# 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 
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data_mo_jpb309_0m
_database_code_depnum_ccdc_archive 'CCDC 1852225'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H88 N4 O18 Rh2, 3(C4 H8 O)'
_chemical_formula_sum            'C80 H112 N4 O21 Rh2'
_chemical_formula_weight         1671.55

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'

_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                   10.9672(9)
_cell_length_b                   12.0070(9)
_cell_length_c                   15.6024(13)
_cell_angle_alpha                78.603(3)
_cell_angle_beta                 84.035(3)
_cell_angle_gamma                72.960(2)
_cell_volume                     1923.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9464
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.89

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             878
_exptl_transmission_factor_min   0.922
_exptl_transmission_factor_max   0.983
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.506
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_process_details   'SADABS-2014/5, Bruker, Madison, 2014'
_exptl_absorpt_special_details   
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microfocus source'
_diffrn_measurement_device_type  
'BRUKER D8 Venture, Bruker Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116621
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         27.928
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9184
_reflns_number_gt                8286
_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       'APEX3 v2015.5-2'
_computing_cell_refinement       'APEX3 v2015.5-2'
_computing_data_reduction        'APEX3 v2015.5-2'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 4.3'
_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)+(0.0120P)²+1.8829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00177(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9184
_refine_ls_number_parameters     543
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0514
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.55585(2) 0.41640(2) 0.46721(2) 0.00729(4) Uani 1 1 d . . . . .
O8 O 0.22943(10) 0.41481(9) 0.21476(7) 0.0157(2) Uani 1 1 d . . . . .
O5 O 0.44746(9) 0.49349(9) 0.36134(6) 0.0116(2) Uani 1 1 d . . . . .
O9 O 0.66596(10) 0.26281(10) 0.39510(7) 0.0150(2) Uani 1 1 d . . . . .
O1 O 0.68768(9) 0.50383(9) 0.41474(6) 0.0108(2) Uani 1 1 d . . . . .
O4 O 0.92761(10) 0.54378(10) 0.21057(7) 0.0160(2) Uani 1 1 d . . . . .
O6 O 0.34330(9) 0.65330(9) 0.42242(6) 0.0115(2) Uani 1 1 d . . . . .
O2 O 0.57921(9) 0.66385(9) 0.47444(7) 0.0121(2) Uani 1 1 d . . . . .
O7 O 0.15387(10) 0.50935(9) 0.33068(7) 0.0135(2) Uani 1 1 d . . . . .
O3 O 0.72214(10) 0.65483(10) 0.22881(7) 0.0175(2) Uani 1 1 d . . . . .
N2 N 0.29096(12) 0.57198(11) 0.22483(8) 0.0111(2) Uani 1 1 d . . . . .
N1 N 0.86669(12) 0.61051(11) 0.33492(8) 0.0103(2) Uani 1 1 d . . . . .
C6 C 0.96232(14) 0.70040(13) 0.47619(10) 0.0129(3) Uani 1 1 d . . . . .
H6A H 1.029348 0.667407 0.433150 0.016 Uiso 1 1 calc R U . . .
H6B H 1.001914 0.685512 0.533077 0.016 Uiso 1 1 calc R U . . .
C22 C 0.18997(14) 0.75857(13) 0.28004(9) 0.0125(3) Uani 1 1 d . . . . .
H22A H 0.121635 0.723793 0.309172 0.015 Uiso 1 1 calc R U . . .
H22B H 0.204534 0.810505 0.317597 0.015 Uiso 1 1 calc R U . . .
C3 C 0.72951(14) 0.79990(13) 0.37486(10) 0.0127(3) Uani 1 1 d . . . . .
H3A H 0.685782 0.817245 0.319350 0.015 Uiso 1 1 calc R U . . .
H3B H 0.665996 0.832245 0.420022 0.015 Uiso 1 1 calc R U . . .
C1 C 0.67247(13) 0.60643(13) 0.43084(9) 0.0101(3) Uani 1 1 d . . . . .
C7 C 0.85691(13) 0.63820(13) 0.48597(9) 0.0105(3) Uani 1 1 d . . . . .
H7A H 0.796998 0.662984 0.535158 0.013 Uiso 1 1 calc R U . . .
H7B H 0.895734 0.551704 0.500921 0.013 Uiso 1 1 calc R U . . .
C16 C 0.37013(13) 0.59586(13) 0.36003(9) 0.0100(3) Uani 1 1 d . . . . .
C26 C 0.36458(15) 0.22100(15) 0.33994(10) 0.0173(3) Uani 1 1 d . . . . .
H26 H 0.383885 0.294343 0.334186 0.021 Uiso 1 1 calc R U . . .
C2 C 0.78136(13) 0.66504(12) 0.40286(9) 0.0095(3) Uani 1 1 d . . . . .
C24 C 0.16729(15) 0.32435(14) 0.25263(11) 0.0170(3) Uani 1 1 d . . . . .
H24A H 0.129863 0.302271 0.205609 0.020 Uiso 1 1 calc R U . . .
H24B H 0.096819 0.356445 0.293872 0.020 Uiso 1 1 calc R U . . .
C18 C 0.41724(14) 0.71005(14) 0.21806(10) 0.0150(3) Uani 1 1 d . . . . .
H18A H 0.441941 0.760790 0.252057 0.018 Uiso 1 1 calc R U . . .
H18B H 0.493767 0.644303 0.208791 0.018 Uiso 1 1 calc R U . . .
C28 C 0.41403(16) 0.01202(15) 0.39720(11) 0.0219(4) Uani 1 1 d . . . . .
H28 H 0.466320 -0.056957 0.430827 0.026 Uiso 1 1 calc R U . . .
C19 C 0.37204(16) 0.78286(15) 0.12918(10) 0.0191(3) Uani 1 1 d . . . . .
H19A H 0.439942 0.817237 0.098692 0.023 Uiso 1 1 calc R U . . .
H19B H 0.355687 0.730538 0.092667 0.023 Uiso 1 1 calc R U . . .
C5 C 0.90900(15) 0.83407(14) 0.44576(10) 0.0165(3) Uani 1 1 d . . . . .
H5A H 0.850943 0.868876 0.492512 0.020 Uiso 1 1 calc R U . . .
H5B H 0.980106 0.871067 0.434735 0.020 Uiso 1 1 calc R U . . .
C25 C 0.25864(14) 0.21560(14) 0.30042(10) 0.0142(3) Uani 1 1 d . . . . .
C8 C 0.82779(14) 0.60836(13) 0.25640(9) 0.0114(3) Uani 1 1 d . . . . .
C4 C 0.83647(14) 0.86049(13) 0.36234(10) 0.0153(3) Uani 1 1 d . . . . .
H4A H 0.896539 0.832662 0.314076 0.018 Uiso 1 1 calc R U . . .
H4B H 0.799535 0.947055 0.345771 0.018 Uiso 1 1 calc R U . . .
C11 C 1.04858(16) 0.65013(16) 0.04392(11) 0.0220(3) Uani 1 1 d . . . . .
H11 H 1.115064 0.599069 0.079449 0.026 Uiso 1 1 calc R U . . .
C10 C 0.92728(15) 0.63332(14) 0.05579(10) 0.0157(3) Uani 1 1 d . . . . .
C32 C 0.88589(16) 0.17411(16) 0.36116(12) 0.0238(4) Uani 1 1 d . . . . .
H32A H 0.968466 0.169955 0.383774 0.029 Uiso 0.85 1 calc R U P A 1
H32B H 0.896270 0.103918 0.333869 0.029 Uiso 0.85 1 calc R U P A 1
H32C H 0.935264 0.090746 0.360582 0.029 Uiso 0.15 1 calc R U P B 2
H32D H 0.944940 0.219859 0.368176 0.029 Uiso 0.15 1 calc R U P B 2
C30 C 0.23285(15) 0.10668(14) 0.30863(10) 0.0167(3) Uani 1 1 d . . . . .
H30 H 0.162260 0.101630 0.280606 0.020 Uiso 1 1 calc R U . . .
C29 C 0.30954(16) 0.00568(15) 0.35743(11) 0.0207(3) Uani 1 1 d . . . . .
H29 H 0.290392 -0.067789 0.363566 0.025 Uiso 1 1 calc R U . . .
C34 C 0.69533(19) 0.30241(18) 0.30312(11) 0.0297(4) Uani 1 1 d D . . . .
H34A H 0.648557 0.386524 0.284240 0.036 Uiso 0.85 1 calc R U P C 1
H34B H 0.672813 0.254059 0.265995 0.036 Uiso 0.85 1 calc R U P C 1
H34 H 0.643339 0.369174 0.267216 0.036 Uiso 0.15 1 calc R U P D 2
C33A C 0.8384(2) 0.2857(2) 0.29792(15) 0.0302(5) Uani 0.85 1 d . . P E 1
H33A H 0.875251 0.277535 0.238057 0.036 Uiso 0.85 1 calc R U P E 1
H33B H 0.858777 0.352786 0.315581 0.036 Uiso 0.85 1 calc R U P E 1
C12 C 1.07338(18) 0.74100(17) -0.01945(11) 0.0261(4) Uani 1 1 d . . . . .
H12 H 1.156268 0.752300 -0.026659 0.031 Uiso 1 1 calc R U . . .
C13 C 0.97730(19) 0.81496(16) -0.07203(11) 0.0273(4) Uani 1 1 d . . . . .
H13 H 0.994161 0.876832 -0.115570 0.033 Uiso 1 1 calc R U . . .
C23 C 0.21925(13) 0.49981(13) 0.26322(9) 0.0113(3) Uani 1 1 d . . . . .
C9 C 0.90157(17) 0.53390(15) 0.12398(10) 0.0186(3) Uani 1 1 d . . . . .
C21 C 0.14586(15) 0.83294(14) 0.19139(10) 0.0174(3) Uani 1 1 d . . . . .
H21A H 0.120212 0.783536 0.156718 0.021 Uiso 1 1 calc R U . . .
H21B H 0.070203 0.899401 0.200857 0.021 Uiso 1 1 calc R U . . .
C15 C 0.83174(17) 0.70834(15) 0.00311(11) 0.0228(4) Uani 1 1 d . . . . .
H15 H 0.748361 0.698147 0.010801 0.027 Uiso 1 1 calc R U . . .
C31 C 0.78138(15) 0.18274(15) 0.43324(11) 0.0202(3) Uani 1 1 d . . . . .
H31A H 0.768708 0.103804 0.456511 0.024 Uiso 1 1 calc R U . . .
H31B H 0.804498 0.213450 0.481829 0.024 Uiso 1 1 calc R U . . .
C27 C 0.44204(15) 0.11934(16) 0.38775(11) 0.0218(3) Uani 1 1 d . . . . .
H27 H 0.514568 0.123380 0.414101 0.026 Uiso 1 1 calc R U . . .
C20 C 0.25049(17) 0.88205(15) 0.14005(11) 0.0212(3) Uani 1 1 d . . . . .
H20A H 0.269091 0.939041 0.171204 0.025 Uiso 1 1 calc R U . . .
H20B H 0.220531 0.924808 0.081654 0.025 Uiso 1 1 calc R U . . .
C14 C 0.85671(19) 0.79845(16) -0.06095(12) 0.0288(4) Uani 1 1 d . . . . .
H14 H 0.790717 0.848791 -0.097196 0.035 Uiso 1 1 calc R U . . .
C17 C 0.31301(13) 0.65883(13) 0.27112(9) 0.0108(3) Uani 1 1 d . . . . .
O11 O 0.7064(2) 0.1164(2) 0.11907(13) 0.0816(8) Uani 1 1 d . . . . .
C40 C 0.6434(2) -0.0471(2) 0.10272(16) 0.0433(5) Uani 1 1 d . . . . .
H40A H 0.652567 -0.129494 0.133250 0.052 Uiso 1 1 calc R U . . .
H40B H 0.632323 -0.042155 0.039772 0.052 Uiso 1 1 calc R U . . .
