# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ag_igl0315a_0m
_database_code_depnum_ccdc_archive 'CCDC 1813613'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-02-20 downloaded from the CCDC.
;

_vrf_PLAT430_ag_igl0315a_0m      
;
PROBLEM: Short Inter D...A Contact O9..N1.. 2.86 Ang. 
      
RESPONSE: This short distance is due to an electrostatic interaction
between a partially positive charged N with a partially negative charged
O atom. 
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23.50 H22 Ag0.50 F4.50 N3 O4.50 S1.50'
_chemical_formula_weight         605.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.6473 0.7167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7028(4)
_cell_length_b                   13.7482(5)
_cell_length_c                   15.9733(6)
_cell_angle_alpha                98.759(2)
_cell_angle_beta                 112.6170(10)
_cell_angle_gamma                91.3000(10)
_cell_volume                     2534.91(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.99

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.5608
_diffrn_radiation_type           AgK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29523
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         22.05
_reflns_number_total             12400
_reflns_number_gt                10183
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12400
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.947665(15) 0.774354(15) 0.751175(14) 0.01516(8) Uani 1 1 d . . .
N1 N 1.20758(17) 0.81088(17) 0.85358(16) 0.0168(4) Uani 1 1 d . . .
N2 N 1.30276(18) 0.77667(17) 0.91215(16) 0.0178(5) Uani 1 1 d . . .
N3 N 1.16204(16) 0.66218(16) 0.85613(15) 0.0128(4) Uani 1 1 d . . .
N4 N 0.74492(17) 0.84320(16) 0.79315(15) 0.0135(4) Uani 1 1 d . . .
N5 N 0.66396(17) 0.90939(16) 0.78068(15) 0.0150(4) Uani 1 1 d . . .
N6 N 0.73747(16) 0.90507(16) 0.67782(15) 0.0133(4) Uani 1 1 d . . .
C1 C 1.1177(2) 0.74522(19) 0.81652(18) 0.0149(5) Uani 1 1 d . . .
C2 C 1.2274(2) 0.9166(2) 0.8529(2) 0.0279(7) Uani 1 1 d . . .
H2A H 1.1866 0.9576 0.8851 0.033 Uiso 1 1 calc R . .
H2B H 1.2031 0.9299 0.7892 0.033 Uiso 1 1 calc R . .
C3 C 1.3571(2) 0.9354(2) 0.9048(2) 0.0260(6) Uani 1 1 d . . .
H3A H 1.3948 0.9348 0.8608 0.031 Uiso 1 1 calc R . .
H3B H 1.3770 1.0006 0.9458 0.031 Uiso 1 1 calc R . .
C4 C 1.3969(2) 0.8534(2) 0.9615(2) 0.0246(6) Uani 1 1 d . . .
H4A H 1.4702 0.8311 0.9609 0.030 Uiso 1 1 calc R . .
H4B H 1.4053 0.8747 1.0259 0.030 Uiso 1 1 calc R . .
C5 C 1.2762(2) 0.6845(2) 0.91639(18) 0.0150(5) Uani 1 1 d . . .
C6 C 1.3383(2) 0.6164(2) 0.96601(18) 0.0169(5) Uani 1 1 d . . .
H6 H 1.4151 0.6332 1.0090 0.020 Uiso 1 1 calc R . .
C7 C 1.2850(2) 0.5228(2) 0.95092(18) 0.0161(5) Uani 1 1 d . . .
C8 C 1.1679(2) 0.4982(2) 0.88477(17) 0.0146(5) Uani 1 1 d . . .
C9 C 1.1056(2) 0.57073(19) 0.83886(17) 0.0131(5) Uani 1 1 d . . .
C10 C 1.3436(2) 0.4468(2) 0.99718(19) 0.0201(6) Uani 1 1 d . . .
H10 H 1.4194 0.4616 1.0425 0.024 Uiso 1 1 calc R . .
C11 C 1.2926(2) 0.3539(2) 0.9773(2) 0.0226(6) Uani 1 1 d . . .
H11 H 1.3340 0.3042 1.0079 0.027 Uiso 1 1 calc R . .
C12 C 1.1778(2) 0.3291(2) 0.9114(2) 0.0227(6) Uani 1 1 d . . .
H12 H 1.1438 0.2633 0.8982 0.027 Uiso 1 1 calc R . .
C13 C 1.1170(2) 0.3997(2) 0.86746(19) 0.0184(5) Uani 1 1 d . . .
H13 H 1.0400 0.3832 0.8249 0.022 Uiso 1 1 calc R . .
C14 C 0.98492(19) 0.55309(19) 0.77114(17) 0.0129(5) Uani 1 1 d . . .
C15 C 0.9612(2) 0.5340(2) 0.67714(18) 0.0167(5) Uani 1 1 d . . .
C16 C 0.8476(2) 0.5116(2) 0.61499(19) 0.0211(6) Uani 1 1 d . . .
H16 H 0.8307 0.4987 0.5508 0.025 Uiso 1 1 calc R . .
C17 C 0.7586(2) 0.5079(2) 0.6450(2) 0.0242(6) Uani 1 1 d . . .
C18 C 0.7839(2) 0.5298(2) 0.7393(2) 0.0216(6) Uani 1 1 d . . .
H18 H 0.7231 0.5297 0.7600 0.026 Uiso 1 1 calc R . .
C19 C 0.8959(2) 0.5518(2) 0.80361(19) 0.0163(5) Uani 1 1 d . . .
C20 C 1.0575(2) 0.5351(2) 0.6437(2) 0.0242(6) Uani 1 1 d . . .
H20A H 1.0979 0.6014 0.6625 0.036 Uiso 1 1 calc R . .
H20B H 1.0260 0.5174 0.5764 0.036 Uiso 1 1 calc R . .
H20C H 1.1110 0.4873 0.6706 0.036 Uiso 1 1 calc R . .
C21 C 0.6364(3) 0.4807(3) 0.5772(2) 0.0386(9) Uani 1 1 d . . .
H21A H 0.6351 0.4589 0.5154 0.058 Uiso 1 1 calc R . .
H21B H 0.5924 0.5384 0.5769 0.058 Uiso 1 1 calc R . .
H21C H 0.6022 0.4270 0.5952 0.058 Uiso 1 1 calc R . .
C22 C 0.9205(2) 0.5722(2) 0.9048(2) 0.0228(6) Uani 1 1 d . . .
H22A H 0.8482 0.5723 0.9135 0.034 Uiso 1 1 calc R . .
H22B H 0.9641 0.6368 0.9325 0.034 Uiso 1 1 calc R . .
H22C H 0.9652 0.5208 0.9345 0.034 Uiso 1 1 calc R . .
C23 C 0.7935(2) 0.83715(19) 0.73431(18) 0.0137(5) Uani 1 1 d . . .
C24 C 0.7606(2) 0.8005(2) 0.87606(19) 0.0174(5) Uani 1 1 d . . .
H24A H 0.8412 0.7873 0.9087 0.021 Uiso 1 1 calc R . .
H24B H 0.7103 0.7389 0.8610 0.021 Uiso 1 1 calc R . .
C25 C 0.7252(3) 0.8845(2) 0.9323(2) 0.0220(6) Uani 1 1 d . . .
H25A H 0.6943 0.8582 0.9734 0.026 Uiso 1 1 calc R . .
H25B H 0.7913 0.9332 0.9701 0.026 Uiso 1 1 calc R . .
C26 C 0.6327(2) 0.9319(2) 0.8603(2) 0.0209(6) Uani 1 1 d . . .
H26A H 0.5551 0.9018 0.8468 0.025 Uiso 1 1 calc R . .
H26B H 0.6363 1.0041 0.8806 0.025 Uiso 1 1 calc R . .
C27 C 0.6607(2) 0.95228(19) 0.70985(18) 0.0137(5) Uani 1 1 d . . .
C28 C 0.6037(2) 1.02962(19) 0.67272(18) 0.0149(5) Uani 1 1 d . . .
H28 H 0.5537 1.0629 0.6965 0.018 Uiso 1 1 calc R . .
C29 C 0.6225(2) 1.05676(19) 0.59907(18) 0.0148(5) Uani 1 1 d . . .
C30 C 0.6956(2) 1.0028(2) 0.56118(18) 0.0151(5) Uani 1 1 d . . .
C31 C 0.7562(2) 0.92870(19) 0.60451(17) 0.0136(5) Uani 1 1 d . . .
C32 C 0.5711(2) 1.1387(2) 0.55843(19) 0.0194(5) Uani 1 1 d . . .
H32 H 0.5263 1.1774 0.5840 0.023 Uiso 1 1 calc R . .
C33 C 0.5857(2) 1.1616(2) 0.4836(2) 0.0238(6) Uani 1 1 d . . .
H33 H 0.5518 1.2169 0.4582 0.029 Uiso 1 1 calc R . .
C34 C 0.6511(2) 1.1041(2) 0.4426(2) 0.0220(6) Uani 1 1 d . . .
H34 H 0.6568 1.1191 0.3883 0.026 Uiso 1 1 calc R . .
C35 C 0.7052(2) 1.0280(2) 0.48083(19) 0.0193(5) Uani 1 1 d . . .
H35 H 0.7498 0.9910 0.4537 0.023 Uiso 1 1 calc R . .
C36 C 0.8437(2) 0.8763(2) 0.57845(18) 0.0160(5) Uani 1 1 d . . .
C37 C 0.9506(2) 0.9285(2) 0.60128(19) 0.0184(5) Uani 1 1 d . . .
C38 C 1.0320(2) 0.8793(2) 0.5767(2) 0.0232(6) Uani 1 1 d . . .
H38 H 1.1050 0.9128 0.5922 0.028 Uiso 1 1 calc R . .
C39 C 1.0084(2) 0.7814(2) 0.5296(2) 0.0226(6) Uani 1 1 d . . .
C40 C 0.9028(2) 0.7324(2) 0.5096(2) 0.0203(6) Uani 1 1 d . . .
H40 H 0.8868 0.6660 0.4782 0.024 Uiso 1 1 calc R . .
C41 C 0.8191(2) 0.7780(2) 0.53444(18) 0.0166(5) Uani 1 1 d . . .
C42 C 0.9796(2) 1.0336(2) 0.6526(2) 0.0251(6) Uani 1 1 d . . .
H42A H 1.0614 1.0521 0.6714 0.038 Uiso 1 1 calc R . .
H42B H 0.9612 1.0390 0.7073 0.038 Uiso 1 1 calc R . .
H42C H 0.9348 1.0779 0.6124 0.038 Uiso 1 1 calc R . .
C43 C 1.0969(3) 0.7302(3) 0.5017(3) 0.0330(7) Uani 1 1 d . . .
H43A H 1.1618 0.7201 0.5569 0.049 Uiso 1 1 calc R . .
H43B H 1.1235 0.7712 0.4674 0.049 Uiso 1 1 calc R . .
H43C H 1.0627 0.6661 0.4627 0.049 Uiso 1 1 calc R . .
