#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/87/4078712.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_4078712
loop_
_publ_author_name
'Kure, Bunsho'
'Taniguchi, Ayami'
'Nakajima, Takayuki'
'Tanase, Tomoaki'
_publ_section_title
;
 Hydride-Bridged NiRh Complexes with Tunable N3S2Dithiolato Ligands and
 Their Utilization as Catalysts for Hydrogenation of Aldehydes and CO2in
 Aqueous Media
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              4791
_journal_paper_doi               10.1021/om300350u
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C23 H46 N4 Ni O4.50 Rh S2 '
_chemical_formula_sum            'C23 H46 N4 Ni O4.5 Rh S2'
_chemical_formula_weight         676.37
_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                111.789(2)
_cell_angle_beta                 95.6140(18)
_cell_angle_gamma                101.892(5)
_cell_formula_units_Z            2
_cell_length_a                   8.406(3)
_cell_length_b                   13.931(5)
_cell_length_c                   14.394(5)
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     1503.1(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Mercury 3.0'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12785
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             706.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6292
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1151P)²+0.8079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                5631
_reflns_number_total             6292
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om300350u_si_002.cif
_cod_data_source_block           '_complex[4b]NO3.1.5H2Ol'
_cod_original_cell_volume        1503.2(9)
_cod_original_formula_sum        'C23 H46 N4 Ni O4.50 Rh S2 '
_cod_database_code               4078712
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Rh(1) Rh 0.39083(2) 0.119790(16) 0.320140(14) 0.02000(12) Uani 1.00 1 d .
Ni(1) Ni 0.34304(4) 0.22875(3) 0.20165(2) 0.01750(13) Uani 1.00 1 d .
S(1) S 0.14222(8) 0.16623(5) 0.27965(5) 0.02221(16) Uani 1.00 1 d .
S(2) S 0.39970(9) 0.06100(5) 0.14509(5) 0.02401(16) Uani 1.00 1 d .
O(1) O 1.0957(17) 0.5673(8) 0.4818(11) 0.099(4) Uani 0.50 1 d P
O(2) O 0.9442(10) 0.4983(6) 0.4133(5) 0.0592(16) Uani 0.50 1 d P
O(3) O 0.8783(9) 0.4352(8) 0.4475(7) 0.079(3) Uani 0.50 1 d P
O(4) O 0.1138(12) 0.6174(8) 0.1754(6) 0.101(2) Uiso 0.50 1 d P
O(5) O 0.1084(18) 0.5288(16) 0.0076(7) 0.186(7) Uiso 0.50 1 d P
O(6) O -0.1351(13) 0.5003(12) 0.0581(10) 0.157(5) Uiso 0.50 1 d P
O(7) O -0.0454(10) -0.3577(5) 0.3382(6) 0.166(3) Uani 1.00 1 d .
O(8) O -0.5701(15) 0.5907(7) 0.1102(7) 0.110(3) Uani 0.50 1 d P
N(1) N 0.3711(3) 0.38499(18) 0.30266(18) 0.0251(5) Uani 1.00 1 d .
N(2) N 0.2182(3) 0.26722(18) 0.09147(18) 0.0234(4) Uani 1.00 1 d .
N(3) N 0.5567(3) 0.2896(2) 0.16123(19) 0.0254(5) Uani 1.00 1 d .
N(4) N 1.0000 0.5000 0.5000 0.0489(11) Uani 1.00 2 d S
N(5) N 0.0181(12) 0.5443(10) 0.0854(6) 0.191(10) Uiso 0.50 1 d P
C(1) C 0.1485(4) 0.2996(2) 0.3732(2) 0.0302(6) Uani 1.00 1 d .
C(2) C 0.3136(4) 0.3837(2) 0.3962(2) 0.0299(6) Uani 1.00 1 d .
C(3) C 0.6116(4) 0.1101(2) 0.1296(2) 0.0327(6) Uani 1.00 1 d .
C(4) C 0.6781(3) 0.2311(2) 0.1763(2) 0.0311(6) Uani 1.00 1 d .
C(5) C 0.2767(4) 0.4363(2) 0.2502(2) 0.0293(6) Uani 1.00 1 d .
C(6) C 0.1505(4) 0.3542(2) 0.1570(2) 0.0283(6) Uani 1.00 1 d .
C(7) C 0.3467(4) 0.3067(2) 0.0395(2) 0.0291(6) Uani 1.00 1 d .