C41 C 0.5321(2) 0.0396(2) 0.14321(18) 0.0471(6) Uani 1 1 d . . . . .
H41A H 0.470496 0.088510 0.099041 0.057 Uiso 0.5 1 calc R U P F 1
H41B H 0.486848 -0.001604 0.191677 0.057 Uiso 0.5 1 calc R U P F 1
H41C H 0.451372 0.043806 0.117878 0.057 Uiso 0.5 1 calc R U P G 2
H41D H 0.524594 0.012144 0.207172 0.057 Uiso 0.5 1 calc R U P G 2
C39 C 0.7560(2) -0.0062(3) 0.11579(15) 0.0618(9) Uani 1 1 d . . . . .
H39A H 0.796466 -0.049912 0.171047 0.074 Uiso 1 1 calc R U . . .
H39B H 0.820321 -0.018859 0.066631 0.074 Uiso 1 1 calc R U . . .
H9A H 0.9603(18) 0.4570(17) 0.1138(12) 0.021(5) Uiso 1 1 d . . . . .
H9B H 0.8128(19) 0.5331(17) 0.1232(12) 0.024(5) Uiso 1 1 d . . . . .
H2 H 0.3449(19) 0.5477(17) 0.1876(13) 0.021(5) Uiso 1 1 d . . . . .
H1 H 0.9420(18) 0.5744(16) 0.3463(11) 0.012(4) Uiso 1 1 d . . . . .
C42A C 0.6010(4) 0.1104(4) 0.1752(3) 0.0313(9) Uani 0.5 1 d . . P H 1
H42A H 0.544275 0.191021 0.177071 0.038 Uiso 0.5 1 calc R U P H 1
H42B H 0.628796 0.073303 0.235068 0.038 Uiso 0.5 1 calc R U P H 1
C42B C 0.5544(6) 0.1580(5) 0.1254(4) 0.0586(15) Uani 0.5 1 d . . P H 2
H42C H 0.520568 0.202374 0.173925 0.070 Uiso 0.5 1 calc R U P H 2
H42D H 0.518305 0.205928 0.069773 0.070 Uiso 0.5 1 calc R U P H 2
O10 O 0.5316(3) 0.5291(3) -0.0904(2) 0.0556(10) Uani 0.5 1 d . . P I -1
C37 C 0.4408(8) 0.4153(7) 0.0355(4) 0.061(2) Uani 0.5 1 d . . P I -1
H37A H 0.368149 0.434797 0.078398 0.073 Uiso 0.5 1 calc R U P I -1
H37B H 0.460216 0.331138 0.029727 0.073 Uiso 0.5 1 calc R U P I -1
C36 C 0.5590(7) 0.4462(9) 0.0587(6) 0.080(3) Uani 0.5 1 d . . P I -1
H36A H 0.538701 0.483934 0.111357 0.097 Uiso 0.5 1 calc R U P I -1
H36B H 0.630199 0.373188 0.071569 0.097 Uiso 0.5 1 calc R U P I -1
C38 C 0.4164(6) 0.5019(8) -0.0567(6) 0.068(2) Uani 0.5 1 d . . P I -1
H38A H 0.387176 0.463453 -0.098082 0.082 Uiso 0.5 1 calc R U P I -1
H38B H 0.349047 0.575576 -0.049309 0.082 Uiso 0.5 1 calc R U P I -1
C35 C 0.5943(6) 0.5221(6) -0.0106(5) 0.0470(15) Uani 0.5 1 d . . P I -1
H35A H 0.688008 0.495242 -0.021676 0.056 Uiso 0.5 1 calc R U P I -1
H35B H 0.572797 0.601996 0.004733 0.056 Uiso 0.5 1 calc R U P I -1
C33B C 0.8097(11) 0.2294(14) 0.2748(7) 0.027(3) Uani 0.15 1 d . . P E 2
H33C H 0.856989 0.275528 0.231499 0.032 Uiso 0.15 1 calc R U P E 2
H33D H 0.794409 0.166816 0.248048 0.032 Uiso 0.15 1 calc R U P E 2
H34D H 0.656(12) 0.244(9) 0.304(9) 0.035 Uiso 0.15 1 d D U P J 2


_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 O5 2.0389(10) . ?
Rh1 O2 2.0398(10) 2_666 ?
Rh1 O1 2.0413(10) . ?
Rh1 O6 2.0428(10) 2_666 ?
Rh1 O9 2.3146(11) . ?
Rh1 Rh1 2.3850(3) 2_666 ?
O8 C23 1.3589(18) . ?
O8 C24 1.4456(18) . ?
O5 C16 1.2701(17) . ?
O9 C31 1.4484(19) . ?
O9 C34 1.454(2) . ?
O1 C1 1.2656(18) . ?
O4 C8 1.3675(17) . ?
O4 C9 1.4437(18) . ?
O6 C16 1.2636(17) . ?
O2 C1 1.2695(17) . ?
O7 C23 1.2156(18) . ?
O3 C8 1.2120(18) . ?
N2 C23 1.3507(19) . ?
N2 C17 1.4661(19) . ?
N2 H2 0.82(2) . ?
N1 C8 1.3458(19) . ?
N1 C2 1.4619(18) . ?
N1 H1 0.831(18) . ?
C6 C7 1.530(2) . ?
C6 C5 1.533(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C22 C21 1.530(2) . ?
C22 C17 1.534(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C3 C4 1.530(2) . ?
C3 C2 1.539(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 C2 1.5411(19) . ?
C7 C2 1.5407(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C16 C17 1.5417(19) . ?
C26 C27 1.390(2) . ?
C26 C25 1.394(2) . ?
C26 H26 0.9500 . ?
C24 C25 1.506(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C18 C19 1.531(2) . ?
C18 C17 1.544(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C28 C29 1.386(2) . ?
C28 C27 1.387(3) . ?
C28 H28 0.9500 . ?
C19 C20 1.525(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C5 C4 1.527(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C25 C30 1.396(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 C12 1.391(2) . ?
C11 C10 1.392(2) . ?
C11 H11 0.9500 . ?
C10 C15 1.385(2) . ?
C10 C9 1.506(2) . ?
C32 C33A 1.489(3) . ?
C32 C31 1.516(2) . ?
C32 C33B 1.584(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C30 C29 1.389(2) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C34 C33B 1.389(13) . ?
C34 C33A 1.518(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34 0.9500 . ?
C34 H34D 0.93(2) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C9 H9A 0.990(19) . ?
C9 H9B 0.98(2) . ?
C21 C20 1.525(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C15 C14 1.391(3) . ?
C15 H15 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C27 H27 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C14 H14 0.9500 . ?
O11 C42A 1.385(4) . ?
O11 C39 1.421(4) . ?
O11 C42B 1.592(7) . ?
C40 C39 1.502(3) . ?
C40 C41 1.526(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42A 1.472(5) . ?
C41 C42B 1.481(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
O10 C38 1.420(6) . ?
O10 C35 1.461(8) . ?
C37 C36 1.544(10) . ?
C37 C38 1.596(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C36 C35 1.371(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?

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
O5 Rh1 O2 91.08(4) . 2_666 ?
O5 Rh1 O1 90.10(4) . . ?
O2 Rh1 O1 176.26(4) 2_666 . ?
O5 Rh1 O6 176.38(4) . 2_666 ?
O2 Rh1 O6 87.97(4) 2_666 2_666 ?
O1 Rh1 O6 90.64(4) . 2_666 ?
O5 Rh1 O9 89.83(4) . . ?
O2 Rh1 O9 94.94(4) 2_666 . ?
O1 Rh1 O9 88.61(4) . . ?
O6 Rh1 O9 93.72(4) 2_666 . ?
O5 Rh1 Rh1 87.54(3) . 2_666 ?
O2 Rh1 Rh1 87.89(3) 2_666 2_666 ?
O1 Rh1 Rh1 88.61(3) . 2_666 ?
O6 Rh1 Rh1 88.94(3) 2_666 2_666 ?
O9 Rh1 Rh1 176.18(3) . 2_666 ?
C23 O8 C24 115.89(12) . . ?
C16 O5 Rh1 119.23(9) . . ?
C31 O9 C34 108.22(12) . . ?
C31 O9 Rh1 117.18(9) . . ?
C34 O9 Rh1 113.10(10) . . ?
C1 O1 Rh1 118.22(9) . . ?
C8 O4 C9 115.93(12) . . ?
C16 O6 Rh1 117.76(9) . 2_666 ?
C1 O2 Rh1 118.93(9) . 2_666 ?
C23 N2 C17 120.57(12) . . ?
C23 N2 H2 116.6(14) . . ?
C17 N2 H2 117.5(14) . . ?
C8 N1 C2 123.40(12) . . ?
C8 N1 H1 117.6(12) . . ?
C2 N1 H1 118.8(12) . . ?
C7 C6 C5 111.10(12) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C21 C22 C17 112.30(12) . . ?
C21 C22 H22A 109.1 . . ?
C17 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C17 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C4 C3 C2 111.55(12) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
O1 C1 O2 126.22(13) . . ?
O1 C1 C2 118.22(12) . . ?
O2 C1 C2 115.33(12) . . ?
C6 C7 C2 113.37(12) . . ?
C6 C7 H7A 108.9 . . ?
C2 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
O6 C16 O5 126.23(13) . . ?
O6 C16 C17 117.54(12) . . ?
O5 C16 C17 116.02(12) . . ?
C27 C26 C25 120.17(15) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N1 C2 C3 111.89(12) . . ?
N1 C2 C7 108.14(11) . . ?
C3 C2 C7 109.31(12) . . ?
N1 C2 C1 111.30(11) . . ?
C3 C2 C1 111.56(11) . . ?
C7 C2 C1 104.30(11) . . ?
O8 C24 C25 111.96(12) . . ?
O8 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
O8 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C19 C18 C17 112.09(12) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C29 C28 C27 119.82(15) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C20 C19 C18 111.05(13) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C4 C5 C6 111.02(12) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C26 C25 C30 119.06(14) . . ?
C26 C25 C24 122.18(14) . . ?
C30 C25 C24 118.69(14) . . ?
O3 C8 N1 126.93(14) . . ?
O3 C8 O4 124.00(13) . . ?
N1 C8 O4 109.07(12) . . ?
C5 C4 C3 111.35(12) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C12 C11 C10 120.61(16) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C15 C10 C11 118.85(15) . . ?
C15 C10 C9 120.88(15) . . ?
C11 C10 C9 120.26(15) . . ?
C33A C32 C31 102.94(14) . . ?
C31 C32 C33B 103.3(4) . . ?
C33A C32 H32A 111.2 . . ?
C31 C32 H32A 111.2 . . ?
C33A C32 H32B 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C31 C32 H32C 111.1 . . ?
C33B C32 H32C 111.1 . . ?
C31 C32 H32D 111.1 . . ?
C33B C32 H32D 111.1 . . ?
H32C C32 H32D 109.1 . . ?
C29 C30 C25 120.53(15) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C28 C29 C30 120.03(16) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C33B C34 O9 110.8(5) . . ?
O9 C34 C33A 104.13(15) . . ?
O9 C34 H34A 110.9 . . ?
C33A C34 H34A 110.9 . . ?
O9 C34 H34B 110.9 . . ?
C33A C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
C33B C34 H34 124.6 . . ?
O9 C34 H34 124.6 . . ?
C33B C34 H34D 90(9) . . ?
O9 C34 H34D 75(9) . . ?
H34 C34 H34D 103.1 . . ?
C32 C33A C34 102.73(16) . . ?
C32 C33A H33A 111.2 . . ?
C34 C33A H33A 111.2 . . ?
C32 C33A H33B 111.2 . . ?
C34 C33A H33B 111.2 . . ?
H33A C33A H33B 109.1 . . ?
C13 C12 C11 120.00(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 119.74(17) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O7 C23 N2 125.51(14) . . ?
O7 C23 O8 124.48(14) . . ?
