# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_6x2_DMSO
#TrackingRef 'Compound_6x2_DMSO.cif'

#===================================================================
#===================================================================
# 5. CHEMICAL DATA
#===================================================================

_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_formula_moiety         'C58 H74 N2 O12 Rh2 S2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C58 H74 N2 O12 Rh2 S2'
_chemical_formula_weight         1261.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===================================================================
# 6. CRYSTAL DATA
#===================================================================

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z

_cell_length_a                   9.8534(2)
_cell_length_b                   11.5276(3)
_cell_length_c                   27.9228(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.7291(9)
_cell_angle_gamma                90
_cell_volume                     3134.90(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      0.74
_cell_measurement_theta_max      25.73

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1308
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_T_max  0.7452

_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'

_exptl_special_details           
;
Diffractometer operator E. Herdtweck
scanspeed 10 s per frame
dx 55
5576 frames measured in 14 data sets
phi-scan with delta_phi = 0.50
omega-scans with delta_omega = 0.50
;

#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================

_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16 # 8 for binned mode

_diffrn_standards_decay_%        0
# number of measured reflections (redundant set)
_diffrn_reflns_number            83105
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.74
_diffrn_reflns_theta_max         25.43
_reflns_number_total             11542
_reflns_number_gt                11246

# number of observed reflections (> n sig(I))
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'

#===================================================================
# 8. REFINEMENT DATA
#===================================================================

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+1.2657P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.044(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11542
_refine_ls_number_parameters     697
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.43
_diffrn_measured_fraction_theta_full 0.996

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.042

#===================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
#===================================================================

