37739(8) 0.10220(10) 0.0165(3) Uani 1.00 1 d .
N(3) N 0.47360(16) 0.25797(8) 0.13888(10) 0.0195(4) Uani 1.00 1 d .
N(4) N 0.37092(16) 0.24401(8) 0.18083(10) 0.0185(4) Uani 1.00 1 d .
N(5) N 0.56526(16) 0.37850(8) 0.20677(10) 0.0181(4) Uani 1.00 1 d .
N(6) N 0.48021(16) 0.38484(8) 0.26280(10) 0.0186(4) Uani 1.00 1 d .
C(1) C 0.17092(19) 0.40918(9) 0.04372(12) 0.0180(4) Uani 1.00 1 d .
C(2) C 0.2218(2) 0.43016(10) -0.02802(13) 0.0203(5) Uani 1.00 1 d .
C(3) C 0.3559(2) 0.40946(9) -0.01023(12) 0.0187(4) Uani 1.00 1 d .
C(4) C 0.0318(2) 0.41639(13) 0.05917(15) 0.0250(5) Uani 1.00 1 d .
C(5) C 0.4584(2) 0.41708(13) -0.06476(14) 0.0244(5) Uani 1.00 1 d .
C(6) C 0.3521(2) 0.17017(10) 0.18059(13) 0.0216(4) Uani 1.00 1 d .
C(7) C 0.4453(2) 0.13727(11) 0.13928(15) 0.0272(5) Uani 1.00 1 d .
C(8) C 0.5194(2) 0.19295(11) 0.11360(14) 0.0246(5) Uani 1.00 1 d .
C(9) C 0.2443(2) 0.13395(13) 0.21657(17) 0.0281(6) Uani 1.00 1 d .
C(10) C 0.6314(2) 0.18873(14) 0.06628(18) 0.0335(6) Uani 1.00 1 d .
C(11) C 0.5471(2) 0.42269(10) 0.33154(13) 0.0202(4) Uani 1.00 1 d .
C(12) C 0.6761(2) 0.43989(11) 0.32037(14) 0.0230(5) Uani 1.00 1 d .
C(13) C 0.6855(2) 0.41135(10) 0.24125(13) 0.0210(4) Uani 1.00 1 d .
C(14) C 0.4841(2) 0.44311(12) 0.40509(14) 0.0247(5) Uani 1.00 1 d .
C(15) C 0.8004(2) 0.41244(14) 0.19694(16) 0.0283(6) Uani 1.00 1 d .
C(16) C 0.17834(19) 0.32132(10) 0.40634(12) 0.0184(4) Uani 1.00 1 d .
C(17) C 0.11687(19) 0.39201(10) 0.38749(12) 0.0180(4) Uani 1.00 1 d .
C(18) C 0.0262(2) 0.41770(11) 0.43683(13) 0.0232(5) Uani 1.00 1 d .
C(19) C -0.0060(2) 0.37597(12) 0.50209(14) 0.0290(5) Uani 1.00 1 d .
C(20) C 0.0556(2) 0.30720(12) 0.52117(14) 0.0278(5) Uani 1.00 1 d .
C(21) C 0.1453(2) 0.28157(11) 0.47544(13) 0.0241(5) Uani 1.00 1 d .
C(22) C 0.14339(19) 0.44137(10) 0.31919(12) 0.0179(4) Uani 1.00 1 d .
C(23) C 0.0735(2) 0.67058(13) 0.20074(18) 0.0340(6) Uani 1.00 1 d .
C(24) C 0.1806(2) 0.72390(13) 0.18646(17) 0.0333(6) Uani 1.00 1 d .
C(25) C 0.2584(3) 0.67910(14) 0.1330(2) 0.0456(8) Uani 1.00 1 d .
C(26) C 0.2550(2) 0.60166(13) 0.16929(17) 0.0326(6) Uani 1.00 1 d .
B(1) B 0.5136(2) 0.33814(12) 0.12038(15) 0.0196(5) Uani 1.00 1 d .
H(1) H 0.5879(18) 0.3364(9) 0.0821(12) 0.015(4) Uiso 1.00 1 d .
H(2) H 0.174(2) 0.4537(11) -0.0779(14) 0.031(6) Uiso 1.00 1 d .
H(3) H 0.029(2) 0.4551(12) 0.0977(15) 0.037(6) Uiso 1.00 1 d .