N2 C23 O8 110.01(12) . . ?
O4 C9 C10 111.69(13) . . ?
O4 C9 H9A 104.6(11) . . ?
C10 C9 H9A 110.4(11) . . ?
O4 C9 H9B 109.5(11) . . ?
C10 C9 H9B 110.2(11) . . ?
H9A C9 H9B 110.4(16) . . ?
C20 C21 C22 111.87(13) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C10 C15 C14 120.62(17) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
O9 C31 C32 107.06(13) . . ?
O9 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O9 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C28 C27 C26 120.36(16) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C21 C20 C19 110.93(13) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
C13 C14 C15 120.17(17) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N2 C17 C22 110.76(12) . . ?
N2 C17 C16 109.72(12) . . ?
C22 C17 C16 112.81(11) . . ?
N2 C17 C18 107.88(11) . . ?
C22 C17 C18 109.98(12) . . ?
C16 C17 C18 105.46(11) . . ?
C42A O11 C39 98.1(3) . . ?
C39 O11 C42B 112.6(2) . . ?
C39 C40 C41 102.8(2) . . ?
C39 C40 H40A 111.2 . . ?
C41 C40 H40A 111.2 . . ?
C39 C40 H40B 111.2 . . ?
C41 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C42A C41 C40 100.2(2) . . ?
C42B C41 C40 109.2(3) . . ?
C42A C41 H41A 111.7 . . ?
C40 C41 H41A 111.7 . . ?
C42A C41 H41B 111.7 . . ?
C40 C41 H41B 111.7 . . ?
H41A C41 H41B 109.5 . . ?
C42B C41 H41C 109.8 . . ?
C40 C41 H41C 109.8 . . ?
C42B C41 H41D 109.8 . . ?
C40 C41 H41D 109.8 . . ?
H41C C41 H41D 108.3 . . ?
O11 C39 C40 105.6(2) . . ?
O11 C39 H39A 110.6 . . ?
C40 C39 H39A 110.6 . . ?
O11 C39 H39B 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
O11 C42A C41 108.7(3) . . ?
O11 C42A H42A 109.9 . . ?
C41 C42A H42A 109.9 . . ?
O11 C42A H42B 109.9 . . ?
C41 C42A H42B 109.9 . . ?
H42A C42A H42B 108.3 . . ?
C41 C42B O11 98.1(4) . . ?
C41 C42B H42C 112.2 . . ?
O11 C42B H42C 112.2 . . ?
C41 C42B H42D 112.2 . . ?
O11 C42B H42D 112.2 . . ?
H42C C42B H42D 109.8 . . ?
C38 O10 C35 102.1(5) . . ?
C36 C37 C38 98.2(5) . . ?
C36 C37 H37A 112.1 . . ?
C38 C37 H37A 112.1 . . ?
C36 C37 H37B 112.1 . . ?
C38 C37 H37B 112.1 . . ?
H37A C37 H37B 109.8 . . ?
C35 C36 C37 109.1(7) . . ?
C35 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O10 C38 C37 109.1(6) . . ?
O10 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
O10 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C36 C35 O10 112.5(5) . . ?
C36 C35 H35A 109.1 . . ?
O10 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
O10 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C34 C33B C32 104.2(7) . . ?
C34 C33B H33C 110.9 . . ?
C32 C33B H33C 110.9 . . ?
C34 C33B H33D 110.9 . . ?
C32 C33B H33D 110.9 . . ?
H33C C33B H33D 108.9 . . ?

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 O1 C1 O2 -2.92(19) . . . . ?
Rh1 O1 C1 C2 171.18(9) . . . . ?
Rh1 O2 C1 O1 4.54(19) 2_666 . . . ?
Rh1 O2 C1 C2 -169.71(9) 2_666 . . . ?
C5 C6 C7 C2 54.03(16) . . . . ?
Rh1 O6 C16 O5 5.94(19) 2_666 . . . ?
Rh1 O6 C16 C17 -168.60(9) 2_666 . . . ?
Rh1 O5 C16 O6 -7.01(19) . . . . ?
Rh1 O5 C16 C17 167.59(9) . . . . ?
C8 N1 C2 C3 -65.52(18) . . . . ?
C8 N1 C2 C7 174.04(13) . . . . ?
C8 N1 C2 C1 60.05(17) . . . . ?
C4 C3 C2 N1 -64.41(16) . . . . ?
C4 C3 C2 C7 55.34(15) . . . . ?
C4 C3 C2 C1 170.16(12) . . . . ?
C6 C7 C2 N1 67.88(15) . . . . ?
C6 C7 C2 C3 -54.16(15) . . . . ?
C6 C7 C2 C1 -173.57(11) . . . . ?
O1 C1 C2 N1 20.28(17) . . . . ?
O2 C1 C2 N1 -164.99(12) . . . . ?
O1 C1 C2 C3 146.03(13) . . . . ?
O2 C1 C2 C3 -39.23(17) . . . . ?
O1 C1 C2 C7 -96.09(14) . . . . ?
O2 C1 C2 C7 78.65(14) . . . . ?
C23 O8 C24 C25 -96.01(15) . . . . ?
C17 C18 C19 C20 56.28(18) . . . . ?
C7 C6 C5 C4 -53.94(16) . . . . ?
C27 C26 C25 C30 -0.9(2) . . . . ?
C27 C26 C25 C24 176.19(15) . . . . ?
O8 C24 C25 C26 29.3(2) . . . . ?
O8 C24 C25 C30 -153.61(13) . . . . ?
C2 N1 C8 O3 4.2(2) . . . . ?
C2 N1 C8 O4 -175.59(12) . . . . ?
C9 O4 C8 O3 0.8(2) . . . . ?
C9 O4 C8 N1 -179.43(12) . . . . ?
C6 C5 C4 C3 56.29(17) . . . . ?
C2 C3 C4 C5 -57.70(16) . . . . ?
C12 C11 C10 C15 0.3(2) . . . . ?
C12 C11 C10 C9 179.38(15) . . . . ?
C26 C25 C30 C29 1.7(2) . . . . ?
C24 C25 C30 C29 -175.43(14) . . . . ?
C27 C28 C29 C30 -0.3(2) . . . . ?
C25 C30 C29 C28 -1.2(2) . . . . ?
C31 O9 C34 C33B 16.5(6) . . . . ?
Rh1 O9 C34 C33B 148.0(6) . . . . ?
C31 O9 C34 C33A -23.32(19) . . . . ?
Rh1 O9 C34 C33A 108.23(14) . . . . ?
C31 C32 C33A C34 -36.3(2) . . . . ?
O9 C34 C33A C32 37.3(2) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C17 N2 C23 O7 10.7(2) . . . . ?
C17 N2 C23 O8 -169.96(12) . . . . ?
C24 O8 C23 O7 -6.5(2) . . . . ?
C24 O8 C23 N2 174.22(12) . . . . ?
C8 O4 C9 C10 89.40(16) . . . . ?
C15 C10 C9 O4 -121.58(16) . . . . ?
C11 C10 C9 O4 59.35(19) . . . . ?
C17 C22 C21 C20 -54.75(17) . . . . ?
C11 C10 C15 C14 0.4(2) . . . . ?
C9 C10 C15 C14 -178.67(16) . . . . ?
C34 O9 C31 C32 0.44(18) . . . . ?
Rh1 O9 C31 C32 -128.86(11) . . . . ?
C33A C32 C31 O9 22.95(19) . . . . ?
C33B C32 C31 O9 -14.5(6) . . . . ?
C29 C28 C27 C26 1.2(2) . . . . ?
C25 C26 C27 C28 -0.6(2) . . . . ?
C22 C21 C20 C19 55.22(18) . . . . ?
C18 C19 C20 C21 -55.88(18) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C10 C15 C14 C13 -0.8(3) . . . . ?
C23 N2 C17 C22 -70.04(16) . . . . ?
C23 N2 C17 C16 55.15(16) . . . . ?
C23 N2 C17 C18 169.55(12) . . . . ?
C21 C22 C17 N2 -65.68(16) . . . . ?
C21 C22 C17 C16 170.90(12) . . . . ?
C21 C22 C17 C18 53.47(16) . . . . ?
O6 C16 C17 N2 -148.79(12) . . . . ?
O5 C16 C17 N2 36.12(17) . . . . ?
O6 C16 C17 C22 -24.79(18) . . . . ?
O5 C16 C17 C22 160.11(12) . . . . ?
O6 C16 C17 C18 95.27(14) . . . . ?
O5 C16 C17 C18 -79.82(15) . . . . ?
C19 C18 C17 N2 66.42(15) . . . . ?
C19 C18 C17 C22 -54.48(16) . . . . ?
C19 C18 C17 C16 -176.38(12) . . . . ?
C39 C40 C41 C42A -2.3(3) . . . . ?
C39 C40 C41 C42B 36.0(4) . . . . ?
C42A O11 C39 C40 45.7(3) . . . . ?
C42B O11 C39 C40 10.3(3) . . . . ?
C41 C40 C39 O11 -26.8(2) . . . . ?
C39 O11 C42A C41 -49.2(4) . . . . ?
C40 C41 C42A O11 32.3(4) . . . . ?
C40 C41 C42B O11 -28.1(4) . . . . ?
C39 O11 C42B C41 11.0(4) . . . . ?
C38 C37 C36 C35 -5.2(9) . . . . ?
C35 O10 C38 C37 -30.0(6) . . . . ?
C36 C37 C38 O10 22.5(7) . . . . ?
C37 C36 C35 O10 -13.2(9) . . . . ?
C38 O10 C35 C36 27.5(7) . . . . ?
O9 C34 C33B C32 -25.0(9) . . . . ?
C31 C32 C33B C34 23.9(9) . . . . ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_mo_jpb423_0m
_database_code_depnum_ccdc_archive 'CCDC 1852226'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H104 N8 O14 Rh2 S2, 4(C2 H6 O S)'
_chemical_formula_sum            'C88 H128 N8 O18 Rh2 S6'
_chemical_formula_weight         1984.16

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'
S S 0.1246 0.1234 '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                   13.4068(4)
_cell_length_b                   14.0360(4)
_cell_length_c                   14.1837(4)
_cell_angle_alpha                68.8310(10)
_cell_angle_beta                 72.5140(10)
_cell_angle_gamma                69.9190(10)
_cell_volume                     2289.69(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      29.99

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1042
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   'SADABS-2014/5, Bruker, Madison, 2014'
_exptl_absorpt_special_details   
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microfocus source'
_diffrn_measurement_device_type  
'BRUKER D8 Venture, Bruker Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            169542
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.499
_diffrn_reflns_theta_max         30.132
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13459
_reflns_number_gt                11311
_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       'APEX3 v2015.5-2'
_computing_cell_refinement       'APEX3 v2015.5-2'
_computing_data_reduction        'APEX3 v2015.5-2'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 4.3'

_computing_publication_material  ?
_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)+(0.0256P)²+2.6261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13459
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_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 0.02985(2) 0.41012(2) 0.49546(2) 0.00847(4) Uani 1 1 d . . . . .
S2 S 0.10542(3) 0.23339(3) 0.47261(3) 0.01322(8) Uani 1 1 d . . . . .
S1 S 0.16313(4) 0.93957(4) 0.41550(4) 0.02055(10) Uani 1 1 d . . . . .
O2 O 0.06860(10) 0.63247(9) 0.36298(9) 0.0134(2) Uani 1 1 d . . . . .
O5 O 0.09603(10) 0.55444(9) 0.57510(10) 0.0141(2) Uani 1 1 d . . . . .
O4 O 0.15011(10) 0.38653(9) 0.56664(10) 0.0148(2) Uani 1 1 d . . . . .
O1 O 0.12322(10) 0.46375(10) 0.35737(10) 0.0157(3) Uani 1 1 d . . . . .
O8 O 0.05289(12) 0.14600(11) 0.53372(11) 0.0237(3) Uani 1 1 d . . . . .
