# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2044288'
loop_
_audit_author_name
_audit_author_address
'Naoto Kuwamura'
;Osaka University
Japan
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: Hydrogen atoms on the crystal water was not determined due to the 
inclusion of heavy atoms.
;
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O2       ..O3W      .       2.73 Ang.  
RESPONSE: Due to the formation of hydrogen bond among water cluster.
;
_vrf_PLAT934_1                   
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check
RESPONSE: Due to the poor crystal data. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H48 N6 Ni Rh2 S6, 4(N O3), 4(O)'
_chemical_formula_sum            'C18 H48 N10 O16 Pd Rh2 S6'
_chemical_formula_weight         1165.24

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.8176(3)
_cell_length_b                   12.4115(2)
_cell_length_c                   23.4669(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.207(7)
_cell_angle_gamma                90
_cell_volume                     3992.71(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    16448
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      35.77

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.652
_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26493
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.255
_diffrn_reflns_theta_max         35.844
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15431
_reflns_number_gt                14852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.924
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+5.9069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.363(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15431
_refine_ls_number_parameters     479
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.41558(2) 0.32551(2) -0.08776(2) 0.01312(4) Uani 1 1 d . . . . .
Rh2 Rh 0.29505(2) 0.21590(2) 0.15200(2) 0.01352(4) Uani 1 1 d . . . . .
Pd1 Pd 0.35437(2) 0.26833(2) 0.03153(2) 0.01227(4) Uani 1 1 d . . . . .
S1 S 0.39887(5) 0.15916(6) -0.04399(3) 0.01568(13) Uani 1 1 d . . . . .
S2 S 0.27283(5) 0.36335(6) -0.04838(3) 0.01594(13) Uani 1 1 d . . . . .
S3 S 0.48727(5) 0.36992(6) 0.00458(3) 0.01541(13) Uani 1 1 d . . . . .
S4 S 0.22348(5) 0.16505(6) 0.06029(3) 0.01546(13) Uani 1 1 d . . . . .
S5 S 0.43619(5) 0.17645(6) 0.11185(3) 0.01630(13) Uani 1 1 d . . . . .
S6 S 0.30595(5) 0.38044(6) 0.10522(3) 0.01515(12) Uani 1 1 d . . . . .
C1 C 0.5213(2) 0.1086(3) -0.01997(15) 0.0214(6) Uani 1 1 d . . . . .
H1 H 0.5523 0.1546 0.0117 0.026 Uiso 1 1 calc R U . . .
H1A H 0.5166 0.0346 -0.0049 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5845(3) 0.1078(3) -0.06868(17) 0.0247(6) Uani 1 1 d . . . . .
H2 H 0.6408 0.0595 -0.0580 0.030 Uiso 1 1 calc R U . . .
H2A H 0.5460 0.0774 -0.1034 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6224(3) 0.2170(3) -0.08344(17) 0.0238(7) Uani 1 1 d . . . . .
H3 H 0.6459 0.2553 -0.0474 0.029 Uiso 1 1 calc R U . . .
H3A H 0.6788 0.2069 -0.1050 0.029 Uiso 1 1 calc R U . . .
N1 N 0.5487(2) 0.2856(2) -0.11810(13) 0.0192(5) Uani 1 1 d . . . . .
H1B H 0.5322 0.2495 -0.1557 0.023 Uiso 1 1 calc R U . . .
H1C H 0.5813 0.3542 -0.1256 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1771(2) 0.2753(3) -0.08269(16) 0.0246(7) Uani 1 1 d . . . . .
H4 H 0.1898 0.2006 -0.0689 0.030 Uiso 1 1 calc R U . . .
H4A H 0.1136 0.2980 -0.0714 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1713(3) 0.2774(4) -0.14801(17) 0.0314(9) Uani 1 1 d . . . . .
H5 H 0.1078 0.2466 -0.1645 0.038 Uiso 1 1 calc R U . . .
H5A H 0.1729 0.3534 -0.1607 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2523(3) 0.2162(4) -0.17209(18) 0.0314(9) Uani 1 1 d . . . . .
H6 H 0.2632 0.1471 -0.1511 0.038 Uiso 1 1 calc R U . . .
H6A H 0.2308 0.1991 -0.2129 0.038 Uiso 1 1 calc R U . . .
N2 N 0.3456(2) 0.2755(3) -0.16808(13) 0.0215(6) Uani 1 1 d . . . . .
H2B H 0.3343 0.3406 -0.1924 0.026 Uiso 1 1 calc R U . . .
H2C H 0.3923 0.2297 -0.1859 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4608(3) 0.5108(3) 0.01743(15) 0.0219(6) Uani 1 1 d . . . . .
H7 H 0.3906 0.5187 0.0212 0.026 Uiso 1 1 calc R U . . .
H7A H 0.4985 0.5340 0.0540 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4864(3) 0.5836(3) -0.03123(17) 0.0260(7) Uani 1 1 d . . . . .
H8 H 0.4918 0.6588 -0.0171 0.031 Uiso 1 1 calc R U . . .
H8A H 0.5510 0.5621 -0.0415 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4130(3) 0.5797(3) -0.08465(18) 0.0252(6) Uani 1 1 d . . . . .
H9 H 0.3464 0.5794 -0.0732 0.030 Uiso 1 1 calc R U . . .
H9A H 0.4197 0.6457 -0.1075 0.030 Uiso 1 1 calc R U . . .
N3 N 0.4245(2) 0.4837(2) -0.12135(13) 0.0201(5) Uani 1 1 d . . . . .
H3B H 0.4887 0.4901 -0.1356 0.024 Uiso 1 1 calc R U . . .
H3C H 0.3744 0.4892 -0.1553 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2485(3) 0.0228(3) 0.05231(16) 0.0231(6) Uani 1 1 d . . . . .
H10 H 0.2109 -0.0044 0.0165 0.028 Uiso 1 1 calc R U . . .
H10A H 0.3187 0.0127 0.0491 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2215(3) -0.0416(3) 0.10311(18) 0.0275(7) Uani 1 1 d . . . . .
H11 H 0.2108 -0.1176 0.0912 0.033 Uiso 1 1 calc R U . . .
H11A H 0.1592 -0.0135 0.1139 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2987(3) -0.0377(3) 0.15595(18) 0.0261(7) Uani 1 1 d . . . . .
H12 H 0.2898 -0.1009 0.1805 0.031 Uiso 1 1 calc R U . . .
H12A H 0.3641 -0.0437 0.1431 0.031 Uiso 1 1 calc R U . . .
N4 N 0.2955(2) 0.0615(2) 0.19083(13) 0.0215(5) Uani 1 1 d . . . . .
H4B H 0.3522 0.0590 0.2211 0.026 Uiso 1 1 calc R U . . .
H4C H 0.2363 0.0569 0.2106 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5300(3) 0.2694(4) 0.14454(18) 0.0307(8) Uani 1 1 d . . . . .
H13 H 0.5939 0.2477 0.1333 0.037 Uiso 1 1 calc R U . . .
H13A H 0.5152 0.3428 0.1293 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5372(3) 0.2724(4) 0.20931(19) 0.0346(9) Uani 1 1 d . . . . .
H14 H 0.5380 0.1973 0.2236 0.042 Uiso 1 1 calc R U . . .
H14A H 0.6003 0.3057 0.2245 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4581(3) 0.3315(4) 0.23309(19) 0.0312(8) Uani 1 1 d . . . . .
H15 H 0.4806 0.3494 0.2737 0.037 Uiso 1 1 calc R U . . .
H15A H 0.4469 0.4004 0.2120 0.037 Uiso 1 1 calc R U . . .
N5 N 0.3648(2) 0.2748(3) 0.23063(13) 0.0236(6) Uani 1 1 d . . . . .
H5B H 0.3185 0.3240 0.2464 0.028 Uiso 1 1 calc R U . . .
H5C H 0.3749 0.2128 0.2572 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1822(2) 0.4228(3) 0.07883(15) 0.0205(6) Uani 1 1 d . . . . .
H16 H 0.1842 0.4955 0.0616 0.025 Uiso 1 1 calc R U . . .
H16A H 0.1542 0.3727 0.0483 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1166(3) 0.4255(3) 0.12640(16) 0.0242(6) Uani 1 1 d . . . . .
H17 H 0.1520 0.4614 0.1605 0.029 Uiso 1 1 calc R U . . .
H17A H 0.0581 0.4692 0.1133 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0842(3) 0.3148(3) 0.14383(18) 0.0256(7) Uani 1 1 d . . . . .
H18 H 0.0264 0.3231 0.1644 0.031 Uiso 1 1 calc R U . . .
H18A H 0.0640 0.2722 0.1087 0.031 Uiso 1 1 calc R U . . .
N6 N 0.1602(2) 0.2534(3) 0.18100(14) 0.0232(5) Uani 1 1 d . . . . .
H6B H 0.1303 0.1845 0.1909 0.028 Uiso 1 1 calc R U . . .
H6C H 0.1749 0.2943 0.2173 0.028 Uiso 1 1 calc R U . . .
N7 N 0.0087(3) 0.4335(3) 0.26965(14) 0.0312(7) Uani 1 1 d . . . . .
O1 O -0.0730(3) 0.4119(4) 0.28287(19) 0.0540(10) Uani 1 1 d . . . . .
O2 O 0.0191(3) 0.5132(3) 0.23944(16) 0.0480(9) Uani 1 1 d . . . . .
O3 O 0.0800(3) 0.3743(3) 0.28594(15) 0.0473(9) Uani 1 1 d . . . . .
N8 N 0.0449(4) 0.0601(4) 0.2395(2) 0.0494(12) Uani 1 1 d . . . . .
O4 O 0.0176(4) 0.0815(5) 0.18710(18) 0.0759(16) Uani 1 1 d . . . . .
O5 O 0.1241(3) 0.0166(5) 0.2537(2) 0.0694(15) Uani 1 1 d . . . . .
O6 O -0.0080(3) 0.0867(4) 0.27517(18) 0.0588(11) Uani 1 1 d . . . . .
N9 N 0.3579(3) 0.1343(3) 0.35845(17) 0.0393(8) Uani 1 1 d . . . . .
O7 O 0.2907(4) 0.1428(5) 0.31786(17) 0.0708(15) Uani 1 1 d . . . . .
O8 O 0.4404(3) 0.1679(4) 0.3526(2) 0.0565(10) Uani 1 1 d . . . . .
O9 O 0.3390(3) 0.0927(4) 0.40441(16) 0.0563(11) Uani 1 1 d . . . . .
N10 N 0.2926(3) 0.6979(3) 0.06648(19) 0.0387(8) Uani 1 1 d . . . . .
O10 O 0.2838(3) 0.6767(5) 0.01534(19) 0.0668(13) Uani 1 1 d . . . . .
O11 O 0.3685(3) 0.7390(5) 0.09076(19) 0.0627(12) Uani 1 1 d . . . . .
O12 O 0.2242(3) 0.6763(3) 0.0950(2) 0.0512(9) Uani 1 1 d . . . . .
O13 O 0.4628(3) 0.8588(3) 0.0079(2) 0.0584(11) Uani 1 1 d . . . . .
O14 O 0.3029(4) 0.6358(4) 0.20741(18) 0.0616(12) Uani 1 1 d . . . . .
O15 O 0.2660(3) 0.4680(3) 0.27672(15) 0.0424(8) Uani 1 1 d . . . . .
O16 O 0.1512(3) 0.0062(3) 0.37656(19) 0.0500(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.101(3) . ?
Rh1 N1 2.113(3) . ?
Rh1 N3 2.124(3) . ?
Rh1 S2 2.3287(8) . ?
Rh1 S1 2.3304(8) . ?
Rh1 S3 2.3329(8) . ?
Rh1 Pd1 3.1064(3) . ?
Rh2 N5 2.103(3) . ?
Rh2 N6 2.115(3) . ?
Rh2 N4 2.122(3) . ?
Rh2 S5 2.3221(8) . ?
Rh2 S6 2.3323(8) . ?
Rh2 S4 2.3396(8) . ?
Rh2 Pd1 3.1095(3) . ?
Pd1 S5 2.3657(8) . ?
Pd1 S1 2.3725(8) . ?
Pd1 S2 2.3762(8) . ?
Pd1 S3 2.3777(8) . ?
Pd1 S6 2.3800(8) . ?
Pd1 S4 2.3824(8) . ?
S1 C1 1.825(3) . ?
S2 C4 1.824(4) . ?
S3 C7 1.819(3) . ?
S4 C10 1.814(3) . ?
S5 C13 1.831(4) . ?
S6 C16 1.822(3) . ?
C1 C2 1.524(5) . ?
C2 C3 1.508(5) . ?
C3 N1 1.488(4) . ?
C4 C5 1.525(5) . ?
C5 C6 1.518(6) . ?
C6 N2 1.478(5) . ?
C7 C8 1.532(5) . ?
C8 C9 1.512(6) . ?
C9 N3 1.491(5) . ?
C10 C11 1.520(5) . ?
C11 C12 1.532(6) . ?
C12 N4 1.482(5) . ?
C13 C14 1.511(6) . ?
C14 C15 1.483(7) . ?
C15 N5 1.463(5) . ?
C16 C17 1.524(5) . ?
C17 C18 1.517(6) . ?
C18 N6 1.487(5) . ?
N7 O1 1.236(5) . ?
N7 O2 1.237(5) . ?
N7 O3 1.250(5) . ?
N8 O6 1.224(5) . ?
N8 O5 1.228(7) . ?
N8 O4 1.268(7) . ?
N9 O8 1.238(6) . ?
N9 O7 1.248(6) . ?
N9 O9 1.253(5) . ?
N10 O10 1.220(6) . ?
N10 O11 1.238(6) . ?
N10 O12 1.255(6) . ?