H(4) H -0.035(2) 0.4256(12) 0.0045(15) 0.035(6) Uiso 1.00 1 d .
H(5) H 0.005(2) 0.3739(13) 0.0846(16) 0.043(7) Uiso 1.00 1 d .
H(6) H 0.541(2) 0.4323(11) -0.0318(14) 0.029(6) Uiso 1.00 1 d .
H(7) H 0.432(2) 0.4531(12) -0.1077(15) 0.037(6) Uiso 1.00 1 d .
H(8) H 0.467(2) 0.3700(13) -0.0943(16) 0.044(7) Uiso 1.00 1 d .
H(9) H 0.456(2) 0.0856(11) 0.1310(13) 0.023(5) Uiso 1.00 1 d .
H(10) H 0.190(4) 0.097(2) 0.170(2) 0.020(9) Uiso 0.55 1 d P
H(11) H 0.283(5) 0.105(3) 0.263(3) 0.047(17) Uiso 0.55 1 d P
H(12) H 0.187(4) 0.168(2) 0.235(2) 0.014(9) Uiso 0.55 1 d P
H(13) H 0.603(2) 0.2066(13) 0.0113(17) 0.045(7) Uiso 1.00 1 d .
H(14) H 0.664(2) 0.1413(13) 0.0656(15) 0.040(6) Uiso 1.00 1 d .
H(15) H 0.712(2) 0.2191(11) 0.0921(14) 0.031(6) Uiso 1.00 1 d .
H(16) H 0.740(2) 0.4635(11) 0.3582(14) 0.029(6) Uiso 1.00 1 d .
H(17) H 0.553(2) 0.4609(10) 0.4506(13) 0.024(5) Uiso 1.00 1 d .
H(18) H 0.445(2) 0.4016(12) 0.4269(15) 0.039(6) Uiso 1.00 1 d .
H(19) H 0.416(2) 0.4807(11) 0.3908(13) 0.025(5) Uiso 1.00 1 d .
H(20) H 0.858(3) 0.4526(18) 0.216(2) 0.042(10) Uiso 0.80 1 d P
H(21) H 0.769(2) 0.4199(16) 0.1299(18) 0.022(8) Uiso 0.80 1 d P
H(22) H 0.853(3) 0.3723(19) 0.207(2) 0.044(10) Uiso 0.80 1 d P
H(23) H -0.012(2) 0.4646(11) 0.4236(13) 0.025(5) Uiso 1.00 1 d .
H(24) H -0.073(2) 0.3949(11) 0.5323(14) 0.031(6) Uiso 1.00 1 d .
H(25) H 0.033(2) 0.2774(11) 0.5635(14) 0.029(6) Uiso 1.00 1 d .
H(26) H 0.190(2) 0.2362(11) 0.4879(14) 0.028(5) Uiso 1.00 1 d .
H(27) H 0.114(2) 0.5352(13) 0.2864(16) 0.041(7) Uiso 1.00 1 d .
H(28) H 0.1401(17) 0.2918(9) 0.1963(11) 0.011(4) Uiso 1.00 1 d .
H(29) H 0.054(2) 0.6754(12) 0.2570(16) 0.041(7) Uiso 1.00 1 d .
H(30) H -0.007(2) 0.6726(13) 0.1592(17) 0.053(8) Uiso 1.00 1 d .
H(31) H 0.238(2) 0.7371(13) 0.2413(17) 0.048(7) Uiso 1.00 1 d .
H(32) H 0.148(2) 0.7671(13) 0.1573(15) 0.039(6) Uiso 1.00 1 d .
H(33) H 0.350(2) 0.6957(13) 0.1386(16) 0.047(7) Uiso 1.00 1 d .
H(34) H 0.209(3) 0.6821(17) 0.070(2) 0.093(12) Uiso 1.00 1 d .
H(35) H 0.328(2) 0.5912(12) 0.2207(15) 0.039(6) Uiso 1.00 1 d .
H(36) H 0.253(2) 0.5627(12) 0.1278(15) 0.039(6) Uiso 1.00 1 d .