C44 C 0.7066(2) 0.7201(2) 0.5143(2) 0.0208(6) Uani 1 1 d . . .
H44A H 0.7083 0.6989 0.5706 0.031 Uiso 1 1 calc R . .
H44B H 0.6952 0.6619 0.4668 0.031 Uiso 1 1 calc R . .
H44C H 0.6437 0.7620 0.4924 0.031 Uiso 1 1 calc R . .
S1 S 0.35840(6) 0.13123(6) 0.79151(5) 0.02170(15) Uani 1 1 d . . .
F1 F 0.2621(3) 0.2868(2) 0.72948(19) 0.0669(8) Uani 1 1 d . . .
F2 F 0.4362(3) 0.31709(19) 0.82378(19) 0.0650(8) Uani 1 1 d . . .
F3 F 0.3960(2) 0.2425(2) 0.68558(18) 0.0609(7) Uani 1 1 d . . .
O1 O 0.47250(18) 0.10340(19) 0.80962(17) 0.0349(6) Uani 1 1 d . . .
O2 O 0.2706(2) 0.0707(2) 0.71382(19) 0.0463(7) Uani 1 1 d . . .
O3 O 0.3323(2) 0.15433(18) 0.87194(17) 0.0353(6) Uani 1 1 d . . .
C45 C 0.3626(3) 0.2502(3) 0.7558(2) 0.0369(8) Uani 1 1 d . . .
S2 S 0.43333(6) 0.69132(6) 0.74782(5) 0.02611(17) Uani 1 1 d . . .
F4 F 0.34620(18) 0.52793(17) 0.77007(15) 0.0411(5) Uani 1 1 d . . .
F5 F 0.4922(2) 0.50996(17) 0.7348(2) 0.0535(6) Uani 1 1 d . . .
F6 F 0.3289(2) 0.52913(19) 0.63208(16) 0.0538(6) Uani 1 1 d . . .
O4 O 0.50289(19) 0.70692(19) 0.84587(16) 0.0353(6) Uani 1 1 d . . .
O5 O 0.4937(2) 0.7097(2) 0.69123(19) 0.0467(7) Uani 1 1 d . . .
O6 O 0.3227(2) 0.7291(2) 0.72502(18) 0.0454(7) Uani 1 1 d . . .
C46 C 0.3996(3) 0.5578(2) 0.7199(2) 0.0273(6) Uani 1 1 d . . .
S3 S 0.87963(7) 0.14494(6) 0.91796(5) 0.03081(19) Uani 1 1 d . . .
F7 F 0.8628(3) 0.2515(2) 0.7921(2) 0.0751(9) Uani 1 1 d . . .
F8 F 0.70613(19) 0.22531(19) 0.80710(19) 0.0628(8) Uani 1 1 d . . .
F9 F 0.8368(2) 0.32979(18) 0.90807(19) 0.0674(8) Uani 1 1 d . . .
O7 O 0.9977(2) 0.1818(2) 0.9673(2) 0.0600(9) Uani 1 1 d . . .
O8 O 0.8596(2) 0.05930(19) 0.84893(17) 0.0379(6) Uani 1 1 d . . .
O9 O 0.8145(3) 0.1403(2) 0.9735(2) 0.0608(9) Uani 1 1 d . . .
C47 C 0.8187(3) 0.2427(3) 0.8536(3) 0.0390(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.085(2) . ?
Ag1 C23 2.096(2) . ?
N1 C1 1.319(3) . ?
N1 N2 1.359(3) . ?
N1 C2 1.472(4) . ?
N2 C5 1.322(3) . ?
N2 C4 1.459(3) . ?
N3 C9 1.368(3) . ?
N3 C5 1.393(3) . ?
N3 C1 1.413(3) . ?
N4 C23 1.302(3) . ?
N4 N5 1.366(3) . ?
N4 C24 1.475(3) . ?
N5 C27 1.341(3) . ?
N5 C26 1.465(3) . ?
N6 C31 1.364(3) . ?
N6 C27 1.395(3) . ?
N6 C23 1.409(3) . ?
C2 C3 1.528(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.526(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.381(3) . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C10 1.428(3) . ?
C7 C8 1.450(3) . ?
C8 C9 1.403(3) . ?
C8 C13 1.427(4) . ?
C9 C14 1.486(3) . ?
C10 C11 1.354(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.428(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C14 C19 1.414(3) . ?
C15 C16 1.395(3) . ?
C15 C20 1.512(4) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(4) . ?
C17 C21 1.510(4) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C22 1.503(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.536(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.533(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.380(3) . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C32 1.430(3) . ?
C29 C30 1.451(4) . ?
C30 C31 1.396(3) . ?
C30 C35 1.426(4) . ?
C31 C36 1.493(3) . ?
C32 C33 1.358(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.427(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.358(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.393(4) . ?
C36 C37 1.410(4) . ?
C37 C38 1.394(4) . ?
C37 C42 1.509(4) . ?
C38 C39 1.403(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(4) . ?
C39 C43 1.511(4) . ?
C40 C41 1.400(4) . ?
C40 H40 0.9500 . ?
C41 C44 1.515(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
S1 O2 1.433(3) . ?
S1 O1 1.438(2) . ?
S1 O3 1.439(2) . ?
S1 C45 1.818(4) . ?
F1 C45 1.319(4) . ?
F2 C45 1.333(5) . ?
F3 C45 1.334(4) . ?
S2 O5 1.437(3) . ?
S2 O6 1.441(3) . ?
S2 O4 1.451(2) . ?
S2 C46 1.822(3) . ?
F4 C46 1.333(4) . ?
F5 C46 1.319(4) . ?
F6 C46 1.333(4) . ?
S3 O8 1.429(3) . ?
S3 O9 1.433(3) . ?
S3 O7 1.436(3) . ?
S3 C47 1.822(4) . ?
F7 C47 1.323(5) . ?
F8 C47 1.329(4) . ?
F9 C47 1.327(5) . ?

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
C1 Ag1 C23 158.28(11) . . ?
C1 N1 N2 113.8(2) . . ?
C1 N1 C2 134.8(2) . . ?
N2 N1 C2 111.1(2) . . ?
C5 N2 N1 108.1(2) . . ?
C5 N2 C4 137.9(2) . . ?
N1 N2 C4 113.2(2) . . ?
C9 N3 C5 122.7(2) . . ?
C9 N3 C1 127.0(2) . . ?
C5 N3 C1 110.4(2) . . ?
C23 N4 N5 114.4(2) . . ?
C23 N4 C24 135.6(2) . . ?
N5 N4 C24 109.8(2) . . ?
C27 N5 N4 107.3(2) . . ?
C27 N5 C26 137.5(2) . . ?
N4 N5 C26 112.3(2) . . ?
C31 N6 C27 122.1(2) . . ?
C31 N6 C23 127.3(2) . . ?
C27 N6 C23 110.5(2) . . ?
N1 C1 N3 101.9(2) . . ?
N1 C1 Ag1 126.38(19) . . ?
N3 C1 Ag1 129.25(17) . . ?
N1 C2 C3 102.0(2) . . ?
N1 C2 H2A 111.4 . . ?
C3 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.2 . . ?
C4 C3 C2 107.6(2) . . ?
C4 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N2 C4 C3 101.2(2) . . ?
N2 C4 H4A 111.5 . . ?
C3 C4 H4A 111.5 . . ?
N2 C4 H4B 111.5 . . ?
C3 C4 H4B 111.5 . . ?
H4A C4 H4B 109.3 . . ?
N2 C5 C6 132.5(2) . . ?
N2 C5 N3 105.8(2) . . ?
C6 C5 N3 121.7(2) . . ?
C5 C6 C7 117.7(2) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C6 C7 C10 121.6(2) . . ?
C6 C7 C8 120.4(2) . . ?
C10 C7 C8 117.9(2) . . ?
C9 C8 C13 120.7(2) . . ?
C9 C8 C7 120.2(2) . . ?
C13 C8 C7 119.1(2) . . ?
N3 C9 C8 117.1(2) . . ?
N3 C9 C14 118.7(2) . . ?
C8 C9 C14 124.1(2) . . ?
C11 C10 C7 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C7 C10 H10 119.6 . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C19 121.0(2) . . ?
C15 C14 C9 119.8(2) . . ?
C19 C14 C9 119.1(2) . . ?
C14 C15 C16 118.8(2) . . ?
C14 C15 C20 120.3(2) . . ?
C16 C15 C20 120.9(2) . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 118.9(2) . . ?
C16 C17 C21 120.9(3) . . ?
C18 C17 C21 120.2(3) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C14 118.3(2) . . ?
C18 C19 C22 120.2(2) . . ?
C14 C19 C22 121.5(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 N6 102.4(2) . . ?
N4 C23 Ag1 125.02(18) . . ?
N6 C23 Ag1 130.10(18) . . ?
N4 C24 C25 100.7(2) . . ?
N4 C24 H24A 111.6 . . ?
C25 C24 H24A 111.6 . . ?
N4 C24 H24B 111.6 . . ?
C25 C24 H24B 111.6 . . ?
H24A C24 H24B 109.4 . . ?
C26 C25 C24 104.9(2) . . ?
C26 C25 H25A 110.8 . . ?
C24 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.8 . . ?
N5 C26 C25 101.6(2) . . ?
N5 C26 H26A 111.5 . . ?
C25 C26 H26A 111.5 . . ?
N5 C26 H26B 111.5 . . ?
C25 C26 H26B 111.5 . . ?
H26A C26 H26B 109.3 . . ?
N5 C27 C28 132.5(2) . . ?
N5 C27 N6 105.3(2) . . ?
C28 C27 N6 122.1(2) . . ?
C27 C28 C29 117.1(2) . . ?
C27 C28 H28 121.5 . . ?
C29 C28 H28 121.5 . . ?
C28 C29 C32 121.2(2) . . ?
C28 C29 C30 120.8(2) . . ?
C32 C29 C30 118.0(2) . . ?
C31 C30 C35 121.4(2) . . ?
C31 C30 C29 119.6(2) . . ?
C35 C30 C29 118.9(2) . . ?
N6 C31 C30 117.9(2) . . ?
N6 C31 C36 117.6(2) . . ?
C30 C31 C36 124.4(2) . . ?
C33 C32 C29 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C29 C32 H32 119.6 . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C30 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C41 C36 C37 122.0(2) . . ?
C41 C36 C31 119.9(2) . . ?
C37 C36 C31 118.1(2) . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 C42 119.8(2) . . ?
C36 C37 C42 122.2(2) . . ?
C37 C38 C39 121.4(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 118.8(3) . . ?
C40 C39 C43 120.7(3) . . ?
C38 C39 C43 120.5(3) . . ?
C39 C40 C41 122.0(3) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C36 C41 C40 117.9(2) . . ?
C36 C41 C44 122.2(2) . . ?
C40 C41 C44 119.9(3) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 S1 O1 114.61(16) . . ?
O2 S1 O3 115.00(16) . . ?