O3 O 0.35589(12) 0.83631(11) 0.15624(11) 0.0213(3) Uani 1 1 d . . . . .
O6 O 0.35473(11) 0.09834(10) 0.79166(11) 0.0213(3) Uani 1 1 d . . . . .
O7 O 0.26030(12) 0.98331(12) 0.38592(12) 0.0276(3) Uani 1 1 d . . . . .
N1 N 0.28948(13) 0.83110(12) 0.02718(12) 0.0173(3) Uani 1 1 d . . . . .
H1 H 0.270096 0.868385 -0.032386 0.021 Uiso 1 1 calc R U . . .
N3 N 0.48393(12) 0.19251(12) 0.71242(12) 0.0157(3) Uani 1 1 d . . . . .
H3 H 0.553315 0.187103 0.685924 0.019 Uiso 1 1 calc R U . . .
C1 C 0.12334(13) 0.56075(13) 0.32008(13) 0.0118(3) Uani 1 1 d . . . . .
N4 N 0.53100(13) 0.01317(12) 0.74331(13) 0.0183(3) Uani 1 1 d . . . . .
H4 H 0.595962 0.019959 0.708771 0.022 Uiso 1 1 calc R U . . .
C21 C 0.24945(13) 0.43653(13) 0.64624(13) 0.0112(3) Uani 1 1 d . . . . .
C2 C 0.19544(14) 0.58787(13) 0.21372(13) 0.0122(3) Uani 1 1 d . . . . .
N2 N 0.32404(16) 0.98202(13) 0.01843(14) 0.0269(4) Uani 1 1 d . . . . .
H2 H 0.316715 1.003756 -0.046192 0.032 Uiso 1 1 calc R U . . .
C27 C 0.32199(13) 0.32346(13) 0.65231(13) 0.0120(3) Uani 1 1 d . . . . .
H27A H 0.277495 0.272170 0.687801 0.014 Uiso 1 1 calc R U . . .
H27B H 0.355354 0.316851 0.581734 0.014 Uiso 1 1 calc R U . . .
C20 C 0.15832(13) 0.46134(13) 0.59108(13) 0.0115(3) Uani 1 1 d . . . . .
C7 C 0.20733(14) 0.70112(13) 0.17675(13) 0.0130(3) Uani 1 1 d . . . . .
H7A H 0.238806 0.711426 0.226039 0.016 Uiso 1 1 calc R U . . .
H7B H 0.135066 0.752242 0.174036 0.016 Uiso 1 1 calc R U . . .
C3 C 0.14563(15) 0.57182(15) 0.13737(14) 0.0169(3) Uani 1 1 d . . . . .
H3A H 0.137885 0.498691 0.161181 0.020 Uiso 1 1 calc R U . . .
H3B H 0.072746 0.621588 0.134126 0.020 Uiso 1 1 calc R U . . .
C8 C 0.30894(14) 0.50978(14) 0.21763(14) 0.0159(3) Uani 1 1 d . . . . .
H8A H 0.341631 0.519455 0.266405 0.019 Uiso 1 1 calc R U . . .
H8B H 0.302607 0.436098 0.242462 0.019 Uiso 1 1 calc R U . . .
C10 C 0.38143(15) 0.52928(15) 0.11019(15) 0.0189(4) Uani 1 1 d . . . . .
H10 H 0.454591 0.478039 0.113357 0.023 Uiso 1 1 calc R U . . .
C26 C 0.31884(15) 0.51607(14) 0.58887(14) 0.0150(3) Uani 1 1 d . . . . .
H26A H 0.350961 0.511344 0.517555 0.018 Uiso 1 1 calc R U . . .
H26B H 0.272792 0.589079 0.585138 0.018 Uiso 1 1 calc R U . . .
C42 C 0.24447(15) 0.18656(16) 0.48253(18) 0.0248(4) Uani 1 1 d . . . . .
H42A H 0.282360 0.240518 0.437351 0.037 Uiso 1 1 calc R U . . .
H42B H 0.277770 0.121378 0.461598 0.037 Uiso 1 1 calc R U . . .
H42C H 0.249733 0.172018 0.554087 0.037 Uiso 1 1 calc R U . . .
C6 C 0.28132(14) 0.72167(14) 0.06871(14) 0.0143(3) Uani 1 1 d . . . . .
C28 C 0.41124(14) 0.29812(13) 0.71141(14) 0.0133(3) Uani 1 1 d . . . . .
C29 C 0.48014(14) 0.37722(14) 0.65345(15) 0.0160(3) Uani 1 1 d . . . . .
H29A H 0.513971 0.370088 0.583109 0.019 Uiso 1 1 calc R U . . .
H29B H 0.538759 0.361663 0.690033 0.019 Uiso 1 1 calc R U . . .
C30 C 0.35992(15) 0.30973(14) 0.82013(14) 0.0167(3) Uani 1 1 d . . . . .
H30A H 0.417588 0.293183 0.858193 0.020 Uiso 1 1 calc R U . . .
H30B H 0.315038 0.259092 0.858173 0.020 Uiso 1 1 calc R U . . .
C11 C 0.39331(15) 0.64268(15) 0.07265(15) 0.0180(4) Uani 1 1 d . . . . .
H11A H 0.427463 0.652612 0.120147 0.022 Uiso 1 1 calc R U . . .
H11B H 0.440481 0.655282 0.003106 0.022 Uiso 1 1 calc R U . . .
C31 C 0.44963(15) 0.10135(14) 0.75253(14) 0.0153(3) Uani 1 1 d . . . . .
C23 C 0.28910(16) 0.42325(14) 0.81373(14) 0.0175(4) Uani 1 1 d . . . . .
H23 H 0.256228 0.430109 0.885044 0.021 Uiso 1 1 calc R U . . .
C12 C 0.32476(15) 0.87973(14) 0.07362(14) 0.0175(4) Uani 1 1 d . . . . .
C22 C 0.19853(15) 0.44700(14) 0.75670(14) 0.0151(3) Uani 1 1 d . . . . .
H22A H 0.151555 0.519645 0.753205 0.018 Uiso 1 1 calc R U . . .
H22B H 0.153280 0.396658 0.794538 0.018 Uiso 1 1 calc R U . . .
C24 C 0.35851(16) 0.50194(15) 0.75545(15) 0.0198(4) Uani 1 1 d . . . . .
H24A H 0.312886 0.575124 0.751502 0.024 Uiso 1 1 calc R U . . .
H24B H 0.416339 0.487403 0.792619 0.024 Uiso 1 1 calc R U . . .
C5 C 0.23110(16) 0.70468(15) -0.00653(14) 0.0185(4) Uani 1 1 d . . . . .
H5A H 0.159016 0.755763 -0.010955 0.022 Uiso 1 1 calc R U . . .
H5B H 0.277876 0.717539 -0.076261 0.022 Uiso 1 1 calc R U . . .
C33 C 0.48981(15) -0.13491(15) 0.71710(15) 0.0181(4) Uani 1 1 d . . . . .
C25 C 0.40913(15) 0.49083(14) 0.64649(15) 0.0167(4) Uani 1 1 d . . . . .
H25 H 0.454952 0.541620 0.608596 0.020 Uiso 1 1 calc R U . . .
C4 C 0.21930(16) 0.59154(15) 0.03035(15) 0.0196(4) Uani 1 1 d . . . . .
H4A H 0.186839 0.581686 -0.019289 0.023 Uiso 1 1 calc R U . . .
C9 C 0.33086(17) 0.51257(16) 0.03591(16) 0.0227(4) Uani 1 1 d . . . . .
H9A H 0.378268 0.523150 -0.033577 0.027 Uiso 1 1 calc R U . . .
H9B H 0.323429 0.439294 0.060373 0.027 Uiso 1 1 calc R U . . .
C41 C 0.1222(2) 0.24700(17) 0.33962(16) 0.0283(5) Uani 1 1 d . . . . .
H41A H 0.050868 0.270837 0.321302 0.042 Uiso 1 1 calc R U . . .
H41B H 0.161493 0.178513 0.326347 0.042 Uiso 1 1 calc R U . . .
H41C H 0.163434 0.299152 0.297877 0.042 Uiso 1 1 calc R U . . .
C32 C 0.51377(17) -0.09159(14) 0.78875(15) 0.0212(4) Uani 1 1 d . . . . .
H32A H 0.452598 -0.090032 0.848813 0.025 Uiso 1 1 calc R U . . .
H32B H 0.579232 -0.140986 0.814848 0.025 Uiso 1 1 calc R U . . .
C39 C 0.21266(18) 0.81362(18) 0.39140(19) 0.0306(5) Uani 1 1 d . . . . .
H39A H 0.271148 0.769381 0.428847 0.046 Uiso 1 1 calc R U . . .
H39B H 0.240424 0.823131 0.317229 0.046 Uiso 1 1 calc R U . . .
H39C H 0.153628 0.779097 0.414861 0.046 Uiso 1 1 calc R U . . .
C34 C 0.51146(17) -0.24312(15) 0.73792(17) 0.0243(4) Uani 1 1 d . . . . .
H34 H 0.542026 -0.288637 0.796238 0.029 Uiso 1 1 calc R U . . .
C40 C 0.13460(18) 0.89277(17) 0.55276(16) 0.0261(4) Uani 1 1 d . . . . .
H40A H 0.109400 0.952956 0.581304 0.039 Uiso 1 1 calc R U . . .
H40B H 0.200556 0.844486 0.576822 0.039 Uiso 1 1 calc R U . . .
H40C H 0.078152 0.855121 0.575719 0.039 Uiso 1 1 calc R U . . .
C38 C 0.4449(2) -0.07014(16) 0.63147(18) 0.0304(5) Uani 1 1 d . . . . .
H38 H 0.429334 0.004607 0.615707 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2300(2) 1.14025(17) 0.07942(17) 0.0278(5) Uani 1 1 d . . . . .
C35 C 0.48949(19) -0.28663(17) 0.6755(2) 0.0314(5) Uani 1 1 d . . . . .
H35 H 0.505014 -0.361363 0.691110 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2296(2) 1.24324(17) 0.06678(17) 0.0298(5) Uani 1 1 d . . . . .
H19 H 0.296679 1.260810 0.048464 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3347(2) 1.05644(16) 0.06101(18) 0.0292(5) Uani 1 1 d . . . . .
H13A H 0.391105 1.091491 0.013093 0.035 Uiso 1 1 calc R U . . .
H13B H 0.359245 1.017313 0.127210 0.035 Uiso 1 1 calc R U . . .
C36 C 0.44503(18) -0.22154(17) 0.59050(19) 0.0302(5) Uani 1 1 d . . . . .
H36 H 0.429971 -0.251095 0.547349 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1341(2) 1.32056(19) 0.08021(18) 0.0367(6) Uani 1 1 d . . . . .
H18 H 0.136185 1.390636 0.069963 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4227(2) -0.11332(18) 0.56886(19) 0.0333(5) Uani 1 1 d . . . . .
H37 H 0.391884 -0.068043 0.510624 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0362(2) 1.2970(2) 0.1082(2) 0.0452(7) Uani 1 1 d . . . . .
H17 H -0.029468 1.350491 0.117008 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1303(2) 1.1180(2) 0.1081(3) 0.0509(8) Uani 1 1 d . . . . .
H15 H 0.127650 1.048370 0.117400 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0342(3) 1.1950(3) 0.1236(3) 0.0590(9) Uani 1 1 d . . . . .
H16 H -0.033138 1.177455 0.144767 0.071 Uiso 1 1 calc R U . . .
S3B S 0.06483(8) 0.04093(8) 0.85361(8) 0.0254(2) Uani 0.5 1 d . . P A 1
S3A S 0.15021(10) 0.06067(10) 0.78292(9) 0.0346(3) Uani 0.5 1 d . . P A 2
O9B O 0.1024(2) -0.0292(2) 0.9514(2) 0.0273(6) Uani 0.5 1 d . . P A 1
C43 C 0.0953(2) 0.1650(2) 0.8369(3) 0.0473(7) Uani 1 1 d . . . . .