H(37) H 0.238(4) 0.156(2) 0.276(3) 0.012(11) Uiso 0.45 1 d P
H(38) H 0.154(5) 0.141(3) 0.179(3) 0.028(13) Uiso 0.45 1 d P
H(39) H 0.266(7) 0.082(3) 0.233(5) 0.05(2) Uiso 0.45 1 d P
H(40) H 0.814(7) 0.3642(16) 0.177(6) 0.04(3) Uiso 0.20 1 d P
H(41) H 0.879(3) 0.429(6) 0.236(2) 0.04(3) Uiso 0.20 1 d P
H(42) H 0.780(5) 0.445(5) 0.149(4) 0.04(3) Uiso 0.20 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 0.003 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)
;
S S 0.125 0.123
;
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)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(1) Rh(1) O(1) 92.58(3) yes
S(1) Rh(1) N(2) 178.64(4) yes
S(1) Rh(1) N(4) 92.30(4) yes
S(1) Rh(1) N(6) 93.59(4) yes
O(1) Rh(1) N(2) 88.68(5) yes
O(1) Rh(1) N(4) 174.80(6) yes
O(1) Rh(1) N(6) 88.39(5) yes
N(2) Rh(1) N(4) 86.47(6) yes
N(2) Rh(1) N(6) 86.96(5) yes
N(4) Rh(1) N(6) 89.50(6) yes
Rh(1) S(1) C(16) 108.55(6) yes
Rh(1) O(1) C(22) 133.04(12) yes
C(23) O(3) C(26) 109.46(16) yes
N(2) N(1) C(3) 109.35(14) yes
N(2) N(1) B(1) 118.81(15) yes
C(3) N(1) B(1) 131.64(17) yes
Rh(1) N(2) N(1) 118.49(10) yes
Rh(1) N(2) C(1) 133.82(14) yes
N(1) N(2) C(1) 107.69(15) yes
N(4) N(3) C(8) 109.16(15) yes
N(4) N(3) B(1) 121.33(15) yes
C(8) N(3) B(1) 129.32(18) yes
Rh(1) N(4) N(3) 117.42(10) yes
Rh(1) N(4) C(6) 135.00(14) yes
N(3) N(4) C(6) 107.56(15) yes
N(6) N(5) C(13) 109.90(15) yes
N(6) N(5) B(1) 118.44(15) yes
C(13) N(5) B(1) 131.66(18) yes
Rh(1) N(6) N(5) 116.70(10) yes
Rh(1) N(6) C(11) 136.33(14) yes
N(5) N(6) C(11) 106.94(15) yes
N(2) C(1) C(2) 108.69(17) yes
N(2) C(1) C(4) 121.36(18) yes
C(2) C(1) C(4) 129.94(16) yes
C(1) C(2) C(3) 106.53(16) yes
N(1) C(3) C(2) 107.73(18) yes
N(1) C(3) C(5) 122.72(16) yes
C(2) C(3) C(5) 129.53(17) yes
N(4) C(6) C(7) 108.28(18) yes
N(4) C(6) C(9) 123.28(19) yes
C(7) C(6) C(9) 128.39(18) yes
C(6) C(7) C(8) 107.34(18) yes
N(3) C(8) C(7) 107.64(19) yes
N(3) C(8) C(10) 122.68(19) yes
C(7) C(8) C(10) 129.7(2) yes
N(6) C(11) C(12) 109.40(19) yes
N(6) C(11) C(14) 122.29(18) yes
C(12) C(11) C(14) 128.28(17) yes
C(11) C(12) C(13) 106.71(17) yes
N(5) C(13) C(12) 107.05(18) yes
N(5) C(13) C(15) 122.92(18) yes
C(12) C(13) C(15) 130.03(18) yes
S(1) C(16) C(17) 128.04(15) yes
S(1) C(16) C(21) 115.04(14) yes
C(17) C(16) C(21) 116.88(18) yes
C(16) C(17) C(18) 119.22(18) yes
C(16) C(17) C(22) 123.75(18) yes
C(18) C(17) C(22) 117.03(16) yes
C(17) C(18) C(19) 121.82(18) yes
C(18) C(19) C(20) 118.8(2) yes
C(19) C(20) C(21) 120.5(2) yes
C(16) C(21) C(20) 122.67(18) yes
O(1) C(22) O(2) 117.66(17) yes