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
N2 Rh1 N1 87.16(12) . . ?
N2 Rh1 N3 88.95(12) . . ?
N1 Rh1 N3 89.92(11) . . ?
N2 Rh1 S2 95.63(9) . . ?
N1 Rh1 S2 175.99(8) . . ?
N3 Rh1 S2 92.99(8) . . ?
N2 Rh1 S1 94.22(9) . . ?
N1 Rh1 S1 94.54(8) . . ?
N3 Rh1 S1 174.65(8) . . ?
S2 Rh1 S1 82.42(3) . . ?
N2 Rh1 S3 175.53(9) . . ?
N1 Rh1 S3 94.72(8) . . ?
N3 Rh1 S3 95.09(8) . . ?
S2 Rh1 S3 82.29(3) . . ?
S1 Rh1 S3 81.60(3) . . ?
N2 Rh1 Pd1 126.45(8) . . ?
N1 Rh1 Pd1 126.65(8) . . ?
N3 Rh1 Pd1 125.48(8) . . ?
S2 Rh1 Pd1 49.34(2) . . ?
S1 Rh1 Pd1 49.244(19) . . ?
S3 Rh1 Pd1 49.365(19) . . ?
N5 Rh2 N6 88.09(13) . . ?
N5 Rh2 N4 87.75(12) . . ?
N6 Rh2 N4 90.90(12) . . ?
N5 Rh2 S5 96.51(10) . . ?
N6 Rh2 S5 174.88(9) . . ?
N4 Rh2 S5 91.53(8) . . ?
N5 Rh2 S6 93.39(9) . . ?
N6 Rh2 S6 94.03(9) . . ?
N4 Rh2 S6 174.98(8) . . ?
S5 Rh2 S6 83.48(3) . . ?
N5 Rh2 S4 174.41(9) . . ?
N6 Rh2 S4 93.88(9) . . ?
N4 Rh2 S4 97.44(9) . . ?
S5 Rh2 S4 81.34(3) . . ?
S6 Rh2 S4 81.26(3) . . ?
N5 Rh2 Pd1 125.51(9) . . ?
N6 Rh2 Pd1 126.16(9) . . ?
N4 Rh2 Pd1 126.35(8) . . ?
S5 Rh2 Pd1 49.05(2) . . ?
S6 Rh2 Pd1 49.374(19) . . ?
S4 Rh2 Pd1 49.409(19) . . ?
S5 Pd1 S1 100.20(3) . . ?
S5 Pd1 S2 179.06(3) . . ?
S1 Pd1 S2 80.54(3) . . ?
S5 Pd1 S3 99.19(3) . . ?
S1 Pd1 S3 79.80(3) . . ?
S2 Pd1 S3 80.36(3) . . ?
S5 Pd1 S6 81.53(3) . . ?
S1 Pd1 S6 178.22(3) . . ?
S2 Pd1 S6 97.73(3) . . ?
S3 Pd1 S6 100.38(3) . . ?
S5 Pd1 S4 79.56(3) . . ?
S1 Pd1 S4 100.45(3) . . ?
S2 Pd1 S4 100.89(3) . . ?
S3 Pd1 S4 178.75(3) . . ?
S6 Pd1 S4 79.40(3) . . ?
S5 Pd1 Rh1 132.16(2) . . ?
S1 Pd1 Rh1 48.080(19) . . ?
S2 Pd1 Rh1 48.025(19) . . ?
S3 Pd1 Rh1 48.12(2) . . ?
S6 Pd1 Rh1 130.87(2) . . ?
S4 Pd1 Rh1 132.88(2) . . ?
S5 Pd1 Rh2 47.85(2) . . ?
S1 Pd1 Rh2 133.02(2) . . ?
S2 Pd1 Rh2 131.94(2) . . ?
S3 Pd1 Rh2 130.79(2) . . ?
S6 Pd1 Rh2 48.053(19) . . ?
S4 Pd1 Rh2 48.22(2) . . ?
Rh1 Pd1 Rh2 178.731(10) . . ?
C1 S1 Rh1 107.54(12) . . ?
C1 S1 Pd1 106.40(12) . . ?
Rh1 S1 Pd1 82.68(3) . . ?
C4 S2 Rh1 107.90(13) . . ?
C4 S2 Pd1 107.25(13) . . ?
Rh1 S2 Pd1 82.63(2) . . ?
C7 S3 Rh1 108.08(12) . . ?
C7 S3 Pd1 106.72(12) . . ?
Rh1 S3 Pd1 82.51(2) . . ?
C10 S4 Rh2 107.07(12) . . ?
C10 S4 Pd1 109.46(12) . . ?
Rh2 S4 Pd1 82.37(2) . . ?
C13 S5 Rh2 106.48(14) . . ?
C13 S5 Pd1 105.82(15) . . ?
Rh2 S5 Pd1 83.10(3) . . ?
C16 S6 Rh2 107.44(12) . . ?
C16 S6 Pd1 105.03(11) . . ?
Rh2 S6 Pd1 82.57(2) . . ?
C2 C1 S1 111.5(2) . . ?
C3 C2 C1 114.5(3) . . ?
N1 C3 C2 114.0(3) . . ?
C3 N1 Rh1 121.0(2) . . ?
C5 C4 S2 112.2(3) . . ?
C6 C5 C4 114.6(3) . . ?
N2 C6 C5 113.9(4) . . ?
C6 N2 Rh1 120.3(2) . . ?
C8 C7 S3 111.9(2) . . ?
C9 C8 C7 113.9(3) . . ?
N3 C9 C8 113.3(3) . . ?
C9 N3 Rh1 120.6(2) . . ?
C11 C10 S4 111.2(3) . . ?
C10 C11 C12 113.8(3) . . ?
N4 C12 C11 114.0(3) . . ?
C12 N4 Rh2 120.8(2) . . ?
C14 C13 S5 113.0(3) . . ?
C15 C14 C13 115.6(4) . . ?
N5 C15 C14 115.7(3) . . ?
C15 N5 Rh2 120.4(2) . . ?
C17 C16 S6 112.1(2) . . ?
C18 C17 C16 113.6(3) . . ?
N6 C18 C17 114.3(3) . . ?
C18 N6 Rh2 120.6(2) . . ?
O1 N7 O2 119.5(4) . . ?
O1 N7 O3 120.3(4) . . ?
O2 N7 O3 120.1(4) . . ?
O6 N8 O5 121.4(5) . . ?
O6 N8 O4 118.4(6) . . ?
O5 N8 O4 120.2(5) . . ?
O8 N9 O7 119.7(4) . . ?
O8 N9 O9 121.9(5) . . ?
O7 N9 O9 118.4(4) . . ?
O10 N10 O11 121.1(5) . . ?
O10 N10 O12 119.3(5) . . ?
O11 N10 O12 119.6(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
Rh1 S1 C1 C2 -53.0(3) . . . . ?
Pd1 S1 C1 C2 -140.4(2) . . . . ?
S1 C1 C2 C3 76.5(4) . . . . ?
C1 C2 C3 N1 -77.5(4) . . . . ?
C2 C3 N1 Rh1 57.8(4) . . . . ?
Rh1 S2 C4 C5 -49.6(3) . . . . ?
Pd1 S2 C4 C5 -137.3(3) . . . . ?
S2 C4 C5 C6 74.8(4) . . . . ?
C4 C5 C6 N2 -78.9(5) . . . . ?
C5 C6 N2 Rh1 58.9(4) . . . . ?
Rh1 S3 C7 C8 -50.7(3) . . . . ?
Pd1 S3 C7 C8 -138.2(2) . . . . ?
S3 C7 C8 C9 76.9(4) . . . . ?
C7 C8 C9 N3 -79.7(4) . . . . ?
C8 C9 N3 Rh1 58.3(4) . . . . ?
Rh2 S4 C10 C11 50.3(3) . . . . ?
Pd1 S4 C10 C11 138.1(2) . . . . ?
S4 C10 C11 C12 -80.7(4) . . . . ?
C10 C11 C12 N4 80.4(4) . . . . ?
C11 C12 N4 Rh2 -51.2(4) . . . . ?
Rh2 S5 C13 C14 49.7(3) . . . . ?
Pd1 S5 C13 C14 137.0(3) . . . . ?
S5 C13 C14 C15 -74.9(5) . . . . ?
C13 C14 C15 N5 76.8(5) . . . . ?
C14 C15 N5 Rh2 -55.2(5) . . . . ?
Rh2 S6 C16 C17 54.1(3) . . . . ?
Pd1 S6 C16 C17 140.9(2) . . . . ?
S6 C16 C17 C18 -75.8(3) . . . . ?
C16 C17 C18 N6 77.1(4) . . . . ?
C17 C18 N6 Rh2 -59.4(4) . . . . ?