O9A O 0.1830(4) -0.0426(3) 0.8633(3) 0.0537(11) Uani 0.5 1 d . . P A 2
C44A C 0.0203(4) 0.0647(4) 0.7727(4) 0.0410(12) Uani 0.5 1 d . . P A 2
H44A H -0.026916 0.053772 0.841379 0.062 Uiso 0.5 1 calc R U P A 2
H44B H 0.026847 0.008736 0.743625 0.062 Uiso 0.5 1 calc R U P A 2
H44C H -0.010955 0.133826 0.727587 0.062 Uiso 0.5 1 calc R U P A 2
C44B C 0.1708(5) -0.0016(4) 0.7511(4) 0.0365(11) Uani 0.5 1 d . . P A 1
H44D H 0.239461 0.006576 0.753973 0.055 Uiso 0.5 1 calc R U P A 1
H44E H 0.151591 0.041751 0.684146 0.055 Uiso 0.5 1 calc R U P A 1
H44F H 0.178668 -0.076176 0.759764 0.055 Uiso 0.5 1 calc R U P A 1
H43A H 0.050(3) 0.164(3) 0.894(3) 0.067(11) Uiso 1 1 d . . . . .
H43B H 0.070(3) 0.224(3) 0.780(3) 0.078(12) Uiso 1 1 d . . . . .
H43C H 0.166(3) 0.158(3) 0.844(3) 0.075(11) Uiso 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 O1 2.0196(12) . ?
Rh1 O4 2.0245(12) . ?
Rh1 O5 2.0436(12) 2_566 ?
Rh1 O2 2.0526(12) 2_566 ?
Rh1 Rh1 2.4104(3) 2_566 ?
Rh1 S2 2.4376(4) . ?
S2 O8 1.4868(13) . ?
S2 C41 1.778(2) . ?
S2 C42 1.782(2) . ?
S1 O7 1.5116(15) . ?
S1 C40 1.780(2) . ?
S1 C39 1.782(2) . ?
O2 C1 1.260(2) . ?
O5 C20 1.268(2) . ?
O4 C20 1.265(2) . ?
O1 C1 1.271(2) . ?
O3 C12 1.234(2) . ?
O6 C31 1.235(2) . ?
N1 C12 1.363(2) . ?
N1 C6 1.463(2) . ?
N1 H1 0.8800 . ?
N3 C31 1.376(2) . ?
N3 C28 1.466(2) . ?
N3 H3 0.8800 . ?
C1 C2 1.522(2) . ?
N4 C31 1.358(2) . ?
N4 C32 1.446(2) . ?
N4 H4 0.8800 . ?
C21 C20 1.520(2) . ?
C21 C27 1.537(2) . ?
C21 C26 1.541(2) . ?
C21 C22 1.548(2) . ?
C2 C7 1.533(2) . ?
C2 C8 1.543(2) . ?
C2 C3 1.544(2) . ?
N2 C12 1.363(2) . ?
N2 C13 1.445(3) . ?
N2 H2 0.8800 . ?
C27 C28 1.535(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C7 C6 1.543(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 C4 1.530(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 C10 1.527(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C9 1.530(3) . ?
C10 C11 1.534(3) . ?
C10 H10 1.0000 . ?
C26 C25 1.533(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C6 C11 1.533(2) . ?
C6 C5 1.541(2) . ?
C28 C30 1.531(2) . ?
C28 C29 1.533(2) . ?
C29 C25 1.536(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C23 1.535(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C23 C24 1.534(3) . ?
C23 C22 1.535(2) . ?
C23 H23 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.531(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C5 C4 1.531(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C33 C34 1.380(3) . ?
C33 C38 1.389(3) . ?
C33 C32 1.511(3) . ?
C25 H25 1.0000 . ?
C4 C9 1.530(3) . ?
C4 H4A 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 C37 1.384(3) . ?
C38 H38 0.9500 . ?
C14 C15 1.385(4) . ?
C14 C19 1.389(3) . ?
C14 C13 1.514(3) . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C19 C18 1.379(4) . ?
C19 H19 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C36 C37 1.378(3) . ?
C36 H36 0.9500 . ?
C18 C17 1.370(4) . ?
C18 H18 0.9500 . ?
C37 H37 0.9500 . ?
C17 C16 1.377(4) . ?
C17 H17 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
S3B O9B 1.497(3) . ?
S3B C44B 1.815(5) . ?
S3B C43 1.840(3) . ?
S3A O9A 1.505(4) . ?
S3A C43 1.733(3) . ?
S3A C44A 1.771(6) . ?
C43 H43A 0.85(4) . ?
C43 H43B 0.98(4) . ?
C43 H43C 0.95(4) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 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
O1 Rh1 O4 89.92(5) . . ?
O1 Rh1 O5 90.10(5) . 2_566 ?
O4 Rh1 O5 175.54(5) . 2_566 ?
O1 Rh1 O2 175.44(5) . 2_566 ?
O4 Rh1 O2 89.58(5) . 2_566 ?
O5 Rh1 O2 90.04(5) 2_566 2_566 ?
O1 Rh1 Rh1 86.55(3) . 2_566 ?
O4 Rh1 Rh1 87.46(3) . 2_566 ?
O5 Rh1 Rh1 88.09(3) 2_566 2_566 ?
O2 Rh1 Rh1 88.90(3) 2_566 2_566 ?
O1 Rh1 S2 87.91(4) . . ?
O4 Rh1 S2 90.88(4) . . ?
O5 Rh1 S2 93.58(4) 2_566 . ?
O2 Rh1 S2 96.64(3) 2_566 . ?
Rh1 Rh1 S2 174.214(14) 2_566 . ?
O8 S2 C41 107.97(9) . . ?
O8 S2 C42 108.09(9) . . ?
C41 S2 C42 98.90(11) . . ?
O8 S2 Rh1 122.01(6) . . ?
C41 S2 Rh1 107.62(7) . . ?
C42 S2 Rh1 109.77(7) . . ?
O7 S1 C40 106.21(10) . . ?
O7 S1 C39 106.24(10) . . ?
C40 S1 C39 97.43(11) . . ?
C1 O2 Rh1 117.57(11) . 2_566 ?
C20 O5 Rh1 118.58(11) . 2_566 ?
C20 O4 Rh1 120.28(11) . . ?
C1 O1 Rh1 121.53(11) . . ?
C12 N1 C6 125.06(15) . . ?
C12 N1 H1 117.5 . . ?
C6 N1 H1 117.5 . . ?
C31 N3 C28 123.60(15) . . ?
C31 N3 H3 118.2 . . ?
C28 N3 H3 118.2 . . ?
O2 C1 O1 125.45(16) . . ?
O2 C1 C2 120.07(15) . . ?
O1 C1 C2 114.47(14) . . ?
C31 N4 C32 121.74(17) . . ?
C31 N4 H4 119.1 . . ?
C32 N4 H4 119.1 . . ?
C20 C21 C27 110.72(13) . . ?
C20 C21 C26 110.12(14) . . ?
C27 C21 C26 109.32(14) . . ?
C20 C21 C22 108.40(14) . . ?
C27 C21 C22 109.49(14) . . ?
C26 C21 C22 108.75(14) . . ?
C1 C2 C7 113.65(14) . . ?
C1 C2 C8 108.27(14) . . ?
C7 C2 C8 108.64(14) . . ?
C1 C2 C3 107.40(14) . . ?
C7 C2 C3 109.74(14) . . ?
C8 C2 C3 109.05(14) . . ?
C12 N2 C13 123.10(17) . . ?
C12 N2 H2 118.5 . . ?
C13 N2 H2 118.5 . . ?
C28 C27 C21 110.17(14) . . ?
C28 C27 H27A 109.6 . . ?
C21 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C21 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O4 C20 O5 125.59(16) . . ?
O4 C20 C21 117.01(14) . . ?
O5 C20 C21 117.38(14) . . ?
C2 C7 C6 110.13(14) . . ?
C2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C2 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C4 C3 C2 109.30(15) . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C10 C8 C2 109.84(15) . . ?
C10 C8 H8A 109.7 . . ?
C2 C8 H8A 109.7 . . ?
C10 C8 H8B 109.7 . . ?
C2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C10 C9 109.19(15) . . ?
C8 C10 C11 109.72(15) . . ?
C9 C10 C11 110.08(16) . . ?
C8 C10 H10 109.3 . . ?
C9 C10 H10 109.3 . . ?
C11 C10 H10 109.3 . . ?
C25 C26 C21 109.34(14) . . ?
C25 C26 H26A 109.8 . . ?
C21 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C21 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
S2 C42 H42A 109.5 . . ?
S2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C6 C11 111.41(14) . . ?
N1 C6 C5 106.29(14) . . ?
C11 C6 C5 108.33(15) . . ?
N1 C6 C7 112.15(14) . . ?
C11 C6 C7 109.77(14) . . ?
C5 C6 C7 108.73(14) . . ?
N3 C28 C30 112.57(14) . . ?
N3 C28 C29 106.73(14) . . ?
C30 C28 C29 109.02(14) . . ?
N3 C28 C27 110.21(14) . . ?
C30 C28 C27 109.77(14) . . ?
C29 C28 C27 108.41(14) . . ?
C28 C29 C25 110.12(14) . . ?
C28 C29 H29A 109.6 . . ?
C25 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C25 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
C28 C30 C23 110.01(14) . . ?
C28 C30 H30A 109.7 . . ?
C23 C30 H30A 109.7 . . ?
C28 C30 H30B 109.7 . . ?
C23 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C6 C11 C10 109.58(15) . . ?
C6 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C6 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
O6 C31 N4 122.38(17) . . ?
O6 C31 N3 124.46(16) . . ?
N4 C31 N3 113.15(16) . . ?
C24 C23 C30 109.83(16) . . ?
C24 C23 C22 109.70(15) . . ?
C30 C23 C22 109.12(15) . . ?
C24 C23 H23 109.4 . . ?
C30 C23 H23 109.4 . . ?
C22 C23 H23 109.4 . . ?
O3 C12 N1 124.20(17) . . ?
O3 C12 N2 122.78(17) . . ?
N1 C12 N2 113.02(16) . . ?
C23 C22 C21 109.38(14) . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C25 C24 C23 109.24(14) . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C4 C5 C6 110.31(15) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C34 C33 C38 118.21(19) . . ?
C34 C33 C32 119.07(17) . . ?
C38 C33 C32 122.71(17) . . ?
C24 C25 C26 109.34(15) . . ?
C24 C25 C29 109.42(15) . . ?
C26 C25 C29 110.01(14) . . ?
C24 C25 H25 109.3 . . ?
C26 C25 H25 109.3 . . ?
C29 C25 H25 109.3 . . ?
C3 C4 C9 109.30(16) . . ?
C3 C4 C5 109.80(15) . . ?
C9 C4 C5 109.61(16) . . ?
C3 C4 H4A 109.4 . . ?
C9 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C4 C9 C10 109.31(15) . . ?
C4 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C4 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
S2 C41 H41A 109.5 . . ?
S2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C32 C33 115.21(16) . . ?
N4 C32 H32A 108.5 . . ?
C33 C32 H32A 108.5 . . ?
N4 C32 H32B 108.5 . . ?
C33 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
S1 C39 H39A 109.5 . . ?
S1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
S1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C34 C35 121.3(2) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
S1 C40 H40A 109.5 . . ?
S1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 C33 120.73(19) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C15 C14 C19 117.1(2) . . ?
C15 C14 C13 121.5(2) . . ?
C19 C14 C13 121.5(2) . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C18 C19 C14 121.5(2) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
N2 C13 C14 112.90(18) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C37 C36 C35 119.4(2) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
O9B S3B C44B 105.1(2) . . ?
O9B S3B C43 102.21(18) . . ?
C44B S3B C43 98.48(19) . . ?
O9A S3A C43 111.0(2) . . ?
O9A S3A C44A 104.2(3) . . ?
