# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1910136'
loop_
_audit_author_name
_audit_author_address
'Supriya Rej'
;Osaka University
Japan
;
_audit_update_record             
;
2019-04-15 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H32 N2 O3 S Si'
_chemical_formula_moiety         'C24 H32 N2 O3 S Si'
_chemical_formula_weight         456.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   14.4384
_cell_length_b                   16.0496
_cell_length_c                   20.7130
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.5730
_cell_angle_gamma                90.0000
_cell_volume                     4768.2846
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8055
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      31.12
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952.00
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_T_max  0.979

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            16863
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_theta_max         31.010
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_full        31.010
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measured_fraction_theta_full 0.806
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6120
_reflns_number_gt                4874
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0944
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         6120
_refine_ls_number_parameters     408
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0535P)²+0.5337P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0817 0.0704
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.59274(2) 0.09695(2) 0.703238(14) 0.01668(9) Uani 1 1 d . . .
Si1 Si 0.76853(2) -0.04745(2) 0.853235(16) 0.01992(10) Uani 1 1 d . . .
O1 O 0.55452(6) 0.17615(6) 0.68237(5) 0.0252(2) Uani 1 1 d . . .
O2 O 0.56169(6) 0.05954(6) 0.75985(4) 0.0213(2) Uani 1 1 d . . .
O3 O 0.99906(6) 0.13329(6) 0.71109(4) 0.0218(2) Uani 1 1 d . . .
N1 N 0.56659(7) 0.03054(7) 0.64428(5) 0.0178(2) Uani 1 1 d . . .
N2 N 0.60685(8) -0.10746(8) 0.57892(6) 0.0255(3) Uani 1 1 d . . .
C1 C 0.71519(8) 0.10602(8) 0.71180(5) 0.0155(2) Uani 1 1 d . . .
C2 C 0.77544(8) 0.04062(8) 0.73402(5) 0.0154(2) Uani 1 1 d . . .
C3 C 0.87061(8) 0.05468(8) 0.73267(6) 0.0172(2) Uani 1 1 d . . .
C4 C 0.90464(8) 0.12968(8) 0.71130(6) 0.0172(2) Uani 1 1 d . . .
C5 C 0.84451(9) 0.19415(8) 0.69091(6) 0.0198(3) Uani 1 1 d . . .
C6 C 0.74965(9) 0.18094(8) 0.69086(6) 0.0194(3) Uani 1 1 d . . .
C7 C 1.03747(10) 0.21272(10) 0.69720(9) 0.0314(3) Uani 1 1 d . . .
C8 C 0.74446(8) -0.04141(8) 0.76063(6) 0.0167(2) Uani 1 1 d . . .
C9 C 0.78624(10) -0.11721(9) 0.72857(7) 0.0220(3) Uani 1 1 d . . .
C10 C 0.69504(11) -0.13440(11) 0.88051(8) 0.0320(3) Uani 1 1 d . . .
C11 C 0.58982(11) -0.11696(15) 0.87269(8) 0.0416(4) Uani 1 1 d . . .
C12 C 0.89445(10) -0.07262(11) 0.87735(7) 0.0274(3) Uani 1 1 d . . .
C13 C 0.92096(12) -0.08248(12) 0.95069(7) 0.0343(4) Uani 1 1 d . . .
C14 C 0.73632(12) 0.05137(11) 0.89348(7) 0.0336(4) Uani 1 1 d . . .
C15 C 0.80876(17) 0.12084(12) 0.89830(10) 0.0491(5) Uani 1 1 d . . .
C16 C 0.59419(8) 0.04072(9) 0.58108(6) 0.0201(3) Uani 1 1 d . . .
C17 C 0.60128(10) 0.11650(11) 0.55163(7) 0.0284(3) Uani 1 1 d . . .
C18 C 0.62487(11) 0.12048(13) 0.48717(7) 0.0371(4) Uani 1 1 d . . .
C19 C 0.63752(10) 0.05013(13) 0.45256(7) 0.0370(4) Uani 1 1 d . . .
C20 C 0.63005(9) -0.02828(11) 0.48131(6) 0.0305(3) Uani 1 1 d . . .
C21 C 0.63950(11) -0.10406(14) 0.44845(8) 0.0421(5) Uani 1 1 d . . .
C22 C 0.63344(13) -0.17740(14) 0.48014(9) 0.0455(5) Uani 1 1 d . . .
C23 C 0.61879(11) -0.17624(12) 0.54607(8) 0.0367(4) Uani 1 1 d . . .
C24 C 0.61097(8) -0.03360(9) 0.54716(6) 0.0224(3) Uani 1 1 d . . .