C(8) C 0.5023(4) 0.2692(2) 0.0524(2) 0.0298(6) Uani 1.00 1 d .
C(9) C 0.6202(4) 0.4069(2) 0.2264(2) 0.0332(6) Uani 1.00 1 d .
C(10) C 0.5528(4) 0.4344(2) 0.3245(2) 0.0324(6) Uani 1.00 1 d .
C(11) C 0.0738(3) 0.1779(2) 0.0168(2) 0.0262(5) Uani 1.00 1 d .
C(12) C -0.0383(4) 0.2160(2) -0.0453(2) 0.0364(7) Uani 1.00 1 d .
C(13) C 0.1300(4) 0.0850(2) -0.0550(2) 0.0339(7) Uani 1.00 1 d .
C(14) C 0.4628(4) -0.0159(2) 0.3426(2) 0.0349(7) Uani 1.00 1 d .
C(15) C 0.3132(4) -0.0096(2) 0.3765(2) 0.0330(6) Uani 1.00 1 d .
C(16) C 0.3425(4) 0.0948(2) 0.4580(2) 0.0315(6) Uani 1.00 1 d .
C(17) C 0.5112(4) 0.1513(2) 0.4749(2) 0.0296(6) Uani 1.00 1 d .
C(18) C 0.5864(4) 0.0840(3) 0.4001(2) 0.0331(6) Uani 1.00 1 d .
C(19) C 0.4870(7) -0.1125(3) 0.2580(3) 0.0600(13) Uani 1.00 1 d .
C(20) C 0.1497(6) -0.0934(4) 0.3402(3) 0.0593(12) Uani 1.00 1 d .
C(21) C 0.2185(5) 0.1348(4) 0.5197(3) 0.0563(12) Uani 1.00 1 d .
C(22) C 0.5977(7) 0.2590(3) 0.5571(3) 0.0583(12) Uani 1.00 1 d .
C(23) C 0.7646(5) 0.1064(5) 0.3918(4) 0.0627(14) Uani 1.00 1 d .
H(1) H 0.485(5) 0.224(3) 0.322(3) 0.041(11) Uiso 1.00 1 c .
H(2) H 0.3764 0.3860 0.0682 0.035 Uiso 1.00 1 c R
H(3) H 0.3001 0.2803 -0.0341 0.035 Uiso 1.00 1 c R
H(4) H 0.0539 0.3220 0.1797 0.034 Uiso 1.00 1 c R
H(5) H 0.1114 0.3912 0.1159 0.034 Uiso 1.00 1 c R
H(6) H 0.7177 0.2550 0.2504 0.037 Uiso 1.00 1 c R
H(7) H 0.7746 0.2505 0.1465 0.037 Uiso 1.00 1 c R
H(8) H 0.3004 0.4554 0.4372 0.036 Uiso 1.00 1 c R
H(9) H 0.3989 0.3687 0.4373 0.036 Uiso 1.00 1 c R
H(10) H 0.4793 0.1917 0.0098 0.036 Uiso 1.00 1 c R
H(11) H 0.5918 0.3078 0.0294 0.036 Uiso 1.00 1 c R
H(12) H 0.3553 0.4840 0.2290 0.035 Uiso 1.00 1 c R
H(13) H 0.2187 0.4808 0.2986 0.035 Uiso 1.00 1 c R
H(14) H 0.5857 0.4483 0.1888 0.040 Uiso 1.00 1 c R
H(15) H 0.7427 0.4267 0.2426 0.040 Uiso 1.00 1 c R
H(16) H 0.6864 0.0793 0.1608 0.039 Uiso 1.00 1 c R
H(17) H 0.6143 0.0834 0.0558 0.039 Uiso 1.00 1 c R
H(18) H 0.6096 0.4080 0.3699 0.039 Uiso 1.00 1 c R
H(19) H 0.5754 0.5131 0.3600 0.039 Uiso 1.00 1 c R
H(20) H 0.0585 0.3248 0.3477 0.036 Uiso 1.00 1 c R
H(21) H 0.1267 0.2940 0.4376 0.036 Uiso 1.00 1 c R
H(22) H 0.0042 0.1493 0.0579 0.031 Uiso 1.00 1 c R
H(23) H -0.1259 0.2375 -0.0088 0.044 Uiso 1.00 1 c R
H(24) H -0.0881 0.1575 -0.1120 0.044 Uiso 1.00 1 c R
H(25) H 0.0278 0.2772 -0.0549 0.044 Uiso 1.00 1 c R
H(26) H 0.1496 0.0970 -0.1163 0.041 Uiso 1.00 1 c R