_refine_diff_density_max         0.955
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.131

_shelxl_version_number           2013-4


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2044290'
loop_
_audit_author_name
_audit_author_address
'Naoto Kuwamura'
;Osaka University
Japan
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_3                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O6 Check 
RESPONSE: Hydrogen atoms on the crystal water was not determined due to the 
inclusion of heavy atoms.
;
_vrf_PLAT430_3                   
;
PROBLEM: Short Inter D...A Contact  O3       ..O6      .       2.80 Ang.  
RESPONSE: Due to the formation of hydrogen bond among water cluster.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H48 N6 O4 Pd Rh2 S6, 2(N O3), 4(O)'
_chemical_formula_sum            'C18 H48 N8 O14 Pd Rh2 S6'
_chemical_formula_weight         1105.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1022 0.0976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.5077 0.7420 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3184 0.8137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0560(18)
_cell_length_b                   12.029(2)
_cell_length_c                   17.767(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.27(3)
_cell_angle_gamma                90
_cell_volume                     1875.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44048
_cell_measurement_theta_min      0.32
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.242
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.63000
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_measurement.details      
' 2.00 degrees, 0.30 sec, detector distance 66.00 mm'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26487
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         29.834
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             7267
_reflns_number_gt                6687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+0.6332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7267
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.01035(2) 0.13670(2) 0.16705(2) 0.01077(5) Uani 1 1 d . . . . .
Pd1 Pd 0.0000 0.0000 0.0000 0.01246(6) Uani 1 2 d S . P . .
S1 S 0.11824(6) 0.00359(4) 0.25296(3) 0.01482(10) Uani 1 1 d . . . . .
S2 S 0.18423(5) 0.09230(4) 0.09386(3) 0.01331(9) Uani 1 1 d . . . . .
S3 S -0.12644(6) -0.01060(4) 0.09870(3) 0.01358(9) Uani 1 1 d . . . . .
O1 O 0.1401(2) -0.10307(12) 0.21507(10) 0.0222(3) Uani 1 1 d . . . . .
O2 O 0.0345(2) -0.00940(14) 0.31355(10) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.3070(3) 0.04228(17) 0.30289(13) 0.0197(4) Uani 1 1 d . . . . .
H1 H 0.3459 -0.0121 0.3449 0.024 Uiso 1 1 calc R U . . .
H1A H 0.3733 0.0382 0.2662 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3185(3) 0.15828(18) 0.33782(12) 0.0200(4) Uani 1 1 d . . . . .
H2 H 0.4186 0.1662 0.3755 0.024 Uiso 1 1 calc R U . . .
H2A H 0.2386 0.1671 0.3666 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3013(3) 0.25039(17) 0.27754(12) 0.0182(3) Uani 1 1 d . . . . .
H3 H 0.3415 0.3205 0.3040 0.022 Uiso 1 1 calc R U . . .
H3A H 0.3634 0.2317 0.2406 0.022 Uiso 1 1 calc R U . . .
N1 N 0.1409(2) 0.26818(13) 0.23346(10) 0.0153(3) Uani 1 1 d . . . . .
H1B H 0.1412 0.3307 0.1973 0.018 Uiso 1 1 calc R U . . .
H1C H 0.0839 0.2938 0.2712 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2278(2) 0.21941(16) 0.04771(12) 0.0166(3) Uani 1 1 d . . . . .
H4 H 0.2855 0.2695 0.0888 0.020 Uiso 1 1 calc R U . . .
H4A H 0.2957 0.2000 0.0137 0.020 Uiso 1 1 calc R U . . .
C5 C 0.0923(3) 0.28338(16) -0.00041(11) 0.0168(3) Uani 1 1 d . . . . .
H5 H 0.1306 0.3416 -0.0302 0.020 Uiso 1 1 calc R U . . .
H5A H 0.0289 0.2317 -0.0384 0.020 Uiso 1 1 calc R U . . .
C6 C -0.0081(2) 0.33822(16) 0.04582(11) 0.0162(3) Uani 1 1 d . . . . .
H6 H 0.0566 0.3830 0.0881 0.019 Uiso 1 1 calc R U . . .
H6A H -0.0798 0.3895 0.0114 0.019 Uiso 1 1 calc R U . . .
N2 N -0.0970(2) 0.25647(14) 0.08026(11) 0.0169(3) Uani 1 1 d . . . . .
H2B H -0.1606 0.2137 0.0365 0.020 Uiso 1 1 calc R U . . .
H2C H -0.1681 0.3002 0.1029 0.020 Uiso 1 1 calc R U . . .
C7 C -0.3237(2) 0.03479(18) 0.06934(12) 0.0185(3) Uani 1 1 d . . . . .
H7 H -0.3313 0.1019 0.0363 0.022 Uiso 1 1 calc R U . . .
H7A H -0.3868 -0.0244 0.0385 0.022 Uiso 1 1 calc R U . . .
C8 C -0.3830(2) 0.06106(18) 0.14090(13) 0.0192(4) Uani 1 1 d . . . . .
H8 H -0.4957 0.0645 0.1247 0.023 Uiso 1 1 calc R U . . .
H8A H -0.3553 -0.0013 0.1781 0.023 Uiso 1 1 calc R U . . .
C9 C -0.3248(2) 0.16860(17) 0.18306(12) 0.0180(3) Uani 1 1 d . . . . .
H9 H -0.3386 0.2296 0.1446 0.022 Uiso 1 1 calc R U . . .
H9A H -0.3876 0.1862 0.2199 0.022 Uiso 1 1 calc R U . . .
N3 N -0.1622(2) 0.16501(13) 0.22644(10) 0.0154(3) Uani 1 1 d . . . . .
H3B H -0.1523 0.1064 0.2665 0.018 Uiso 1 1 calc R U . . .
H3C H -0.1389 0.2366 0.2543 0.018 Uiso 1 1 calc R U . . .
N4 N 0.3213(2) 0.50831(15) 0.12491(11) 0.0190(3) Uani 1 1 d . . . . .
O3 O 0.3414(2) 0.48830(14) 0.05874(10) 0.0247(4) Uani 1 1 d . . . . .
O4 O 0.2862(3) 0.60389(17) 0.14006(14) 0.0444(6) Uani 1 1 d . . . . .
O5 O 0.3362(2) 0.43286(16) 0.17414(10) 0.0276(4) Uani 1 1 d . . . . .
O6 O 0.5815(2) 0.34820(15) 0.03705(11) 0.0272(4) Uani 1 1 d . . . . .
O7 O 0.2904(3) 0.82018(17) 0.08555(12) 0.0353(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.1176(16) . ?
Rh1 N1 2.1456(18) . ?
Rh1 N2 2.1587(18) . ?
Rh1 S1 2.2613(7) . ?
Rh1 S3 2.3254(7) . ?
Rh1 S2 2.3377(7) . ?
Pd1 S3 2.3222(7) 3 ?
Pd1 S3 2.3222(7) . ?
Pd1 S2 2.3293(8) . ?
Pd1 S2 2.3293(8) 3 ?
S1 O2 1.4701(17) . ?
S1 O1 1.4846(16) . ?
S1 C1 1.782(2) . ?
S2 C4 1.8234(19) . ?
S3 C7 1.817(2) . ?
C1 C2 1.520(3) . ?
C2 C3 1.522(3) . ?
C3 N1 1.486(3) . ?
C4 C5 1.521(3) . ?
C5 C6 1.518(3) . ?
C6 N2 1.494(3) . ?
C7 C8 1.531(3) . ?
C8 C9 1.522(3) . ?
C9 N3 1.485(3) . ?
N4 O4 1.240(3) . ?
N4 O5 1.245(2) . ?
N4 O3 1.256(2) . ?

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 88.95(7) . . ?
N3 Rh1 N2 89.46(6) . . ?
N1 Rh1 N2 89.49(7) . . ?
N3 Rh1 S1 91.53(5) . . ?
N1 Rh1 S1 93.60(5) . . ?
N2 Rh1 S1 176.77(5) . . ?
N3 Rh1 S3 91.10(5) . . ?
N1 Rh1 S3 177.80(5) . . ?
N2 Rh1 S3 92.71(6) . . ?
S1 Rh1 S3 84.20(3) . . ?
N3 Rh1 S2 174.20(5) . . ?
N1 Rh1 S2 96.83(5) . . ?
N2 Rh1 S2 90.11(5) . . ?
S1 Rh1 S2 88.60(2) . . ?
S3 Rh1 S2 83.15(2) . . ?
S3 Pd1 S3 180.0 3 . ?
S3 Pd1 S2 96.60(2) 3 . ?
S3 Pd1 S2 83.40(2) . . ?
S3 Pd1 S2 83.40(2) 3 3 ?
S3 Pd1 S2 96.60(2) . 3 ?
S2 Pd1 S2 180.0 . 3 ?
O2 S1 O1 112.99(10) . . ?
O2 S1 C1 105.54(11) . . ?
O1 S1 C1 103.46(10) . . ?
O2 S1 Rh1 110.76(8) . . ?
O1 S1 Rh1 112.92(7) . . ?
C1 S1 Rh1 110.66(7) . . ?
C4 S2 Pd1 105.90(7) . . ?
C4 S2 Rh1 107.97(6) . . ?
Pd1 S2 Rh1 92.60(2) . . ?
C7 S3 Pd1 113.54(7) . . ?
C7 S3 Rh1 106.29(7) . . ?
Pd1 S3 Rh1 93.10(2) . . ?
C2 C1 S1 113.82(16) . . ?
C1 C2 C3 113.34(17) . . ?
N1 C3 C2 113.16(17) . . ?
C3 N1 Rh1 121.21(12) . . ?
C5 C4 S2 116.31(14) . . ?
C6 C5 C4 115.06(16) . . ?
N2 C6 C5 113.00(16) . . ?
C6 N2 Rh1 122.57(13) . . ?
C8 C7 S3 110.19(15) . . ?
C9 C8 C7 115.72(17) . . ?
N3 C9 C8 114.19(16) . . ?
C9 N3 Rh1 120.34(12) . . ?
O4 N4 O5 120.8(2) . . ?
O4 N4 O3 119.00(19) . . ?
O5 N4 O3 120.16(19) . . ?

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
O2 S1 C1 C2 -69.16(16) . . . . ?
O1 S1 C1 C2 171.93(14) . . . . ?
Rh1 S1 C1 C2 50.71(16) . . . . ?
S1 C1 C2 C3 -73.4(2) . . . . ?
C1 C2 C3 N1 76.4(2) . . . . ?
C2 C3 N1 Rh1 -58.9(2) . . . . ?
Pd1 S2 C4 C5 44.10(14) . . . . ?
Rh1 S2 C4 C5 -54.06(15) . . . . ?
S2 C4 C5 C6 69.0(2) . . . . ?
C4 C5 C6 N2 -69.9(2) . . . . ?
C5 C6 N2 Rh1 64.1(2) . . . . ?
Pd1 S3 C7 C8 -161.87(12) . . . . ?
Rh1 S3 C7 C8 -60.99(15) . . . . ?
S3 C7 C8 C9 74.0(2) . . . . ?
C7 C8 C9 N3 -71.6(2) . . . . ?
C8 C9 N3 Rh1 61.15(19) . . . . ?

_refine_diff_density_max         1.459
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.186

_shelxl_version_number           2013-4


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2044291'
loop_
_audit_author_name
_audit_author_address
'Naoto Kuwamura'
;Osaka University
Japan
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_4                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O10 Check 
RESPONSE: Hydrogen atoms on the crystal water was not determined due to the 
inclusion of heavy atoms.
;
_vrf_PLAT430_4                   
;
PROBLEM: Short Inter D...A Contact  O8       ..O12      .       2.81 Ang.  
RESPONSE: Due to the formation of hydrogen bond among water cluster.
;
_vrf_PLAT971_4                   
;
PROBLEM: Check Calcd Resid. Dens.  0.98A   From Rh1             2.59 eA-3
RESPONSE: Due to the needle-shaped crystal, numerical absoprtion correction could not be applied.
;
_vrf_PLAT973_4                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Rh1       1.65 eA-3
RESPONSE: Due to the needle-shaped crystal, numerical absoprtion correction could not be applied.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H48 Ag N6 Pd Rh2 S6, 3(N O3), 3(O)'
_chemical_formula_sum            'C18 H48 Ag N9 O12 Pd Rh2 S6'
_chemical_formula_weight         1195.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.9066 1.0777 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0126 0.9855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1364 0.8991 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1219 0.1209 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.241(3)
_cell_length_b                   20.717(3)
_cell_length_c                   20.087(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.014(8)
_cell_angle_gamma                90
_cell_volume                     7654(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19400
_cell_measurement_theta_min      1.16
_cell_measurement_theta_max      30.20