O1 S1 O3 114.65(14) . . ?
O2 S1 C45 104.49(18) . . ?
O1 S1 C45 102.37(16) . . ?
O3 S1 C45 103.51(15) . . ?
F1 C45 F2 106.9(3) . . ?
F1 C45 F3 107.7(3) . . ?
F2 C45 F3 107.1(3) . . ?
F1 C45 S1 112.5(3) . . ?
F2 C45 S1 111.6(2) . . ?
F3 C45 S1 110.8(3) . . ?
O5 S2 O6 116.23(17) . . ?
O5 S2 O4 114.92(16) . . ?
O6 S2 O4 113.89(16) . . ?
O5 S2 C46 103.42(16) . . ?
O6 S2 C46 103.46(16) . . ?
O4 S2 C46 102.44(15) . . ?
F5 C46 F4 108.0(3) . . ?
F5 C46 F6 108.0(3) . . ?
F4 C46 F6 106.2(3) . . ?
F5 C46 S2 112.1(2) . . ?
F4 C46 S2 110.9(2) . . ?
F6 C46 S2 111.4(2) . . ?
O8 S3 O9 113.93(18) . . ?
O8 S3 O7 114.90(19) . . ?
O9 S3 O7 115.5(2) . . ?
O8 S3 C47 104.51(16) . . ?
O9 S3 C47 103.0(2) . . ?
O7 S3 C47 102.83(17) . . ?
F7 C47 F9 107.7(3) . . ?
F7 C47 F8 106.4(3) . . ?
F9 C47 F8 106.8(3) . . ?
F7 C47 S3 111.2(3) . . ?
F9 C47 S3 112.1(3) . . ?
F8 C47 S3 112.2(3) . . ?

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
C1 N1 N2 C5 -1.1(3) . . . . ?
C2 N1 N2 C5 174.0(2) . . . . ?
C1 N1 N2 C4 -172.6(2) . . . . ?
C2 N1 N2 C4 2.5(3) . . . . ?
C23 N4 N5 C27 -1.7(3) . . . . ?
C24 N4 N5 C27 174.5(2) . . . . ?
C23 N4 N5 C26 -165.7(2) . . . . ?
C24 N4 N5 C26 10.5(3) . . . . ?
N2 N1 C1 N3 -0.1(3) . . . . ?
C2 N1 C1 N3 -173.7(3) . . . . ?
N2 N1 C1 Ag1 163.37(19) . . . . ?
C2 N1 C1 Ag1 -10.2(5) . . . . ?
C9 N3 C1 N1 -177.5(2) . . . . ?
C5 N3 C1 N1 1.2(3) . . . . ?
C9 N3 C1 Ag1 19.7(4) . . . . ?
C5 N3 C1 Ag1 -161.6(2) . . . . ?
C23 Ag1 C1 N1 -57.0(4) . . . . ?
C23 Ag1 C1 N3 101.9(3) . . . . ?
C1 N1 C2 C3 -174.8(3) . . . . ?
N2 N1 C2 C3 11.5(3) . . . . ?
N1 C2 C3 C4 -20.6(3) . . . . ?
C5 N2 C4 C3 176.9(3) . . . . ?
N1 N2 C4 C3 -15.2(3) . . . . ?
C2 C3 C4 N2 21.8(3) . . . . ?
N1 N2 C5 C6 -178.3(3) . . . . ?
C4 N2 C5 C6 -10.0(6) . . . . ?
N1 N2 C5 N3 1.8(3) . . . . ?
C4 N2 C5 N3 170.1(3) . . . . ?
C9 N3 C5 N2 176.9(2) . . . . ?
C1 N3 C5 N2 -1.9(3) . . . . ?
C9 N3 C5 C6 -3.1(4) . . . . ?
C1 N3 C5 C6 178.2(2) . . . . ?
N2 C5 C6 C7 -177.0(3) . . . . ?
N3 C5 C6 C7 2.9(4) . . . . ?
C5 C6 C7 C10 178.2(3) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 C9 -3.2(4) . . . . ?
C10 C7 C8 C9 178.6(2) . . . . ?
C6 C7 C8 C13 177.0(2) . . . . ?
C10 C7 C8 C13 -1.1(4) . . . . ?
C5 N3 C9 C8 -0.1(4) . . . . ?
C1 N3 C9 C8 178.5(2) . . . . ?
C5 N3 C9 C14 -178.1(2) . . . . ?
C1 N3 C9 C14 0.5(4) . . . . ?
C13 C8 C9 N3 -177.2(2) . . . . ?
C7 C8 C9 N3 3.1(4) . . . . ?
C13 C8 C9 C14 0.7(4) . . . . ?
C7 C8 C9 C14 -179.0(2) . . . . ?
C6 C7 C10 C11 -175.8(3) . . . . ?
C8 C7 C10 C11 2.4(4) . . . . ?
C7 C10 C11 C12 -1.6(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C8 1.7(4) . . . . ?
C9 C8 C13 C12 179.4(3) . . . . ?
C7 C8 C13 C12 -0.9(4) . . . . ?
N3 C9 C14 C15 80.0(3) . . . . ?
C8 C9 C14 C15 -97.8(3) . . . . ?
N3 C9 C14 C19 -102.7(3) . . . . ?
C8 C9 C14 C19 79.5(3) . . . . ?
C19 C14 C15 C16 -1.1(4) . . . . ?
C9 C14 C15 C16 176.1(2) . . . . ?
C19 C14 C15 C20 -179.6(3) . . . . ?
C9 C14 C15 C20 -2.4(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C20 C15 C16 C17 178.3(3) . . . . ?
C15 C16 C17 C18 1.9(5) . . . . ?
C15 C16 C17 C21 -178.2(3) . . . . ?
C16 C17 C18 C19 -2.3(5) . . . . ?
C21 C17 C18 C19 177.7(3) . . . . ?
C17 C18 C19 C14 1.0(4) . . . . ?
C17 C18 C19 C22 -178.2(3) . . . . ?
C15 C14 C19 C18 0.7(4) . . . . ?
C9 C14 C19 C18 -176.5(2) . . . . ?
C15 C14 C19 C22 179.9(3) . . . . ?
C9 C14 C19 C22 2.7(4) . . . . ?
N5 N4 C23 N6 -0.8(3) . . . . ?
C24 N4 C23 N6 -175.6(3) . . . . ?
N5 N4 C23 Ag1 163.00(17) . . . . ?
C24 N4 C23 Ag1 -11.8(4) . . . . ?
C31 N6 C23 N4 179.5(2) . . . . ?
C27 N6 C23 N4 2.9(3) . . . . ?
C31 N6 C23 Ag1 16.9(4) . . . . ?
C27 N6 C23 Ag1 -159.68(19) . . . . ?
C1 Ag1 C23 N4 -46.8(4) . . . . ?
C1 Ag1 C23 N6 112.3(3) . . . . ?
C23 N4 C24 C25 148.3(3) . . . . ?
N5 N4 C24 C25 -26.7(3) . . . . ?
N4 C24 C25 C26 32.4(3) . . . . ?
C27 N5 C26 C25 -146.2(3) . . . . ?
N4 N5 C26 C25 10.9(3) . . . . ?
C24 C25 C26 N5 -26.8(3) . . . . ?
N4 N5 C27 C28 -173.2(3) . . . . ?
C26 N5 C27 C28 -15.4(5) . . . . ?
N4 N5 C27 N6 3.3(3) . . . . ?
C26 N5 C27 N6 161.2(3) . . . . ?
C31 N6 C27 N5 179.3(2) . . . . ?
C23 N6 C27 N5 -4.0(3) . . . . ?
C31 N6 C27 C28 -3.7(4) . . . . ?
C23 N6 C27 C28 173.0(2) . . . . ?
N5 C27 C28 C29 178.4(3) . . . . ?
N6 C27 C28 C29 2.3(4) . . . . ?
C27 C28 C29 C32 -177.3(2) . . . . ?
C27 C28 C29 C30 2.4(4) . . . . ?
C28 C29 C30 C31 -6.0(4) . . . . ?
C32 C29 C30 C31 173.8(2) . . . . ?
C28 C29 C30 C35 174.9(2) . . . . ?
C32 C29 C30 C35 -5.4(4) . . . . ?
C27 N6 C31 C30 0.0(4) . . . . ?
C23 N6 C31 C30 -176.2(2) . . . . ?
C27 N6 C31 C36 177.6(2) . . . . ?
C23 N6 C31 C36 1.4(4) . . . . ?
C35 C30 C31 N6 -176.3(2) . . . . ?
C29 C30 C31 N6 4.6(4) . . . . ?
C35 C30 C31 C36 6.3(4) . . . . ?
C29 C30 C31 C36 -172.8(2) . . . . ?
C28 C29 C32 C33 -176.8(3) . . . . ?
C30 C29 C32 C33 3.4(4) . . . . ?
C29 C32 C33 C34 1.0(4) . . . . ?
C32 C33 C34 C35 -3.5(4) . . . . ?
C33 C34 C35 C30 1.4(4) . . . . ?
C31 C30 C35 C34 -176.1(3) . . . . ?
C29 C30 C35 C34 3.0(4) . . . . ?
N6 C31 C36 C41 74.0(3) . . . . ?
C30 C31 C36 C41 -108.6(3) . . . . ?
N6 C31 C36 C37 -104.8(3) . . . . ?
C30 C31 C36 C37 72.6(3) . . . . ?
C41 C36 C37 C38 1.3(4) . . . . ?
C31 C36 C37 C38 -179.9(2) . . . . ?
C41 C36 C37 C42 -177.3(3) . . . . ?
C31 C36 C37 C42 1.5(4) . . . . ?
C36 C37 C38 C39 0.9(4) . . . . ?
C42 C37 C38 C39 179.5(3) . . . . ?
C37 C38 C39 C40 -1.8(4) . . . . ?
C37 C38 C39 C43 178.6(3) . . . . ?
C38 C39 C40 C41 0.5(4) . . . . ?
C43 C39 C40 C41 -179.8(3) . . . . ?
C37 C36 C41 C40 -2.5(4) . . . . ?
C31 C36 C41 C40 178.8(2) . . . . ?
C37 C36 C41 C44 176.7(2) . . . . ?
C31 C36 C41 C44 -2.0(4) . . . . ?
C39 C40 C41 C36 1.6(4) . . . . ?
C39 C40 C41 C44 -177.6(3) . . . . ?
O2 S1 C45 F1 55.9(3) . . . . ?
O1 S1 C45 F1 175.7(3) . . . . ?
O3 S1 C45 F1 -64.8(3) . . . . ?
O2 S1 C45 F2 176.1(3) . . . . ?
O1 S1 C45 F2 -64.1(3) . . . . ?
O3 S1 C45 F2 55.4(3) . . . . ?
O2 S1 C45 F3 -64.6(3) . . . . ?
O1 S1 C45 F3 55.2(3) . . . . ?
O3 S1 C45 F3 174.6(3) . . . . ?
O5 S2 C46 F5 57.0(3) . . . . ?