H(27) H 0.0438 0.0181 -0.0742 0.041 Uiso 1.00 1 c R
H(28) H 0.2326 0.0801 -0.0205 0.041 Uiso 1.00 1 c R
H(29) H 0.7149 0.2769 0.5527 0.070 Uiso 1.00 1 c R
H(30) H 0.5881 0.2575 0.6239 0.070 Uiso 1.00 1 c R
H(31) H 0.5466 0.3131 0.5486 0.070 Uiso 1.00 1 c R
H(32) H 0.7830 0.0452 0.3364 0.075 Uiso 1.00 1 c R
H(33) H 0.8331 0.1182 0.4561 0.075 Uiso 1.00 1 c R
H(34) H 0.7947 0.1706 0.3774 0.075 Uiso 1.00 1 c R
H(35) H 0.0704 -0.0667 0.3820 0.071 Uiso 1.00 1 c R
H(36) H 0.1651 -0.1589 0.3461 0.071 Uiso 1.00 1 c R
H(37) H 0.1073 -0.1092 0.2687 0.071 Uiso 1.00 1 c R
H(38) H 0.2718 0.2056 0.5738 0.068 Uiso 1.00 1 c R
H(39) H 0.1753 0.0849 0.5502 0.068 Uiso 1.00 1 c R
H(40) H 0.1271 0.1399 0.4755 0.068 Uiso 1.00 1 c R
H(41) H 0.3816 -0.1679 0.2295 0.072 Uiso 1.00 1 c R
H(42) H 0.5695 -0.1407 0.2853 0.072 Uiso 1.00 1 c R
H(43) H 0.5256 -0.0918 0.2044 0.072 Uiso 1.00 1 c R
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)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.339 1.112
;
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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ni(1) Rh(1) S(1) 53.34(2) yes . .
Ni(1) Rh(1) S(2) 54.27(2) yes . .
Ni(1) Rh(1) C(14) 150.74(9) yes . .
Ni(1) Rh(1) C(15) 153.70(8) yes . .
Ni(1) Rh(1) C(16) 146.27(10) yes . .
Ni(1) Rh(1) C(17) 139.37(9) yes . .
Ni(1) Rh(1) C(18) 141.12(10) yes . .
S(1) Rh(1) S(2) 86.57(2) yes . .
S(1) Rh(1) C(14) 138.14(9) yes . .
S(1) Rh(1) C(15) 105.35(9) yes . .
S(1) Rh(1) C(16) 98.73(10) yes . .
S(1) Rh(1) C(17) 124.82(9) yes . .
S(1) Rh(1) C(18) 162.04(10) yes . .
S(2) Rh(1) C(14) 96.72(9) yes . .
S(2) Rh(1) C(15) 115.83(7) yes . .
S(2) Rh(1) C(16) 153.67(8) yes . .
S(2) Rh(1) C(17) 148.41(9) yes . .
S(2) Rh(1) C(18) 110.73(9) yes . .
C(14) Rh(1) C(15) 36.55(14) yes . .
C(14) Rh(1) C(16) 62.33(14) yes . .
C(14) Rh(1) C(17) 63.35(12) yes . .
C(14) Rh(1) C(18) 38.42(12) yes . .
C(15) Rh(1) C(16) 37.88(11) yes . .
C(15) Rh(1) C(17) 63.36(11) yes . .
C(15) Rh(1) C(18) 63.45(13) yes . .
C(16) Rh(1) C(17) 37.71(11) yes . .
C(16) Rh(1) C(18) 63.66(14) yes . .
C(17) Rh(1) C(18) 38.50(13) yes . .
Rh(1) Ni(1) S(1) 56.01(2) yes . .
Rh(1) Ni(1) S(2) 54.86(2) yes . .
Rh(1) Ni(1) N(1) 105.35(8) yes . .
Rh(1) Ni(1) N(2) 157.69(6) yes . .
Rh(1) Ni(1) N(3) 113.22(8) yes . .
S(1) Ni(1) S(2) 88.79(2) yes . .
S(1) Ni(1) N(1) 91.02(7) yes . .