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_F_000             4752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.089
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.3277
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7004
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1 bending magnet'
_diffrn_radiation_monochromator  Si(311)
_diffrn_measurement_device_type  'Rigaku Mercury2CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 14.69
_diffrn_reflns_number            25523
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.459
_diffrn_reflns_theta_max         30.017
_diffrn_reflns_theta_full        24.850
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10621
_reflns_number_gt                5758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1533P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10621
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2686
_refine_ls_wR_factor_gt          0.2268
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.17550(3) 0.43818(4) 0.95968(4) 0.0453(2) Uani 1 1 d . . . . .
Rh2 Rh -0.07666(3) 0.24027(4) 0.94669(4) 0.0473(2) Uani 1 1 d . . . . .
Ag1 Ag 0.01691(3) 0.31206(4) 0.83685(4) 0.0540(3) Uani 1 1 d . . . . .
Pd1 Pd 0.05664(3) 0.35107(4) 0.98948(4) 0.0467(2) Uani 1 1 d . . . . .
S1 S 0.11657(12) 0.37438(14) 0.84746(14) 0.0489(6) Uani 1 1 d . . . . .
S2 S 0.18040(11) 0.34572(13) 1.02849(14) 0.0478(6) Uani 1 1 d . . . . .
S3 S 0.07531(11) 0.45788(13) 0.97331(14) 0.0491(6) Uani 1 1 d . . . . .
S4 S -0.06479(12) 0.23198(15) 0.83661(14) 0.0546(7) Uani 1 1 d . . . . .
S5 S 0.04952(12) 0.24328(14) 1.01772(14) 0.0500(6) Uani 1 1 d . . . . .
S6 S -0.06499(11) 0.35129(13) 0.95326(14) 0.0481(6) Uani 1 1 d . . . . .
C1 C 0.1781(5) 0.3061(5) 0.8656(6) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.1832 0.2816 0.9104 0.063 Uiso 1 1 calc R U . . .
H1A H 0.1557 0.2769 0.8206 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2530(5) 0.3249(5) 0.8811(6) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.2478 0.3544 0.8398 0.062 Uiso 1 1 calc R U . . .
H2A H 0.2786 0.2857 0.8790 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2994(5) 0.3578(5) 0.9583(6) 0.052(3) Uani 1 1 d . . . . .
H3 H 0.2993 0.3310 0.9991 0.063 Uiso 1 1 calc R U . . .
H3A H 0.3501 0.3604 0.9689 0.063 Uiso 1 1 calc R U . . .
N1 N 0.2744(4) 0.4222(4) 0.9617(5) 0.054(2) Uani 1 1 d . . . . .
H1B H 0.2719 0.4467 0.9181 0.064 Uiso 1 1 calc R U . . .
H1C H 0.3131 0.4425 1.0092 0.064 Uiso 1 1 calc R U . . .
C4 C 0.2284(5) 0.3610(5) 1.1314(6) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.1923 0.3705 1.1476 0.065 Uiso 1 1 calc R U . . .
H4A H 0.2549 0.3214 1.1586 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2825(5) 0.4171(6) 1.1559(6) 0.061(3) Uani 1 1 d . . . . .
H5 H 0.3139 0.4163 1.2125 0.073 Uiso 1 1 calc R U . . .
H5A H 0.3141 0.4106 1.1333 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2468(6) 0.4826(5) 1.1318(6) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.2008 0.4822 1.1331 0.065 Uiso 1 1 calc R U . . .
H6A H 0.2791 0.5155 1.1691 0.065 Uiso 1 1 calc R U . . .
N2 N 0.2311(4) 0.5010(4) 1.0535(4) 0.0483(19) Uani 1 1 d . . . . .
H2B H 0.2783 0.5111 1.0572 0.058 Uiso 1 1 calc R U . . .
H2C H 0.2030 0.5418 1.0401 0.058 Uiso 1 1 calc R U . . .
C7 C 0.0051(4) 0.4936(5) 0.8840(5) 0.050(2) Uani 1 1 d . . . . .
H7 H -0.0117 0.4617 0.8418 0.061 Uiso 1 1 calc R U . . .
H7A H -0.0370 0.5064 0.8894 0.061 Uiso 1 1 calc R U . . .
C8 C 0.0363(5) 0.5527(5) 0.8652(6) 0.056(3) Uani 1 1 d . . . . .
H8 H -0.0045 0.5802 0.8285 0.068 Uiso 1 1 calc R U . . .
H8A H 0.0651 0.5780 0.9129 0.068 Uiso 1 1 calc R U . . .
N3 N 0.1593(4) 0.5181(4) 0.8880(4) 0.0482(19) Uani 1 1 d . . . . .
H3B H 0.1836 0.5558 0.9216 0.058 Uiso 1 1 calc R U . . .
H3C H 0.1849 0.5092 0.8592 0.058 Uiso 1 1 calc R U . . .
N4 N -0.0854(4) 0.1392(4) 0.9508(5) 0.053(2) Uani 1 1 d . . . . .
H4B H -0.0824 0.1288 1.0004 0.064 Uiso 1 1 calc R U . . .
H4C H -0.1350 0.1273 0.9098 0.064 Uiso 1 1 calc R U . . .
C9 C 0.0837(5) 0.5377(6) 0.8314(5) 0.056(3) Uani 1 1 d . . . . .
H9 H 0.0607 0.5025 0.7934 0.067 Uiso 1 1 calc R U . . .
H9A H 0.0857 0.5763 0.8034 0.067 Uiso 1 1 calc R U . . .
C10 C -0.0104(5) 0.1591(6) 0.8489(6) 0.063(3) Uani 1 1 d . . . . .
H10 H -0.0073 0.1523 0.8019 0.075 Uiso 1 1 calc R U . . .
H10A H 0.0395 0.1659 0.8923 0.075 Uiso 1 1 calc R U . . .
C11 C -0.0423(6) 0.0987(6) 0.8643(6) 0.063(3) Uani 1 1 d . . . . .
H11 H -0.0947 0.0965 0.8255 0.075 Uiso 1 1 calc R U . . .
H11A H -0.0186 0.0604 0.8571 0.075 Uiso 1 1 calc R U . . .
C12 C -0.0343(5) 0.0952(6) 0.9430(6) 0.059(3) Uani 1 1 d . . . . .
H12 H -0.0433 0.0504 0.9531 0.070 Uiso 1 1 calc R U . . .
H12A H 0.0161 0.1068 0.9820 0.070 Uiso 1 1 calc R U . . .
C13 C 0.0791(5) 0.2439(6) 1.1193(6) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.0866 0.1986 1.1374 0.066 Uiso 1 1 calc R U . . .
H13A H 0.1269 0.2657 1.1466 0.066 Uiso 1 1 calc R U . . .
C14 C 0.0291(5) 0.2763(5) 1.1436(6) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.0558 0.2816 1.2002 0.063 Uiso 1 1 calc R U . . .
H14A H 0.0161 0.3199 1.1204 0.063 Uiso 1 1 calc R U . . .
C15 C -0.0396(5) 0.2389(6) 1.1202(6) 0.057(3) Uani 1 1 d . . . . .
H15 H -0.0275 0.1924 1.1296 0.068 Uiso 1 1 calc R U . . .
H15A H -0.0596 0.2522 1.1534 0.068 Uiso 1 1 calc R U . . .
N5 N -0.0962(4) 0.2476(4) 1.0393(4) 0.049(2) Uani 1 1 d . . . . .
H5B H -0.1174 0.2910 1.0357 0.058 Uiso 1 1 calc R U . . .
H5C H -0.1350 0.2161 1.0291 0.058 Uiso 1 1 calc R U . . .
C16 C -0.1258(5) 0.3815(6) 0.8567(5) 0.052(2) Uani 1 1 d . . . . .
H16 H -0.1228 0.4292 0.8565 0.062 Uiso 1 1 calc R U . . .
H16A H -0.1106 0.3643 0.8209 0.062 Uiso 1 1 calc R U . . .
C17 C -0.2042(5) 0.3611(6) 0.8296(6) 0.057(3) Uani 1 1 d . . . . .
H17 H -0.2155 0.3720 0.8705 0.068 Uiso 1 1 calc R U . . .
H17A H -0.2369 0.3870 0.7837 0.068 Uiso 1 1 calc R U . . .
C18 C -0.2211(5) 0.2907(5) 0.8097(6) 0.056(3) Uani 1 1 d . . . . .
H18 H -0.2745 0.2853 0.7802 0.067 Uiso 1 1 calc R U . . .
H18A H -0.2018 0.2778 0.7759 0.067 Uiso 1 1 calc R U . . .
N6 N -0.1909(4) 0.2465(5) 0.8772(5) 0.056(2) Uani 1 1 d . . . . .
H6B H -0.2096 0.2026 0.8580 0.067 Uiso 1 1 calc R U . . .
H6C H -0.2107 0.2598 0.9104 0.067 Uiso 1 1 calc R U . . .
N7 N 0.2540(4) 0.3464(5) 0.5100(5) 0.055(2) Uani 1 1 d . . . . .
O1 O 0.1906(3) 0.3632(3) 0.4887(4) 0.0552(18) Uani 1 1 d . . . . .
O2 O 0.2813(4) 0.3018(4) 0.5587(5) 0.074(2) Uani 1 1 d . . . . .
O3 O 0.2897(4) 0.3716(5) 0.4858(5) 0.084(3) Uani 1 1 d . . . . .
N8 N 0.3029(6) 0.8823(6) 0.2212(6) 0.073(3) Uani 1 1 d . . . . .
O4 O 0.2348(4) 0.8845(4) 0.1924(4) 0.069(2) Uani 1 1 d . . . . .
O5 O 0.3298(5) 0.8358(6) 0.2058(8) 0.112(4) Uani 1 1 d . . . . .
O6 O 0.3416(5) 0.9250(6) 0.2639(6) 0.110(4) Uani 1 1 d . . . . .
N9 N 0.0836(6) 0.9654(8) 0.9070(9) 0.107(5) Uani 1 1 d . . . . .
O7 O 0.0945(7) 0.9968(8) 0.9737(10) 0.151(6) Uani 1 1 d . . . . .
O8 O 0.0425(5) 0.9248(5) 0.8954(6) 0.101(4) Uani 1 1 d . . . . .
O9 O 0.1143(5) 0.9926(7) 0.8842(7) 0.134(5) Uani 1 1 d . . . . .
O10 O 0.1151(8) 0.8739(8) 0.7962(9) 0.164(6) Uani 1 1 d . . . . .
O11 O 0.2243(8) 0.9772(5) 0.6720(6) 0.120(4) Uani 1 1 d . . . . .
O12 O 0.1096(5) 0.0756(5) 0.1747(8) 0.132(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.101(8) . ?
Rh1 N3 2.107(8) . ?
Rh1 N1 2.107(7) . ?
Rh1 S3 2.314(2) . ?
Rh1 S2 2.334(3) . ?
Rh1 S1 2.360(3) . ?
Rh2 N5 2.105(8) . ?
Rh2 N4 2.108(9) . ?
Rh2 N6 2.112(7) . ?
Rh2 S6 2.310(3) . ?
Rh2 S5 2.323(2) . ?
Rh2 S4 2.354(3) . ?
Ag1 S1 2.396(3) . ?
Ag1 S4 2.399(3) . ?
Ag1 Pd1 2.8595(12) . ?
Ag1 Ag1 3.1912(16) 2_556 ?
Pd1 S3 2.300(3) . ?
Pd1 S6 2.307(2) . ?
Pd1 S5 2.328(3) . ?
Pd1 S2 2.340(2) . ?
S1 C1 1.835(10) . ?
S2 C4 1.818(10) . ?
S3 C7 1.820(9) . ?
S4 C10 1.840(12) . ?
S5 C13 1.810(10) . ?
S6 C16 1.820(9) . ?
C1 C2 1.512(12) . ?
C2 C3 1.520(14) . ?
C3 N1 1.449(13) . ?
C4 C5 1.532(15) . ?
C5 C6 1.512(16) . ?
C6 N2 1.486(13) . ?
C7 C8 1.527(14) . ?
C8 C9 1.501(14) . ?
N3 C9 1.486(11) . ?
N4 C12 1.482(13) . ?
C10 C11 1.527(17) . ?
C11 C12 1.504(15) . ?
C13 C14 1.527(14) . ?
C14 C15 1.506(13) . ?
C15 N5 1.471(12) . ?
C16 C17 1.530(12) . ?
C17 C18 1.506(16) . ?
C18 N6 1.489(13) . ?
N7 O3 1.207(11) . ?
N7 O1 1.241(9) . ?
N7 O2 1.256(12) . ?
N8 O6 1.219(14) . ?
N8 O5 1.236(15) . ?
N8 O4 1.263(12) . ?
N9 O9 1.118(15) . ?
N9 O8 1.148(15) . ?
N9 O7 1.40(2) . ?