O6 S2 C46 F5 178.6(2) . . . . ?
O4 S2 C46 F5 -62.8(3) . . . . ?
O5 S2 C46 F4 177.7(2) . . . . ?
O6 S2 C46 F4 -60.6(3) . . . . ?
O4 S2 C46 F4 58.0(2) . . . . ?
O5 S2 C46 F6 -64.2(3) . . . . ?
O6 S2 C46 F6 57.5(3) . . . . ?
O4 S2 C46 F6 176.1(2) . . . . ?
O8 S3 C47 F7 -55.3(3) . . . . ?
O9 S3 C47 F7 -174.6(3) . . . . ?
O7 S3 C47 F7 65.0(3) . . . . ?
O8 S3 C47 F9 -176.0(3) . . . . ?
O9 S3 C47 F9 64.7(3) . . . . ?
O7 S3 C47 F9 -55.7(3) . . . . ?
O8 S3 C47 F8 63.8(3) . . . . ?
O9 S3 C47 F8 -55.5(3) . . . . ?
O7 S3 C47 F8 -175.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        22.05
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.093

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.027 0.250 0.694 8 0 ' '
2 0.972 0.750 0.305 8 0 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_ag_igl4517a_0m
_database_code_depnum_ccdc_archive 'CCDC 1813618'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H31 Cl N3 O2 Rh'
_chemical_formula_weight         615.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -2.5280 0.5964 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2839(7)
_cell_length_b                   13.2903(12)
_cell_length_c                   14.8830(13)
_cell_angle_alpha                71.074(3)
_cell_angle_beta                 80.495(3)
_cell_angle_gamma                79.623(3)
_cell_volume                     1331.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5341
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.96

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8718
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21205
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         22.16
_reflns_number_total             6650
_reflns_number_gt                5541
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6650
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1560
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.77625(4) 0.54755(2) 0.67192(2) 0.01094(11) Uani 1 1 d . . .
Cl1 Cl 0.99157(11) 0.51483(7) 0.78540(6) 0.01104(18) Uani 1 1 d . . .
O1 O 0.5291(4) 0.5941(2) 0.5187(2) 0.0238(7) Uani 1 1 d . . .
O2 O 1.0980(5) 0.6021(3) 0.5169(2) 0.0372(9) Uani 1 1 d . . .
N1 N 0.4560(4) 0.5760(2) 0.8327(2) 0.0099(6) Uani 1 1 d . . .
N2 N 0.5097(4) 0.4129(2) 0.8355(2) 0.0103(6) Uani 1 1 d . . .
N3 N 0.3818(4) 0.4123(2) 0.9148(2) 0.0097(6) Uani 1 1 d . . .
C1 C 0.5619(5) 0.5081(3) 0.7838(3) 0.0105(7) Uani 1 1 d . . .
C2 C 0.3500(5) 0.5143(3) 0.9117(3) 0.0104(7) Uani 1 1 d . . .
C3 C 0.2232(5) 0.5615(3) 0.9729(3) 0.0126(7) Uani 1 1 d . . .
H3 H 0.1574 0.5194 1.0268 0.015 Uiso 1 1 calc R . .
C4 C 0.1980(5) 0.6719(3) 0.9517(3) 0.0120(7) Uani 1 1 d . . .
C5 C 0.0581(5) 0.7266(3) 1.0055(3) 0.0139(7) Uani 1 1 d . . .
H5 H -0.0149 0.6870 1.0579 0.017 Uiso 1 1 calc R . .
C6 C 0.0305(5) 0.8354(3) 0.9813(3) 0.0158(8) Uani 1 1 d . . .
H6 H -0.0615 0.8698 1.0167 0.019 Uiso 1 1 calc R . .
C7 C 0.1429(6) 0.8973(3) 0.9011(3) 0.0175(8) Uani 1 1 d . . .
H7 H 0.1239 0.9717 0.8859 0.021 Uiso 1 1 calc R . .
C8 C 0.2752(5) 0.8505(3) 0.8474(3) 0.0138(7) Uani 1 1 d . . .
H8 H 0.3460 0.8930 0.7959 0.017 Uiso 1 1 calc R . .
C9 C 0.3089(5) 0.7350(3) 0.8687(3) 0.0114(7) Uani 1 1 d . . .
C10 C 0.4365(5) 0.6874(3) 0.8107(3) 0.0098(7) Uani 1 1 d . . .
C11 C 0.5369(5) 0.7516(3) 0.7198(3) 0.0110(7) Uani 1 1 d . . .
C12 C 0.6992(5) 0.7947(3) 0.7215(3) 0.0136(7) Uani 1 1 d . . .
C13 C 0.7809(5) 0.8580(3) 0.6348(3) 0.0165(8) Uani 1 1 d . . .
H13 H 0.8874 0.8875 0.6347 0.020 Uiso 1 1 calc R . .
C14 C 0.7093(5) 0.8785(3) 0.5487(3) 0.0161(8) Uani 1 1 d . . .
C15 C 0.5432(5) 0.8394(3) 0.5502(3) 0.0151(7) Uani 1 1 d . . .
H15 H 0.4912 0.8547 0.4934 0.018 Uiso 1 1 calc R . .
C16 C 0.4534(5) 0.7775(3) 0.6356(3) 0.0127(7) Uani 1 1 d . . .
C17 C 0.7814(6) 0.7734(3) 0.8133(3) 0.0189(8) Uani 1 1 d . . .
H17A H 0.6825 0.7823 0.8626 0.028 Uiso 1 1 calc R . .
H17B H 0.8688 0.8229 0.8042 0.028 Uiso 1 1 calc R . .
H17C H 0.8453 0.7013 0.8318 0.028 Uiso 1 1 calc R . .
C18 C 0.8101(7) 0.9406(4) 0.4551(3) 0.0262(10) Uani 1 1 d . . .
H18A H 0.8286 1.0087 0.4592 0.039 Uiso 1 1 calc R . .
H18B H 0.7357 0.9521 0.4042 0.039 Uiso 1 1 calc R . .
H18C H 0.9297 0.9005 0.4427 0.039 Uiso 1 1 calc R . .
C19 C 0.2702(6) 0.7401(3) 0.6364(3) 0.0176(8) Uani 1 1 d . . .
H19A H 0.2380 0.7611 0.5723 0.026 Uiso 1 1 calc R . .
H19B H 0.1734 0.7719 0.6750 0.026 Uiso 1 1 calc R . .
H19C H 0.2823 0.6633 0.6626 0.026 Uiso 1 1 calc R . .
C20 C 0.5495(5) 0.3103(3) 0.8074(3) 0.0116(7) Uani 1 1 d . . .
C21 C 0.7554(5) 0.2850(3) 0.7742(3) 0.0135(7) Uani 1 1 d . . .
H21A H 0.8304 0.2763 0.8250 0.016 Uiso 1 1 calc R . .
H21B H 0.7945 0.3434 0.7195 0.016 Uiso 1 1 calc R . .
C22 C 0.4305(5) 0.3268(3) 0.7262(3) 0.0123(7) Uani 1 1 d . . .
H22A H 0.2987 0.3442 0.7474 0.015 Uiso 1 1 calc R . .
H22B H 0.4674 0.3860 0.6716 0.015 Uiso 1 1 calc R . .
C23 C 0.4848(6) 0.2179(3) 0.8943(3) 0.0149(7) Uani 1 1 d . . .
H23A H 0.5573 0.2073 0.9466 0.018 Uiso 1 1 calc R . .
H23B H 0.3533 0.2355 0.9156 0.018 Uiso 1 1 calc R . .
C24 C 0.7847(6) 0.1802(3) 0.7467(3) 0.0185(8) Uani 1 1 d . . .
H24 H 0.9181 0.1630 0.7255 0.022 Uiso 1 1 calc R . .
C25 C 0.5137(6) 0.1147(3) 0.8648(3) 0.0181(8) Uani 1 1 d . . .
H25 H 0.4728 0.0556 0.9198 0.022 Uiso 1 1 calc R . .
C26 C 0.6689(6) 0.1957(3) 0.6649(3) 0.0179(8) Uani 1 1 d . . .
H26A H 0.6879 0.1304 0.6468 0.021 Uiso 1 1 calc R . .
H26B H 0.7095 0.2532 0.6097 0.021 Uiso 1 1 calc R . .
C27 C 0.4601(6) 0.2235(3) 0.6974(3) 0.0158(8) Uani 1 1 d . . .
H27 H 0.3859 0.2339 0.6451 0.019 Uiso 1 1 calc R . .
C28 C 0.3978(6) 0.1312(3) 0.7834(3) 0.0187(8) Uani 1 1 d . . .
H28A H 0.2656 0.1476 0.8042 0.022 Uiso 1 1 calc R . .
H28B H 0.4149 0.0659 0.7654 0.022 Uiso 1 1 calc R . .
C29 C 0.7231(6) 0.0871(3) 0.8333(3) 0.0219(9) Uani 1 1 d . . .
H29A H 0.7439 0.0212 0.8161 0.026 Uiso 1 1 calc R . .
H29B H 0.7962 0.0767 0.8853 0.026 Uiso 1 1 calc R . .
C30 C 0.6206(6) 0.5746(3) 0.5793(3) 0.0182(8) Uani 1 1 d . . .
C31 C 0.9775(6) 0.5828(3) 0.5746(3) 0.0205(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C30 1.834(4) . ?
Rh1 C31 1.890(4) . ?
Rh1 C1 2.087(4) . ?
Rh1 Cl1 2.3778(9) . ?
O1 C30 1.144(5) . ?
O2 C31 1.123(5) . ?
N1 C1 1.390(5) . ?
N1 C10 1.394(4) . ?
N1 C2 1.398(4) . ?
N2 C1 1.335(4) . ?
N2 N3 1.377(4) . ?
N2 C20 1.519(5) . ?
N3 C2 1.320(4) . ?
C2 C3 1.399(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.432(5) . ?
C4 C9 1.457(5) . ?
C5 C6 1.358(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.344(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.446(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(5) . ?
C10 C11 1.498(5) . ?
C11 C16 1.398(5) . ?
C11 C12 1.411(5) . ?
C12 C13 1.396(5) . ?
C12 C17 1.504(5) . ?
C13 C14 1.390(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(5) . ?
C14 C18 1.515(5) . ?
C15 C16 1.401(5) . ?
C15 H15 0.9300 . ?
C16 C19 1.503(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.512(5) . ?
C20 C22 1.538(5) . ?
C20 C23 1.543(5) . ?
C21 C24 1.546(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.537(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C25 1.541(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C26 1.532(6) . ?
C24 C29 1.539(5) . ?
C24 H24 0.9800 . ?
C25 C28 1.526(6) . ?
C25 C29 1.535(6) . ?
C25 H25 0.9800 . ?
C26 C27 1.534(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.529(5) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

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
C30 Rh1 C31 88.98(18) . . ?
C30 Rh1 C1 93.50(15) . . ?
C31 Rh1 C1 177.50(16) . . ?