S(1) Ni(1) N(2) 106.20(7) yes . .
S(1) Ni(1) N(3) 167.20(8) yes . .
S(2) Ni(1) N(1) 155.06(8) yes . .
S(2) Ni(1) N(2) 117.06(6) yes . .
S(2) Ni(1) N(3) 89.39(8) yes . .
N(1) Ni(1) N(2) 86.90(9) yes . .
N(1) Ni(1) N(3) 85.32(10) yes . .
N(2) Ni(1) N(3) 85.88(11) yes . .
Rh(1) S(1) Ni(1) 70.65(2) yes . .
Rh(1) S(1) C(1) 109.41(11) yes . .
Ni(1) S(1) C(1) 94.56(11) yes . .
Rh(1) S(2) Ni(1) 70.87(2) yes . .
Rh(1) S(2) C(3) 109.38(9) yes . .
Ni(1) S(2) C(3) 95.17(12) yes . .
O(2) O(1) O(3) 118.8(13) yes . 2_766
O(2) O(1) N(4) 56.7(6) yes . .
O(3) O(1) N(4) 62.2(10) yes 2_766 .
O(1) O(2) O(3) 109.5(10) yes . .
O(1) O(2) N(4) 53.4(7) yes . .
O(3) O(2) N(4) 56.3(5) yes . .
O(1) O(3) O(2) 130.9(9) yes 2_766 .
O(1) O(3) N(4) 66.9(8) yes 2_766 .
O(2) O(3) N(4) 64.3(5) yes . .
O(6) O(5) N(5) 159.9(16) yes 2_565 .
O(6) O(5) N(5) 57.1(9) yes 2_565 2_565
N(5) O(5) N(5) 103.3(10) yes . 2_565
O(5) O(6) N(5) 83.6(12) yes 2_565 .
Ni(1) N(1) C(2) 108.72(18) yes . .
Ni(1) N(1) C(5) 107.83(15) yes . .
Ni(1) N(1) C(10) 104.01(18) yes . .
C(2) N(1) C(5) 113.2(2) yes . .
C(2) N(1) C(10) 110.8(2) yes . .
C(5) N(1) C(10) 111.7(2) yes . .
Ni(1) N(2) C(6) 101.21(19) yes . .
Ni(1) N(2) C(7) 106.77(19) yes . .
Ni(1) N(2) C(11) 115.2(2) yes . .
C(6) N(2) C(7) 112.5(2) yes . .
C(6) N(2) C(11) 108.1(2) yes . .
C(7) N(2) C(11) 112.7(2) yes . .
Ni(1) N(3) C(4) 107.5(2) yes . .
Ni(1) N(3) C(8) 103.47(17) yes . .
Ni(1) N(3) C(9) 109.4(2) yes . .
C(4) N(3) C(8) 113.5(2) yes . .
C(4) N(3) C(9) 111.0(2) yes . .
C(8) N(3) C(9) 111.5(2) yes . .
O(1) N(4) O(1) 180.0(13) yes . 2_766
O(1) N(4) O(2) 69.9(8) yes . .
O(1) N(4) O(2) 110.1(8) yes . 2_766
O(1) N(4) O(3) 129.2(9) yes . .
O(1) N(4) O(3) 50.8(9) yes . 2_766
O(1) N(4) O(2) 110.1(8) yes 2_766 .
O(1) N(4) O(2) 69.9(8) yes 2_766 2_766
O(1) N(4) O(3) 50.8(9) yes 2_766 .
O(1) N(4) O(3) 129.2(9) yes 2_766 2_766
O(2) N(4) O(2) 180.0(7) yes . 2_766
O(2) N(4) O(3) 59.4(7) yes . .
O(2) N(4) O(3) 120.6(7) yes . 2_766
O(2) N(4) O(3) 120.6(7) yes 2_766 .
O(2) N(4) O(3) 59.4(7) yes 2_766 2_766
O(3) N(4) O(3) 180.0(11) yes . 2_766
O(4) N(5) O(5) 110.6(9) yes . .
O(4) N(5) O(5) 171.1(12) yes . 2_565
O(4) N(5) O(6) 132.7(11) yes . .
O(5) N(5) O(5) 76.7(8) yes . 2_565
O(5) N(5) O(6) 116.0(9) yes . .
O(5) N(5) O(6) 39.3(8) yes 2_565 .