H1 H 0.5622(11) -0.0190(11) 0.6556(7) 0.024(4) Uiso 1 1 d . . .
H2 H 0.5876(11) 0.1642(11) 0.5724(8) 0.026(4) Uiso 1 1 d . . .
H3 H 0.6267(13) 0.1742(12) 0.4679(9) 0.042(5) Uiso 1 1 d . . .
H4 H 0.6523(13) 0.0520(12) 0.4080(9) 0.042(5) Uiso 1 1 d . . .
H5 H 0.6526(14) -0.1013(13) 0.4057(10) 0.053(6) Uiso 1 1 d . . .
H6 H 0.6373(14) -0.2275(14) 0.4575(10) 0.054(6) Uiso 1 1 d . . .
H7 H 0.6156(13) -0.2302(13) 0.5699(9) 0.045(5) Uiso 1 1 d . . .
H8 H 0.7089(11) 0.2242(11) 0.6752(8) 0.027(4) Uiso 1 1 d . . .
H9 H 0.9127(11) 0.0138(11) 0.7465(7) 0.025(4) Uiso 1 1 d . . .
H10 H 1.0140(12) 0.2298(12) 0.6516(9) 0.042(5) Uiso 1 1 d . . .
H11 H 1.0284(13) 0.2510(13) 0.7327(9) 0.046(5) Uiso 1 1 d . . .
H12 H 1.1012(12) 0.2042(11) 0.6988(8) 0.033(4) Uiso 1 1 d . . .
H13 H 0.6766(10) -0.0442(9) 0.7526(6) 0.015(3) Uiso 1 1 d . . .
H14 H 0.8541(12) -0.1169(11) 0.7330(8) 0.034(4) Uiso 1 1 d . . .
H15 H 0.7728(11) -0.1689(11) 0.7500(7) 0.026(4) Uiso 1 1 d . . .
H16 H 0.7603(11) -0.1174(11) 0.6818(8) 0.030(4) Uiso 1 1 d . . .
H17 H 0.6801(14) 0.0755(13) 0.8695(10) 0.052(6) Uiso 1 1 d . . .
H18 H 0.7230(15) 0.0343(14) 0.9380(11) 0.062(6) Uiso 1 1 d . . .
H19 H 0.8673(18) 0.1018(16) 0.9257(13) 0.080(8) Uiso 1 1 d . . .
H20 H 0.8242(18) 0.1414(17) 0.8596(14) 0.085(8) Uiso 1 1 d . . .
H21 H 0.7876(15) 0.1723(15) 0.9194(11) 0.062(6) Uiso 1 1 d . . .
H22 H 0.9073(13) -0.1209(12) 0.8557(9) 0.038(5) Uiso 1 1 d . . .
H23 H 0.9320(14) -0.0323(13) 0.8604(9) 0.047(5) Uiso 1 1 d . . .
H24 H 0.8801(13) -0.1231(13) 0.9700(9) 0.043(5) Uiso 1 1 d . . .
H25 H 0.9887(15) -0.0967(13) 0.9617(10) 0.055(6) Uiso 1 1 d . . .
H26 H 0.9119(12) -0.0319(12) 0.9755(9) 0.040(5) Uiso 1 1 d . . .
H27 H 0.7158(12) -0.1446(12) 0.9254(9) 0.041(5) Uiso 1 1 d . . .
H28 H 0.7070(14) -0.1843(14) 0.8556(10) 0.055(6) Uiso 1 1 d . . .
H29 H 0.5558(15) -0.1655(15) 0.8849(10) 0.059(6) Uiso 1 1 d . . .
H30 H 0.5749(16) -0.0657(16) 0.8996(12) 0.070(7) Uiso 1 1 d . . .
H31 H 0.5668(13) -0.1005(12) 0.8276(9) 0.042(5) Uiso 1 1 d . . .
H32 H 0.8651(11) 0.2468(11) 0.6773(7) 0.026(4) Uiso 1 1 d . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S1 O1 1.4326(10) . ?
S1 O2 1.4341(9) . ?
S1 N1 1.6323(11) . ?
S1 C1 1.7625(12) . ?
Si1 C12 1.8736(15) . ?
Si1 C14 1.8748(16) . ?
Si1 C10 1.8789(16) . ?
Si1 C8 1.9122(12) . ?
O3 C4 1.3650(14) . ?
O3 C7 1.4325(18) . ?
N1 C16 1.4207(16) . ?
N1 H1 0.833(17) . ?
N2 C23 1.3184(19) . ?
N2 C24 1.3604(19) . ?
C1 C6 1.3896(18) . ?
C1 C2 1.4067(17) . ?
C2 C3 1.3959(17) . ?