C30 Rh1 Cl1 176.94(12) . . ?
C31 Rh1 Cl1 87.96(13) . . ?
C1 Rh1 Cl1 89.56(10) . . ?
C1 N1 C10 130.4(3) . . ?
C1 N1 C2 108.2(3) . . ?
C10 N1 C2 121.2(3) . . ?
C1 N2 N3 116.1(3) . . ?
C1 N2 C20 126.8(3) . . ?
N3 N2 C20 116.3(3) . . ?
C2 N3 N2 102.9(3) . . ?
N2 C1 N1 102.2(3) . . ?
N2 C1 Rh1 130.6(3) . . ?
N1 C1 Rh1 126.5(2) . . ?
N3 C2 N1 110.7(3) . . ?
N3 C2 C3 127.9(3) . . ?
N1 C2 C3 121.4(3) . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 C9 119.1(3) . . ?
C5 C4 C9 119.0(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 C4 121.6(3) . . ?
C8 C9 C4 117.5(3) . . ?
C9 C10 N1 118.0(3) . . ?
C9 C10 C11 122.1(3) . . ?
N1 C10 C11 119.5(3) . . ?
C16 C11 C12 121.2(3) . . ?
C16 C11 C10 118.0(3) . . ?
C12 C11 C10 120.5(3) . . ?
C13 C12 C11 117.5(4) . . ?
C13 C12 C17 121.1(3) . . ?
C11 C12 C17 121.3(3) . . ?
C14 C13 C12 122.6(3) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 C18 121.0(4) . . ?
C15 C14 C18 120.6(4) . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 118.8(3) . . ?
C11 C16 C19 120.8(3) . . ?
C15 C16 C19 120.4(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N2 111.7(3) . . ?
C21 C20 C22 110.1(3) . . ?
N2 C20 C22 107.1(3) . . ?
C21 C20 C23 110.6(3) . . ?
N2 C20 C23 108.3(3) . . ?
C22 C20 C23 108.9(3) . . ?
C20 C21 C24 108.8(3) . . ?
C20 C21 H21A 109.9 . . ?
C24 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C24 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C27 C22 C20 109.2(3) . . ?
C27 C22 H22A 109.8 . . ?
C20 C22 H22A 109.8 . . ?
C27 C22 H22B 109.8 . . ?
C20 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C25 C23 C20 108.8(3) . . ?
C25 C23 H23A 109.9 . . ?
C20 C23 H23A 109.9 . . ?
C25 C23 H23B 109.9 . . ?
C20 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C26 C24 C29 109.6(3) . . ?
C26 C24 C21 109.4(3) . . ?
C29 C24 C21 110.2(3) . . ?
C26 C24 H24 109.2 . . ?
C29 C24 H24 109.2 . . ?
C21 C24 H24 109.2 . . ?
C28 C25 C29 110.3(3) . . ?
C28 C25 C23 109.8(3) . . ?
C29 C25 C23 109.1(3) . . ?
C28 C25 H25 109.2 . . ?
C29 C25 H25 109.2 . . ?
C23 C25 H25 109.2 . . ?
C24 C26 C27 109.4(3) . . ?
C24 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C24 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 109.0(3) . . ?
C28 C27 C22 109.4(3) . . ?
C26 C27 C22 109.7(3) . . ?
C28 C27 H27 109.6 . . ?
C26 C27 H27 109.6 . . ?
C22 C27 H27 109.6 . . ?
C25 C28 C27 109.6(3) . . ?
C25 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C25 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C25 C29 C24 108.5(3) . . ?
C25 C29 H29A 110.0 . . ?
C24 C29 H29A 110.0 . . ?
C25 C29 H29B 110.0 . . ?
C24 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
O1 C30 Rh1 176.9(3) . . ?
O2 C31 Rh1 178.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 N3 C2 0.9(4) . . . . ?
C20 N2 N3 C2 -169.0(3) . . . . ?
N3 N2 C1 N1 -1.1(4) . . . . ?
C20 N2 C1 N1 167.5(3) . . . . ?
N3 N2 C1 Rh1 169.7(2) . . . . ?
C20 N2 C1 Rh1 -21.7(5) . . . . ?
C10 N1 C1 N2 -174.7(3) . . . . ?
C2 N1 C1 N2 0.9(4) . . . . ?
C10 N1 C1 Rh1 14.0(5) . . . . ?
C2 N1 C1 Rh1 -170.4(2) . . . . ?
C30 Rh1 C1 N2 94.8(3) . . . . ?
C31 Rh1 C1 N2 -91(4) . . . . ?
Cl1 Rh1 C1 N2 -85.2(3) . . . . ?
C30 Rh1 C1 N1 -96.4(3) . . . . ?
C31 Rh1 C1 N1 77(4) . . . . ?
Cl1 Rh1 C1 N1 83.6(3) . . . . ?
N2 N3 C2 N1 -0.2(4) . . . . ?
N2 N3 C2 C3 176.6(4) . . . . ?
C1 N1 C2 N3 -0.5(4) . . . . ?
C10 N1 C2 N3 175.6(3) . . . . ?
C1 N1 C2 C3 -177.5(3) . . . . ?
C10 N1 C2 C3 -1.4(5) . . . . ?
N3 C2 C3 C4 -173.7(3) . . . . ?
N1 C2 C3 C4 2.7(5) . . . . ?
C2 C3 C4 C5 174.0(3) . . . . ?
C2 C3 C4 C9 -2.3(5) . . . . ?
C3 C4 C5 C6 -177.4(4) . . . . ?
C9 C4 C5 C6 -1.2(5) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 C10 176.3(4) . . . . ?
C7 C8 C9 C4 -1.6(5) . . . . ?
C3 C4 C9 C10 0.6(5) . . . . ?
C5 C4 C9 C10 -175.8(3) . . . . ?
C3 C4 C9 C8 178.5(3) . . . . ?
C5 C4 C9 C8 2.1(5) . . . . ?
C8 C9 C10 N1 -177.1(3) . . . . ?
C4 C9 C10 N1 0.8(5) . . . . ?
C8 C9 C10 C11 -4.2(5) . . . . ?
C4 C9 C10 C11 173.6(3) . . . . ?
C1 N1 C10 C9 174.7(3) . . . . ?
C2 N1 C10 C9 -0.4(5) . . . . ?
C1 N1 C10 C11 1.7(5) . . . . ?
C2 N1 C10 C11 -173.4(3) . . . . ?
C9 C10 C11 C16 -90.0(4) . . . . ?
N1 C10 C11 C16 82.7(4) . . . . ?
C9 C10 C11 C12 82.9(5) . . . . ?
N1 C10 C11 C12 -104.4(4) . . . . ?
C16 C11 C12 C13 -4.4(6) . . . . ?
C10 C11 C12 C13 -177.1(3) . . . . ?
C16 C11 C12 C17 175.5(4) . . . . ?
C10 C11 C12 C17 2.8(5) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C17 C12 C13 C14 179.5(4) . . . . ?
C12 C13 C14 C15 3.9(6) . . . . ?
C12 C13 C14 C18 -175.4(4) . . . . ?
C13 C14 C15 C16 -2.3(6) . . . . ?
C18 C14 C15 C16 177.0(4) . . . . ?
C12 C11 C16 C15 5.9(5) . . . . ?
C10 C11 C16 C15 178.8(3) . . . . ?
C12 C11 C16 C19 -174.0(4) . . . . ?
C10 C11 C16 C19 -1.1(5) . . . . ?
C14 C15 C16 C11 -2.5(6) . . . . ?
C14 C15 C16 C19 177.4(4) . . . . ?
C1 N2 C20 C21 50.8(5) . . . . ?
N3 N2 C20 C21 -140.6(3) . . . . ?
C1 N2 C20 C22 -69.9(4) . . . . ?
N3 N2 C20 C22 98.8(3) . . . . ?
C1 N2 C20 C23 172.8(3) . . . . ?
N3 N2 C20 C23 -18.6(4) . . . . ?
N2 C20 C21 C24 -179.8(3) . . . . ?
C22 C20 C21 C24 -61.0(4) . . . . ?
C23 C20 C21 C24 59.4(4) . . . . ?
C21 C20 C22 C27 60.4(4) . . . . ?
N2 C20 C22 C27 -177.9(3) . . . . ?
C23 C20 C22 C27 -61.0(4) . . . . ?
C21 C20 C23 C25 -60.5(4) . . . . ?
N2 C20 C23 C25 176.7(3) . . . . ?
C22 C20 C23 C25 60.5(4) . . . . ?
C20 C21 C24 C26 60.9(4) . . . . ?
C20 C21 C24 C29 -59.7(4) . . . . ?
C20 C23 C25 C28 -60.3(4) . . . . ?
C20 C23 C25 C29 60.7(4) . . . . ?
C29 C24 C26 C27 60.8(4) . . . . ?
C21 C24 C26 C27 -60.1(4) . . . . ?
C24 C26 C27 C28 -60.4(4) . . . . ?
C24 C26 C27 C22 59.4(4) . . . . ?
C20 C22 C27 C28 60.6(4) . . . . ?
C20 C22 C27 C26 -58.9(4) . . . . ?
C29 C25 C28 C27 -60.2(4) . . . . ?
C23 C25 C28 C27 60.1(4) . . . . ?
C26 C27 C28 C25 59.9(4) . . . . ?
C22 C27 C28 C25 -60.0(4) . . . . ?
C28 C25 C29 C24 59.6(4) . . . . ?
C23 C25 C29 C24 -61.1(4) . . . . ?
C26 C24 C29 C25 -59.8(4) . . . . ?
C21 C24 C29 C25 60.7(4) . . . . ?
C31 Rh1 C30 O1 -20(7) . . . . ?
C1 Rh1 C30 O1 159(7) . . . . ?
Cl1 Rh1 C30 O1 -21(9) . . . . ?
C30 Rh1 C31 O2 -98(21) . . . . ?
C1 Rh1 C31 O2 88(21) . . . . ?
Cl1 Rh1 C31 O2 82(21) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        22.16
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.615
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.137
####################################################################### 
# 
# 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_ag_igl4617a_0m
_database_code_depnum_ccdc_archive 'CCDC 1813617'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H34 Cl F3 N3 O3 Rh S'
_chemical_formula_weight         712.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -2.5280 0.5964 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   32.9652(17)
_cell_length_b                   7.9318(5)
_cell_length_c                   22.4318(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.265(2)
_cell_angle_gamma                90.00
_cell_volume                     5860.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      22.03

_exptl_crystal_description       Needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8581
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47172
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         22.03
_reflns_number_total             7276
_reflns_number_gt                6136
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7276
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_restrained_S_all      0.885
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.605923(6) 0.66366(2) 0.770481(8) 0.00705(8) Uani 1 1 d . . .
Cl1 Cl 0.573593(19) 0.89843(8) 0.72237(3) 0.01364(14) Uani 1 1 d . . .
N1 N 0.63790(6) 0.9122(3) 0.87306(9) 0.0076(4) Uani 1 1 d . . .