S(1) C(1) C(2) 114.2(2) yes . .
N(1) C(2) C(1) 112.7(2) yes . .
S(2) C(3) C(4) 114.7(2) yes . .
N(3) C(4) C(3) 114.5(2) yes . .
N(1) C(5) C(6) 112.3(2) yes . .
N(2) C(6) C(5) 113.1(2) yes . .
N(2) C(7) C(8) 111.7(3) yes . .
N(3) C(8) C(7) 110.4(2) yes . .
N(3) C(9) C(10) 110.2(2) yes . .
N(1) C(10) C(9) 110.7(2) yes . .
N(2) C(11) C(12) 113.5(2) yes . .
N(2) C(11) C(13) 112.3(2) yes . .
C(12) C(11) C(13) 109.8(2) yes . .
Rh(1) C(14) C(15) 72.7(2) yes . .
Rh(1) C(14) C(18) 68.5(2) yes . .
Rh(1) C(14) C(19) 124.4(3) yes . .
C(15) C(14) C(18) 109.2(2) yes . .
C(15) C(14) C(19) 124.4(3) yes . .
C(18) C(14) C(19) 126.3(3) yes . .
Rh(1) C(15) C(14) 70.8(2) yes . .
Rh(1) C(15) C(16) 69.3(2) yes . .
Rh(1) C(15) C(20) 125.9(3) yes . .
C(14) C(15) C(16) 107.1(2) yes . .
C(14) C(15) C(20) 128.8(3) yes . .
C(16) C(15) C(20) 124.1(3) yes . .
Rh(1) C(16) C(15) 72.8(2) yes . .
Rh(1) C(16) C(17) 71.1(2) yes . .
Rh(1) C(16) C(21) 125.4(3) yes . .
C(15) C(16) C(17) 109.1(3) yes . .
C(15) C(16) C(21) 125.5(3) yes . .
C(17) C(16) C(21) 125.2(2) yes . .
Rh(1) C(17) C(16) 71.19(19) yes . .
Rh(1) C(17) C(18) 69.34(19) yes . .
Rh(1) C(17) C(22) 126.1(3) yes . .
C(16) C(17) C(18) 107.1(2) yes . .
C(16) C(17) C(22) 127.0(3) yes . .
C(18) C(17) C(22) 125.9(3) yes . .
Rh(1) C(18) C(14) 73.1(2) yes . .
Rh(1) C(18) C(17) 72.2(2) yes . .
Rh(1) C(18) C(23) 126.4(3) yes . .
C(14) C(18) C(17) 107.3(2) yes . .
C(14) C(18) C(23) 125.6(3) yes . .
C(17) C(18) C(23) 126.6(3) yes . .
Ni(1) Rh(1) H(1) 47.2(18) no . .
S(1) Rh(1) H(1) 87.5(19) no . .
S(2) Rh(1) H(1) 82.1(17) no . .
C(14) Rh(1) H(1) 134.4(19) no . .
C(15) Rh(1) H(1) 158.0(18) no . .
C(16) Rh(1) H(1) 123.7(17) no . .
C(17) Rh(1) H(1) 94.7(17) no . .
C(18) Rh(1) H(1) 99.3(19) no . .
Rh(1) Ni(1) H(1) 32.8(12) no . .
S(1) Ni(1) H(1) 78.8(13) no . .
S(2) Ni(1) H(1) 73.1(12) no . .
N(1) Ni(1) H(1) 82.4(12) no . .
N(2) Ni(1) H(1) 168.3(12) no . .
N(3) Ni(1) H(1) 88.6(13) no . .
S(1) C(1) H(20) 108.7 no . .
S(1) C(1) H(21) 108.7 no . .
C(2) C(1) H(20) 108.7 no . .
C(2) C(1) H(21) 108.7 no . .
H(20) C(1) H(21) 107.6 no . .
N(1) C(2) H(8) 109.1 no . .
N(1) C(2) H(9) 109.1 no . .
C(1) C(2) H(8) 109.1 no . .
C(1) C(2) H(9) 109.1 no . .
H(8) C(2) H(9) 107.8 no . .
S(2) C(3) H(16) 108.6 no . .
S(2) C(3) H(17) 108.6 no . .
C(4) C(3) H(16) 108.6 no . .
C(4) C(3) H(17) 108.6 no . .
H(16) C(3) H(17) 107.6 no . .