C43 S3A C44A 91.2(2) . . ?
S3A C43 H43A 126(2) . . ?
S3B C43 H43A 84(2) . . ?
S3A C43 H43B 102(2) . . ?
S3B C43 H43B 115(2) . . ?
H43A C43 H43B 113(3) . . ?
S3A C43 H43C 88(2) . . ?
S3B C43 H43C 115(2) . . ?
H43A C43 H43C 111(3) . . ?
H43B C43 H43C 115(3) . . ?
S3A C44A H44A 109.5 . . ?
S3A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
S3A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
S3B C44B H44D 109.5 . . ?
S3B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
S3B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_D17074_sq
_database_code_depnum_ccdc_archive 'CCDC 1852227'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84 H88 F24 N8 O14 Rh2 S2, 2(C2 H6 O S) [+ solvent]'
_chemical_formula_sum            'C88 H100 F24 N8 O16 Rh2 S4'
_chemical_formula_weight         2315.81

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   14.0242(9)
_cell_length_b                   14.3859(9)
_cell_length_c                   17.8002(11)
_cell_angle_alpha                89.158(2)
_cell_angle_beta                 89.755(2)
_cell_angle_gamma                62.152(2)
_cell_volume                     3174.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      33.54

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1182
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.745
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.226
_exptl_absorpt_coefficient_mu    0.412
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6673
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microfocus source'
_diffrn_measurement_device_type  
'BRUKER D8 Venture, Bruker Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1105708
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         32.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23108
_reflns_number_gt                20294
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+2.4934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23108
_refine_ls_number_parameters     790
_refine_ls_number_restraints     1848
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.002
_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 0.40766(2) 0.06474(2) 0.49008(2) 0.01105(2) Uani 1 1 d . . . . .
F1 F 0.07221(9) 0.82056(9) 0.47820(6) 0.0377(2) Uani 1 1 d . U . . .
F2 F 0.13328(9) 0.91610(9) 0.42444(6) 0.0374(2) Uani 1 1 d . U . . .
F3 F -0.03714(9) 0.96481(9) 0.42200(7) 0.0441(3) Uani 1 1 d . U . . .
F4 F -0.1117(5) 0.9259(3) 0.1488(3) 0.0685(13) Uani 0.623(5) 1 d D U P A 1
F5 F -0.0567(3) 0.7607(3) 0.12070(19) 0.0806(13) Uani 0.623(5) 1 d D U P A 1
F6 F -0.1668(2) 0.8302(3) 0.2102(2) 0.0921(13) Uani 0.623(5) 1 d D U P A 1
F4A F -0.1423(9) 0.9349(7) 0.1700(7) 0.108(4) Uani 0.377(5) 1 d D U P A 2
F5A F -0.1183(5) 0.7861(5) 0.1553(4) 0.073(2) Uani 0.377(5) 1 d D U P A 2
F6A F -0.0265(4) 0.8393(5) 0.0926(3) 0.093(2) Uani 0.377(5) 1 d D U P A 2
F11 F 0.2143(8) 0.7459(7) 1.0481(4) 0.079(2) Uani 0.460(2) 1 d D U P B 1
F12 F 0.2809(3) 0.8209(4) 0.9725(3) 0.0802(15) Uani 0.460(2) 1 d D U P B 1
F13 F 0.1303(5) 0.9160(4) 1.0200(2) 0.0656(9) Uani 0.460(2) 1 d D U P B 1
F11A F 0.2436(12) 0.7352(9) 1.0356(6) 0.079(2) Uani 0.351(2) 1 d D U P B 2
F12A F 0.0852(4) 0.8588(3) 1.0529(2) 0.0656(9) Uani 0.351(2) 1 d D U P B 2
F13A F 0.1989(8) 0.8878(7) 0.9983(4) 0.104(3) Uani 0.351(2) 1 d D U P B 2
F11B F 0.2834(7) 0.7635(10) 1.0022(8) 0.0802(15) Uani 0.189(2) 1 d D U P B 3
F12B F 0.1482(13) 0.9208(8) 1.0014(7) 0.0656(9) Uani 0.189(2) 1 d D U P B 3
F13B F 0.1381(7) 0.7900(6) 1.0579(4) 0.0656(9) Uani 0.189(2) 1 d D U P B 3
F14 F -0.16208(9) 0.91760(9) 0.77233(7) 0.0425(3) Uani 1 1 d . U . . .
F15 F -0.04851(10) 0.94877(8) 0.71105(6) 0.0428(3) Uani 1 1 d . U . . .
F16 F -0.11889(9) 1.03368(7) 0.81253(7) 0.0417(3) Uani 1 1 d . U . . .
O1 O 0.46221(7) 0.15511(7) 0.43530(5) 0.01737(17) Uani 1 1 d . U . . .
O2 O 0.63552(7) 0.03435(7) 0.45329(6) 0.01776(17) Uani 1 1 d . U . . .
O3 O 0.35012(11) 0.53684(10) 0.37429(7) 0.0408(3) Uani 1 1 d . U . . .
O11 O 0.41717(7) 0.12916(7) 0.58842(5) 0.01669(16) Uani 1 1 d . U . . .
O12 O 0.59023(7) 0.00785(7) 0.60773(5) 0.01756(17) Uani 1 1 d . U . . .
O13 O 0.32661(10) 0.47635(9) 0.88219(7) 0.0324(3) Uani 1 1 d . U . . .
N1 N 0.45759(10) 0.44956(10) 0.27551(8) 0.0247(2) Uani 1 1 d D U . . .
H1 H 0.4625(17) 0.4507(16) 0.2273(8) 0.030 Uiso 1 1 d D U . . .
N2 N 0.29205(11) 0.58958(11) 0.25368(8) 0.0289(3) Uani 1 1 d D U . . .
H2 H 0.3022(18) 0.5682(17) 0.2077(9) 0.035 Uiso 1 1 d D U . . .
N11 N 0.30890(11) 0.40826(9) 0.77100(7) 0.0271(3) Uani 1 1 d D U . . .
H11 H 0.2766(16) 0.4249(16) 0.7289(9) 0.033 Uiso 1 1 d D U . . .
N12 N 0.18534(10) 0.57365(9) 0.80239(7) 0.0245(2) Uani 1 1 d D U . . .
H12 H 0.1540(16) 0.5737(16) 0.7625(9) 0.029 Uiso 1 1 d D U . . .
C1 C 0.56244(10) 0.12256(9) 0.42887(7) 0.0155(2) Uani 1 1 d . U . . .
C2 C 0.60018(10) 0.19487(9) 0.39117(7) 0.0162(2) Uani 1 1 d . U . . .
C3 C 0.50596(10) 0.28900(10) 0.35243(7) 0.0176(2) Uani 1 1 d . U . . .
H3A H 0.449100 0.328021 0.389727 0.021 Uiso 1 1 calc R U . . .
H3AB H 0.474462 0.263496 0.313155 0.021 Uiso 1 1 calc R U . . .
C4 C 0.54559(11) 0.36271(10) 0.31664(8) 0.0207(2) Uani 1 1 d . U . . .
C5 C 0.59496(12) 0.40228(11) 0.37720(9) 0.0243(3) Uani 1 1 d . U . . .
H5A H 0.621157 0.449049 0.353964 0.029 Uiso 1 1 calc R U . . .
H5AB H 0.539467 0.443094 0.414868 0.029 Uiso 1 1 calc R U . . .
C6 C 0.68900(12) 0.30819(11) 0.41571(9) 0.0240(3) Uani 1 1 d . U . . .
H6 H 0.720629 0.334212 0.455336 0.029 Uiso 1 1 calc R U . . .
C7 C 0.64846(11) 0.23587(10) 0.45213(8) 0.0209(2) Uani 1 1 d . U . . .
H7A H 0.592859 0.275166 0.490130 0.025 Uiso 1 1 calc R U . . .
H7AB H 0.708962 0.175885 0.477740 0.025 Uiso 1 1 calc R U . . .
C8 C 0.68811(11) 0.13398(10) 0.33242(8) 0.0216(2) Uani 1 1 d . U . . .
H8A H 0.749343 0.073486 0.357004 0.026 Uiso 1 1 calc R U . . .
H8AB H 0.658351 0.106627 0.293213 0.026 Uiso 1 1 calc R U . . .
C9 C 0.72746(11) 0.20746(11) 0.29637(9) 0.0246(3) Uani 1 1 d . U . . .
H9 H 0.783808 0.168005 0.258031 0.030 Uiso 1 1 calc R U . . .
C10 C 0.63254(12) 0.30149(12) 0.25816(9) 0.0252(3) Uani 1 1 d . U . . .
H10A H 0.658280 0.348317 0.234433 0.030 Uiso 1 1 calc R U . . .
H10B H 0.601610 0.276154 0.218384 0.030 Uiso 1 1 calc R U . . .
C11 C 0.77592(12) 0.24686(12) 0.35716(10) 0.0276(3) Uani 1 1 d . U . . .
H11A H 0.803064 0.293049 0.334231 0.033 Uiso 1 1 calc R U . . .
H11B H 0.837265 0.186479 0.381750 0.033 Uiso 1 1 calc R U . . .
C12 C 0.36711(12) 0.52521(11) 0.30706(9) 0.0266(3) Uani 1 1 d . U . . .
C13 C 0.19433(12) 0.67673(12) 0.26947(9) 0.0257(3) Uani 1 1 d . U . . .
C14 C 0.17515(11) 0.73408(11) 0.33510(9) 0.0244(3) Uani 1 1 d . U . . .
H14 H 0.229785 0.713170 0.372435 0.029 Uiso 1 1 calc R U . . .
C15 C 0.07587(11) 0.82209(11) 0.34602(9) 0.0241(3) Uani 1 1 d . U . . .
C16 C -0.00568(13) 0.85509(13) 0.29307(10) 0.0315(3) Uani 1 1 d . U . . .
H16 H -0.073102 0.915353 0.301063 0.038 Uiso 1 1 calc R U . . .
C17 C 0.01407(14) 0.79758(16) 0.22814(12) 0.0414(4) Uani 1 1 d . U . . .
C18 C 0.11229(14) 0.70961(15) 0.21500(12) 0.0377(4) Uani 1 1 d . U . . .
H18 H 0.123883 0.671994 0.169580 0.045 Uiso 1 1 calc R U . . .
C19 C 0.06048(13) 0.88135(12) 0.41680(10) 0.0289(3) Uani 1 1 d . U . . .
C20 C -0.0743(2) 0.8314(2) 0.17072(17) 0.0720(8) Uani 1 1 d D U . . .
C21 C 0.50464(10) 0.08907(9) 0.62579(7) 0.0142(2) Uani 1 1 d . U . . .
C22 C 0.50624(9) 0.14262(9) 0.69832(7) 0.01388(19) Uani 1 1 d . U . . .
C23 C 0.50382(11) 0.07490(10) 0.76578(7) 0.0192(2) Uani 1 1 d . U . . .
H23A H 0.438585 0.065120 0.762958 0.023 Uiso 1 1 calc R U . . .
H23B H 0.567979 0.004782 0.764568 0.023 Uiso 1 1 calc R U . . .
C24 C 0.50306(12) 0.13034(10) 0.83895(7) 0.0213(2) Uani 1 1 d . U . . .
H24 H 0.501576 0.086710 0.882756 0.026 Uiso 1 1 calc R U . . .
C25 C 0.60459(12) 0.14391(11) 0.84329(8) 0.0240(3) Uani 1 1 d . U . . .
H25A H 0.669259 0.074105 0.843022 0.029 Uiso 1 1 calc R U . . .
H25B H 0.604666 0.178977 0.890709 0.029 Uiso 1 1 calc R U . . .
C26 C 0.60844(11) 0.20997(11) 0.77637(8) 0.0216(2) Uani 1 1 d . U . . .
H26 H 0.675365 0.218047 0.779522 0.026 Uiso 1 1 calc R U . . .