N2 N 0.67123(6) 0.9092(3) 0.79351(9) 0.0086(4) Uani 1 1 d . . .
N3 N 0.68888(6) 1.0309(3) 0.82987(9) 0.0105(4) Uani 1 1 d . . .
C1 C 0.64015(8) 0.8324(3) 0.81701(11) 0.0090(5) Uani 1 1 d . . .
C2 C 0.66870(7) 1.0303(3) 0.88052(11) 0.0097(5) Uani 1 1 d . . .
C3 C 0.67522(8) 1.1220(3) 0.93220(11) 0.0115(5) Uani 1 1 d . . .
H3 H 0.6965 1.1985 0.9363 0.014 Uiso 1 1 calc R . .
C4 C 0.64882(8) 1.0958(3) 0.97782(11) 0.0109(5) Uani 1 1 d . . .
C5 C 0.65399(9) 1.1796(3) 1.03425(12) 0.0153(5) Uani 1 1 d . . .
H5 H 0.6761 1.2506 1.0413 0.018 Uiso 1 1 calc R . .
C6 C 0.62698(10) 1.1565(4) 1.07737(12) 0.0198(6) Uani 1 1 d . . .
H6 H 0.6308 1.2122 1.1136 0.024 Uiso 1 1 calc R . .
C7 C 0.59290(9) 1.0483(4) 1.06819(12) 0.0191(6) Uani 1 1 d . . .
H7 H 0.5743 1.0363 1.0980 0.023 Uiso 1 1 calc R . .
C8 C 0.58728(8) 0.9626(4) 1.01619(11) 0.0163(5) Uani 1 1 d . . .
H8 H 0.5651 0.8911 1.0109 0.020 Uiso 1 1 calc R . .
C9 C 0.61529(8) 0.9811(3) 0.96908(11) 0.0111(5) Uani 1 1 d . . .
C10 C 0.61055(7) 0.8853(3) 0.91735(11) 0.0091(5) Uani 1 1 d . . .
C11 C 0.57867(7) 0.7522(3) 0.91137(11) 0.0110(5) Uani 1 1 d . . .
C12 C 0.53986(8) 0.7900(3) 0.88714(10) 0.0110(5) Uani 1 1 d . . .
C13 C 0.50982(8) 0.6673(3) 0.89020(12) 0.0130(5) Uani 1 1 d . . .
H13 H 0.4841 0.6897 0.8734 0.016 Uiso 1 1 calc R . .
C14 C 0.51703(8) 0.5121(3) 0.91757(11) 0.0135(5) Uani 1 1 d . . .
C15 C 0.55555(8) 0.4803(3) 0.94280(11) 0.0131(5) Uani 1 1 d . . .
H15 H 0.5607 0.3771 0.9613 0.016 Uiso 1 1 calc R . .
C16 C 0.58672(8) 0.5997(3) 0.94108(11) 0.0116(5) Uani 1 1 d . . .
C17 C 0.53027(8) 0.9609(3) 0.86139(12) 0.0141(5) Uani 1 1 d . . .
H17A H 0.5030 0.9614 0.8446 0.021 Uiso 1 1 calc R . .
H17B H 0.5489 0.9863 0.8308 0.021 Uiso 1 1 calc R . .
H17C H 0.5328 1.0444 0.8923 0.021 Uiso 1 1 calc R . .
C18 C 0.48417(9) 0.3808(4) 0.92072(12) 0.0172(5) Uani 1 1 d . . .
H18A H 0.4812 0.3236 0.8831 0.026 Uiso 1 1 calc R . .
H18B H 0.4590 0.4343 0.9296 0.026 Uiso 1 1 calc R . .
H18C H 0.4913 0.3008 0.9515 0.026 Uiso 1 1 calc R . .
C19 C 0.62682(8) 0.5665(4) 0.97376(12) 0.0161(5) Uani 1 1 d . . .
H19A H 0.6483 0.6188 0.9527 0.024 Uiso 1 1 calc R . .
H19B H 0.6315 0.4471 0.9760 0.024 Uiso 1 1 calc R . .
H19C H 0.6262 0.6123 1.0133 0.024 Uiso 1 1 calc R . .
C20 C 0.68628(8) 0.8857(3) 0.73350(10) 0.0115(5) Uani 1 1 d . . .
H20A H 0.6705 0.8004 0.7130 0.017 Uiso 1 1 calc R . .
H20B H 0.7142 0.8513 0.7364 0.017 Uiso 1 1 calc R . .
H20C H 0.6840 0.9898 0.7118 0.017 Uiso 1 1 calc R . .
C21 C 0.72813(8) 1.1084(3) 0.81897(11) 0.0133(5) Uani 1 1 d . . .
H21A H 0.7323 1.2033 0.8451 0.020 Uiso 1 1 calc R . .
H21B H 0.7285 1.1455 0.7783 0.020 Uiso 1 1 calc R . .
H21C H 0.7494 1.0274 0.8264 0.020 Uiso 1 1 calc R . .
C22 C 0.55755(7) 0.4920(3) 0.73980(11) 0.0106(5) Uani 1 1 d . . .
H22 H 0.5315 0.5473 0.7305 0.013 Uiso 1 1 calc R . .
C23 C 0.58470(7) 0.5022(3) 0.69520(11) 0.0109(5) Uani 1 1 d . . .
H23 H 0.5746 0.5649 0.6600 0.013 Uiso 1 1 calc R . .
C24 C 0.62678(8) 0.4429(3) 0.81664(11) 0.0109(5) Uani 1 1 d . . .
H24 H 0.6374 0.4646 0.8573 0.013 Uiso 1 1 calc R . .
C25 C 0.65386(7) 0.4874(3) 0.77209(11) 0.0112(5) Uani 1 1 d . . .
H25 H 0.6797 0.5330 0.7879 0.013 Uiso 1 1 calc R . .
C26 C 0.55514(8) 0.3468(3) 0.78299(12) 0.0131(5) Uani 1 1 d . . .
H26A H 0.5437 0.2498 0.7621 0.016 Uiso 1 1 calc R . .
H26B H 0.5369 0.3771 0.8142 0.016 Uiso 1 1 calc R . .
C27 C 0.59699(8) 0.2971(3) 0.81203(12) 0.0137(5) Uani 1 1 d . . .
H27A H 0.5929 0.2531 0.8517 0.016 Uiso 1 1 calc R . .
H27B H 0.6087 0.2077 0.7887 0.016 Uiso 1 1 calc R . .
C28 C 0.61495(8) 0.3645(3) 0.68170(12) 0.0139(5) Uani 1 1 d . . .
H28A H 0.6176 0.3557 0.6389 0.017 Uiso 1 1 calc R . .
H28B H 0.6052 0.2572 0.6961 0.017 Uiso 1 1 calc R . .
C29 C 0.65664(8) 0.4040(3) 0.71181(12) 0.0143(5) Uani 1 1 d . . .
H29A H 0.6719 0.2998 0.7166 0.017 Uiso 1 1 calc R . .
H29B H 0.6716 0.4773 0.6859 0.017 Uiso 1 1 calc R . .
C30 C 0.78503(8) 0.7210(3) 0.92450(11) 0.0133(5) Uani 1 1 d . . .
S1 S 0.745093(19) 0.62675(8) 0.87645(3) 0.01165(14) Uani 1 1 d . . .
F1 F 0.78138(6) 0.8885(2) 0.92644(8) 0.0271(4) Uani 1 1 d . . .
F2 F 0.78437(5) 0.6627(2) 0.97981(7) 0.0198(4) Uani 1 1 d . . .
F3 F 0.82177(5) 0.6865(2) 0.90395(8) 0.0233(4) Uani 1 1 d . . .
O1 O 0.70807(6) 0.6902(3) 0.89967(9) 0.0213(4) Uani 1 1 d . . .
O2 O 0.75379(6) 0.6922(3) 0.81833(8) 0.0190(4) Uani 1 1 d . . .
O3 O 0.75247(7) 0.4485(3) 0.88375(10) 0.0294(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 2.015(2) . ?
Rh1 C25 2.109(2) . ?
Rh1 C24 2.134(2) . ?
Rh1 C22 2.187(2) . ?
Rh1 C23 2.211(2) . ?
Rh1 Cl1 2.3827(6) . ?
N1 C10 1.384(3) . ?
N1 C2 1.387(3) . ?
N1 C1 1.412(3) . ?
N2 C1 1.320(3) . ?
N2 N3 1.378(3) . ?
N2 C20 1.465(3) . ?
N3 C2 1.339(3) . ?
N3 C21 1.462(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.434(3) . ?
C4 C9 1.439(4) . ?
C5 C6 1.353(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.422(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.356(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.438(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(3) . ?
C10 C11 1.492(3) . ?
C11 C16 1.401(4) . ?
C11 C12 1.402(4) . ?
C12 C13 1.392(4) . ?
C12 C17 1.503(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(4) . ?
C14 C18 1.507(4) . ?
C15 C16 1.399(4) . ?
C15 H15 0.9300 . ?
C16 C19 1.509(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.371(4) . ?
C22 C26 1.509(4) . ?
C22 H22 0.9800 . ?
C23 C28 1.518(4) . ?
C23 H23 0.9800 . ?
C24 C25 1.411(4) . ?
C24 C27 1.518(4) . ?
C24 H24 0.9800 . ?
C25 C29 1.512(3) . ?
C25 H25 0.9800 . ?
C26 C27 1.553(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.539(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 F2 1.325(3) . ?
C30 F1 1.335(3) . ?
C30 F3 1.341(3) . ?
C30 S1 1.828(3) . ?
S1 O1 1.437(2) . ?
S1 O2 1.442(2) . ?
S1 O3 1.443(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
C1 Rh1 C25 91.58(10) . . ?
C1 Rh1 C24 97.51(9) . . ?
C25 Rh1 C24 38.83(10) . . ?
C1 Rh1 C22 164.32(10) . . ?
C25 Rh1 C22 97.42(10) . . ?
C24 Rh1 C22 81.88(9) . . ?
C1 Rh1 C23 159.09(10) . . ?
C25 Rh1 C23 80.99(9) . . ?
C24 Rh1 C23 88.93(9) . . ?
C22 Rh1 C23 36.32(9) . . ?
C1 Rh1 Cl1 86.95(7) . . ?
C25 Rh1 Cl1 147.91(7) . . ?
C24 Rh1 Cl1 172.20(7) . . ?
C22 Rh1 Cl1 92.09(7) . . ?
C23 Rh1 Cl1 89.11(7) . . ?
C10 N1 C2 120.8(2) . . ?
C10 N1 C1 128.9(2) . . ?
C2 N1 C1 110.27(19) . . ?
C1 N2 N3 113.79(19) . . ?
C1 N2 C20 127.2(2) . . ?
N3 N2 C20 118.9(2) . . ?
C2 N3 N2 106.71(19) . . ?
C2 N3 C21 128.0(2) . . ?
N2 N3 C21 123.5(2) . . ?