N(3) C(4) H(6) 108.6 no . .
N(3) C(4) H(7) 108.6 no . .
C(3) C(4) H(6) 108.6 no . .
C(3) C(4) H(7) 108.6 no . .
H(6) C(4) H(7) 107.6 no . .
N(1) C(5) H(12) 109.1 no . .
N(1) C(5) H(13) 109.1 no . .
C(6) C(5) H(12) 109.1 no . .
C(6) C(5) H(13) 109.2 no . .
H(12) C(5) H(13) 107.9 no . .
N(2) C(6) H(4) 109.0 no . .
N(2) C(6) H(5) 109.0 no . .
C(5) C(6) H(4) 109.0 no . .
C(5) C(6) H(5) 109.0 no . .
H(4) C(6) H(5) 107.8 no . .
N(2) C(7) H(2) 109.3 no . .
N(2) C(7) H(3) 109.3 no . .
C(8) C(7) H(2) 109.3 no . .
C(8) C(7) H(3) 109.3 no . .
H(2) C(7) H(3) 107.9 no . .
N(3) C(8) H(10) 109.6 no . .
N(3) C(8) H(11) 109.6 no . .
C(7) C(8) H(10) 109.6 no . .
C(7) C(8) H(11) 109.6 no . .
H(10) C(8) H(11) 108.1 no . .
N(3) C(9) H(14) 109.6 no . .
N(3) C(9) H(15) 109.6 no . .
C(10) C(9) H(14) 109.6 no . .
C(10) C(9) H(15) 109.6 no . .
H(14) C(9) H(15) 108.1 no . .
N(1) C(10) H(18) 109.5 no . .
N(1) C(10) H(19) 109.5 no . .
C(9) C(10) H(18) 109.5 no . .
C(9) C(10) H(19) 109.5 no . .
H(18) C(10) H(19) 108.1 no . .
N(2) C(11) H(22) 107.0 no . .
C(12) C(11) H(22) 106.9 no . .
C(13) C(11) H(22) 106.9 no . .
C(11) C(12) H(23) 109.5 no . .
C(11) C(12) H(24) 109.5 no . .
C(11) C(12) H(25) 109.5 no . .
H(23) C(12) H(24) 109.5 no . .
H(23) C(12) H(25) 109.5 no . .
H(24) C(12) H(25) 109.5 no . .
C(11) C(13) H(26) 109.5 no . .
C(11) C(13) H(27) 109.5 no . .
C(11) C(13) H(28) 109.5 no . .
H(26) C(13) H(27) 109.5 no . .
H(26) C(13) H(28) 109.5 no . .
H(27) C(13) H(28) 109.5 no . .
C(14) C(19) H(41) 109.5 no . .
C(14) C(19) H(42) 109.5 no . .
C(14) C(19) H(43) 109.5 no . .
H(41) C(19) H(42) 109.5 no . .
H(41) C(19) H(43) 109.5 no . .
H(42) C(19) H(43) 109.5 no . .
C(15) C(20) H(35) 109.5 no . .
C(15) C(20) H(36) 109.5 no . .
C(15) C(20) H(37) 109.5 no . .
H(35) C(20) H(36) 109.5 no . .
H(35) C(20) H(37) 109.5 no . .
H(36) C(20) H(37) 109.5 no . .
C(16) C(21) H(38) 109.5 no . .
C(16) C(21) H(39) 109.5 no . .
C(16) C(21) H(40) 109.5 no . .
H(38) C(21) H(39) 109.5 no . .
H(38) C(21) H(40) 109.5 no . .
H(39) C(21) H(40) 109.5 no . .
C(17) C(22) H(29) 109.5 no . .
C(17) C(22) H(30) 109.5 no . .
C(17) C(22) H(31) 109.5 no . .
H(29) C(22) H(30) 109.5 no . .
H(29) C(22) H(31) 109.5 no . .
H(30) C(22) H(31) 109.5 no . .
C(18) C(23) H(32) 109.5 no . .
C(18) C(23) H(33) 109.5 no . .
C(18) C(23) H(34) 109.5 no . .
H(32) C(23) H(33) 109.5 no . .
H(32) C(23) H(34) 109.5 no . .
H(33) C(23) H(34) 109.5 no . .
Rh(1) H(1) Ni(1) 100.0(19) no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Rh(1) Ni(1) 2.7228(4) yes .