C2 C8 1.5144(17) . ?
C3 C4 1.3914(18) . ?
C3 H9 0.918(17) . ?
C4 C5 1.3852(18) . ?
C5 C6 1.3858(18) . ?
C5 H32 0.949(17) . ?
C6 H8 0.943(17) . ?
C7 H10 1.004(19) . ?
C7 H11 0.98(2) . ?
C7 H12 0.927(17) . ?
C8 C9 1.5416(18) . ?
C8 H13 0.976(14) . ?
C9 H14 0.974(17) . ?
C9 H15 0.970(17) . ?
C9 H16 0.998(17) . ?
C10 C11 1.535(2) . ?
C10 H27 0.957(19) . ?
C10 H28 0.98(2) . ?
C11 H29 0.97(2) . ?
C11 H30 1.03(3) . ?
C11 H31 0.992(19) . ?
C12 C13 1.532(2) . ?
C12 H22 0.925(19) . ?
C12 H23 0.94(2) . ?
C13 H24 0.99(2) . ?
C13 H25 1.00(2) . ?
C13 H26 0.98(2) . ?
C14 C15 1.524(3) . ?
C14 H17 0.98(2) . ?
C14 H18 1.00(2) . ?
C15 H19 1.01(3) . ?
C15 H20 0.92(3) . ?
C15 H21 1.00(2) . ?
C16 C17 1.370(2) . ?
C16 C24 1.4192(19) . ?
C17 C18 1.417(2) . ?
C17 H2 0.911(17) . ?
C18 C19 1.361(3) . ?
C18 H3 0.95(2) . ?
C19 C20 1.402(2) . ?
C19 H4 0.971(18) . ?
C20 C21 1.408(2) . ?
C20 C24 1.4246(18) . ?
C21 C22 1.355(3) . ?
C21 H5 0.93(2) . ?
C22 C23 1.406(2) . ?
C22 H6 0.94(2) . ?
C23 H7 1.00(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
O1 S1 O2 118.19(6) . . ?
O1 S1 N1 107.79(6) . . ?
O2 S1 N1 105.73(6) . . ?
O1 S1 C1 107.72(6) . . ?
O2 S1 C1 110.87(5) . . ?
N1 S1 C1 105.82(6) . . ?
C12 Si1 C14 110.27(8) . . ?
C12 Si1 C10 108.90(7) . . ?
C14 Si1 C10 108.50(8) . . ?
C12 Si1 C8 109.73(6) . . ?
C14 Si1 C8 112.17(6) . . ?
C10 Si1 C8 107.17(7) . . ?
C4 O3 C7 116.63(10) . . ?
C16 N1 S1 123.30(9) . . ?
C16 N1 H1 114.0(11) . . ?
S1 N1 H1 115.6(11) . . ?
C23 N2 C24 117.68(13) . . ?
C6 C1 C2 121.18(11) . . ?
C6 C1 S1 115.52(9) . . ?
C2 C1 S1 123.16(9) . . ?
C3 C2 C1 116.49(11) . . ?
C3 C2 C8 118.70(11) . . ?
C1 C2 C8 124.78(11) . . ?
C4 C3 C2 122.04(12) . . ?
C4 C3 H9 118.2(10) . . ?
C2 C3 H9 119.7(10) . . ?
O3 C4 C5 123.96(11) . . ?
O3 C4 C3 115.28(11) . . ?
C5 C4 C3 120.75(11) . . ?
C4 C5 C6 118.09(12) . . ?
C4 C5 H32 123.3(9) . . ?
C6 C5 H32 118.6(9) . . ?
C5 C6 C1 121.41(12) . . ?
C5 C6 H8 117.7(10) . . ?
C1 C6 H8 120.9(10) . . ?
O3 C7 H10 109.5(11) . . ?
O3 C7 H11 108.7(11) . . ?
H10 C7 H11 118.4(16) . . ?
O3 C7 H12 105.5(11) . . ?
H10 C7 H12 107.5(14) . . ?
H11 C7 H12 106.5(15) . . ?
C2 C8 C9 112.51(10) . . ?
C2 C8 Si1 112.45(8) . . ?
C9 C8 Si1 110.91(9) . . ?
C2 C8 H13 108.1(8) . . ?
C9 C8 H13 108.9(8) . . ?
Si1 C8 H13 103.5(8) . . ?
C8 C9 H14 113.2(10) . . ?
C8 C9 H15 111.7(9) . . ?
H14 C9 H15 102.3(14) . . ?
C8 C9 H16 107.4(10) . . ?
H14 C9 H16 110.7(13) . . ?
H15 C9 H16 111.6(14) . . ?