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Rh1 Rh Uani -0.07629(2) 0.92676(1) 0.21396(1) 1.000 0.0180(1) . .
Rh2 Rh Uani 0.08124(2) 0.95496(1) 0.28795(1) 1.000 0.0179(1) . .
S1 S Uani -0.21580(6) 0.91539(9) 0.13304(2) 1.000 0.0237(2) . .
S2 S Uani 0.22118(6) 0.96805(9) 0.36856(2) 1.000 0.0255(2) . .
O1 O Uani 0.15165(17) 1.1004(2) 0.25815(6) 1.000 0.0231(6) . .
O2 O Uani 0.00262(17) 1.0737(2) 0.18924(6) 1.000 0.0230(6) . .
O3 O Uani 0.07138(17) 0.8285(2) 0.19027(6) 1.000 0.0214(6) . .
O4 O Uani 0.21978(16) 0.8541(2) 0.25913(6) 1.000 0.0213(6) . .
O5 O Uani -0.3115(2) 0.8216(2) 0.11240(8) 1.000 0.0334(7) . .
O6 O Uani 0.6825(2) 1.02190(18) 0.00182(6) 1.000 0.0566(7) . .
O7 O Uani -0.14627(17) 0.7803(2) 0.24376(6) 1.000 0.0219(6) . .
O8 O Uani 0.00238(17) 0.8072(2) 0.31259(6) 1.000 0.0218(6) . .
O9 O Uani -0.06566(18) 1.0546(2) 0.31167(6) 1.000 0.0238(6) . .
O10 O Uani -0.21383(16) 1.0284(2) 0.24251(6) 1.000 0.0220(6) . .
O11 O Uani 0.3183(2) 1.0617(2) 0.38783(8) 1.000 0.0326(7) . .
O12 O Uani -0.36777(19) 1.16345(15) 0.50534(6) 1.000 0.0448(6) . .
N1 N Uani 0.5697(2) 0.8501(3) 0.00515(8) 1.000 0.0328(7) . .
N2 N Uani -0.5584(2) 1.0487(3) 0.49629(9) 1.000 0.0338(7) . .
C1 C Uani 0.0958(3) 1.1305(3) 0.21627(10) 1.000 0.0246(9) . .
C2 C Uani 0.1437(3) 1.2449(3) 0.19569(10) 1.000 0.0256(9) . .
C3 C Uani 0.2949(3) 1.2284(3) 0.18731(10) 1.000 0.0283(9) . .
C4 C Uani 0.3209(3) 1.1207(3) 0.15919(9) 1.000 0.0254(9) . .
C5 C Uani 0.3556(3) 1.0177(3) 0.18347(10) 1.000 0.0226(9) . .
C6 C Uani 0.3756(2) 0.9145(4) 0.15906(9) 1.000 0.0262(8) . .
C7 C Uani 0.4121(3) 0.8047(3) 0.18850(10) 1.000 0.0270(9) . .
C8 C Uani 0.2882(3) 0.7298(3) 0.19859(9) 1.000 0.0228(8) . .
C9 C Uani 0.1841(2) 0.8113(3) 0.21758(9) 1.000 0.0198(8) . .
C10 C Uani 0.1380(3) 1.3406(4) 0.23271(13) 1.000 0.0460(11) . .
C11 C Uani 0.0519(3) 1.2747(3) 0.14843(12) 1.000 0.0419(11) . .
C12 C Uani 0.3092(3) 1.1213(3) 0.10831(9) 1.000 0.0307(9) . .
C13 C Uani 0.3276(3) 1.0199(3) 0.08325(9) 1.000 0.0319(9) . .
C14 C Uani 0.3612(2) 0.9141(4) 0.10905(9) 1.000 0.0272(8) . .
C15 C Uani 0.3395(3) 0.6433(3) 0.23792(9) 1.000 0.0284(9) . .
C16 C Uani 0.2204(3) 0.6684(4) 0.15186(10) 1.000 0.0344(10) . .
C17 C Uani 0.3183(3) 1.0197(3) 0.03095(9) 1.000 0.0353(10) . .
C18 C Uani 0.3166(3) 1.0191(4) -0.01161(10) 1.000 0.0385(10) . .
C19 C Uani 0.3101(3) 1.0176(3) -0.06459(9) 1.000 0.0338(9) . .
C20 C Uani 0.4404(3) 1.0492(3) -0.08514(10) 1.000 0.0286(8) . .
C21 C Uani 0.5346(3) 0.9430(3) -0.06954(9) 1.000 0.0308(8) . .
C22 C Uani 0.6044(3) 0.9451(3) -0.01681(9) 1.000 0.0343(8) . .
C23 C Uani 0.4598(3) 0.7804(3) -0.02248(10) 1.000 0.0349(9) . .
C24 C Uani 0.4367(3) 0.8405(3) -0.07323(10) 1.000 0.0297(9) . .
C25 C Uani 0.2952(3) 0.8957(3) -0.08891(9) 1.000 0.0321(9) . .
C26 C Uani 0.2884(3) 0.9314(4) -0.14243(8) 1.000 0.0354(11) . .
C27 C Uani 0.3893(3) 1.0360(3) -0.13948(9) 1.000 0.0301(9) . .
C28 C Uani -0.0912(2) 0.7515(3) 0.28599(8) 1.000 0.0183(8) . .
C29 C Uani -0.1406(3) 0.6398(3) 0.30672(10) 1.000 0.0273(9) . .
C30 C Uani -0.2937(3) 0.6533(3) 0.31270(10) 1.000 0.0238(9) . .
C31 C Uani -0.3204(2) 0.7592(3) 0.34202(10) 1.000 0.0242(9) . .
C32 C Uani -0.3514(2) 0.8651(3) 0.31763(10) 1.000 0.0237(9) . .
C33 C Uani -0.3717(2) 0.9670(3) 0.34231(9) 1.000 0.0209(8) . .
C34 C Uani -0.4079(2) 1.0761(3) 0.31391(9) 1.000 0.0216(8) . .
C35 C Uani -0.2824(3) 1.1504(3) 0.30399(9) 1.000 0.0219(8) . .
C36 C Uani -0.1787(2) 1.0720(3) 0.28475(8) 1.000 0.0189(8) . .
C37 C Uani -0.1301(3) 0.5435(3) 0.26877(12) 1.000 0.0422(11) . .
C38 C Uani -0.0531(3) 0.6078(4) 0.35500(10) 1.000 0.0398(10) . .
C39 C Uani -0.3112(3) 0.7570(3) 0.39155(9) 1.000 0.0266(9) . .
C40 C Uani -0.3326(3) 0.8586(3) 0.41759(9) 1.000 0.0274(9) . .
C41 C Uani -0.3603(2) 0.9607(4) 0.39315(8) 1.000 0.0266(8) . .
C42 C Uani -0.2174(3) 1.2123(3) 0.34973(10) 1.000 0.0294(9) . .
C43 C Uani -0.3325(3) 1.2416(3) 0.26372(9) 1.000 0.0307(9) . .
C44 C Uani -0.3283(3) 0.8524(3) 0.46945(10) 1.000 0.0314(9) . .
C45 C Uani -0.3287(3) 0.8529(3) 0.51227(10) 1.000 0.0306(9) . .
C46 C Uani -0.3216(3) 0.8567(3) 0.56512(9) 1.000 0.0283(9) . .
C47 C Uani -0.4574(3) 0.8416(3) 0.58641(10) 1.000 0.0250(8) . .
C48 C Uani -0.3999(3) 0.8511(3) 0.64114(9) 1.000 0.0308(9) . .
C49 C Uani -0.2855(3) 0.9456(3) 0.64204(8) 1.000 0.0338(9) . .
C50 C Uani -0.2906(3) 0.9779(3) 0.58835(9) 1.000 0.0290(9) . .
C51 C Uani -0.4245(3) 1.0453(3) 0.57191(10) 1.000 0.0294(9) . .
C52 C Uani -0.4437(3) 1.0921(3) 0.52060(10) 1.000 0.0345(9) . .
C53 C Uani -0.6218(3) 0.9551(4) 0.52060(9) 1.000 0.0344(8) . .