C27 C 0.60913(10) 0.15517(10) 0.70298(7) 0.0183(2) Uani 1 1 d . U . . .
H27A H 0.673528 0.085245 0.701457 0.022 Uiso 1 1 calc R U . . .
H27B H 0.612251 0.197438 0.659547 0.022 Uiso 1 1 calc R U . . .
C28 C 0.40725(10) 0.25089(10) 0.70209(7) 0.0175(2) Uani 1 1 d . U . . .
H28A H 0.407554 0.294524 0.658653 0.021 Uiso 1 1 calc R U . . .
H28B H 0.341021 0.242846 0.699039 0.021 Uiso 1 1 calc R U . . .
C29 C 0.40635(11) 0.30620(10) 0.77501(7) 0.0186(2) Uani 1 1 d . U . . .
C30 C 0.40274(11) 0.23889(11) 0.84124(7) 0.0214(2) Uani 1 1 d . U . . .
H30A H 0.336640 0.230626 0.838196 0.026 Uiso 1 1 calc R U . . .
H30B H 0.401234 0.273734 0.889106 0.026 Uiso 1 1 calc R U . . .
C31 C 0.50934(12) 0.31871(10) 0.77849(8) 0.0230(3) Uani 1 1 d . U . . .
H31A H 0.511022 0.362107 0.735328 0.028 Uiso 1 1 calc R U . . .
H31B H 0.509977 0.354706 0.825321 0.028 Uiso 1 1 calc R U . . .
C32 C 0.27913(12) 0.48427(11) 0.82314(8) 0.0234(3) Uani 1 1 d . U . . .
C33 C 0.14269(11) 0.67190(10) 0.83528(7) 0.0203(2) Uani 1 1 d . U . . .
C34 C 0.18153(13) 0.69320(12) 0.90124(9) 0.0289(3) Uani 1 1 d . U . . .
H34 H 0.239370 0.638430 0.928100 0.035 Uiso 1 1 calc R U . . .
C35 C 0.13445(13) 0.79573(12) 0.92717(9) 0.0317(3) Uani 1 1 d D U . . .
C36 C 0.04959(12) 0.87816(12) 0.89023(9) 0.0269(3) Uani 1 1 d . U . . .
H36 H 0.019053 0.947808 0.908658 0.032 Uiso 1 1 calc R U . . .
C37 C 0.01098(11) 0.85507(10) 0.82538(8) 0.0214(2) Uani 1 1 d . U . . .
C38 C 0.05567(11) 0.75377(10) 0.79819(8) 0.0201(2) Uani 1 1 d . U . . .
H38 H 0.027020 0.739787 0.754031 0.024 Uiso 1 1 calc R U . . .
C39 C 0.1780(2) 0.81739(17) 0.99714(13) 0.0621(7) Uani 1 1 d D U . . .
C40 C -0.07934(13) 0.93904(11) 0.78106(10) 0.0295(3) Uani 1 1 d . U . . .
S1 S 0.21888(2) 0.19127(2) 0.47495(2) 0.01508(5) Uani 1 1 d D U . . .
O21 O 0.17931(10) 0.29869(9) 0.44273(9) 0.0382(3) Uani 1 1 d D U . . .
C41 C 0.15962(12) 0.20365(14) 0.56523(9) 0.0323(3) Uani 1 1 d D U . . .
H41A H 0.080972 0.243485 0.560706 0.048 Uiso 1 1 calc R U . . .
H41B H 0.185630 0.240712 0.598486 0.048 Uiso 1 1 calc R U . . .
H41C H 0.179617 0.133584 0.586249 0.048 Uiso 1 1 calc R U . . .
C42 C 0.15473(14) 0.12994(16) 0.42590(11) 0.0370(4) Uani 1 1 d D U . . .
H42A H 0.181736 0.116368 0.374237 0.056 Uiso 1 1 calc R U . . .
H42B H 0.076674 0.176131 0.425202 0.056 Uiso 1 1 calc R U . . .
H42C H 0.170210 0.063300 0.451048 0.056 Uiso 1 1 calc R U . . .
S2 S -0.18161(6) 0.54091(5) 0.42562(4) 0.02550(19) Uani 0.5292(16) 1 d D U P C
1
O22 O -0.1968(2) 0.48598(19) 0.35843(14) 0.0334(5) Uani 0.5292(16) 1 d D U P C
1
C43 C -0.0948(10) 0.4385(10) 0.4880(7) 0.047(3) Uani 0.5292(16) 1 d D U P C 1
H43A H -0.123107 0.388376 0.495779 0.071 Uiso 0.5292(16) 1 calc R U P C 1
H43B H -0.091200 0.468629 0.536218 0.071 Uiso 0.5292(16) 1 calc R U P C 1
H43C H -0.022489 0.402192 0.466168 0.071 Uiso 0.5292(16) 1 calc R U P C 1
C44 C -0.3001(5) 0.5844(6) 0.4819(4) 0.0308(12) Uani 0.5292(16) 1 d D U P C 1
H44A H -0.360142 0.643883 0.456687 0.046 Uiso 0.5292(16) 1 calc R U P C 1
H44B H -0.287090 0.606482 0.530925 0.046 Uiso 0.5292(16) 1 calc R U P C 1
H44C H -0.318190 0.526771 0.488863 0.046 Uiso 0.5292(16) 1 calc R U P C 1
S2A S -0.21188(11) 0.49857(12) 0.42593(5) 0.0191(3) Uani 0.364(2) 1 d D U P D 2
O22A O -0.1934(2) 0.5741(2) 0.37608(15) 0.0214(6) Uani 0.364(2) 1 d D U P D 2
C43A C -0.1109(11) 0.4573(11) 0.4973(7) 0.031(2) Uani 0.364(2) 1 d D U P D 2
H43D H -0.040485 0.410618 0.475552 0.047 Uiso 0.364(2) 1 calc R U P D 2
H43E H -0.127746 0.419531 0.537119 0.047 Uiso 0.364(2) 1 calc R U P D 2
H43F H -0.109006 0.518916 0.518356 0.047 Uiso 0.364(2) 1 calc R U P D 2
C44A C -0.3252(7) 0.5757(8) 0.4820(5) 0.0292(16) Uani 0.364(2) 1 d D U P D 2
H44D H -0.390492 0.604685 0.450824 0.044 Uiso 0.364(2) 1 calc R U P D 2
H44E H -0.316405 0.633324 0.503883 0.044 Uiso 0.364(2) 1 calc R U P D 2
H44F H -0.331579 0.531812 0.522302 0.044 Uiso 0.364(2) 1 calc R U P D 2
S2B S -0.1700(5) 0.4506(5) 0.4241(2) 0.0279(10) Uani 0.107(2) 1 d D U P E 3
O22B O -0.1540(10) 0.4975(10) 0.3510(5) 0.027(2) Uani 0.107(2) 1 d D U P E 3
C43B C -0.078(2) 0.452(3) 0.4905(14) 0.026(5) Uani 0.107(2) 1 d D U P E 3
H43G H -0.066222 0.399634 0.530371 0.039 Uiso 0.107(2) 1 calc R U P E 3
H43H H -0.106346 0.521610 0.512354 0.039 Uiso 0.107(2) 1 calc R U P E 3
H43I H -0.008776 0.433878 0.465749 0.039 Uiso 0.107(2) 1 calc R U P E 3
C44B C -0.2905(14) 0.5488(16) 0.4650(11) 0.027(3) Uani 0.107(2) 1 d D U P E 3
H44G H -0.286318 0.614755 0.467999 0.041 Uiso 0.107(2) 1 calc R U P E 3
H44H H -0.299003 0.525914 0.515558 0.041 Uiso 0.107(2) 1 calc R U P E 3
H44I H -0.352468 0.559739 0.433868 0.041 Uiso 0.107(2) 1 calc R U P E 3


_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 O11 2.0264(9) . ?
Rh1 O1 2.0277(9) . ?
Rh1 O12 2.0363(9) 2_656 ?
Rh1 O2 2.0429(9) 2_656 ?
Rh1 Rh1 2.4051(2) 2_656 ?
Rh1 S1 2.4257(3) . ?
F1 C19 1.3511(19) . ?
F2 C19 1.3381(19) . ?
F3 C19 1.3383(18) . ?
F4 C20 1.264(5) . ?
F5 C20 1.296(4) . ?
F6 C20 1.480(4) . ?
F4A C20 1.341(9) . ?
F5A C20 1.123(5) . ?
F6A C20 1.567(6) . ?
F11 C39 1.275(7) . ?
F12 C39 1.530(5) . ?
F13 C39 1.324(4) . ?
F11A C39 1.296(9) . ?
F12A C39 1.522(5) . ?
F13A C39 1.179(6) . ?
F11B C39 1.312(8) . ?
F12B C39 1.348(10) . ?
F13B C39 1.351(8) . ?
F14 C40 1.343(2) . ?
F15 C40 1.344(2) . ?
F16 C40 1.3376(17) . ?
O1 C1 1.2623(15) . ?
O2 C1 1.2737(14) . ?
O3 C12 1.218(2) . ?
O11 C21 1.2706(14) . ?
O12 C21 1.2676(14) . ?
O13 C32 1.2219(18) . ?
N1 C12 1.353(2) . ?
N1 C4 1.4698(18) . ?
N1 H1 0.861(15) . ?
N2 C13 1.390(2) . ?
N2 C12 1.393(2) . ?
N2 H2 0.866(15) . ?
N11 C32 1.3533(17) . ?
N11 C29 1.4669(17) . ?
N11 H11 0.848(15) . ?
N12 C32 1.3892(17) . ?
N12 C33 1.3891(17) . ?
N12 H12 0.837(15) . ?
C1 C2 1.5177(17) . ?
C2 C3 1.5375(17) . ?
C2 C7 1.5433(19) . ?
C2 C8 1.5455(18) . ?
C3 C4 1.5384(18) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.536(2) . ?
C4 C10 1.536(2) . ?
C5 C6 1.534(2) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.5349(19) . ?
C6 C11 1.537(2) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.535(2) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C11 1.529(2) . ?
C9 C10 1.537(2) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.391(2) . ?
C13 C18 1.405(2) . ?
C14 C15 1.392(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(2) . ?
C15 C19 1.489(2) . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 C20 1.501(3) . ?
C18 H18 0.9500 . ?
C21 C22 1.5187(16) . ?
C22 C28 1.5296(16) . ?
C22 C27 1.5383(18) . ?
C22 C23 1.5454(17) . ?
C23 C24 1.5347(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(2) . ?
C24 C30 1.5389(19) . ?
C24 H24 1.0000 . ?
C25 C26 1.529(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.5330(19) . ?
C26 C27 1.5334(18) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.5292(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.5303(19) . ?
C29 C31 1.538(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 C34 1.393(2) . ?
C33 C38 1.3977(18) . ?
C34 C35 1.390(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(2) . ?
C35 C39 1.489(2) . ?
C36 C37 1.386(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3841(18) . ?
C37 C40 1.496(2) . ?
C38 H38 0.9500 . ?
S1 O21 1.4834(11) . ?
S1 C42 1.7666(15) . ?
S1 C41 1.7786(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S2 O22 1.512(2) . ?
S2 C43 1.781(9) . ?
S2 C44 1.786(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
S2A O22A 1.506(3) . ?
S2A C44A 1.767(7) . ?
S2A C43A 1.783(11) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
S2B O22B 1.521(10) . ?
S2B C43B 1.763(14) . ?
S2B C44B 1.781(13) . ?
C43B H43G 0.9800 . ?
C43B H43H 0.9800 . ?
C43B H43I 0.9800 . ?
C44B H44G 0.9800 . ?
C44B H44H 0.9800 . ?
C44B H44I 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
O11 Rh1 O1 89.48(4) . . ?
O11 Rh1 O12 175.77(4) . 2_656 ?
O1 Rh1 O12 90.23(4) . 2_656 ?
O11 Rh1 O2 90.21(4) . 2_656 ?