O(1) C(22) C(17) 128.20(16) yes
O(2) C(22) C(17) 114.14(17) yes
O(3) C(23) C(24) 106.5(2) yes
C(23) C(24) C(25) 102.9(2) yes
C(24) C(25) C(26) 103.0(2) yes
O(3) C(26) C(25) 105.5(2) yes
N(1) B(1) N(3) 107.59(14) yes
N(1) B(1) N(5) 109.31(16) yes
N(3) B(1) N(5) 109.14(16) yes
S(1) Rh(1) H(28) 85.7(6) no
O(1) Rh(1) H(28) 92.4(6) no
N(2) Rh(1) H(28) 93.7(6) no
N(4) Rh(1) H(28) 89.8(6) no
N(6) Rh(1) H(28) 179.0(6) no
C(22) O(2) H(27) 112.2(18) no
C(1) C(2) H(2) 126.3(15) no
C(3) C(2) H(2) 127.2(15) no
C(1) C(4) H(3) 109.9(14) no
C(1) C(4) H(4) 111.2(15) no
C(1) C(4) H(5) 111.9(15) no
H(3) C(4) H(4) 109.4(18) no
H(3) C(4) H(5) 106(2) no
H(4) C(4) H(5) 108.0(19) no
C(3) C(5) H(6) 110.9(15) no
C(3) C(5) H(7) 111.2(15) no
C(3) C(5) H(8) 110.0(15) no
H(6) C(5) H(7) 106.2(19) no
H(6) C(5) H(8) 111.1(19) no
H(7) C(5) H(8) 107(2) no
C(6) C(7) H(9) 126.1(13) no
C(8) C(7) H(9) 126.6(13) no
C(6) C(9) H(10) 109(2) no
C(6) C(9) H(11) 110(3) no
C(6) C(9) H(12) 113(2) no
C(6) C(9) H(37) 112(2) no
C(6) C(9) H(38) 112(3) no
C(6) C(9) H(39) 112(4) no
H(10) C(9) H(11) 105(4) no
H(10) C(9) H(12) 111(3) no
H(11) C(9) H(12) 109(4) no
H(37) C(9) H(38) 105(4) no
H(37) C(9) H(39) 100(5) no
H(38) C(9) H(39) 114(5) no
C(8) C(10) H(13) 110.4(17) no
C(8) C(10) H(14) 111.4(16) no
C(8) C(10) H(15) 114.2(14) no
H(13) C(10) H(14) 111(2) no
H(13) C(10) H(15) 105(2) no
H(14) C(10) H(15) 105.1(18) no
C(11) C(12) H(16) 125.7(16) no
C(13) C(12) H(16) 127.6(16) no
C(11) C(14) H(17) 107.7(14) no
C(11) C(14) H(18) 112.0(15) no
C(11) C(14) H(19) 113.6(13) no
H(17) C(14) H(18) 107.1(18) no
H(17) C(14) H(19) 108.3(17) no
H(18) C(14) H(19) 107.9(19) no
C(13) C(15) H(20) 110(2) no
C(13) C(15) H(21) 112.6(15) no
C(13) C(15) H(22) 114(2) no
C(13) C(15) H(40) 109(5) no
C(13) C(15) H(41) 109(2) no
C(13) C(15) H(42) 109(3) no
H(20) C(15) H(21) 105(2) no
H(20) C(15) H(22) 106(2) no
H(21) C(15) H(22) 109(2) no
H(40) C(15) H(41) 109(7) no
H(40) C(15) H(42) 109(8) no
H(41) C(15) H(42) 109(6) no
C(17) C(18) H(23) 117.7(14) no
C(19) C(18) H(23) 120.5(14) no
C(18) C(19) H(24) 118.8(12) no
C(20) C(19) H(24) 122.3(12) no
C(19) C(20) H(25) 120.4(14) no
C(21) C(20) H(25) 119.0(14) no
C(16) C(21) H(26) 115.2(14) no
C(20) C(21) H(26) 122.1(14) no
O(3) C(23) H(29) 106.3(13) no
O(3) C(23) H(30) 107.1(15) no
C(24) C(23) H(29) 112.6(13) no
C(24) C(23) H(30) 114.6(17) no
H(29) C(23) H(30) 109(2) no
C(23) C(24) H(31) 109.7(16) no
C(23) C(24) H(32) 115.2(15) no
C(25) C(24) H(31) 110.5(16) no
C(25) C(24) H(32) 110.0(16) no
H(31) C(24) H(32) 108(2) no