C54 C Uani -0.5386(3) 0.9511(4) 0.57169(9) 1.000 0.0302(8) . .
C55 C Uani -0.0900(3) 0.9290(5) 0.09340(8) 1.000 0.0475(15) . .
C56 C Uani -0.3016(3) 1.0524(3) 0.12282(11) 1.000 0.0306(10) . .
C57 C Uani 0.3067(3) 0.8329(3) 0.38011(13) 1.000 0.0365(11) . .
C58 C Uani 0.0965(3) 0.9534(4) 0.40870(9) 1.000 0.0389(9) . .
H1 H Uiso 0.61100 0.82990 0.03410 1.000 0.0390 . R
H2 H Uiso -0.59430 1.07490 0.46750 1.000 0.0410 . R
H31 H Uiso 0.32250 1.29710 0.16980 1.000 0.0340 calc R
H32 H Uiso 0.35440 1.22570 0.21920 1.000 0.0340 calc R
H51 H Uiso 0.36610 1.01710 0.21790 1.000 0.0270 calc R
H71 H Uiso 0.46630 0.82690 0.22000 1.000 0.0320 calc R
H72 H Uiso 0.47170 0.75610 0.17120 1.000 0.0320 calc R
H101 H Uiso 0.16790 1.41390 0.21990 1.000 0.0690 calc R
H102 H Uiso 0.19870 1.32100 0.26270 1.000 0.0690 calc R
H103 H Uiso 0.04360 1.34880 0.23940 1.000 0.0690 calc R
H111 H Uiso 0.05640 1.21220 0.12490 1.000 0.0630 calc R
H112 H Uiso 0.08310 1.34740 0.13550 1.000 0.0630 calc R
H113 H Uiso -0.04300 1.28370 0.15440 1.000 0.0630 calc R
H121 H Uiso 0.28860 1.19160 0.09100 1.000 0.0370 calc R
H141 H Uiso 0.37350 0.84450 0.09200 1.000 0.0330 calc R
H151 H Uiso 0.26330 0.59390 0.24420 1.000 0.0430 calc R
H152 H Uiso 0.37700 0.68490 0.26760 1.000 0.0430 calc R
H153 H Uiso 0.41140 0.59520 0.22740 1.000 0.0430 calc R
H161 H Uiso 0.28780 0.61810 0.13980 1.000 0.0520 calc R
H162 H Uiso 0.18740 0.72660 0.12720 1.000 0.0520 calc R
H163 H Uiso 0.14280 0.62150 0.15890 1.000 0.0520 calc R
H191 H Uiso 0.23300 1.06850 -0.07960 1.000 0.0410 calc R
H201 H Uiso 0.48080 1.12660 -0.07500 1.000 0.0340 calc R
H211 H Uiso 0.60400 0.93270 -0.09190 1.000 0.0370 calc R
H231 H Uiso 0.37540 0.78270 -0.00730 1.000 0.0420 calc R
H232 H Uiso 0.48880 0.69870 -0.02500 1.000 0.0420 calc R
H241 H Uiso 0.45830 0.78520 -0.09860 1.000 0.0360 calc R
H251 H Uiso 0.21560 0.84870 -0.08150 1.000 0.0380 calc R
H261 H Uiso 0.19420 0.95480 -0.15660 1.000 0.0430 calc R
H262 H Uiso 0.31890 0.86740 -0.16190 1.000 0.0430 calc R
H271 H Uiso 0.46640 1.01960 -0.15740 1.000 0.0360 calc R
H272 H Uiso 0.34150 1.10710 -0.15290 1.000 0.0360 calc R
H301 H Uiso -0.34980 0.65880 0.28020 1.000 0.0280 calc R
H302 H Uiso -0.32320 0.58320 0.32880 1.000 0.0280 calc R
H321 H Uiso -0.35860 0.86710 0.28330 1.000 0.0290 calc R
H341 H Uiso -0.46660 1.12450 0.33170 1.000 0.0260 calc R
H342 H Uiso -0.46280 1.05500 0.28240 1.000 0.0260 calc R
H371 H Uiso -0.18460 0.56560 0.23780 1.000 0.0630 calc R
H372 H Uiso -0.16530 0.47050 0.28000 1.000 0.0630 calc R
H373 H Uiso -0.03390 0.53350 0.26450 1.000 0.0630 calc R
H381 H Uiso 0.04300 0.59920 0.35030 1.000 0.0600 calc R
H382 H Uiso -0.08600 0.53450 0.36680 1.000 0.0600 calc R
H383 H Uiso -0.06030 0.66920 0.37880 1.000 0.0600 calc R
H391 H Uiso -0.29030 0.68620 0.40850 1.000 0.0320 calc R
H411 H Uiso -0.37220 1.02920 0.41090 1.000 0.0320 calc R
H421 H Uiso -0.19130 1.15530 0.37550 1.000 0.0440 calc R
H422 H Uiso -0.28340 1.26730 0.35990 1.000 0.0440 calc R
H423 H Uiso -0.13560 1.25430 0.34340 1.000 0.0440 calc R
H431 H Uiso -0.25360 1.28540 0.25580 1.000 0.0460 calc R
H432 H Uiso -0.39750 1.29500 0.27540 1.000 0.0460 calc R
H433 H Uiso -0.37790 1.20160 0.23470 1.000 0.0460 calc R
H461 H Uiso -0.25200 0.79950 0.58050 1.000 0.0340 calc R
H471 H Uiso -0.50780 0.76790 0.57690 1.000 0.0300 calc R
H481 H Uiso -0.36100 0.77630 0.65410 1.000 0.0370 calc R
H482 H Uiso -0.47200 0.87620 0.66010 1.000 0.0370 calc R
H491 H Uiso -0.30550 1.01380 0.66140 1.000 0.0410 calc R
H492 H Uiso -0.19450 0.91390 0.65570 1.000 0.0410 calc R
H501 H Uiso -0.20570 1.01600 0.58030 1.000 0.0350 calc R
H511 H Uiso -0.43640 1.10840 0.59550 1.000 0.0350 calc R
H531 H Uiso -0.61560 0.88040 0.50360 1.000 0.0410 calc R
H532 H Uiso -0.71960 0.97230 0.52200 1.000 0.0410 calc R
H541 H Uiso -0.59880 0.97060 0.59630 1.000 0.0360 calc R
H551 H Uiso -0.03590 0.85750 0.09440 1.000 0.0710 calc R
H552 H Uiso -0.02920 0.99440 0.10380 1.000 0.0710 calc R
H553 H Uiso -0.13610 0.94250 0.06020 1.000 0.0710 calc R
H561 H Uiso -0.33470 1.06190 0.08810 1.000 0.0460 calc R
H562 H Uiso -0.23740 1.11520 0.13390 1.000 0.0460 calc R
H563 H Uiso -0.37960 1.05510 0.14080 1.000 0.0460 calc R
H571 H Uiso 0.38240 0.82790 0.36120 1.000 0.0550 calc R
H572 H Uiso 0.24180 0.76950 0.37080 1.000 0.0550 calc R
H573 H Uiso 0.34300 0.82690 0.41470 1.000 0.0550 calc R
H581 H Uiso 0.14330 0.93700 0.44150 1.000 0.0580 calc R
H582 H Uiso 0.03390 0.88950 0.39770 1.000 0.0580 calc R
H583 H Uiso 0.04420 1.02570 0.40880 1.000 0.0580 calc R