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
N2 Rh1 N3 87.2(3) . . ?
N2 Rh1 N1 88.4(3) . . ?
N3 Rh1 N1 87.6(3) . . ?
N2 Rh1 S3 85.5(2) . . ?
N3 Rh1 S3 95.5(2) . . ?
N1 Rh1 S3 173.1(2) . . ?
N2 Rh1 S2 98.0(2) . . ?
N3 Rh1 S2 173.5(2) . . ?
N1 Rh1 S2 96.4(3) . . ?
S3 Rh1 S2 81.13(9) . . ?
N2 Rh1 S1 174.3(2) . . ?
N3 Rh1 S1 87.7(2) . . ?
N1 Rh1 S1 88.7(2) . . ?
S3 Rh1 S1 97.58(9) . . ?
S2 Rh1 S1 87.21(10) . . ?
N5 Rh2 N4 88.7(3) . . ?
N5 Rh2 N6 84.9(3) . . ?
N4 Rh2 N6 89.5(3) . . ?
N5 Rh2 S6 86.6(2) . . ?
N4 Rh2 S6 175.0(3) . . ?
N6 Rh2 S6 91.9(3) . . ?
N5 Rh2 S5 97.6(2) . . ?
N4 Rh2 S5 95.7(2) . . ?
N6 Rh2 S5 174.2(3) . . ?
S6 Rh2 S5 83.13(9) . . ?
N5 Rh2 S4 175.5(2) . . ?
N4 Rh2 S4 91.0(3) . . ?
N6 Rh2 S4 90.6(3) . . ?
S6 Rh2 S4 93.87(10) . . ?
S5 Rh2 S4 86.91(9) . . ?
S1 Ag1 S4 168.15(10) . . ?
S1 Ag1 Pd1 88.77(7) . . ?
S4 Ag1 Pd1 91.31(7) . . ?
S1 Ag1 Ag1 78.63(6) . 2_556 ?
S4 Ag1 Ag1 103.34(7) . 2_556 ?
Pd1 Ag1 Ag1 163.07(3) . 2_556 ?
S3 Pd1 S6 101.45(9) . . ?
S3 Pd1 S5 173.98(9) . . ?
S6 Pd1 S5 83.09(9) . . ?
S3 Pd1 S2 81.30(9) . . ?
S6 Pd1 S2 177.20(10) . . ?
S5 Pd1 S2 94.13(9) . . ?
S3 Pd1 Ag1 95.72(7) . . ?
S6 Pd1 Ag1 88.80(7) . . ?
S5 Pd1 Ag1 88.27(7) . . ?
S2 Pd1 Ag1 91.45(7) . . ?
C1 S1 Rh1 104.9(3) . . ?
C1 S1 Ag1 96.4(3) . . ?
Rh1 S1 Ag1 114.17(10) . . ?
C4 S2 Rh1 111.4(4) . . ?
C4 S2 Pd1 105.6(3) . . ?
Rh1 S2 Pd1 93.04(9) . . ?
C7 S3 Pd1 114.6(3) . . ?
C7 S3 Rh1 107.6(3) . . ?
Pd1 S3 Rh1 94.64(10) . . ?
C10 S4 Rh2 106.8(4) . . ?
C10 S4 Ag1 99.4(4) . . ?
Rh2 S4 Ag1 111.40(11) . . ?
C13 S5 Rh2 109.6(3) . . ?
C13 S5 Pd1 103.8(4) . . ?
Rh2 S5 Pd1 94.11(9) . . ?
C16 S6 Pd1 115.0(3) . . ?
C16 S6 Rh2 106.4(4) . . ?
Pd1 S6 Rh2 95.01(10) . . ?
C2 C1 S1 114.4(8) . . ?
C1 C2 C3 113.8(8) . . ?
N1 C3 C2 113.2(8) . . ?
C3 N1 Rh1 122.0(6) . . ?
C5 C4 S2 113.6(8) . . ?
C6 C5 C4 113.7(8) . . ?
N2 C6 C5 112.3(9) . . ?
C6 N2 Rh1 121.3(6) . . ?
C8 C7 S3 109.1(6) . . ?
C9 C8 C7 114.7(10) . . ?
C9 N3 Rh1 118.8(6) . . ?
C12 N4 Rh2 121.5(7) . . ?
N3 C9 C8 115.0(8) . . ?
C11 C10 S4 112.8(7) . . ?
C12 C11 C10 115.1(10) . . ?
N4 C12 C11 112.1(9) . . ?
C14 C13 S5 117.3(7) . . ?
C15 C14 C13 113.3(9) . . ?
N5 C15 C14 114.2(8) . . ?
C15 N5 Rh2 123.7(6) . . ?
C17 C16 S6 110.5(7) . . ?
C18 C17 C16 115.7(9) . . ?
N6 C18 C17 114.7(9) . . ?
C18 N6 Rh2 117.9(6) . . ?
O3 N7 O1 122.2(10) . . ?
O3 N7 O2 119.6(8) . . ?
O1 N7 O2 118.3(9) . . ?
O6 N8 O5 120.5(11) . . ?
O6 N8 O4 120.8(13) . . ?
O5 N8 O4 118.7(11) . . ?
O9 N9 O8 146(2) . . ?
O9 N9 O7 107.8(17) . . ?
O8 N9 O7 106.2(15) . . ?

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
Rh1 S1 C1 C2 -59.4(8) . . . . ?
Ag1 S1 C1 C2 -176.6(7) . . . . ?
S1 C1 C2 C3 70.7(11) . . . . ?
C1 C2 C3 N1 -70.2(11) . . . . ?
C2 C3 N1 Rh1 68.3(10) . . . . ?
Rh1 S2 C4 C5 -24.9(9) . . . . ?
Pd1 S2 C4 C5 -124.6(7) . . . . ?
S2 C4 C5 C6 70.9(11) . . . . ?
C4 C5 C6 N2 -87.8(11) . . . . ?
C5 C6 N2 Rh1 50.8(10) . . . . ?
Pd1 S3 C7 C8 -158.1(6) . . . . ?
Rh1 S3 C7 C8 -54.3(8) . . . . ?
S3 C7 C8 C9 78.0(10) . . . . ?
Rh1 N3 C9 C8 57.1(11) . . . . ?
C7 C8 C9 N3 -79.7(11) . . . . ?
Rh2 S4 C10 C11 54.7(8) . . . . ?
Ag1 S4 C10 C11 170.6(7) . . . . ?
S4 C10 C11 C12 -72.6(10) . . . . ?
Rh2 N4 C12 C11 -66.1(10) . . . . ?
C10 C11 C12 N4 74.9(11) . . . . ?
Rh2 S5 C13 C14 -30.8(9) . . . . ?
Pd1 S5 C13 C14 68.7(8) . . . . ?
S5 C13 C14 C15 70.5(11) . . . . ?
C13 C14 C15 N5 -79.9(12) . . . . ?
C14 C15 N5 Rh2 48.4(13) . . . . ?
Pd1 S6 C16 C17 162.9(7) . . . . ?
Rh2 S6 C16 C17 59.2(8) . . . . ?
S6 C16 C17 C18 -72.5(11) . . . . ?
C16 C17 C18 N6 73.5(11) . . . . ?
C17 C18 N6 Rh2 -63.7(11) . . . . ?

_refine_diff_density_max         2.622
_refine_diff_density_min         -2.566
_refine_diff_density_rms         0.229

_shelxl_version_number           2013-4



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2044289'
loop_
_audit_author_name
_audit_author_address
'Naoto Kuwamura'
;Osaka University
Japan
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_2                   
;
PROBLEM: Check Calcd Resid. Dens.  1.03A   From Pd2             4.04 eA-3
RESPONSE: Due to the needle-shaped crystal, numerical absoprtion correction could not be applied.
;
_vrf_PLAT972_2                   
;
PROBLEM: heck Calcd Resid. Dens.  0.69A   From Pd2            -2.58 eA-3  
RESPONSE: Due to the needle-shaped crystal, numerical absoprtion correction could not be applied.
;
_vrf_PLAT973_2                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Rh1       3.78 eA-3
RESPONSE: Due to the needle-shaped crystal, numerical absoprtion correction could not be applied.
;
_vrf_PLAT306_2                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: Hydrogen atoms on the crystal water was not determined due to the 
inclusion of heavy atoms.
;
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact  O2       ..O3W      .       2.73 Ang.  
RESPONSE: Due to the formation of hydrogen bond among water cluster.
;
_vrf_PLAT097_2                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.03 eA-3  
RESPONSE: Due to the needle-shaped crystal, numerical absoprtion correction could not be applied.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H48 N8 O8.50 Pd Rh2 S6'
_chemical_formula_weight         1017.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0122 0.9851 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1361 0.8986 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1220 0.1206 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5252(12)
_cell_length_b                   13.7778(18)
_cell_length_c                   27.631(4)
_cell_angle_alpha                102.207(7)
_cell_angle_beta                 96.462(7)
_cell_angle_gamma                98.213(7)
_cell_volume                     3469.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11446
_cell_measurement_theta_min      1.45
_cell_measurement_theta_max      25.01