C11 C10 Si1 114.77(12) . . ?
C11 C10 H27 109.3(11) . . ?
Si1 C10 H27 107.1(11) . . ?
C11 C10 H28 109.0(12) . . ?
Si1 C10 H28 108.0(12) . . ?
H27 C10 H28 108.5(16) . . ?
C10 C11 H29 110.6(13) . . ?
C10 C11 H30 110.7(13) . . ?
H29 C11 H30 110.8(18) . . ?
C10 C11 H31 111.7(11) . . ?
H29 C11 H31 109.5(16) . . ?
H30 C11 H31 103.3(17) . . ?
C13 C12 Si1 114.29(11) . . ?
C13 C12 H22 110.7(11) . . ?
Si1 C12 H22 107.1(11) . . ?
C13 C12 H23 110.6(11) . . ?
Si1 C12 H23 109.6(12) . . ?
H22 C12 H23 103.9(16) . . ?
C12 C13 H24 112.0(11) . . ?
C12 C13 H25 112.0(12) . . ?
H24 C13 H25 111.6(16) . . ?
C12 C13 H26 113.7(11) . . ?
H24 C13 H26 102.3(15) . . ?
H25 C13 H26 104.8(15) . . ?
C15 C14 Si1 116.40(13) . . ?
C15 C14 H17 105.4(12) . . ?
Si1 C14 H17 109.9(12) . . ?
C15 C14 H18 110.1(13) . . ?
Si1 C14 H18 105.2(13) . . ?
H17 C14 H18 109.8(17) . . ?
C14 C15 H19 109.9(15) . . ?
C14 C15 H20 116.1(17) . . ?
H19 C15 H20 109(2) . . ?
C14 C15 H21 113.1(13) . . ?
H19 C15 H21 106.4(19) . . ?
H20 C15 H21 102(2) . . ?
C17 C16 C24 120.01(13) . . ?
C17 C16 N1 123.75(13) . . ?
C24 C16 N1 116.18(12) . . ?
C16 C17 C18 119.87(16) . . ?
C16 C17 H2 120.3(10) . . ?
C18 C17 H2 119.7(10) . . ?
C19 C18 C17 121.35(16) . . ?
C19 C18 H3 121.2(12) . . ?
C17 C18 H3 117.2(12) . . ?
C18 C19 C20 119.97(14) . . ?
C18 C19 H4 122.2(11) . . ?
C20 C19 H4 117.8(11) . . ?
C19 C20 C21 123.62(14) . . ?
C19 C20 C24 119.55(14) . . ?
C21 C20 C24 116.83(16) . . ?
C22 C21 C20 120.05(15) . . ?
C22 C21 H5 122.4(13) . . ?
C20 C21 H5 117.5(13) . . ?
C21 C22 C23 118.96(16) . . ?
C21 C22 H6 119.5(13) . . ?
C23 C22 H6 121.5(13) . . ?
N2 C23 C22 123.76(18) . . ?
N2 C23 H7 117.0(11) . . ?
C22 C23 H7 119.2(11) . . ?
N2 C24 C16 118.27(11) . . ?
N2 C24 C20 122.62(13) . . ?
C16 C24 C20 119.10(13) . . ?

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
O1 S1 N1 C16 59.10(11) . . . . ?
O2 S1 N1 C16 -173.61(10) . . . . ?
C1 S1 N1 C16 -55.94(11) . . . . ?
O1 S1 C1 C6 -6.65(11) . . . . ?
O2 S1 C1 C6 -137.39(9) . . . . ?
N1 S1 C1 C6 108.43(10) . . . . ?
O1 S1 C1 C2 177.56(10) . . . . ?
O2 S1 C1 C2 46.82(11) . . . . ?
N1 S1 C1 C2 -67.36(11) . . . . ?
C6 C1 C2 C3 -1.15(17) . . . . ?
S1 C1 C2 C3 174.41(9) . . . . ?
C6 C1 C2 C8 176.98(11) . . . . ?
S1 C1 C2 C8 -7.46(17) . . . . ?
C1 C2 C3 C4 0.79(18) . . . . ?
C8 C2 C3 C4 -177.46(11) . . . . ?
C7 O3 C4 C5 8.75(18) . . . . ?
C7 O3 C4 C3 -172.43(12) . . . . ?
C2 C3 C4 O3 -178.24(10) . . . . ?
C2 C3 C4 C5 0.61(19) . . . . ?
O3 C4 C5 C6 177.11(11) . . . . ?
C3 C4 C5 C6 -1.64(18) . . . . ?
C4 C5 C6 C1 1.28(19) . . . . ?
C2 C1 C6 C5 0.12(19) . . . . ?