Rh(1) S(1) 2.3926(7) yes .
Rh(1) S(2) 2.3568(7) yes .
Rh(1) C(14) 2.221(4) yes .
Rh(1) C(15) 2.245(4) yes .
Rh(1) C(16) 2.199(3) yes .
Rh(1) C(17) 2.198(3) yes .
Rh(1) C(18) 2.160(4) yes .
Ni(1) S(1) 2.3151(8) yes .
Ni(1) S(2) 2.3395(8) yes .
Ni(1) N(1) 2.069(2) yes .
Ni(1) N(2) 2.107(2) yes .
Ni(1) N(3) 2.056(2) yes .
S(1) C(1) 1.833(3) yes .
S(2) C(3) 1.838(3) yes .
O(1) O(2) 1.437(13) yes .
O(1) O(3) 1.03(2) yes 2_766
O(1) N(4) 1.228(15) yes .
O(2) O(3) 1.223(15) yes .
O(2) N(4) 1.279(8) yes .
O(3) N(4) 1.181(7) yes .
O(4) N(5) 1.357(11) yes .
O(5) O(6) 0.951(18) yes 2_565
O(5) N(5) 1.390(17) yes .
O(5) N(5) 1.490(13) yes 2_565
O(6) N(5) 1.259(13) yes .
N(1) C(2) 1.479(4) yes .
N(1) C(5) 1.493(4) yes .
N(1) C(10) 1.489(4) yes .
N(2) C(6) 1.491(4) yes .
N(2) C(7) 1.499(4) yes .
N(2) C(11) 1.519(3) yes .
N(3) C(4) 1.477(5) yes .
N(3) C(8) 1.490(4) yes .
N(3) C(9) 1.497(3) yes .
C(1) C(2) 1.536(4) yes .
C(3) C(4) 1.517(4) yes .
C(5) C(6) 1.521(3) yes .
C(7) C(8) 1.524(5) yes .
C(9) C(10) 1.518(5) yes .
C(11) C(12) 1.536(5) yes .
C(11) C(13) 1.523(4) yes .
C(14) C(15) 1.401(5) yes .
C(14) C(18) 1.443(4) yes .
C(14) C(19) 1.510(5) yes .
C(15) C(16) 1.443(4) yes .
C(15) C(20) 1.507(5) yes .
C(16) C(17) 1.421(4) yes .
C(16) C(21) 1.496(6) yes .
C(17) C(18) 1.437(4) yes .
C(17) C(22) 1.498(4) yes .
C(18) C(23) 1.492(5) yes .
Rh(1) H(1) 1.50(4) no .
Ni(1) H(1) 2.03(5) no .
C(1) H(20) 0.990 no .
C(1) H(21) 0.990 no .
C(2) H(8) 0.990 no .
C(2) H(9) 0.990 no .
C(3) H(16) 0.990 no .
C(3) H(17) 0.990 no .
C(4) H(6) 0.990 no .
C(4) H(7) 0.990 no .
C(5) H(12) 0.990 no .
C(5) H(13) 0.990 no .
C(6) H(4) 0.990 no .
C(6) H(5) 0.990 no .
C(7) H(2) 0.990 no .
C(7) H(3) 0.990 no .
C(8) H(10) 0.990 no .
C(8) H(11) 0.990 no .
C(9) H(14) 0.990 no .
C(9) H(15) 0.990 no .
C(10) H(18) 0.990 no .
C(10) H(19) 0.990 no .
C(11) H(22) 1.000 no .
C(12) H(23) 0.980 no .
C(12) H(24) 0.980 no .
C(12) H(25) 0.980 no .
C(13) H(26) 0.980 no .
C(13) H(27) 0.980 no .
C(13) H(28) 0.980 no .
C(19) H(41) 0.980 no .
C(19) H(42) 0.980 no .
C(19) H(43) 0.980 no .
C(20) H(35) 0.980 no .
C(20) H(36) 0.980 no .
C(20) H(37) 0.980 no .
C(21) H(38) 0.980 no .
C(21) H(39) 0.980 no .
C(21) H(40) 0.980 no .
C(22) H(29) 0.980 no .
C(22) H(30) 0.980 no .
C(22) H(31) 0.980 no .
C(23) H(32) 0.980 no .
C(23) H(33) 0.980 no .
C(23) H(34) 0.980 no .