C(24) C(25) H(33) 113.1(15) no
C(24) C(25) H(34) 109(2) no
C(26) C(25) H(33) 110.9(14) no
C(26) C(25) H(34) 112.0(18) no
H(33) C(25) H(34) 109(2) no
O(3) C(26) H(35) 106.8(15) no
O(3) C(26) H(36) 106.2(15) no
C(25) C(26) H(35) 114.4(13) no
C(25) C(26) H(36) 114.7(15) no
H(35) C(26) H(36) 108.7(19) no
N(1) B(1) H(1) 109.6(9) no
N(3) B(1) H(1) 109.0(9) no
N(5) B(1) H(1) 112.1(9) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh(1) S(1) 2.2948(5) yes
Rh(1) O(1) 2.0440(13) yes
Rh(1) N(2) 2.0746(15) yes
Rh(1) N(4) 2.0137(15) yes
Rh(1) N(6) 2.1874(15) yes
S(1) C(16) 1.742(2) yes
O(1) C(22) 1.233(2) yes
O(2) C(22) 1.329(2) yes
O(3) C(23) 1.453(2) yes
O(3) C(26) 1.444(3) yes
N(1) N(2) 1.371(2) yes
N(1) C(3) 1.352(2) yes
N(1) B(1) 1.553(2) yes
N(2) C(1) 1.339(2) yes
N(3) N(4) 1.376(2) yes
N(3) C(8) 1.357(2) yes
N(3) B(1) 1.551(2) yes
N(4) C(6) 1.349(2) yes
N(5) N(6) 1.372(2) yes
N(5) C(13) 1.357(2) yes
N(5) B(1) 1.536(2) yes
N(6) C(11) 1.336(2) yes
C(1) C(2) 1.400(3) yes
C(1) C(4) 1.490(3) yes
C(2) C(3) 1.377(2) yes
C(3) C(5) 1.497(3) yes
C(6) C(7) 1.395(3) yes
C(6) C(9) 1.491(3) yes
C(7) C(8) 1.371(3) yes
C(8) C(10) 1.494(3) yes
C(11) C(12) 1.393(3) yes
C(11) C(14) 1.493(3) yes
C(12) C(13) 1.377(3) yes
C(13) C(15) 1.486(3) yes
C(16) C(17) 1.425(2) yes
C(16) C(21) 1.410(2) yes
C(17) C(18) 1.411(3) yes
C(17) C(22) 1.472(2) yes
C(18) C(19) 1.376(3) yes
C(19) C(20) 1.395(3) yes
C(20) C(21) 1.363(3) yes
C(23) C(24) 1.506(3) yes
C(24) C(25) 1.513(4) yes
C(25) C(26) 1.517(3) yes
Rh(1) H(28) 1.583(16) no
O(2) H(27) 0.79(2) no
C(2) H(2) 0.93(2) no
C(4) H(3) 0.93(2) no
C(4) H(4) 0.99(2) no
C(4) H(5) 0.93(2) no
C(5) H(6) 0.92(2) no
C(5) H(7) 0.94(2) no
C(5) H(8) 0.98(2) no
C(7) H(9) 0.95(2) no
C(9) H(10) 1.05(3) no
C(9) H(11) 0.91(6) no
C(9) H(12) 0.93(4) no
C(9) H(37) 1.04(5) no
C(9) H(38) 0.98(4) no
C(9) H(39) 0.99(7) no
C(10) H(13) 0.91(2) no
C(10) H(14) 0.92(2) no
C(10) H(15) 0.99(2) no
C(12) H(16) 0.89(2) no
C(14) H(17) 0.944(19) no
C(14) H(18) 0.95(2) no
C(14) H(19) 0.96(2) no
C(15) H(20) 0.94(3) no
C(15) H(21) 1.05(2) no
C(15) H(22) 0.89(3) no
C(15) H(40) 0.95(4) no
C(15) H(41) 0.95(5) no
C(15) H(42) 0.95(8) no
C(18) H(23) 0.94(2) no
C(19) H(24) 0.97(2) no
C(20) H(25) 0.93(2) no
C(21) H(26) 0.94(2) no
C(23) H(29) 0.96(2) no
C(23) H(30) 0.93(2) no
C(24) H(31) 0.96(2) no
C(24) H(32) 0.93(2) no
C(25) H(33) 0.96(2) no
C(25) H(34) 1.01(3) no
C(26) H(35) 0.99(2) no
C(26) H(36) 0.96(2) no
B(1) H(1) 1.07(2) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
O(1) O(3) 3.2667(17)
O(2) O(3) 2.617(2)
O(3) H(27) 1.83(2)