O1 Rh1 O2 175.70(4) . 2_656 ?
O12 Rh1 O2 89.77(4) 2_656 2_656 ?
O11 Rh1 Rh1 87.42(3) . 2_656 ?
O1 Rh1 Rh1 88.28(3) . 2_656 ?
O12 Rh1 Rh1 88.36(3) 2_656 2_656 ?
O2 Rh1 Rh1 87.43(3) 2_656 2_656 ?
O11 Rh1 S1 91.72(3) . . ?
O1 Rh1 S1 94.37(3) . . ?
O12 Rh1 S1 92.51(3) 2_656 . ?
O2 Rh1 S1 89.92(3) 2_656 . ?
Rh1 Rh1 S1 177.206(10) 2_656 . ?
C1 O1 Rh1 119.56(8) . . ?
C1 O2 Rh1 119.43(8) . 2_656 ?
C21 O11 Rh1 120.13(8) . . ?
C21 O12 Rh1 118.70(8) . 2_656 ?
C12 N1 C4 125.19(13) . . ?
C12 N1 H1 117.3(14) . . ?
C4 N1 H1 117.4(14) . . ?
C13 N2 C12 125.27(15) . . ?
C13 N2 H2 116.7(15) . . ?
C12 N2 H2 117.2(15) . . ?
C32 N11 C29 125.01(12) . . ?
C32 N11 H11 117.6(15) . . ?
C29 N11 H11 116.2(15) . . ?
C32 N12 C33 127.00(12) . . ?
C32 N12 H12 119.3(14) . . ?
C33 N12 H12 113.1(14) . . ?
O1 C1 O2 125.29(11) . . ?
O1 C1 C2 118.01(10) . . ?
O2 C1 C2 116.68(11) . . ?
C1 C2 C3 111.18(10) . . ?
C1 C2 C7 108.16(10) . . ?
C3 C2 C7 109.00(10) . . ?
C1 C2 C8 110.27(10) . . ?
C3 C2 C8 109.24(11) . . ?
C7 C2 C8 108.93(11) . . ?
C2 C3 C4 110.20(10) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3AB 109.6 . . ?
C4 C3 H3AB 109.6 . . ?
H3A C3 H3AB 108.1 . . ?
N1 C4 C5 112.15(11) . . ?
N1 C4 C10 106.25(11) . . ?
C5 C4 C10 108.80(12) . . ?
N1 C4 C3 110.63(11) . . ?
C5 C4 C3 109.91(11) . . ?
C10 C4 C3 108.97(11) . . ?
C6 C5 C4 109.51(11) . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5AB 109.8 . . ?
C4 C5 H5AB 109.8 . . ?
H5A C5 H5AB 108.2 . . ?
C5 C6 C7 109.86(11) . . ?
C5 C6 C11 109.39(13) . . ?
C7 C6 C11 109.70(12) . . ?
C5 C6 H6 109.3 . . ?
C7 C6 H6 109.3 . . ?
C11 C6 H6 109.3 . . ?
C6 C7 C2 109.55(11) . . ?
C6 C7 H7A 109.8 . . ?
C2 C7 H7A 109.8 . . ?
C6 C7 H7AB 109.8 . . ?
C2 C7 H7AB 109.8 . . ?
H7A C7 H7AB 108.2 . . ?
C9 C8 C2 109.58(11) . . ?
C9 C8 H8A 109.8 . . ?
C2 C8 H8A 109.8 . . ?
C9 C8 H8AB 109.8 . . ?
C2 C8 H8AB 109.8 . . ?
H8A C8 H8AB 108.2 . . ?
C11 C9 C8 109.24(12) . . ?
C11 C9 C10 109.62(12) . . ?
C8 C9 C10 109.87(12) . . ?
C11 C9 H9 109.4 . . ?
C8 C9 H9 109.4 . . ?
C10 C9 H9 109.4 . . ?
C4 C10 C9 109.75(12) . . ?
C4 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C4 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C9 C11 C6 109.30(12) . . ?
C9 C11 H11A 109.8 . . ?
C6 C11 H11A 109.8 . . ?
C9 C11 H11B 109.8 . . ?
C6 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
O3 C12 N1 125.18(14) . . ?
O3 C12 N2 122.33(15) . . ?
N1 C12 N2 112.48(14) . . ?
N2 C13 C14 123.37(14) . . ?
N2 C13 C18 117.74(16) . . ?
C14 C13 C18 118.86(15) . . ?
C13 C14 C15 119.97(13) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 121.79(16) . . ?
C16 C15 C19 120.59(14) . . ?
C14 C15 C19 117.62(13) . . ?
C17 C16 C15 117.82(15) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C16 C17 C18 122.10(15) . . ?
C16 C17 C20 118.41(18) . . ?
C18 C17 C20 119.48(19) . . ?
C17 C18 C13 119.45(17) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
F3 C19 F2 107.19(13) . . ?
F3 C19 F1 106.41(14) . . ?
F2 C19 F1 105.66(13) . . ?
F3 C19 C15 113.21(13) . . ?
F2 C19 C15 112.10(14) . . ?
F1 C19 C15 111.79(13) . . ?
F4 C20 F5 118.0(4) . . ?
F5A C20 F4A 110.3(7) . . ?
F4 C20 F6 103.1(4) . . ?
F5 C20 F6 99.6(3) . . ?
F5A C20 C17 125.4(3) . . ?
F4 C20 C17 114.5(4) . . ?
F5 C20 C17 113.2(2) . . ?
F4A C20 C17 114.1(6) . . ?
F6 C20 C17 105.7(2) . . ?
F5A C20 F6A 100.7(5) . . ?
F4A C20 F6A 91.7(6) . . ?
C17 C20 F6A 108.0(2) . . ?
O12 C21 O11 125.38(11) . . ?
O12 C21 C22 117.46(10) . . ?
O11 C21 C22 117.16(10) . . ?
C21 C22 C28 110.01(9) . . ?
C21 C22 C27 110.34(10) . . ?
C28 C22 C27 109.40(10) . . ?
C21 C22 C23 109.19(10) . . ?
C28 C22 C23 108.84(10) . . ?
C27 C22 C23 109.04(10) . . ?
C24 C23 C22 109.07(10) . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C23 109.52(11) . . ?
C25 C24 C30 109.46(12) . . ?
C23 C24 C30 109.90(11) . . ?
C25 C24 H24 109.3 . . ?
C23 C24 H24 109.3 . . ?
C30 C24 H24 109.3 . . ?
C24 C25 C26 109.98(11) . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C31 109.16(12) . . ?
C25 C26 C27 109.60(11) . . ?
C31 C26 C27 109.89(11) . . ?
C25 C26 H26 109.4 . . ?
C31 C26 H26 109.4 . . ?
C27 C26 H26 109.4 . . ?
C26 C27 C22 109.30(10) . . ?
C26 C27 H27A 109.8 . . ?
C22 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
C22 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C29 C28 C22 111.09(10) . . ?
C29 C28 H28A 109.4 . . ?
C22 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C22 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N11 C29 C28 105.40(10) . . ?
N11 C29 C30 111.81(11) . . ?
C28 C29 C30 108.50(11) . . ?
N11 C29 C31 111.79(11) . . ?
C28 C29 C31 108.68(11) . . ?
C30 C29 C31 110.44(11) . . ?
C29 C30 C24 109.19(11) . . ?
C29 C30 H30A 109.8 . . ?
C24 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C24 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C26 C31 C29 109.40(11) . . ?
C26 C31 H31A 109.8 . . ?
C29 C31 H31A 109.8 . . ?
C26 C31 H31B 109.8 . . ?
C29 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
O13 C32 N11 125.13(13) . . ?
O13 C32 N12 123.10(12) . . ?
N11 C32 N12 111.76(12) . . ?
N12 C33 C34 124.42(12) . . ?
N12 C33 C38 116.56(12) . . ?
C34 C33 C38 119.01(12) . . ?
C35 C34 C33 119.05(14) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 122.64(14) . . ?
C36 C35 C39 119.01(14) . . ?
C34 C35 C39 118.35(15) . . ?
C35 C36 C37 117.44(13) . . ?
C35 C36 H36 121.3 . . ?
C37 C36 H36 121.3 . . ?
C38 C37 C36 121.41(13) . . ?
C38 C37 C40 117.25(13) . . ?
C36 C37 C40 121.33(13) . . ?
C37 C38 C33 120.42(13) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
F13A C39 F11A 114.3(10) . . ?
F11 C39 F13 116.8(5) . . ?
F11B C39 F12B 109.3(9) . . ?
F11B C39 F13B 106.4(8) . . ?
F12B C39 F13B 107.9(7) . . ?
F13A C39 C35 119.8(4) . . ?
F11 C39 C35 118.0(6) . . ?
F11A C39 C35 115.5(8) . . ?
F11B C39 C35 112.9(5) . . ?
F13 C39 C35 116.3(3) . . ?
F12B C39 C35 110.2(6) . . ?
F13B C39 C35 109.9(4) . . ?
F13A C39 F12A 98.8(5) . . ?
F11A C39 F12A 97.6(6) . . ?
C35 C39 F12A 105.8(2) . . ?
F11 C39 F12 101.4(6) . . ?
F13 C39 F12 93.9(4) . . ?
C35 C39 F12 104.8(2) . . ?
F16 C40 F14 107.14(13) . . ?
F16 C40 F15 107.10(14) . . ?
F14 C40 F15 105.37(14) . . ?
F16 C40 C37 112.93(13) . . ?
F14 C40 C37 112.02(13) . . ?
F15 C40 C37 111.82(13) . . ?
O21 S1 C42 107.59(9) . . ?
O21 S1 C41 107.61(8) . . ?
C42 S1 C41 100.48(9) . . ?
O21 S1 Rh1 124.52(5) . . ?
C42 S1 Rh1 108.05(6) . . ?
C41 S1 Rh1 106.01(5) . . ?
S1 C41 H41A 109.5 . . ?
S1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S1 C42 H42A 109.5 . . ?
S1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O22 S2 C43 105.5(5) . . ?
O22 S2 C44 107.3(2) . . ?
C43 S2 C44 96.3(5) . . ?
S2 C43 H43A 109.5 . . ?
S2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S2 C44 H44A 109.5 . . ?
S2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
S2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O22A S2A C44A 106.5(3) . . ?
O22A S2A C43A 105.9(5) . . ?
C44A S2A C43A 98.4(6) . . ?
S2A C43A H43D 109.5 . . ?
S2A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
S2A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
S2A C44A H44D 109.5 . . ?
S2A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
S2A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
O22B S2B C43B 107.9(12) . . ?
O22B S2B C44B 106.5(9) . . ?
C43B S2B C44B 98.1(11) . . ?
S2B C43B H43G 109.5 . . ?
S2B C43B H43H 109.5 . . ?
H43G C43B H43H 109.5 . . ?
S2B C43B H43I 109.5 . . ?
H43G C43B H43I 109.5 . . ?
H43H C43B H43I 109.5 . . ?
S2B C44B H44G 109.5 . . ?
S2B C44B H44H 109.5 . . ?
H44G C44B H44H 109.5 . . ?
S2B C44B H44I 109.5 . . ?
H44G C44B H44I 109.5 . . ?
H44H C44B H44I 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H11 S2 0.848(15) 2.994(15) 3.8378(15) 173.4(19) 2_566
N11 H11 O22 0.848(15) 1.983(16) 2.790(3) 159(2) 2_566
N11 H11 S2A 0.848(15) 2.938(16) 3.7595(16) 163.6(19) 2_566
N11 H11 O22A 0.848(15) 2.204(16) 3.029(3) 164(2) 2_566
N11 H11 O22B 0.848(15) 2.100(19) 2.911(10) 160(2) 2_566
N12 H12 O22 0.837(15) 2.300(18) 2.983(3) 139.0(18) 2_566
N12 H12 O22B 0.837(15) 2.28(2) 3.034(11) 150.5(19) 2_566

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.072