S1 C1 C6 C5 -175.75(10) . . . . ?
C3 C2 C8 C9 -51.95(15) . . . . ?
C1 C2 C8 C9 129.96(12) . . . . ?
C3 C2 C8 Si1 74.15(12) . . . . ?
C1 C2 C8 Si1 -103.94(12) . . . . ?
C12 Si1 C8 C2 -79.23(10) . . . . ?
C14 Si1 C8 C2 43.69(11) . . . . ?
C10 Si1 C8 C2 162.66(9) . . . . ?
C12 Si1 C8 C9 47.73(11) . . . . ?
C14 Si1 C8 C9 170.65(10) . . . . ?
C10 Si1 C8 C9 -70.37(11) . . . . ?
C12 Si1 C10 C11 171.79(12) . . . . ?
C14 Si1 C10 C11 51.75(15) . . . . ?
C8 Si1 C10 C11 -69.57(14) . . . . ?
C14 Si1 C12 C13 58.28(14) . . . . ?
C10 Si1 C12 C13 -60.65(14) . . . . ?
C8 Si1 C12 C13 -177.68(12) . . . . ?
C12 Si1 C14 C15 39.17(15) . . . . ?
C10 Si1 C14 C15 158.36(13) . . . . ?
C8 Si1 C14 C15 -83.45(14) . . . . ?
S1 N1 C16 C17 -34.27(17) . . . . ?
S1 N1 C16 C24 148.42(10) . . . . ?
C24 C16 C17 C18 0.3(2) . . . . ?
N1 C16 C17 C18 -176.86(12) . . . . ?
C16 C17 C18 C19 2.4(2) . . . . ?
C17 C18 C19 C20 -2.0(2) . . . . ?
C18 C19 C20 C21 178.16(14) . . . . ?
C18 C19 C20 C24 -1.2(2) . . . . ?
C19 C20 C21 C22 178.48(15) . . . . ?
C24 C20 C21 C22 -2.1(2) . . . . ?
C20 C21 C22 C23 -0.8(2) . . . . ?
C24 N2 C23 C22 -1.4(2) . . . . ?
C21 C22 C23 N2 2.7(3) . . . . ?
C23 N2 C24 C16 177.28(12) . . . . ?
C23 N2 C24 C20 -1.81(19) . . . . ?
C17 C16 C24 N2 177.45(12) . . . . ?
N1 C16 C24 N2 -5.13(16) . . . . ?
C17 C16 C24 C20 -3.43(18) . . . . ?
N1 C16 C24 C20 173.99(11) . . . . ?
C19 C20 C24 N2 -177.05(12) . . . . ?
C21 C20 C24 N2 3.54(19) . . . . ?
C19 C20 C24 C16 3.87(18) . . . . ?
C21 C20 C24 C16 -175.53(12) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 S1 . . . 1.6322(11) 0.833(17) 2.129(17) 43.8(8) no
N1 H1 N2 . . . 2.6939(17) 0.833(17) 2.278(17) 111.2(13) no
####################################################################### 
# 
# 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_xcalibur_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1918726'
loop_
_audit_author_name
_audit_author_address
'Supriya Rej'
;Osaka University
Japan
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H36 N4 O12 Rh2 S2'
_chemical_formula_moiety         'C38 H36 N4 O12 Rh2 S2'
_chemical_formula_weight         1010.65
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   17.4067(10)
_cell_length_b                   10.6112(10)
_cell_length_c                   22.164(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.333(7)
_cell_angle_gamma                90.0000
_cell_volume                     4050.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7566
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.25
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            darkgreen
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040.00
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_T_max  0.906

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            18791
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_theta_max         30.840
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_full        30.840
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measured_fraction_theta_full 0.814
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5185
_reflns_number_gt                3786
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.2618
_refine_ls_wR_factor_gt          0.2399
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5185
_refine_ls_number_parameters     247
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1454P)²+49.2335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.006
_refine_diff_density_max         3.94
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.24829(3) 0.37695(6) 0.05659(2) 0.0338(2) Uani 1 1 d . . .
S1 S 0.42863(10) 0.2907(3) 0.10984(9) 0.0542(6) Uani 1 1 d . . .
O1 O 0.4377(4) 0.4270(8) 0.1076(3) 0.069(2) Uani 1 1 d . . .
O2 O 0.4813(3) 0.2149(10) 0.0803(3) 0.082(3) Uani 1 1 d . . .
O3 O 0.3098(3) 0.5429(6) 0.0545(2) 0.0468(13) Uani 1 1 d . . .
O4 O 0.3481(3) 0.4901(6) -0.0338(2) 0.0462(13) Uani 1 1 d . . .