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0134(1) 0.0253(2) 0.0148(1) -0.0035(1) 0.0008(1) 0.0007(1)
Rh2 0.0141(1) 0.0236(2) 0.0154(1) -0.0037(1) 0.0005(1) 0.0016(1)
S1 0.0216(3) 0.0268(5) 0.0205(3) 0.0007(4) -0.0035(2) -0.0030(4)
S2 0.0262(3) 0.0285(5) 0.0191(3) -0.0016(4) -0.0051(2) 0.0028(4)
O1 0.0210(9) 0.0293(14) 0.0181(9) -0.0032(9) 0.0005(7) -0.0004(9)
O2 0.0202(9) 0.0291(14) 0.0195(9) -0.0037(10) 0.0027(7) -0.0018(9)
O3 0.0174(8) 0.0264(13) 0.0209(9) -0.0079(9) 0.0048(7) 0.0043(9)
O4 0.0182(8) 0.0255(14) 0.0202(8) -0.0033(9) 0.0032(7) 0.0039(9)
O5 0.0343(11) 0.0319(15) 0.0291(11) 0.0011(11) -0.0110(9) -0.0054(11)
O6 0.0556(11) 0.0633(13) 0.0419(10) 0.0152(9) -0.0217(9) -0.0304(10)
O7 0.0178(9) 0.0232(13) 0.0246(9) -0.0050(9) 0.0025(8) -0.0006(9)
O8 0.0183(8) 0.0250(14) 0.0219(9) -0.0012(9) 0.0021(7) 0.0005(9)
O9 0.0193(9) 0.0326(14) 0.0185(9) -0.0027(9) -0.0002(7) 0.0014(10)
O10 0.0148(8) 0.0284(14) 0.0222(9) -0.0049(10) 0.0012(7) 0.0013(9)
O11 0.0354(11) 0.0230(14) 0.0352(12) -0.0043(10) -0.0077(9) -0.0015(10)
O12 0.0532(11) 0.0291(9) 0.0485(10) 0.0152(8) -0.0042(8) -0.0054(8)
N1 0.0394(12) 0.0294(15) 0.0246(11) -0.0015(10) -0.0108(9) -0.0003(11)
N2 0.0426(13) 0.0218(13) 0.0326(12) 0.0074(10) -0.0081(10) 0.0008(11)
C1 0.0167(12) 0.028(2) 0.0299(14) -0.0092(14) 0.0064(11) 0.0010(13)
C2 0.0247(13) 0.0196(19) 0.0323(14) 0.0020(13) 0.0034(11) -0.0008(13)
C3 0.0276(14) 0.029(2) 0.0275(14) 0.0050(14) 0.0014(12) -0.0023(14)
C4 0.0200(12) 0.033(2) 0.0241(13) -0.0046(14) 0.0062(11) -0.0008(13)
C5 0.0207(13) 0.028(2) 0.0193(12) 0.0022(14) 0.0035(10) 0.0005(13)
C6 0.0169(11) 0.039(2) 0.0231(11) 0.0036(16) 0.0043(10) -0.0004(14)
C7 0.0241(13) 0.030(2) 0.0260(14) 0.0026(14) 0.0005(11) 0.0098(14)
C8 0.0199(12) 0.0303(19) 0.0184(12) -0.0097(13) 0.0040(10) 0.0046(13)
C9 0.0168(12) 0.0192(18) 0.0228(12) -0.0022(13) 0.0007(10) -0.0001(12)
C10 0.0513(19) 0.030(2) 0.059(2) -0.0170(19) 0.0162(16) -0.0006(18)
C11 0.0390(16) 0.024(2) 0.0571(19) 0.0099(17) -0.0109(14) -0.0010(15)
C12 0.0307(14) 0.039(2) 0.0221(13) 0.0097(15) 0.0035(11) -0.0011(15)
C13 0.0348(15) 0.043(2) 0.0178(12) -0.0026(15) 0.0034(11) 0.0064(16)
C14 0.0269(12) 0.0290(18) 0.0265(12) 0.0031(14) 0.0062(10) 0.0064(14)
C15 0.0264(13) 0.026(2) 0.0342(14) -0.0013(15) 0.0092(11) 0.0046(13)
C16 0.0303(14) 0.039(2) 0.0335(15) -0.0168(17) 0.0037(12) 0.0072(16)
C17 0.0448(15) 0.039(2) 0.0235(14) 0.0067(14) 0.0098(12) 0.0104(15)
C18 0.0490(16) 0.039(2) 0.0279(14) 0.0021(14) 0.0076(12) 0.0178(16)
C19 0.0381(15) 0.043(2) 0.0209(13) 0.0087(14) 0.0060(11) 0.0083(16)
C20 0.0424(15) 0.0197(16) 0.0211(13) 0.0036(11) -0.0032(11) 0.0000(13)
C21 0.0319(12) 0.0330(19) 0.0258(11) 0.0032(14) -0.0009(10) -0.0093(15)
C22 0.0333(12) 0.0373(19) 0.0289(12) 0.0048(13) -0.0063(10) -0.0019(13)
C23 0.0572(17) 0.0178(17) 0.0272(13) -0.0001(12) -0.0017(12) -0.0024(14)
C24 0.0452(16) 0.0251(19) 0.0163(13) -0.0019(13) -0.0033(11) 0.0041(15)
C25 0.0333(13) 0.043(2) 0.0183(12) 0.0005(13) -0.0013(11) -0.0149(15)
C26 0.0353(13) 0.050(3) 0.0193(11) 0.0039(17) -0.0011(11) -0.0108(19)
C27 0.0353(13) 0.035(2) 0.0195(12) 0.0052(13) 0.0026(10) -0.0008(14)
C28 0.0168(11) 0.0195(18) 0.0189(12) -0.0018(12) 0.0038(10) 0.0079(12)
C29 0.0294(14) 0.0225(19) 0.0288(13) -0.0079(14) 0.0007(11) 0.0045(14)
C30 0.0238(13) 0.0243(19) 0.0233(13) -0.0064(13) 0.0041(11) -0.0074(13)
C31 0.0174(12) 0.0240(18) 0.0311(14) 0.0022(14) 0.0034(11) -0.0043(13)
C32 0.0139(12) 0.034(2) 0.0236(13) -0.0029(14) 0.0038(10) -0.0032(13)
C33 0.0145(10) 0.0231(17) 0.0258(11) -0.0015(14) 0.0051(9) 0.0024(12)
C34 0.0127(11) 0.0314(19) 0.0223(12) -0.0026(13) 0.0080(10) 0.0028(13)
C35 0.0222(13) 0.0181(16) 0.0255(13) 0.0042(13) 0.0040(10) 0.0038(12)
C36 0.0177(12) 0.0247(18) 0.0155(11) 0.0000(12) 0.0060(9) -0.0024(12)
C37 0.0506(19) 0.021(2) 0.059(2) -0.0102(18) 0.0210(16) 0.0003(17)
C38 0.0341(15) 0.037(2) 0.0456(17) 0.0151(17) -0.0023(13) 0.0080(16)
C39 0.0272(13) 0.0232(18) 0.0301(14) 0.0008(13) 0.0071(11) 0.0025(14)
C40 0.0266(13) 0.030(2) 0.0272(13) 0.0046(14) 0.0094(11) -0.0001(14)
C41 0.0264(12) 0.0320(18) 0.0228(11) -0.0063(14) 0.0080(10) 0.0003(14)
C42 0.0292(13) 0.028(2) 0.0304(14) -0.0084(15) 0.0030(11) 0.0028(15)
C43 0.0355(14) 0.027(2) 0.0290(14) 0.0039(14) 0.0032(12) 0.0063(15)
C44 0.0411(14) 0.0240(17) 0.0288(14) -0.0019(13) 0.0042(11) 0.0007(13)
C45 0.0375(14) 0.0248(17) 0.0294(14) 0.0047(12) 0.0051(11) -0.0012(12)
C46 0.0379(14) 0.0230(17) 0.0229(13) 0.0001(13) 0.0008(11) 0.0040(13)
C47 0.0294(13) 0.0227(17) 0.0229(13) -0.0038(12) 0.0037(10) -0.0076(12)
C48 0.0395(14) 0.0288(19) 0.0234(13) -0.0015(13) 0.0029(11) -0.0114(14)
C49 0.0447(15) 0.031(2) 0.0230(12) 0.0027(16) -0.0031(11) -0.0105(18)
C50 0.0313(13) 0.0281(19) 0.0252(13) 0.0080(13) -0.0035(11) -0.0076(13)
C51 0.0369(15) 0.0198(18) 0.0302(15) -0.0060(13) 0.0012(11) -0.0120(13)
C52 0.0449(15) 0.0176(17) 0.0363(15) 0.0024(13) -0.0086(12) 0.0043(13)
C53 0.0344(13) 0.0329(17) 0.0329(13) -0.0005(13) -0.0048(11) -0.0046(12)
C54 0.0295(12) 0.0323(18) 0.0280(12) -0.0056(14) 0.0016(10) 0.0024(15)
C55 0.0398(14) 0.087(4) 0.0155(11) -0.002(2) 0.0033(11) -0.001(2)
C56 0.0361(16) 0.027(2) 0.0248(15) 0.0040(14) -0.0079(12) -0.0001(15)
C57 0.0347(17) 0.025(2) 0.0432(18) 0.0020(16) -0.0152(14) -0.0011(15)
C58 0.0390(14) 0.053(2) 0.0244(12) 0.0000(17) 0.0041(11) -0.0052(19)