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.707
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.3842
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7004
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1 bending magnet'
_diffrn_radiation_monochromator  Si(311)
_diffrn_measurement_device_type  'Rigaku Mercury2CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 14.69
_diffrn_reflns_number            39392
_diffrn_reflns_av_unetI/netI     0.1963
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.503
_diffrn_reflns_theta_max         30.019
_diffrn_reflns_theta_full        24.850
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             19918
_reflns_number_gt                9485
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1280P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19918
_refine_ls_number_parameters     820
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.2074
_refine_ls_R_factor_gt           0.1011
_refine_ls_wR_factor_ref         0.2887
_refine_ls_wR_factor_gt          0.2280
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1747(13) 0.0834(9) 0.7078(5) 0.032(3) Uani 1 1 d . . . . .
H1A H 0.144408 0.023153 0.719436 0.039 Uiso 1 1 calc R U . . .
H1B H 0.212417 0.137544 0.736997 0.039 Uiso 1 1 calc R U . . .
C2 C 0.0444(13) 0.1106(10) 0.6798(5) 0.034(3) Uani 1 1 d . . . . .
H2A H 0.011280 0.057480 0.649772 0.041 Uiso 1 1 calc R U . . .
H2B H -0.031076 0.109678 0.700580 0.041 Uiso 1 1 calc R U . . .
C3 C 0.0601(13) 0.2084(10) 0.6645(5) 0.036(3) Uani 1 1 d . . . . .
H3A H -0.033814 0.221719 0.653196 0.043 Uiso 1 1 calc R U . . .
H3B H 0.104535 0.262274 0.693086 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6423(13) 0.0853(8) 0.6377(4) 0.027(3) Uani 1 1 d . . . . .
H4A H 0.742570 0.081705 0.646575 0.033 Uiso 1 1 calc R U . . .
H4B H 0.585874 0.038295 0.652639 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6031(13) 0.0543(9) 0.5820(5) 0.034(3) Uani 1 1 d . . . . .
H5A H 0.648244 -0.002921 0.569423 0.041 Uiso 1 1 calc R U . . .
H5B H 0.641407 0.109222 0.567724 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4415(14) 0.0258(9) 0.5640(5) 0.035(3) Uani 1 1 d . . . . .
H6A H 0.425233 -0.008884 0.528943 0.042 Uiso 1 1 calc R U . . .
H6B H 0.399824 -0.020388 0.582683 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4593(17) 0.4294(9) 0.7278(5) 0.047(4) Uani 1 1 d . . . . .
H7A H 0.379090 0.465465 0.730238 0.056 Uiso 1 1 calc R U . . .
H7B H 0.524666 0.454627 0.758914 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5342(17) 0.4565(9) 0.6872(6) 0.049(4) Uani 1 1 d . . . . .
H8A H 0.574357 0.527728 0.696922 0.059 Uiso 1 1 calc R U . . .
H8B H 0.613349 0.419608 0.683779 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4441(18) 0.4359(9) 0.6382(6) 0.051(4) Uani 1 1 d . . . . .
H9A H 0.486028 0.479896 0.618489 0.061 Uiso 1 1 calc R U . . .
H9B H 0.349966 0.451873 0.643051 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7031(15) 0.0165(9) 0.7592(5) 0.037(3) Uani 1 1 d . . . . .
H10A H 0.646071 -0.006310 0.726296 0.045 Uiso 1 1 calc R U . . .
H10B H 0.783927 -0.019058 0.759131 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6148(15) -0.0129(10) 0.7962(5) 0.042(3) Uani 1 1 d . . . . .
H11A H 0.570152 -0.082993 0.783723 0.051 Uiso 1 1 calc R U . . .
H11B H 0.538675 0.026916 0.798489 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6930(17) -0.0008(9) 0.8478(5) 0.043(4) Uani 1 1 d . . . . .
H12A H 0.640880 -0.046945 0.864227 0.052 Uiso 1 1 calc R U . . .
H12B H 0.786828 -0.019387 0.845145 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5381(15) 0.3757(9) 0.8570(4) 0.034(3) Uani 1 1 d . U . . .
H13A H 0.599362 0.420880 0.842568 0.040 Uiso 1 1 calc R U . . .
H13B H 0.439940 0.385235 0.848970 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5789(14) 0.4010(10) 0.9115(5) 0.037(3) Uani 1 1 d . U . . .
H14A H 0.523430 0.350780 0.924821 0.044 Uiso 1 1 calc R U . . .
H14B H 0.550682 0.465217 0.924710 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7312(14) 0.4080(9) 0.9311(5) 0.035(3) Uani 1 1 d . U . . .
H15A H 0.787956 0.451748 0.914636 0.042 Uiso 1 1 calc R U . . .
H15B H 0.746148 0.440292 0.966488 0.042 Uiso 1 1 calc R U . . .
C16 C 1.0215(14) 0.3434(9) 0.7944(5) 0.035(3) Uani 1 1 d . . . . .
H16A H 0.984515 0.290858 0.764484 0.041 Uiso 1 1 calc R U . . .
H16B H 1.063521 0.402579 0.783916 0.041 Uiso 1 1 calc R U . . .
C17 C 1.1344(13) 0.3097(9) 0.8242(5) 0.032(3) Uani 1 1 d . . . . .
H17A H 1.163919 0.360038 0.855429 0.038 Uiso 1 1 calc R U . . .
H17B H 1.216490 0.308745 0.806359 0.038 Uiso 1 1 calc R U . . .
C18 C 1.1001(13) 0.2100(9) 0.8365(4) 0.028(3) Uani 1 1 d . . . . .
H18A H 1.058042 0.159887 0.806146 0.033 Uiso 1 1 calc R U . . .
H18B H 1.188095 0.190689 0.849681 0.033 Uiso 1 1 calc R U . . .
C19 C -0.2503(14) 0.0731(9) 0.1791(5) 0.038(3) Uani 1 1 d . . . . .
H19A H -0.251021 0.036708 0.205518 0.045 Uiso 1 1 calc R U . . .
H19B H -0.325726 0.113598 0.181788 0.045 Uiso 1 1 calc R U . . .
C20 C -0.2796(14) -0.0004(9) 0.1295(5) 0.038(3) Uani 1 1 d . . . . .
H20A H -0.356370 -0.053914 0.130568 0.045 Uiso 1 1 calc R U . . .
H20B H -0.194676 -0.030394 0.124464 0.045 Uiso 1 1 calc R U . . .
C21 C -0.3207(13) 0.0421(10) 0.0845(5) 0.036(3) Uani 1 1 d . . . . .
H21A H -0.356924 -0.013207 0.055637 0.043 Uiso 1 1 calc R U . . .
H21B H -0.397103 0.080404 0.091031 0.043 Uiso 1 1 calc R U . . .
C22 C -0.3229(15) 0.4075(10) 0.1321(6) 0.044(4) Uani 1 1 d . . . . .
H22A H -0.418174 0.423087 0.135017 0.053 Uiso 1 1 calc R U . . .
H22B H -0.257250 0.453058 0.159546 0.053 Uiso 1 1 calc R U . . .
C23 C -0.2826(16) 0.4279(10) 0.0843(5) 0.043(4) Uani 1 1 d . . . . .
H23A H -0.302215 0.494233 0.082396 0.051 Uiso 1 1 calc R U . . .
H23B H -0.344919 0.379501 0.056989 0.051 Uiso 1 1 calc R U . . .
C24 C -0.1299(15) 0.4240(9) 0.0759(5) 0.040(3) Uani 1 1 d . . . . .
H24A H -0.113027 0.450289 0.046768 0.048 Uiso 1 1 calc R U . . .
H24B H -0.066100 0.467404 0.104553 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1871(13) 0.3962(10) 0.2040(5) 0.041(3) Uani 1 1 d . . . . .
H25A H 0.224235 0.467681 0.216119 0.049 Uiso 1 1 calc R U . . .
H25B H 0.212970 0.363223 0.230595 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2544(17) 0.3578(13) 0.1619(7) 0.066(5) Uani 1 1 d . . . . .
H26A H 0.356681 0.382606 0.170721 0.079 Uiso 1 1 calc R U . . .
H26B H 0.220467 0.386642 0.134584 0.079 Uiso 1 1 calc R U . . .
C27 C 0.2343(15) 0.2488(11) 0.1431(7) 0.053(4) Uani 1 1 d . . . . .
H27A H 0.237004 0.217521 0.171414 0.064 Uiso 1 1 calc R U . . .
H27B H 0.314307 0.232811 0.125864 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1982(16) 0.1874(10) 0.3206(5) 0.043(3) Uani 1 1 d . U . . .
H28A H 0.111087 0.149675 0.299375 0.052 Uiso 1 1 calc R U . . .
H28B H 0.278145 0.174924 0.302663 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2160(16) 0.1505(11) 0.3671(5) 0.046(4) Uani 1 1 d . U . . .
H29A H 0.296372 0.194372 0.389695 0.055 Uiso 1 1 calc R U . . .
H29B H 0.241483 0.083914 0.358805 0.055 Uiso 1 1 calc R U . . .
C30 C 0.089(2) 0.1442(12) 0.3949(6) 0.071(6) Uani 1 1 d . U . . .
H30A H 0.006998 0.102014 0.372608 0.085 Uiso 1 1 calc R U . . .
H30B H 0.110284 0.112669 0.422526 0.085 Uiso 1 1 calc R U . . .
C31 C -0.3325(14) 0.1982(12) 0.3086(5) 0.049(4) Uani 1 1 d . . . . .
H31A H -0.363310 0.249517 0.292704 0.059 Uiso 1 1 calc R U . . .
H31B H -0.382931 0.133208 0.288990 0.059 Uiso 1 1 calc R U . . .
C32 C -0.3734(19) 0.2142(13) 0.3598(7) 0.072(6) Uani 1 1 d . . . . .
H32A H -0.325032 0.172823 0.378141 0.086 Uiso 1 1 calc R U . . .
H32B H -0.475801 0.191352 0.356892 0.086 Uiso 1 1 calc R U . . .
C33 C -0.3380(17) 0.3220(12) 0.3894(6) 0.056(4) Uani 1 1 d . . . . .
H33A H -0.362844 0.365509 0.367606 0.067 Uiso 1 1 calc R U . . .
H33B H -0.397146 0.330232 0.415896 0.067 Uiso 1 1 calc R U . . .
C34 C 0.0527(15) 0.5242(9) 0.3168(5) 0.039(3) Uani 1 1 d . . . . .
H34A H 0.132197 0.493848 0.305091 0.047 Uiso 1 1 calc R U . . .
H34B H 0.025507 0.566621 0.294706 0.047 Uiso 1 1 calc R U . . .
C35 C 0.0991(17) 0.5880(9) 0.3698(5) 0.045(4) Uani 1 1 d . . . . .
H35A H 0.151404 0.652553 0.367990 0.054 Uiso 1 1 calc R U . . .
H35B H 0.013752 0.600581 0.384499 0.054 Uiso 1 1 calc R U . . .
C36 C 0.1896(17) 0.5445(11) 0.4039(5) 0.048(4) Uani 1 1 d . . . . .
H36A H 0.264680 0.518491 0.386826 0.058 Uiso 1 1 calc R U . . .
H36B H 0.234960 0.597178 0.432884 0.058 Uiso 1 1 calc R U . . .
N1 N 0.1493(10) 0.2062(10) 0.6237(4) 0.042(3) Uani 1 1 d . . . . .
H1C H 0.139552 0.259391 0.610947 0.050 Uiso 1 1 calc R U . . .
H1D H 0.112891 0.151471 0.599681 0.050 Uiso 1 1 calc R U . . .
N2 N 0.3676(12) 0.1156(7) 0.5703(4) 0.034(3) Uani 1 1 d . . . . .
H2C H 0.275864 0.093640 0.557343 0.040 Uiso 1 1 calc R U . . .
H2D H 0.404392 0.155045 0.551594 0.040 Uiso 1 1 calc R U . . .
N3 N 0.4275(11) 0.3301(7) 0.6098(4) 0.034(3) Uani 1 1 d . . . . .
H3C H 0.509973 0.323135 0.598280 0.040 Uiso 1 1 calc R U . . .
H3D H 0.361627 0.322822 0.583180 0.040 Uiso 1 1 calc R U . . .
N4 N 0.7112(11) 0.1009(7) 0.8786(4) 0.035(3) Uani 1 1 d . . . . .
H4C H 0.770363 0.102891 0.906276 0.042 Uiso 1 1 calc R U . . .
H4D H 0.626460 0.109146 0.887959 0.042 Uiso 1 1 calc R U . . .
N5 N 0.7863(11) 0.3134(7) 0.9253(4) 0.031(2) Uani 1 1 d . . . . .
H5C H 0.735242 0.274199 0.941053 0.037 Uiso 1 1 calc R U . . .
H5D H 0.876065 0.327050 0.941061 0.037 Uiso 1 1 calc R U . . .
N6 N 1.0018(10) 0.2111(7) 0.8728(4) 0.027(2) Uani 1 1 d . . . . .
H6C H 1.039767 0.260539 0.899364 0.032 Uiso 1 1 calc R U . . .
H6D H 0.998480 0.153514 0.882763 0.032 Uiso 1 1 calc R U . . .
N7 N -0.1987(11) 0.1078(7) 0.0727(4) 0.033(2) Uani 1 1 d . . . . .
H7C H -0.228657 0.125163 0.044535 0.040 Uiso 1 1 calc R U . . .
H7D H -0.131167 0.070554 0.066011 0.040 Uiso 1 1 calc R U . . .
N8 N -0.0942(12) 0.3210(7) 0.0683(4) 0.039(3) Uani 1 1 d . . . . .
H8C H -0.006174 0.324910 0.060112 0.046 Uiso 1 1 calc R U . . .
H8D H -0.153300 0.283103 0.041632 0.046 Uiso 1 1 calc R U . . .
N9 N 0.0985(11) 0.2030(8) 0.1083(4) 0.036(3) Uani 1 1 d . . . . .
H9C H 0.090466 0.136455 0.103977 0.044 Uiso 1 1 calc R U . . .
H9D H 0.110012 0.216892 0.078841 0.044 Uiso 1 1 calc R U . . .
N10 N 0.0524(13) 0.2456(9) 0.4149(4) 0.047(3) Uani 1 1 d . . . . .