N2 C1 N1 102.6(2) . . ?
N2 C1 Rh1 121.83(17) . . ?
N1 C1 Rh1 135.31(18) . . ?
N3 C2 C3 130.2(2) . . ?
N3 C2 N1 106.6(2) . . ?
C3 C2 N1 123.2(2) . . ?
C2 C3 C4 117.4(2) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C3 C4 C5 121.8(2) . . ?
C3 C4 C9 119.7(2) . . ?
C5 C4 C9 118.5(2) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 C4 121.3(2) . . ?
C8 C9 C4 118.5(2) . . ?
N1 C10 C9 117.4(2) . . ?
N1 C10 C11 121.4(2) . . ?
C9 C10 C11 121.2(2) . . ?
C16 C11 C12 121.4(2) . . ?
C16 C11 C10 116.7(2) . . ?
C12 C11 C10 120.8(2) . . ?
C13 C12 C11 118.1(2) . . ?
C13 C12 C17 120.7(2) . . ?
C11 C12 C17 121.1(2) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 118.5(2) . . ?
C13 C14 C18 121.4(2) . . ?
C15 C14 C18 120.1(2) . . ?
C14 C15 C16 121.7(2) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 118.2(2) . . ?
C15 C16 C19 119.9(2) . . ?
C11 C16 C19 121.8(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C26 124.5(2) . . ?
C23 C22 Rh1 72.77(14) . . ?
C26 C22 Rh1 109.22(16) . . ?
C23 C22 H22 114.2 . . ?
C26 C22 H22 114.2 . . ?
Rh1 C22 H22 114.2 . . ?
C22 C23 C28 123.8(2) . . ?
C22 C23 Rh1 70.91(14) . . ?
C28 C23 Rh1 112.26(16) . . ?
C22 C23 H23 114.1 . . ?
C28 C23 H23 114.1 . . ?
Rh1 C23 H23 114.1 . . ?
C25 C24 C27 124.6(2) . . ?
C25 C24 Rh1 69.63(14) . . ?
C27 C24 Rh1 113.37(17) . . ?
C25 C24 H24 113.8 . . ?
C27 C24 H24 113.8 . . ?
Rh1 C24 H24 113.8 . . ?
C24 C25 C29 125.9(2) . . ?
C24 C25 Rh1 71.54(14) . . ?
C29 C25 Rh1 110.29(16) . . ?
C24 C25 H25 113.7 . . ?
C29 C25 H25 113.7 . . ?
Rh1 C25 H25 113.7 . . ?
C22 C26 C27 113.2(2) . . ?
C22 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C22 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C24 C27 C26 113.4(2) . . ?
C24 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C24 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C23 C28 C29 110.4(2) . . ?
C23 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C23 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C25 C29 C28 113.4(2) . . ?
C25 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C25 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
F2 C30 F1 108.2(2) . . ?
F2 C30 F3 107.4(2) . . ?
F1 C30 F3 107.3(2) . . ?
F2 C30 S1 111.79(18) . . ?
F1 C30 S1 111.25(18) . . ?
F3 C30 S1 110.68(18) . . ?
O1 S1 O2 113.79(12) . . ?
O1 S1 O3 116.37(14) . . ?
O2 S1 O3 114.62(14) . . ?
O1 S1 C30 104.20(12) . . ?
O2 S1 C30 102.80(12) . . ?
O3 S1 C30 102.67(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
C1 N2 N3 C2 1.5(3) . . . . ?
C20 N2 N3 C2 177.7(2) . . . . ?
C1 N2 N3 C21 167.4(2) . . . . ?
C20 N2 N3 C21 -16.4(3) . . . . ?
N3 N2 C1 N1 0.0(3) . . . . ?
C20 N2 C1 N1 -175.8(2) . . . . ?
N3 N2 C1 Rh1 174.60(16) . . . . ?
C20 N2 C1 Rh1 -1.2(3) . . . . ?
C10 N1 C1 N2 178.9(2) . . . . ?
C2 N1 C1 N2 -1.5(3) . . . . ?
C10 N1 C1 Rh1 5.4(4) . . . . ?
C2 N1 C1 Rh1 -175.0(2) . . . . ?
C25 Rh1 C1 N2 69.7(2) . . . . ?
C24 Rh1 C1 N2 108.2(2) . . . . ?
C22 Rh1 C1 N2 -165.1(3) . . . . ?
C23 Rh1 C1 N2 1.2(4) . . . . ?
Cl1 Rh1 C1 N2 -78.2(2) . . . . ?
C25 Rh1 C1 N1 -117.8(2) . . . . ?
C24 Rh1 C1 N1 -79.3(2) . . . . ?
C22 Rh1 C1 N1 7.4(5) . . . . ?
C23 Rh1 C1 N1 173.7(2) . . . . ?
Cl1 Rh1 C1 N1 94.3(2) . . . . ?
N2 N3 C2 C3 176.8(3) . . . . ?
C21 N3 C2 C3 11.9(4) . . . . ?
N2 N3 C2 N1 -2.4(3) . . . . ?
C21 N3 C2 N1 -167.3(2) . . . . ?
C10 N1 C2 N3 -177.9(2) . . . . ?
C1 N1 C2 N3 2.5(3) . . . . ?
C10 N1 C2 C3 2.8(4) . . . . ?
C1 N1 C2 C3 -176.8(2) . . . . ?
N3 C2 C3 C4 179.4(3) . . . . ?
N1 C2 C3 C4 -1.6(4) . . . . ?
C2 C3 C4 C5 177.4(2) . . . . ?
C2 C3 C4 C9 -2.3(4) . . . . ?
C3 C4 C5 C6 177.7(3) . . . . ?
C9 C4 C5 C6 -2.6(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C7 C8 C9 C10 176.3(3) . . . . ?
C7 C8 C9 C4 -1.5(4) . . . . ?
C3 C4 C9 C10 5.2(4) . . . . ?
C5 C4 C9 C10 -174.5(2) . . . . ?
C3 C4 C9 C8 -177.1(2) . . . . ?
C5 C4 C9 C8 3.2(4) . . . . ?
C2 N1 C10 C9 0.0(3) . . . . ?
C1 N1 C10 C9 179.5(2) . . . . ?
C2 N1 C10 C11 -176.6(2) . . . . ?
C1 N1 C10 C11 2.9(4) . . . . ?
C8 C9 C10 N1 178.4(2) . . . . ?
C4 C9 C10 N1 -3.9(4) . . . . ?
C8 C9 C10 C11 -5.0(4) . . . . ?
C4 C9 C10 C11 172.7(2) . . . . ?
N1 C10 C11 C16 99.4(3) . . . . ?
C9 C10 C11 C16 -77.1(3) . . . . ?
N1 C10 C11 C12 -92.5(3) . . . . ?
C9 C10 C11 C12 91.0(3) . . . . ?
C16 C11 C12 C13 -3.8(4) . . . . ?
C10 C11 C12 C13 -171.3(2) . . . . ?
C16 C11 C12 C17 173.2(2) . . . . ?
C10 C11 C12 C17 5.6(4) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
C17 C12 C13 C14 -175.4(2) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C12 C13 C14 C18 179.8(2) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C18 C14 C15 C16 -179.6(2) . . . . ?
C14 C15 C16 C11 -2.0(4) . . . . ?
C14 C15 C16 C19 174.5(2) . . . . ?
C12 C11 C16 C15 4.0(4) . . . . ?
C10 C11 C16 C15 172.0(2) . . . . ?
C12 C11 C16 C19 -172.4(2) . . . . ?
C10 C11 C16 C19 -4.4(3) . . . . ?
C1 Rh1 C22 C23 171.8(3) . . . . ?
C25 Rh1 C22 C23 -63.64(16) . . . . ?
C24 Rh1 C22 C23 -99.34(16) . . . . ?
Cl1 Rh1 C22 C23 85.64(14) . . . . ?
C1 Rh1 C22 C26 -66.9(4) . . . . ?
C25 Rh1 C22 C26 57.66(18) . . . . ?
C24 Rh1 C22 C26 21.97(17) . . . . ?
C23 Rh1 C22 C26 121.3(2) . . . . ?
Cl1 Rh1 C22 C26 -153.05(16) . . . . ?
C26 C22 C23 C28 2.7(4) . . . . ?
Rh1 C22 C23 C28 104.5(2) . . . . ?
C26 C22 C23 Rh1 -101.8(2) . . . . ?
C1 Rh1 C23 C22 -173.8(2) . . . . ?
C25 Rh1 C23 C22 115.89(17) . . . . ?
C24 Rh1 C23 C22 77.70(16) . . . . ?
Cl1 Rh1 C23 C22 -94.75(14) . . . . ?
C1 Rh1 C23 C28 66.6(3) . . . . ?
C25 Rh1 C23 C28 -3.74(18) . . . . ?
C24 Rh1 C23 C28 -41.94(19) . . . . ?
C22 Rh1 C23 C28 -119.6(3) . . . . ?
Cl1 Rh1 C23 C28 145.62(18) . . . . ?
C1 Rh1 C24 C25 -83.15(15) . . . . ?
C22 Rh1 C24 C25 112.66(15) . . . . ?
C23 Rh1 C24 C25 76.89(15) . . . . ?
Cl1 Rh1 C24 C25 152.4(4) . . . . ?
C1 Rh1 C24 C27 156.87(18) . . . . ?
C25 Rh1 C24 C27 -120.0(2) . . . . ?
C22 Rh1 C24 C27 -7.32(18) . . . . ?
C23 Rh1 C24 C27 -43.09(18) . . . . ?
Cl1 Rh1 C24 C27 32.4(6) . . . . ?
C27 C24 C25 C29 2.8(4) . . . . ?
Rh1 C24 C25 C29 -102.1(2) . . . . ?
C27 C24 C25 Rh1 104.9(2) . . . . ?
C1 Rh1 C25 C24 100.03(15) . . . . ?
C22 Rh1 C25 C24 -67.11(15) . . . . ?
C23 Rh1 C25 C24 -99.61(15) . . . . ?
Cl1 Rh1 C25 C24 -173.19(11) . . . . ?
C1 Rh1 C25 C29 -137.57(19) . . . . ?
C24 Rh1 C25 C29 122.4(2) . . . . ?
C22 Rh1 C25 C29 55.29(19) . . . . ?
C23 Rh1 C25 C29 22.79(18) . . . . ?
Cl1 Rh1 C25 C29 -50.8(2) . . . . ?
C23 C22 C26 C27 49.0(3) . . . . ?
Rh1 C22 C26 C27 -32.9(2) . . . . ?
C25 C24 C27 C26 -89.3(3) . . . . ?
Rh1 C24 C27 C26 -8.6(3) . . . . ?
C22 C26 C27 C24 28.0(3) . . . . ?
C22 C23 C28 C29 -97.0(3) . . . . ?
Rh1 C23 C28 C29 -15.7(3) . . . . ?
C24 C25 C29 C28 42.1(4) . . . . ?