#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Rh2 2.4104(4) . . yes
Rh1 S1 2.4636(6) . . yes
Rh1 O2 2.028(2) . . yes
Rh1 O3 2.0322(19) . . yes
Rh1 O7 2.048(2) . . yes
Rh1 O10 2.0428(19) . . yes
Rh2 S2 2.4594(6) . . yes
Rh2 O1 2.040(2) . . yes
Rh2 O4 2.0485(19) . . yes
Rh2 O8 2.035(2) . . yes
Rh2 O9 2.036(2) . . yes
S1 O5 1.492(2) . . yes
S1 C55 1.790(3) . . yes
S1 C56 1.794(3) . . yes
S2 O11 1.488(2) . . yes
S2 C57 1.777(4) . . yes
S2 C58 1.792(3) . . yes
O1 C1 1.263(3) . . yes
O2 C1 1.277(4) . . yes
O3 C9 1.264(3) . . yes
O4 C9 1.261(3) . . yes
O6 C22 1.235(4) . . yes
O7 C28 1.265(3) . . yes
O8 C28 1.267(3) . . yes
O9 C36 1.262(3) . . yes
O10 C36 1.281(3) . . yes
O12 C52 1.231(4) . . yes
N1 C22 1.325(4) . . yes
N1 C23 1.470(4) . . yes
N2 C52 1.325(4) . . yes
N2 C53 1.464(5) . . yes
N1 H1 0.8800 . . no
N2 H2 0.8800 . . no
C1 C2 1.541(5) . . no
C2 C3 1.555(4) . . no
C2 C10 1.519(5) . . no
C2 C11 1.522(4) . . no
C3 C4 1.512(5) . . no
C4 C12 1.408(4) . . no
C4 C5 1.384(5) . . no
C5 C6 1.400(5) . . no
C6 C7 1.522(5) . . no
C6 C14 1.382(4) . . no
C7 C8 1.556(4) . . no
C8 C9 1.543(4) . . no
C8 C16 1.544(4) . . no
C8 C15 1.512(4) . . no
C12 C13 1.388(5) . . no
C13 C17 1.449(4) . . no
C13 C14 1.430(5) . . no
C17 C18 1.186(4) . . no
C18 C19 1.471(4) . . no
C19 C20 1.528(4) . . no
C19 C25 1.558(5) . . no
C20 C27 1.532(4) . . no
C20 C21 1.558(5) . . no
C21 C22 1.528(4) . . no
C21 C24 1.519(5) . . no
C23 C24 1.563(4) . . no
C24 C25 1.535(4) . . no
C25 C26 1.542(4) . . no
C26 C27 1.557(5) . . no
C28 C29 1.522(5) . . no
C29 C37 1.549(5) . . no
C29 C38 1.531(4) . . no
C29 C30 1.551(4) . . no
C30 C31 1.515(5) . . no
C31 C39 1.372(4) . . no
C31 C32 1.409(5) . . no
C32 C33 1.392(5) . . no
C33 C41 1.409(3) . . no
C33 C34 1.501(5) . . no
C34 C35 1.563(4) . . no
C35 C43 1.564(4) . . no
C35 C36 1.522(4) . . no
C35 C42 1.517(4) . . no
C39 C40 1.411(5) . . no
C40 C41 1.367(5) . . no
C40 C44 1.444(4) . . no
C44 C45 1.196(4) . . no
C45 C46 1.467(4) . . no
C46 C47 1.554(4) . . no
C46 C50 1.551(5) . . no
C47 C48 1.551(4) . . no
C47 C54 1.517(5) . . no
C48 C49 1.565(5) . . no
C49 C50 1.538(3) . . no
C50 C51 1.540(4) . . no
C51 C52 1.516(4) . . no
C51 C54 1.562(5) . . no
C53 C54 1.534(4) . . no
C3 H31 0.9900 . . no
C3 H32 0.9900 . . no
C5 H51 0.9500 . . no
C7 H71 0.9900 . . no
C7 H72 0.9900 . . no
C10 H101 0.9800 . . no
C10 H102 0.9800 . . no
C10 H103 0.9800 . . no
C11 H111 0.9800 . . no
C11 H112 0.9800 . . no
C11 H113 0.9800 . . no
C12 H121 0.9500 . . no
C14 H141 0.9500 . . no
C15 H151 0.9800 . . no
C15 H152 0.9800 . . no
C15 H153 0.9800 . . no
C16 H161 0.9800 . . no
C16 H162 0.9800 . . no
C16 H163 0.9800 . . no
C19 H191 1.0000 . . no
C20 H201 1.0000 . . no
C21 H211 1.0000 . . no
C23 H231 0.9900 . . no
C23 H232 0.9900 . . no
C24 H241 1.0000 . . no
C25 H251 1.0000 . . no
C26 H261 0.9900 . . no
C26 H262 0.9900 . . no
C27 H271 0.9900 . . no
C27 H272 0.9900 . . no
C30 H301 0.9900 . . no
C30 H302 0.9900 . . no
C32 H321 0.9500 . . no
C34 H341 0.9900 . . no
C34 H342 0.9900 . . no
C37 H371 0.9800 . . no
C37 H372 0.9800 . . no
C37 H373 0.9800 . . no
C38 H381 0.9800 . . no
C38 H382 0.9800 . . no
C38 H383 0.9800 . . no
C39 H391 0.9500 . . no
C41 H411 0.9500 . . no
C42 H421 0.9800 . . no
C42 H422 0.9800 . . no
C42 H423 0.9800 . . no
C43 H431 0.9800 . . no
C43 H432 0.9800 . . no
C43 H433 0.9800 . . no
C46 H461 1.0000 . . no
C47 H471 1.0000 . . no
C48 H481 0.9900 . . no