O5 O 0.2361(4) 0.4217(7) 0.1573(3) 0.0579(16) Uani 1 1 d . . .
O6 O 0.1471(8) 0.5828(14) 0.1411(7) 0.140(4) Uiso 1 1 d . . .
H6A H 0.1327 0.6427 0.1616 0.168 Uiso 1 1 calc R . .
N1 N 0.3393(3) 0.2561(7) 0.0845(3) 0.0418(14) Uani 1 1 d . . .
N2 N 0.1886(3) 0.2201(6) 0.0604(2) 0.0346(12) Uani 1 1 d . . .
C1 C 0.4444(5) 0.2468(11) 0.1876(4) 0.056(2) Uani 1 1 d . . .
C2 C 0.5048(8) 0.1715(17) 0.2113(5) 0.103(5) Uani 1 1 d . . .
H2 H 0.5406 0.1431 0.1858 0.124 Uiso 1 1 calc R . .
C3 C 0.5143(10) 0.1361(17) 0.2719(6) 0.113(6) Uani 1 1 d . . .
H3 H 0.5556 0.0811 0.2874 0.136 Uiso 1 1 calc R . .
C4 C 0.4648(8) 0.1798(17) 0.3094(5) 0.094(4) Uani 1 1 d . . .
H4 H 0.4733 0.1588 0.3515 0.113 Uiso 1 1 calc R . .
C5 C 0.4037(7) 0.2530(16) 0.2871(4) 0.089(4) Uani 1 1 d . . .
H5 H 0.3682 0.2810 0.3130 0.107 Uiso 1 1 calc R . .
C6 C 0.3931(6) 0.2869(13) 0.2261(4) 0.072(3) Uani 1 1 d . . .
H6 H 0.3502 0.3383 0.2104 0.086 Uiso 1 1 calc R . .
C7 C 0.3143(5) 0.1286(8) 0.0877(3) 0.0442(18) Uani 1 1 d . . .
C8 C 0.3593(6) 0.0235(10) 0.1037(4) 0.059(2) Uani 1 1 d . . .
H8 H 0.4142 0.0310 0.1117 0.071 Uiso 1 1 calc R . .
C9 C 0.3242(10) -0.0940(12) 0.1083(5) 0.082(4) Uani 1 1 d . . .
H9 H 0.3566 -0.1650 0.1190 0.099 Uiso 1 1 calc R . .
C10 C 0.2449(11) -0.1120(11) 0.0981(5) 0.084(4) Uani 1 1 d . . .
H10 H 0.2231 -0.1930 0.1024 0.101 Uiso 1 1 calc R . .
C11 C 0.1965(7) -0.0057(9) 0.0810(4) 0.061(3) Uani 1 1 d . . .
C12 C 0.2322(5) 0.1143(8) 0.0763(3) 0.0424(17) Uani 1 1 d . . .
C13 C 0.1113(4) 0.2110(9) 0.0506(3) 0.0450(18) Uani 1 1 d . . .
H13 H 0.0815 0.2848 0.0402 0.054 Uiso 1 1 calc R . .
C14 C 0.0729(5) 0.0964(9) 0.0551(4) 0.050(2) Uani 1 1 d . . .
H14 H 0.0177 0.0936 0.0478 0.060 Uiso 1 1 calc R . .
C15 C 0.1134(7) -0.0098(11) 0.0695(4) 0.068(3) Uani 1 1 d . . .
H15 H 0.0870 -0.0875 0.0722 0.082 Uiso 1 1 calc R . .
C16 C 0.3522(5) 0.5595(9) 0.0128(4) 0.0470(18) Uani 1 1 d . . .
C17 C 0.4096(6) 0.6624(11) 0.0191(4) 0.064(3) Uani 1 1 d . . .
H17A H 0.4425 0.6552 -0.0130 0.077 Uiso 1 1 calc R . .
H17B H 0.4419 0.6568 0.0591 0.077 Uiso 1 1 calc R . .
H17C H 0.3826 0.7436 0.0155 0.077 Uiso 1 1 calc R . .
C18 C 0.2073(9) 0.5126(15) 0.1782(7) 0.094(4) Uiso 1 1 d . . .
C19 C 0.2084(10) 0.5439(16) 0.2438(7) 0.108(5) Uiso 1 1 d . . .
H19A H 0.2622 0.5457 0.2644 0.129 Uiso 1 1 calc R . .
H19B H 0.1792 0.4800 0.2629 0.129 Uiso 1 1 calc R . .
H19C H 0.1846 0.6267 0.2474 0.129 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.970(6) . ?
Rh1 N1 2.062(6) . ?
Rh1 O3 2.065(6) . ?