H10C H 0.129896 0.281784 0.435210 0.056 Uiso 1 1 calc R U . . .
H10D H -0.015012 0.236239 0.434052 0.056 Uiso 1 1 calc R U . . .
N11 N -0.1858(13) 0.3554(9) 0.4121(4) 0.045(3) Uani 1 1 d . . . . .
H11C H -0.171456 0.324724 0.437059 0.054 Uiso 1 1 calc R U . . .
H11D H -0.175385 0.421002 0.425974 0.054 Uiso 1 1 calc R U . . .
N12 N 0.1060(12) 0.4630(7) 0.4207(4) 0.036(3) Uani 1 1 d . . . . .
H12C H 0.046484 0.491042 0.439758 0.043 Uiso 1 1 calc R U . . .
H12D H 0.167157 0.440392 0.440604 0.043 Uiso 1 1 calc R U . . .
N13 N -0.0064(13) -0.0948(8) 0.0315(4) 0.033(3) Uani 1 1 d . . . . .
N14 N -0.1897(15) -0.3305(9) 0.0086(5) 0.050(3) Uani 1 1 d . . . . .
N15 N 0.1135(14) 0.3640(11) 0.5349(5) 0.048(3) Uani 1 1 d . . . . .
N16 N 0.578(3) 0.5718(18) 0.5084(10) 0.069(8) Uani 0.5 1 d D U P A -1
O10 O 0.456(3) 0.558(2) 0.4827(11) 0.098(10) Uani 0.5 1 d D U P A -1
O11 O 0.6446(18) 0.6482(13) 0.5408(7) 0.040(4) Uani 0.5 1 d D U P A -1
O12 O 0.614(4) 0.487(3) 0.5066(14) 0.123(13) Uani 0.5 1 d D U P A -1
O13 O 0.105(3) 0.951(3) 0.4762(15) 0.118(13) Uani 0.5 1 d D U P B -1
O14 O -0.091(2) 1.007(2) 0.4640(11) 0.064(8) Uani 0.5 1 d D U P B -1
O15 O 0.019(5) 1.046(3) 0.5377(10) 0.116(15) Uani 0.5 1 d D U P B -1
N17 N 0.014(3) 1.001(2) 0.4935(10) 0.053(8) Uani 0.5 1 d D U P . .
O1 O 0.0087(11) -0.0374(6) 0.0745(3) 0.040(2) Uani 1 1 d . . . . .
O2 O -0.1017(12) -0.0897(8) -0.0003(4) 0.064(3) Uani 1 1 d . . . . .
O3 O 0.0791(12) -0.1540(7) 0.0227(4) 0.052(3) Uani 1 1 d . . . . .
O4 O -0.2558(14) -0.2929(10) 0.0410(5) 0.078(4) Uani 1 1 d . . . . .
O5 O -0.2233(12) -0.3305(8) -0.0373(4) 0.057(3) Uani 1 1 d . . . . .
O6 O -0.0889(12) -0.3697(7) 0.0198(4) 0.057(3) Uani 1 1 d . . . . .
O7 O 0.0079(12) 0.3860(8) 0.5097(4) 0.055(3) Uani 1 1 d . . . . .
O8 O 0.1261(15) 0.2753(9) 0.5306(4) 0.080(4) Uani 1 1 d . . . . .
O9 O 0.1970(16) 0.4251(11) 0.5619(8) 0.163(10) Uani 1 1 d . . . . .
O1W O 0.4811(14) 0.7720(9) 0.4936(5) 0.075(4) Uani 1 1 d . . . . .
O2W O 0.1980(13) 0.8035(10) 0.5129(5) 0.086(4) Uani 1 1 d . . . . .
O3W O -0.3278(14) -0.0161(9) -0.0400(4) 0.077(4) Uani 1 1 d . . . . .
O4W O -0.6256(14) -0.1810(9) 0.0199(5) 0.078(4) Uani 1 1 d . . . . .
O5W O -0.4378(12) -0.2074(8) -0.0424(4) 0.063(3) Uani 1 1 d . . . . .
Pd1 Pd 0.58288(10) 0.22514(7) 0.74629(3) 0.0270(2) Uani 1 1 d . . . . .
Pd2 Pd -0.08418(11) 0.29223(7) 0.24934(4) 0.0344(3) Uani 1 1 d . . . . .
Rh1 Rh 0.37272(10) 0.20629(7) 0.64152(3) 0.0220(2) Uani 1 1 d . . . . .
Rh2 Rh 0.78703(10) 0.22900(6) 0.85211(3) 0.0227(2) Uani 1 1 d . . . . .
Rh3 Rh -0.09973(10) 0.24076(7) 0.12504(4) 0.0256(2) Uani 1 1 d . . . . .
Rh4 Rh -0.01669(11) 0.33619(7) 0.36983(4) 0.0271(2) Uani 1 1 d . . . . .
S1 S 0.3147(3) 0.0618(2) 0.67098(12) 0.0292(7) Uani 1 1 d . . . . .
S2 S 0.6129(3) 0.2108(2) 0.66339(11) 0.0275(6) Uani 1 1 d . . . . .
S3 S 0.3916(3) 0.2984(2) 0.72342(11) 0.0270(7) Uani 1 1 d . . . . .
S4 S 0.7709(3) 0.1485(2) 0.76882(11) 0.0289(7) Uani 1 1 d . . . . .
S5 S 0.5540(3) 0.2424(2) 0.82897(12) 0.0294(7) Uani 1 1 d . . . . .
S6 S 0.8736(4) 0.3737(2) 0.82739(12) 0.0301(7) Uani 1 1 d . . . . .
S7 S -0.0806(3) 0.1542(2) 0.18703(12) 0.0297(7) Uani 1 1 d . . . . .
S8 S -0.3222(4) 0.2806(2) 0.13896(13) 0.0379(8) Uani 1 1 d . . . . .
S9 S -0.0097(4) 0.3785(2) 0.19042(12) 0.0321(7) Uani 1 1 d . . . . .
S10 S 0.1891(4) 0.3203(3) 0.33234(15) 0.0442(9) Uani 1 1 d . . . . .
S11 S -0.1429(4) 0.2026(2) 0.30807(12) 0.0355(8) Uani 1 1 d . . . . .
S12 S -0.0968(4) 0.4268(3) 0.31525(13) 0.0390(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.523(17) . ?
C1 S1 1.787(12) . ?
C2 C3 1.487(17) . ?
C3 N1 1.483(15) . ?
C4 C5 1.498(17) . ?
C4 S2 1.799(12) . ?
C5 C6 1.531(18) . ?
C6 N2 1.497(16) . ?
C7 C8 1.478(19) . ?
C7 S3 1.802(13) . ?
C8 C9 1.47(2) . ?
C9 N3 1.480(16) . ?
C10 C11 1.479(18) . ?
C10 S4 1.793(13) . ?
C11 C12 1.496(18) . ?
C12 N4 1.453(16) . ?
C13 C14 1.466(16) . ?
C13 S5 1.872(12) . ?
C14 C15 1.472(18) . ?
C15 N5 1.458(15) . ?
C16 C17 1.468(17) . ?
C16 S6 1.813(13) . ?
C17 C18 1.485(16) . ?
C18 N6 1.447(14) . ?
C19 C20 1.493(18) . ?
C19 S7 1.791(12) . ?
C20 C21 1.518(18) . ?
C21 N7 1.478(14) . ?
C22 C23 1.485(19) . ?
C22 S8 1.800(13) . ?
C23 C24 1.505(19) . ?
C24 N8 1.484(15) . ?
C25 C26 1.43(2) . ?
C25 S9 1.840(13) . ?
C26 C27 1.46(2) . ?
C27 N9 1.491(18) . ?
C28 C29 1.481(17) . ?
C28 S10 1.808(13) . ?
C29 C30 1.50(2) . ?
C30 N10 1.495(18) . ?
C31 C32 1.49(2) . ?
C31 S11 1.801(14) . ?
C32 C33 1.51(2) . ?
C33 N11 1.479(19) . ?
C34 C35 1.521(17) . ?
C34 S12 1.803(12) . ?
C35 C36 1.480(19) . ?
C36 N12 1.468(16) . ?
N1 Rh1 2.130(10) . ?
N2 Rh1 2.087(10) . ?
N3 Rh1 2.105(9) . ?
N4 Rh2 2.116(9) . ?
N5 Rh2 2.109(10) . ?
N6 Rh2 2.124(9) . ?
N7 Rh3 2.101(9) . ?
N8 Rh3 2.102(9) . ?
N9 Rh3 2.104(10) . ?
N10 Rh4 2.061(11) . ?
N11 Rh4 2.108(11) . ?
N12 Rh4 2.098(10) . ?
N13 O2 1.208(14) . ?
N13 O3 1.241(14) . ?
N13 O1 1.263(13) . ?
N14 O6 1.209(15) . ?
N14 O4 1.221(16) . ?
N14 O5 1.273(15) . ?
N15 O9 1.145(17) . ?
N15 O8 1.226(15) . ?
N15 O7 1.268(15) . ?
N16 O10 1.260(13) . ?
N16 O12 1.260(13) . ?
N16 O11 1.263(13) . ?
O13 N17 1.246(14) . ?
O14 N17 1.246(14) . ?
O15 N17 1.241(14) . ?
N17 N17 0.48(5) 2_576 ?
Pd1 S3 2.296(3) . ?
Pd1 S4 2.297(3) . ?
Pd1 S5 2.298(3) . ?
Pd1 S2 2.311(3) . ?
Pd2 S7 2.287(3) . ?
Pd2 S11 2.308(3) . ?
Pd2 S9 2.325(3) . ?
Pd2 S12 2.335(4) . ?
Pd2 Rh4 3.2276(14) . ?
Rh1 S2 2.288(3) . ?
Rh1 S3 2.322(3) . ?
Rh1 S1 2.324(3) . ?
Rh2 S5 2.284(3) . ?
Rh2 S4 2.311(3) . ?
Rh2 S6 2.314(3) . ?
Rh3 S7 2.290(3) . ?
Rh3 S9 2.310(3) . ?
Rh3 S8 2.317(4) . ?
Rh4 S12 2.285(3) . ?
Rh4 S11 2.307(3) . ?
Rh4 S10 2.334(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
C2 C1 S1 113.8(8) . . ?
C3 C2 C1 118.6(11) . . ?
N1 C3 C2 110.6(11) . . ?
C5 C4 S2 112.8(8) . . ?
C4 C5 C6 114.0(10) . . ?
N2 C6 C5 112.6(10) . . ?
C8 C7 S3 118.5(10) . . ?
C9 C8 C7 114.9(13) . . ?
C8 C9 N3 113.3(11) . . ?
C11 C10 S4 116.3(10) . . ?
C10 C11 C12 115.7(12) . . ?
N4 C12 C11 113.7(12) . . ?
C14 C13 S5 111.5(9) . . ?
C13 C14 C15 117.5(12) . . ?
N5 C15 C14 116.5(11) . . ?
C17 C16 S6 113.9(9) . . ?
C16 C17 C18 117.8(10) . . ?
N6 C18 C17 112.0(10) . . ?
C20 C19 S7 111.4(9) . . ?
C19 C20 C21 116.0(11) . . ?
N7 C21 C20 112.5(11) . . ?
C23 C22 S8 115.5(10) . . ?
C22 C23 C24 117.2(12) . . ?
N8 C24 C23 113.4(11) . . ?
C26 C25 S9 114.1(11) . . ?
C25 C26 C27 118.1(14) . . ?
C26 C27 N9 115.3(12) . . ?
C29 C28 S10 112.8(10) . . ?
C28 C29 C30 116.9(13) . . ?
N10 C30 C29 112.2(13) . . ?
C32 C31 S11 113.6(11) . . ?
C31 C32 C33 114.4(13) . . ?
N11 C33 C32 114.5(13) . . ?
C35 C34 S12 110.2(9) . . ?
C36 C35 C34 116.0(12) . . ?
N12 C36 C35 112.0(12) . . ?
C3 N1 Rh1 118.1(8) . . ?
C6 N2 Rh1 120.1(7) . . ?
C9 N3 Rh1 122.9(8) . . ?
C12 N4 Rh2 122.0(8) . . ?
C15 N5 Rh2 118.3(8) . . ?
C18 N6 Rh2 119.3(7) . . ?
C21 N7 Rh3 120.0(8) . . ?
C24 N8 Rh3 121.4(8) . . ?
C27 N9 Rh3 121.2(9) . . ?
C30 N10 Rh4 123.4(9) . . ?
C33 N11 Rh4 122.1(9) . . ?
C36 N12 Rh4 121.9(9) . . ?
O2 N13 O3 121.8(12) . . ?
O2 N13 O1 119.6(13) . . ?
O3 N13 O1 118.6(12) . . ?
O6 N14 O4 119.8(14) . . ?
O6 N14 O5 117.9(15) . . ?
O4 N14 O5 122.3(15) . . ?
O9 N15 O8 119.2(16) . . ?
O9 N15 O7 121.3(15) . . ?
O8 N15 O7 119.5(14) . . ?
O10 N16 O12 108(3) . . ?
O10 N16 O11 130(3) . . ?
O12 N16 O11 120(3) . . ?
N17 N17 O15 43(7) 2_576 . ?
N17 N17 O14 91(6) 2_576 . ?
O15 N17 O14 116(3) . . ?
N17 N17 O13 134(7) 2_576 . ?
O15 N17 O13 126(3) . . ?
O14 N17 O13 118(2) . . ?
S3 Pd1 S4 178.74(11) . . ?
S3 Pd1 S5 96.62(11) . . ?
S4 Pd1 S5 83.32(11) . . ?
S3 Pd1 S2 82.97(11) . . ?
S4 Pd1 S2 97.11(11) . . ?
S5 Pd1 S2 179.00(11) . . ?
S7 Pd2 S11 95.66(12) . . ?
S7 Pd2 S9 82.70(11) . . ?
S11 Pd2 S9 175.97(13) . . ?
S7 Pd2 S12 176.48(12) . . ?
S11 Pd2 S12 81.08(12) . . ?
S9 Pd2 S12 100.64(12) . . ?
S7 Pd2 Rh4 132.84(9) . . ?
S11 Pd2 Rh4 45.62(9) . . ?
S9 Pd2 Rh4 133.78(9) . . ?
S12 Pd2 Rh4 45.06(8) . . ?
N2 Rh1 N3 86.6(4) . . ?
N2 Rh1 N1 88.9(4) . . ?
N3 Rh1 N1 92.2(4) . . ?
N2 Rh1 S2 93.3(3) . . ?
N3 Rh1 S2 87.7(3) . . ?
N1 Rh1 S2 177.8(4) . . ?
N2 Rh1 S3 174.9(3) . . ?
N3 Rh1 S3 96.6(3) . . ?
N1 Rh1 S3 95.0(3) . . ?
S2 Rh1 S3 82.90(11) . . ?
N2 Rh1 S1 89.2(3) . . ?
N3 Rh1 S1 175.7(3) . . ?
N1 Rh1 S1 88.5(3) . . ?
S2 Rh1 S1 91.84(11) . . ?
S3 Rh1 S1 87.59(11) . . ?
N5 Rh2 N4 86.3(4) . . ?
N5 Rh2 N6 89.8(4) . . ?
N4 Rh2 N6 90.0(4) . . ?
N5 Rh2 S5 91.3(3) . . ?
N4 Rh2 S5 88.4(3) . . ?
N6 Rh2 S5 178.0(3) . . ?
N5 Rh2 S4 173.4(3) . . ?
N4 Rh2 S4 97.4(3) . . ?
N6 Rh2 S4 95.7(3) . . ?
S5 Rh2 S4 83.32(12) . . ?
N5 Rh2 S6 90.9(3) . . ?
N4 Rh2 S6 177.0(3) . . ?
N6 Rh2 S6 89.1(3) . . ?
S5 Rh2 S6 92.50(12) . . ?
S4 Rh2 S6 85.50(11) . . ?
N7 Rh3 N8 90.9(4) . . ?
N7 Rh3 N9 87.6(4) . . ?
N8 Rh3 N9 87.1(4) . . ?
N7 Rh3 S7 90.8(3) . . ?
N8 Rh3 S7 174.1(3) . . ?
N9 Rh3 S7 87.3(3) . . ?
N7 Rh3 S9 171.9(3) . . ?
N8 Rh3 S9 95.8(3) . . ?
N9 Rh3 S9 97.2(3) . . ?
S7 Rh3 S9 82.95(11) . . ?
N7 Rh3 S8 90.4(3) . . ?
N8 Rh3 S8 90.7(3) . . ?
N9 Rh3 S8 177.0(3) . . ?
S7 Rh3 S8 94.96(12) . . ?
S9 Rh3 S8 85.10(13) . . ?
N10 Rh4 N12 89.7(4) . . ?
N10 Rh4 N11 88.3(5) . . ?
N12 Rh4 N11 87.8(5) . . ?
N10 Rh4 S12 175.9(4) . . ?
N12 Rh4 S12 94.1(3) . . ?
N11 Rh4 S12 93.3(3) . . ?
N10 Rh4 S11 94.0(4) . . ?
N12 Rh4 S11 174.7(3) . . ?
N11 Rh4 S11 96.2(4) . . ?
S12 Rh4 S11 82.15(12) . . ?
N10 Rh4 S10 87.3(3) . . ?
N12 Rh4 S10 86.8(3) . . ?
N11 Rh4 S10 173.0(4) . . ?
S12 Rh4 S10 91.42(14) . . ?
S11 Rh4 S10 89.50(13) . . ?
N10 Rh4 Pd2 129.7(3) . . ?
N12 Rh4 Pd2 129.2(3) . . ?
N11 Rh4 Pd2 119.1(3) . . ?
S12 Rh4 Pd2 46.32(9) . . ?
S11 Rh4 Pd2 45.63(8) . . ?
S10 Rh4 Pd2 67.82(10) . . ?
C1 S1 Rh1 106.5(4) . . ?
C4 S2 Rh1 104.9(4) . . ?
C4 S2 Pd1 109.0(4) . . ?
Rh1 S2 Pd1 90.61(11) . . ?
C7 S3 Pd1 107.4(5) . . ?
C7 S3 Rh1 110.3(5) . . ?
Pd1 S3 Rh1 90.12(11) . . ?
C10 S4 Pd1 107.6(5) . . ?
C10 S4 Rh2 110.7(4) . . ?
Pd1 S4 Rh2 91.83(12) . . ?
C13 S5 Rh2 105.8(4) . . ?
C13 S5 Pd1 109.9(4) . . ?
Rh2 S5 Pd1 92.51(11) . . ?
C16 S6 Rh2 105.4(4) . . ?
C19 S7 Pd2 107.1(5) . . ?
C19 S7 Rh3 105.3(5) . . ?
Pd2 S7 Rh3 93.68(11) . . ?
C22 S8 Rh3 107.7(5) . . ?
C25 S9 Rh3 111.4(4) . . ?
C25 S9 Pd2 103.1(5) . . ?
Rh3 S9 Pd2 92.17(11) . . ?
C28 S10 Rh4 104.9(5) . . ?
C31 S11 Rh4 109.8(5) . . ?
C31 S11 Pd2 105.9(5) . . ?
Rh4 S11 Pd2 88.75(11) . . ?
C34 S12 Rh4 105.2(5) . . ?
C34 S12 Pd2 106.8(5) . . ?
Rh4 S12 Pd2 88.62(12) . . ?