C48 H482 0.9900 . . no
C49 H491 0.9900 . . no
C49 H492 0.9900 . . no
C50 H501 1.0000 . . no
C51 H511 1.0000 . . no
C53 H531 0.9900 . . no
C53 H532 0.9900 . . no
C54 H541 1.0000 . . no
C55 H551 0.9800 . . no
C55 H552 0.9800 . . no
C55 H553 0.9800 . . no
C56 H561 0.9800 . . no
C56 H562 0.9800 . . no
C56 H563 0.9800 . . no
C57 H571 0.9800 . . no
C57 H572 0.9800 . . no
C57 H573 0.9800 . . no
C58 H581 0.9800 . . no
C58 H582 0.9800 . . no
C58 H583 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rh2 Rh1 S1 172.05(2) . . . yes
Rh2 Rh1 O2 87.07(5) . . . yes
Rh2 Rh1 O3 87.39(5) . . . yes
Rh2 Rh1 O7 88.61(5) . . . yes
Rh2 Rh1 O10 88.12(5) . . . yes
S1 Rh1 O2 85.51(5) . . . yes
S1 Rh1 O3 89.96(5) . . . yes
S1 Rh1 O7 98.82(5) . . . yes
S1 Rh1 O10 94.45(5) . . . yes
O2 Rh1 O3 91.39(8) . . . yes
O2 Rh1 O7 175.67(7) . . . yes
O2 Rh1 O10 88.00(8) . . . yes
O3 Rh1 O7 88.55(8) . . . yes
O3 Rh1 O10 175.49(7) . . . yes
O7 Rh1 O10 91.72(8) . . . yes
Rh1 Rh2 S2 172.48(2) . . . yes
Rh1 Rh2 O1 88.62(5) . . . yes
Rh1 Rh2 O4 88.14(5) . . . yes
Rh1 Rh2 O8 87.00(5) . . . yes
Rh1 Rh2 O9 87.58(5) . . . yes
S2 Rh2 O1 98.32(5) . . . yes
S2 Rh2 O4 94.58(5) . . . yes
S2 Rh2 O8 86.09(5) . . . yes
S2 Rh2 O9 89.72(5) . . . yes
O1 Rh2 O4 91.04(8) . . . yes
O1 Rh2 O8 175.58(7) . . . yes
O1 Rh2 O9 88.37(8) . . . yes
O4 Rh2 O8 88.23(8) . . . yes
O4 Rh2 O9 175.69(7) . . . yes
O8 Rh2 O9 92.03(8) . . . yes
Rh1 S1 O5 128.68(10) . . . yes
Rh1 S1 C55 102.72(9) . . . yes
Rh1 S1 C56 106.44(11) . . . yes
O5 S1 C55 106.33(17) . . . yes
O5 S1 C56 108.76(13) . . . yes
C55 S1 C56 100.3(2) . . . yes
Rh2 S2 O11 128.02(10) . . . yes
Rh2 S2 C57 107.27(12) . . . yes
Rh2 S2 C58 102.96(9) . . . yes
O11 S2 C57 108.01(14) . . . yes
O11 S2 C58 107.85(15) . . . yes
C57 S2 C58 98.92(18) . . . yes
Rh2 O1 C1 118.43(19) . . . yes
Rh1 O2 C1 120.36(18) . . . yes
Rh1 O3 C9 119.88(17) . . . yes
Rh2 O4 C9 118.31(15) . . . yes
Rh1 O7 C28 118.15(18) . . . yes
Rh2 O8 C28 120.47(17) . . . yes
Rh2 O9 C36 120.19(17) . . . yes
Rh1 O10 C36 118.82(15) . . . yes
C22 N1 C23 115.5(2) . . . yes
C52 N2 C53 115.6(2) . . . yes
C22 N1 H1 122.00 . . . no
C23 N1 H1 123.00 . . . no
C52 N2 H2 122.00 . . . no
C53 N2 H2 122.00 . . . no
O1 C1 O2 125.4(3) . . . yes
O1 C1 C2 117.7(3) . . . yes
O2 C1 C2 116.9(2) . . . yes
C1 C2 C11 110.0(3) . . . no
C10 C2 C11 110.4(3) . . . no
C3 C2 C10 109.1(2) . . . no
C3 C2 C11 110.8(2) . . . no
C1 C2 C3 107.8(3) . . . no
C1 C2 C10 108.8(3) . . . no
C2 C3 C4 114.9(3) . . . no
C3 C4 C5 119.9(2) . . . no
C3 C4 C12 121.7(3) . . . no
C5 C4 C12 118.4(3) . . . no
C4 C5 C6 122.2(3) . . . no
C5 C6 C7 118.9(2) . . . no
C5 C6 C14 119.6(4) . . . no
C7 C6 C14 121.5(4) . . . no
C6 C7 C8 115.6(2) . . . no
C9 C8 C15 108.6(2) . . . no
C7 C8 C16 110.6(2) . . . no
C7 C8 C9 107.8(3) . . . no
C9 C8 C16 110.2(2) . . . no
C15 C8 C16 111.4(3) . . . no
C7 C8 C15 108.2(2) . . . no
O3 C9 O4 126.2(2) . . . yes
O3 C9 C8 117.2(2) . . . yes
O4 C9 C8 116.6(2) . . . yes
C4 C12 C13 120.5(3) . . . no
C12 C13 C17 121.1(3) . . . no
C14 C13 C17 118.7(3) . . . no
C12 C13 C14 120.2(2) . . . no
C6 C14 C13 119.1(4) . . . no
C13 C17 C18 177.2(3) . . . no
C17 C18 C19 178.3(3) . . . no
C20 C19 C25 94.6(2) . . . no
C18 C19 C20 117.7(2) . . . no
C18 C19 C25 115.8(3) . . . no
C19 C20 C27 100.4(2) . . . no
C21 C20 C27 106.9(2) . . . no
C19 C20 C21 101.9(2) . . . no
C20 C21 C22 114.8(3) . . . no
C20 C21 C24 104.3(2) . . . no
C22 C21 C24 105.4(2) . . . no