Rh1 O4 2.066(6) 2 ?
Rh1 O5 2.322(6) . ?
Rh1 Rh1 2.5180(10) 2 ?
S1 O2 1.446(8) . ?
S1 O1 1.457(9) . ?
S1 N1 1.617(6) . ?
S1 C1 1.769(8) . ?
O3 C16 1.276(9) . ?
O4 C16 1.263(10) . ?
O4 Rh1 2.066(6) 2 ?
O5 C18 1.209(16) . ?
O6 C18 1.443(19) . ?
O6 H6A 0.8400 . ?
N1 C7 1.426(11) . ?
N2 C13 1.335(9) . ?
N2 C12 1.372(10) . ?
C1 C2 1.362(14) . ?
C1 C6 1.388(13) . ?
C2 C3 1.381(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.352(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.380(12) . ?
C7 C12 1.421(12) . ?
C8 C9 1.399(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.426(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.427(13) . ?
C11 C15 1.433(16) . ?
C13 C14 1.399(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.343(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.472(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.49(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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 81.3(2) . . ?
N2 Rh1 O3 178.6(2) . . ?
N1 Rh1 O3 99.2(2) . . ?
N2 Rh1 O4 95.0(2) . 2 ?
N1 Rh1 O4 175.1(2) . 2 ?
O3 Rh1 O4 84.5(2) . 2 ?
N2 Rh1 O5 90.5(2) . . ?
N1 Rh1 O5 90.7(2) . . ?
O3 Rh1 O5 88.1(2) . . ?
O4 Rh1 O5 86.1(2) 2 . ?
N2 Rh1 Rh1 97.56(15) . 2 ?
N1 Rh1 Rh1 99.87(16) . 2 ?
O3 Rh1 Rh1 83.69(14) . 2 ?
O4 Rh1 Rh1 83.80(15) 2 2 ?
O5 Rh1 Rh1 167.6(2) . 2 ?
O2 S1 O1 117.3(5) . . ?
O2 S1 N1 110.9(4) . . ?
O1 S1 N1 108.4(4) . . ?
O2 S1 C1 106.0(4) . . ?
O1 S1 C1 107.0(5) . . ?
N1 S1 C1 106.5(4) . . ?
C16 O3 Rh1 119.4(5) . . ?
C16 O4 Rh1 119.2(5) . 2 ?
C18 O5 Rh1 129.2(9) . . ?
C18 O6 H6A 109.5 . . ?
C7 N1 S1 118.9(5) . . ?
C7 N1 Rh1 112.2(5) . . ?
S1 N1 Rh1 128.4(4) . . ?
C13 N2 C12 119.3(7) . . ?
C13 N2 Rh1 125.4(6) . . ?
C12 N2 Rh1 115.3(5) . . ?
C2 C1 C6 118.2(9) . . ?
C2 C1 S1 122.1(8) . . ?
C6 C1 S1 119.7(7) . . ?
C1 C2 C3 120.8(12) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.2(13) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.4(11) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.5(10) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 120.9(10) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 C12 118.5(9) . . ?
C8 C7 N1 127.8(8) . . ?
C12 C7 N1 113.5(7) . . ?
C7 C8 C9 120.1(11) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 123.3(11) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 C10 C11 118.2(11) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C10 C11 C12 118.6(11) . . ?
C10 C11 C15 124.4(11) . . ?
C12 C11 C15 117.0(10) . . ?
N2 C12 C7 117.5(7) . . ?
N2 C12 C11 121.2(8) . . ?
C7 C12 C11 121.3(8) . . ?
N2 C13 C14 122.2(9) . . ?
N2 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 120.4(9) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C11 120.0(9) . . ?
C14 C15 H15 120.0 . . ?
C11 C15 H15 120.0 . . ?
O4 C16 O3 122.8(8) . . ?
O4 C16 C17 117.9(7) . . ?
O3 C16 C17 119.4(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 O6 120.1(14) . . ?
O5 C18 C19 127.2(14) . . ?
O6 C18 C19 110.3(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
N2 Rh1 O3 C16 179(100) . . . . ?
N1 Rh1 O3 C16 71.3(6) . . . . ?
O4 Rh1 O3 C16 -112.0(6) 2 . . . ?
O5 Rh1 O3 C16 161.7(6) . . . . ?
Rh1 Rh1 O3 C16 -27.7(6) 2 . . . ?
N2 Rh1 O5 C18 -121.2(11) . . . . ?
N1 Rh1 O5 C18 157.6(11) . . . . ?
O3 Rh1 O5 C18 58.4(11) . . . . ?
O4 Rh1 O5 C18 -26.2(11) 2 . . . ?