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
S1 C1 C2 C3 -67.0(14) . . . . ?
C1 C2 C3 N1 70.4(15) . . . . ?
S2 C4 C5 C6 -76.4(12) . . . . ?
C4 C5 C6 N2 72.9(13) . . . . ?
S3 C7 C8 C9 65.5(16) . . . . ?
C7 C8 C9 N3 -82.8(16) . . . . ?
S4 C10 C11 C12 -68.7(15) . . . . ?
C10 C11 C12 N4 83.3(16) . . . . ?
S5 C13 C14 C15 69.1(14) . . . . ?
C13 C14 C15 N5 -71.3(16) . . . . ?
S6 C16 C17 C18 69.2(13) . . . . ?
C16 C17 C18 N6 -71.1(15) . . . . ?
S7 C19 C20 C21 -74.4(13) . . . . ?
C19 C20 C21 N7 70.9(15) . . . . ?
S8 C22 C23 C24 -67.3(15) . . . . ?
C22 C23 C24 N8 68.8(16) . . . . ?
S9 C25 C26 C27 -69.2(19) . . . . ?
C25 C26 C27 N9 83(2) . . . . ?
S10 C28 C29 C30 70.5(17) . . . . ?
C28 C29 C30 N10 -64.8(19) . . . . ?
S11 C31 C32 C33 75.2(18) . . . . ?
C31 C32 C33 N11 -79(2) . . . . ?
S12 C34 C35 C36 79.7(14) . . . . ?
C34 C35 C36 N12 -74.9(16) . . . . ?
C2 C3 N1 Rh1 -70.6(13) . . . . ?
C5 C6 N2 Rh1 -60.9(12) . . . . ?
C8 C9 N3 Rh1 48.4(16) . . . . ?
C11 C12 N4 Rh2 -47.9(16) . . . . ?
C14 C15 N5 Rh2 63.1(13) . . . . ?
C17 C18 N6 Rh2 67.8(12) . . . . ?
C20 C21 N7 Rh3 -62.3(13) . . . . ?
C23 C24 N8 Rh3 -63.6(14) . . . . ?
C26 C27 N9 Rh3 -46.7(17) . . . . ?
C29 C30 N10 Rh4 64.1(18) . . . . ?
C32 C33 N11 Rh4 51.4(17) . . . . ?
C35 C36 N12 Rh4 56.4(15) . . . . ?
C2 C1 S1 Rh1 55.8(9) . . . . ?
C5 C4 S2 Rh1 60.3(9) . . . . ?
C5 C4 S2 Pd1 156.2(7) . . . . ?
C8 C7 S3 Pd1 78.0(12) . . . . ?
C8 C7 S3 Rh1 -18.8(14) . . . . ?
C11 C10 S4 Pd1 -74.3(10) . . . . ?
C11 C10 S4 Rh2 24.6(11) . . . . ?
C14 C13 S5 Rh2 -57.7(10) . . . . ?
C14 C13 S5 Pd1 -156.3(9) . . . . ?
C17 C16 S6 Rh2 -57.0(9) . . . . ?
C20 C19 S7 Pd2 160.9(8) . . . . ?
C20 C19 S7 Rh3 62.1(10) . . . . ?
C23 C22 S8 Rh3 53.4(11) . . . . ?
C26 C25 S9 Rh3 26.9(13) . . . . ?
C26 C25 S9 Pd2 124.5(11) . . . . ?
C29 C28 S10 Rh4 -62.9(11) . . . . ?
C32 C31 S11 Rh4 -43.9(13) . . . . ?
C32 C31 S11 Pd2 -138.4(11) . . . . ?
C35 C34 S12 Rh4 -58.3(11) . . . . ?
C35 C34 S12 Pd2 -151.5(9) . . . . ?

_refine_diff_density_max         5.030
_refine_diff_density_min         -2.626
_refine_diff_density_rms         0.292