O6 C22 C21 125.3(3) . . . yes
N1 C22 C21 108.8(3) . . . yes
O6 C22 N1 125.9(2) . . . yes
N1 C23 C24 103.2(2) . . . yes
C23 C24 C25 116.3(2) . . . no
C21 C24 C25 103.7(3) . . . no
C21 C24 C23 106.3(2) . . . no
C19 C25 C24 103.2(2) . . . no
C24 C25 C26 106.9(2) . . . no
C19 C25 C26 99.7(3) . . . no
C25 C26 C27 102.8(2) . . . no
C20 C27 C26 103.9(2) . . . no
O7 C28 O8 125.8(3) . . . yes
O7 C28 C29 117.4(2) . . . yes
O8 C28 C29 116.9(2) . . . yes
C30 C29 C38 110.9(2) . . . no
C37 C29 C38 110.0(3) . . . no
C30 C29 C37 108.2(2) . . . no
C28 C29 C30 109.2(3) . . . no
C28 C29 C37 106.7(2) . . . no
C28 C29 C38 111.7(3) . . . no
C29 C30 C31 113.0(2) . . . no
C32 C31 C39 118.7(3) . . . no
C30 C31 C32 118.7(2) . . . no
C30 C31 C39 122.6(3) . . . no
C31 C32 C33 121.9(3) . . . no
C32 C33 C41 117.4(3) . . . no
C34 C33 C41 123.5(3) . . . no
C32 C33 C34 119.1(2) . . . no
C33 C34 C35 115.0(2) . . . no
C36 C35 C43 107.5(2) . . . no
C42 C35 C43 109.6(3) . . . no
C36 C35 C42 110.9(2) . . . no
C34 C35 C36 109.2(3) . . . no
C34 C35 C42 110.7(2) . . . no
C34 C35 C43 108.9(2) . . . no
O10 C36 C35 117.1(2) . . . yes
O9 C36 O10 125.3(2) . . . yes
O9 C36 C35 117.6(2) . . . yes
C31 C39 C40 120.8(3) . . . no
C39 C40 C44 119.5(3) . . . no
C41 C40 C44 121.1(3) . . . no
C39 C40 C41 119.4(2) . . . no
C33 C41 C40 121.8(3) . . . no
C40 C44 C45 176.4(4) . . . no
C44 C45 C46 176.8(3) . . . no
C45 C46 C47 118.0(2) . . . no
C45 C46 C50 115.1(3) . . . no
C47 C46 C50 93.9(2) . . . no
C46 C47 C54 104.6(3) . . . no
C48 C47 C54 107.9(3) . . . no
C46 C47 C48 99.3(2) . . . no
C47 C48 C49 102.7(2) . . . no
C48 C49 C50 103.7(2) . . . no
C49 C50 C51 108.2(2) . . . no
C46 C50 C49 99.5(2) . . . no
C46 C50 C51 103.0(2) . . . no
C50 C51 C54 103.5(3) . . . no
C52 C51 C54 104.9(2) . . . no
C50 C51 C52 116.1(2) . . . no
O12 C52 N2 126.2(3) . . . yes
O12 C52 C51 124.8(3) . . . yes
N2 C52 C51 108.9(3) . . . yes
N2 C53 C54 104.4(3) . . . yes
C47 C54 C53 117.5(3) . . . no
C51 C54 C53 105.4(3) . . . no
C47 C54 C51 103.2(2) . . . no
C2 C3 H31 109.00 . . . no
C2 C3 H32 109.00 . . . no
C4 C3 H31 109.00 . . . no
C4 C3 H32 109.00 . . . no
H31 C3 H32 107.00 . . . no
C4 C5 H51 119.00 . . . no
C6 C5 H51 119.00 . . . no
C6 C7 H71 108.00 . . . no
C6 C7 H72 108.00 . . . no
C8 C7 H71 108.00 . . . no
C8 C7 H72 108.00 . . . no
H71 C7 H72 107.00 . . . no
C2 C10 H101 109.00 . . . no
C2 C10 H102 109.00 . . . no
C2 C10 H103 109.00 . . . no
H101 C10 H102 109.00 . . . no
H101 C10 H103 109.00 . . . no
H102 C10 H103 109.00 . . . no
C2 C11 H111 110.00 . . . no
C2 C11 H112 110.00 . . . no
C2 C11 H113 109.00 . . . no
H111 C11 H112 109.00 . . . no
H111 C11 H113 109.00 . . . no
H112 C11 H113 109.00 . . . no
C4 C12 H121 120.00 . . . no
C13 C12 H121 120.00 . . . no
C6 C14 H141 121.00 . . . no
C13 C14 H141 120.00 . . . no
C8 C15 H151 109.00 . . . no
C8 C15 H152 109.00 . . . no
C8 C15 H153 109.00 . . . no
H151 C15 H152 110.00 . . . no
H151 C15 H153 109.00 . . . no
H152 C15 H153 109.00 . . . no
C8 C16 H161 109.00 . . . no
C8 C16 H162 110.00 . . . no
C8 C16 H163 110.00 . . . no
H161 C16 H162 109.00 . . . no
H161 C16 H163 109.00 . . . no
H162 C16 H163 109.00 . . . no
C18 C19 H191 109.00 . . . no
C20 C19 H191 109.00 . . . no
C25 C19 H191 109.00 . . . no
C19 C20 H201 115.00 . . . no
C21 C20 H201 115.00 . . . no
C27 C20 H201 115.00 . . . no
C20 C21 H211 111.00 . . . no
C22 C21 H211 111.00 . . . no
C24 C21 H211 111.00 . . . no