Rh1 Rh1 O5 C18 9.6(15) 2 . . . ?
O2 S1 N1 C7 55.8(6) . . . . ?
O1 S1 N1 C7 -174.0(5) . . . . ?
C1 S1 N1 C7 -59.2(7) . . . . ?
O2 S1 N1 Rh1 -132.8(5) . . . . ?
O1 S1 N1 Rh1 -2.6(6) . . . . ?
C1 S1 N1 Rh1 112.2(5) . . . . ?
N2 Rh1 N1 C7 4.0(4) . . . . ?
O3 Rh1 N1 C7 -177.4(5) . . . . ?
O4 Rh1 N1 C7 45(3) 2 . . . ?
O5 Rh1 N1 C7 94.4(5) . . . . ?
Rh1 Rh1 N1 C7 -92.2(4) 2 . . . ?
N2 Rh1 N1 S1 -167.9(4) . . . . ?
O3 Rh1 N1 S1 10.7(4) . . . . ?
O4 Rh1 N1 S1 -127(3) 2 . . . ?
O5 Rh1 N1 S1 -77.5(4) . . . . ?
Rh1 Rh1 N1 S1 95.8(4) 2 . . . ?
N1 Rh1 N2 C13 176.1(6) . . . . ?
O3 Rh1 N2 C13 68(10) . . . . ?
O4 Rh1 N2 C13 -0.7(6) 2 . . . ?
O5 Rh1 N2 C13 85.5(6) . . . . ?
Rh1 Rh1 N2 C13 -85.0(5) 2 . . . ?
N1 Rh1 N2 C12 -2.0(5) . . . . ?
O3 Rh1 N2 C12 -110(10) . . . . ?
O4 Rh1 N2 C12 -178.8(5) 2 . . . ?
O5 Rh1 N2 C12 -92.6(5) . . . . ?
Rh1 Rh1 N2 C12 96.9(4) 2 . . . ?
O2 S1 C1 C2 9.6(13) . . . . ?
O1 S1 C1 C2 -116.3(12) . . . . ?
N1 S1 C1 C2 127.9(12) . . . . ?
O2 S1 C1 C6 -168.7(9) . . . . ?
O1 S1 C1 C6 65.4(10) . . . . ?
N1 S1 C1 C6 -50.5(11) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
S1 C1 C2 C3 -178.2(14) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
S1 C1 C6 C5 179.4(11) . . . . ?
S1 N1 C7 C8 -8.2(10) . . . . ?
Rh1 N1 C7 C8 179.0(6) . . . . ?
S1 N1 C7 C12 167.6(5) . . . . ?
Rh1 N1 C7 C12 -5.2(7) . . . . ?
C12 C7 C8 C9 0.1(12) . . . . ?
N1 C7 C8 C9 175.7(8) . . . . ?
C7 C8 C9 C10 -0.7(15) . . . . ?
C8 C9 C10 C11 1.2(16) . . . . ?
C9 C10 C11 C12 -1.2(14) . . . . ?
C9 C10 C11 C15 -179.3(9) . . . . ?
C13 N2 C12 C7 -178.6(6) . . . . ?
Rh1 N2 C12 C7 -0.4(8) . . . . ?
C13 N2 C12 C11 1.6(10) . . . . ?
Rh1 N2 C12 C11 179.8(5) . . . . ?
C8 C7 C12 N2 180.0(6) . . . . ?
N1 C7 C12 N2 3.8(9) . . . . ?
C8 C7 C12 C11 -0.2(11) . . . . ?
N1 C7 C12 C11 -176.4(6) . . . . ?
C10 C11 C12 N2 -179.5(7) . . . . ?
C15 C11 C12 N2 -1.2(11) . . . . ?
C10 C11 C12 C7 0.7(12) . . . . ?
C15 C11 C12 C7 179.0(7) . . . . ?
C12 N2 C13 C14 -0.9(10) . . . . ?
Rh1 N2 C13 C14 -179.0(5) . . . . ?
N2 C13 C14 C15 -0.1(12) . . . . ?
C13 C14 C15 C11 0.5(13) . . . . ?
C10 C11 C15 C14 178.3(9) . . . . ?
C12 C11 C15 C14 0.2(12) . . . . ?
Rh1 O4 C16 O3 16.9(11) 2 . . . ?
Rh1 O4 C16 C17 -164.0(7) 2 . . . ?
Rh1 O3 C16 O4 13.3(11) . . . . ?
Rh1 O3 C16 C17 -165.8(7) . . . . ?
Rh1 O5 C18 O6 26.8(19) . . . . ?
Rh1 O5 C18 C19 -172.8(11) . . . . ?