N1 C23 H231 111.00 . . . no
N1 C23 H232 111.00 . . . no
C24 C23 H231 111.00 . . . no
C24 C23 H232 111.00 . . . no
H231 C23 H232 109.00 . . . no
C21 C24 H241 110.00 . . . no
C23 C24 H241 110.00 . . . no
C25 C24 H241 110.00 . . . no
C19 C25 H251 115.00 . . . no
C24 C25 H251 115.00 . . . no
C26 C25 H251 115.00 . . . no
C25 C26 H261 111.00 . . . no
C25 C26 H262 111.00 . . . no
C27 C26 H261 111.00 . . . no
C27 C26 H262 111.00 . . . no
H261 C26 H262 109.00 . . . no
C20 C27 H271 111.00 . . . no
C20 C27 H272 111.00 . . . no
C26 C27 H271 111.00 . . . no
C26 C27 H272 111.00 . . . no
H271 C27 H272 109.00 . . . no
C29 C30 H301 109.00 . . . no
C29 C30 H302 109.00 . . . no
C31 C30 H301 109.00 . . . no
C31 C30 H302 109.00 . . . no
H301 C30 H302 108.00 . . . no
C31 C32 H321 119.00 . . . no
C33 C32 H321 119.00 . . . no
C33 C34 H341 109.00 . . . no
C33 C34 H342 109.00 . . . no
C35 C34 H341 109.00 . . . no
C35 C34 H342 108.00 . . . no
H341 C34 H342 108.00 . . . no
C29 C37 H371 109.00 . . . no
C29 C37 H372 109.00 . . . no
C29 C37 H373 110.00 . . . no
H371 C37 H372 109.00 . . . no
H371 C37 H373 110.00 . . . no
H372 C37 H373 110.00 . . . no
C29 C38 H381 109.00 . . . no
C29 C38 H382 109.00 . . . no
C29 C38 H383 109.00 . . . no
H381 C38 H382 109.00 . . . no
H381 C38 H383 110.00 . . . no
H382 C38 H383 109.00 . . . no
C31 C39 H391 120.00 . . . no
C40 C39 H391 120.00 . . . no
C33 C41 H411 119.00 . . . no
C40 C41 H411 119.00 . . . no
C35 C42 H421 109.00 . . . no
C35 C42 H422 110.00 . . . no
C35 C42 H423 110.00 . . . no
H421 C42 H422 109.00 . . . no
H421 C42 H423 109.00 . . . no
H422 C42 H423 109.00 . . . no
C35 C43 H431 110.00 . . . no
C35 C43 H432 110.00 . . . no
C35 C43 H433 109.00 . . . no
H431 C43 H432 109.00 . . . no
H431 C43 H433 110.00 . . . no
H432 C43 H433 109.00 . . . no
C45 C46 H461 110.00 . . . no
C47 C46 H461 110.00 . . . no
C50 C46 H461 110.00 . . . no
C46 C47 H471 115.00 . . . no
C48 C47 H471 114.00 . . . no
C54 C47 H471 115.00 . . . no
C47 C48 H481 111.00 . . . no
C47 C48 H482 111.00 . . . no
C49 C48 H481 111.00 . . . no
C49 C48 H482 111.00 . . . no
H481 C48 H482 109.00 . . . no
C48 C49 H491 111.00 . . . no
C48 C49 H492 111.00 . . . no
C50 C49 H491 111.00 . . . no
C50 C49 H492 111.00 . . . no
H491 C49 H492 109.00 . . . no
C46 C50 H501 115.00 . . . no
C49 C50 H501 115.00 . . . no
C51 C50 H501 115.00 . . . no
C50 C51 H511 111.00 . . . no
C52 C51 H511 111.00 . . . no
C54 C51 H511 111.00 . . . no
N2 C53 H531 111.00 . . . no
N2 C53 H532 111.00 . . . no
C54 C53 H531 111.00 . . . no
C54 C53 H532 111.00 . . . no
H531 C53 H532 109.00 . . . no
C47 C54 H541 110.00 . . . no
C51 C54 H541 110.00 . . . no
C53 C54 H541 110.00 . . . no
S1 C55 H551 109.00 . . . no
S1 C55 H552 110.00 . . . no
S1 C55 H553 109.00 . . . no
H551 C55 H552 109.00 . . . no
H551 C55 H553 109.00 . . . no
H552 C55 H553 109.00 . . . no
S1 C56 H561 109.00 . . . no
S1 C56 H562 110.00 . . . no
S1 C56 H563 109.00 . . . no
H561 C56 H562 109.00 . . . no
H561 C56 H563 109.00 . . . no
H562 C56 H563 109.00 . . . no
S2 C57 H571 109.00 . . . no
S2 C57 H572 109.00 . . . no
S2 C57 H573 109.00 . . . no
H571 C57 H572 109.00 . . . no
H571 C57 H573 109.00 . . . no
H572 C57 H573 110.00 . . . no
S2 C58 H581 109.00 . . . no
S2 C58 H582 109.00 . . . no
S2 C58 H583 109.00 . . . no
H581 C58 H582 109.00 . . . no
H581 C58 H583 110.00 . . . no
H582 C58 H583 110.00 . . . no
_database_code_depnum_ccdc_archive 'CCDC 932342'