Rh1 C25 C29 C28 -39.4(3) . . . . ?
C23 C28 C29 C25 36.1(3) . . . . ?
F2 C30 S1 O1 66.8(2) . . . . ?
F1 C30 S1 O1 -54.2(2) . . . . ?
F3 C30 S1 O1 -173.45(18) . . . . ?
F2 C30 S1 O2 -174.19(18) . . . . ?
F1 C30 S1 O2 64.8(2) . . . . ?
F3 C30 S1 O2 -54.5(2) . . . . ?
F2 C30 S1 O3 -54.9(2) . . . . ?
F1 C30 S1 O3 -175.97(19) . . . . ?
F3 C30 S1 O3 64.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        22.03
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.110
####################################################################### 
# 
# 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_igl3416a
_database_code_depnum_ccdc_archive 'CCDC 1813616'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-02-20 downloaded from the CCDC.
;

_vrf_PLAT213_igl3416a            
; 
PROBLEM: Atom C31 has ADP max/min Ratio ..... 4.2 prolat 
  
RESPONSE: This alert is generated because of unresolved disorder in 
the structure.
;

_vrf_PLAT220_igl3416a            
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 7.2 Ratio    
      
RESPONSE: This large value may indicate unresolved disorder.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H37 F6 N4 O6 Rh S2'
_chemical_formula_weight         866.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -2.5280 0.5964 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.0101(7)
_cell_length_b                   11.4324(6)
_cell_length_c                   24.3136(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.037(2)
_cell_angle_gamma                90.00
_cell_volume                     3561.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      22.14

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8929
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical 
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60945
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         22.15
_reflns_number_total             8969
_reflns_number_gt                7793
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.1463P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8969
_refine_ls_number_parameters     508
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_restrained_S_all      1.321
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.451126(15) 0.226497(18) 0.187210(8) 0.01171(10) Uani 1 1 d . A 1
N1 N 0.24518(17) 0.28008(18) 0.09736(9) 0.0137(4) Uani 1 1 d . A 1
N2 N 0.23905(17) 0.1316(2) 0.15077(9) 0.0165(4) Uani 1 1 d . A 1
N3 N 0.14620(17) 0.1339(2) 0.11385(10) 0.0185(5) Uani 1 1 d . A 1
N4 N 0.48484(18) 0.0942(2) 0.13489(10) 0.0203(5) Uani 1 1 d . A 1
C1 C 0.3023(2) 0.2194(2) 0.14355(11) 0.0135(5) Uani 1 1 d . A 1
C2 C 0.1504(2) 0.2247(2) 0.07972(12) 0.0158(5) Uani 1 1 d . A 1
C3 C 0.0795(2) 0.2618(3) 0.03371(12) 0.0205(6) Uani 1 1 d . A 1
H3 H 0.0168 0.2227 0.0223 0.025 Uiso 1 1 calc R A 1
C4 C 0.1058(2) 0.3592(3) 0.00560(10) 0.0179(5) Uani 1 1 d . A 1
C5 C 0.0383(2) 0.4035(3) -0.04322(11) 0.0226(6) Uani 1 1 d . A 1
H5 H -0.0229 0.3637 -0.0574 0.027 Uiso 1 1 calc R A 1
C6 C 0.0627(2) 0.5014(3) -0.06848(11) 0.0252(6) Uani 1 1 d . A 1
H6 H 0.0181 0.5285 -0.1000 0.030 Uiso 1 1 calc R A 1
C7 C 0.1563(2) 0.5652(3) -0.04773(11) 0.0239(6) Uani 1 1 d . A 1
H7 H 0.1706 0.6342 -0.0652 0.029 Uiso 1 1 calc R A 1
C8 C 0.2241(2) 0.5258(3) -0.00299(11) 0.0200(5) Uani 1 1 d . A 1
H8 H 0.2851 0.5672 0.0097 0.024 Uiso 1 1 calc R A 1
C9 C 0.2024(2) 0.4203(2) 0.02522(10) 0.0163(5) Uani 1 1 d . A 1
C10 C 0.27245(19) 0.3778(2) 0.07085(10) 0.0134(5) Uani 1 1 d . A 1
C11 C 0.3744(2) 0.4345(2) 0.09049(10) 0.0137(5) Uani 1 1 d . A 1
C12 C 0.3793(2) 0.5371(2) 0.12299(10) 0.0150(5) Uani 1 1 d . A 1
C13 C 0.4751(2) 0.5937(2) 0.13744(11) 0.0174(5) Uani 1 1 d . A 1
H13 H 0.4792 0.6607 0.1594 0.021 Uiso 1 1 calc R A 1
C14 C 0.5648(2) 0.5526(2) 0.11997(11) 0.0188(5) Uani 1 1 d . A 1
C15 C 0.5577(2) 0.4513(3) 0.08751(11) 0.0187(5) Uani 1 1 d . A 1
H15 H 0.6176 0.4225 0.0762 0.022 Uiso 1 1 calc R A 1
C16 C 0.4644(2) 0.3924(2) 0.07163(10) 0.0157(5) Uani 1 1 d . A 1
C17 C 0.2831(2) 0.5862(3) 0.14082(12) 0.0213(6) Uani 1 1 d . A 1
H17A H 0.3030 0.6415 0.1704 0.032 Uiso 1 1 calc R A 1
H17B H 0.2439 0.5238 0.1537 0.032 Uiso 1 1 calc R A 1
H17C H 0.2409 0.6245 0.1097 0.032 Uiso 1 1 calc R A 1
C18 C 0.6682(2) 0.6157(3) 0.13607(13) 0.0253(6) Uani 1 1 d . A 1
H18A H 0.6867 0.6523 0.1036 0.038 Uiso 1 1 calc R A 1
H18B H 0.7213 0.5606 0.1512 0.038 Uiso 1 1 calc R A 1
H18C H 0.6620 0.6743 0.1636 0.038 Uiso 1 1 calc R A 1
C19 C 0.4582(2) 0.2899(3) 0.03187(12) 0.0214(6) Uani 1 1 d . A 1
H19A H 0.4299 0.3155 -0.0053 0.032 Uiso 1 1 calc R A 1
H19B H 0.4140 0.2305 0.0431 0.032 Uiso 1 1 calc R A 1
H19C H 0.5269 0.2585 0.0325 0.032 Uiso 1 1 calc R A 1
C20 C 0.2612(2) 0.0342(2) 0.19008(12) 0.0221(6) Uani 1 1 d . A 1
H20A H 0.3287 0.0450 0.2127 0.033 Uiso 1 1 calc R A 1
H20B H 0.2603 -0.0379 0.1697 0.033 Uiso 1 1 calc R A 1
H20C H 0.2091 0.0316 0.2136 0.033 Uiso 1 1 calc R A 1
C21 C 0.0678(2) 0.0423(3) 0.10993(13) 0.0243(6) Uani 1 1 d . A 1
H21A H 0.0090 0.0629 0.0819 0.036 Uiso 1 1 calc R A 1
H21B H 0.0455 0.0337 0.1453 0.036 Uiso 1 1 calc R A 1
H21C H 0.0970 -0.0301 0.0999 0.036 Uiso 1 1 calc R A 1
C22 C 0.4362(2) 0.3735(2) 0.23936(10) 0.0186(5) Uani 1 1 d . A 1
H22 H 0.3844 0.4310 0.2223 0.022 Uiso 1 1 calc R A 1
C23 C 0.5420(2) 0.4273(3) 0.26456(12) 0.0252(6) Uani 1 1 d . A 1
H23A H 0.5387 0.5112 0.2585 0.030 Uiso 1 1 calc R A 1
H23B H 0.5548 0.4140 0.3046 0.030 Uiso 1 1 calc R A 1
C24 C 0.6335(2) 0.3776(3) 0.24000(12) 0.0220(6) Uani 1 1 d . A 1
H24A H 0.6450 0.4268 0.2091 0.026 Uiso 1 1 calc R A 1
H24B H 0.6960 0.3809 0.2683 0.026 Uiso 1 1 calc R A 1
C25 C 0.6173(2) 0.2532(3) 0.21952(11) 0.0174(5) Uani 1 1 d . A 1
H25 H 0.6641 0.2281 0.1943 0.021 Uiso 1 1 calc R A 1
C26 C 0.5826(2) 0.1643(2) 0.25002(11) 0.0172(5) Uani 1 1 d . A 1
H26 H 0.6084 0.0865 0.2422 0.021 Uiso 1 1 calc R A 1
C27 C 0.5618(2) 0.1792(3) 0.30883(10) 0.0198(6) Uani 1 1 d . A 1
H27A H 0.6030 0.2440 0.3266 0.024 Uiso 1 1 calc R A 1
H27B H 0.5833 0.1090 0.3302 0.024 Uiso 1 1 calc R A 1
C28 C 0.4455(2) 0.2027(3) 0.30951(12) 0.0229(6) Uani 1 1 d . A 1
H28A H 0.4094 0.1284 0.3092 0.028 Uiso 1 1 calc R A 1
H28B H 0.4391 0.2425 0.3440 0.028 Uiso 1 1 calc R A 1
C29 C 0.3931(2) 0.2756(2) 0.26075(11) 0.0186(6) Uani 1 1 d . A 1
H29 H 0.3167 0.2771 0.2562 0.022 Uiso 1 1 calc R A 1
C30 C 0.4907(3) 0.0065(3) 0.11451(13) 0.0315(7) Uani 1 1 d . A 1
C31 C 0.4946(5) -0.1085(5) 0.0888(2) 0.097(3) Uani 1 1 d . A 1
H31A H 0.5542 -0.1507 0.1077 0.145 Uiso 1 1 calc R A 1
H31B H 0.5000 -0.0992 0.0501 0.145 Uiso 1 1 calc R A 1
H31C H 0.4322 -0.1511 0.0916 0.145 Uiso 1 1 calc R A 1
S1 S 1.05519(5) 0.30804(6) 0.22647(3) 0.01945(16) Uani 1 1 d . B 1
F1 F 0.87019(15) 0.22136(16) 0.23024(9) 0.0343(5) Uani 1 1 d . B 1
F2 F 0.90807(18) 0.23057(17) 0.14741(9) 0.0375(5) Uani 1 1 d . B 1
F3 F 0.86624(15) 0.38683(16) 0.18758(8) 0.0320(4) Uani 1 1 d . B 1
O1 O 1.09498(17) 0.1904(2) 0.23187(9) 0.0250(4) Uani 1 1 d . B 1
O2 O 1.09352(18) 0.3789(2) 0.18581(10) 0.0342(5) Uani 1 1 d . B 1
O3 O 1.0489(2) 0.3656(2) 0.27860(10) 0.0370(6) Uani 1 1 d . B 1
C32 C 0.9190(2) 0.2861(2) 0.19679(13) 0.0224(6) Uani 1 1 d . B 1
S2A S 0.23479(9) 0.94178(16) 0.99250(7) 0.0247(4) Uani 0.613(4) 1 d P C 1
F4 F 0.1077(3) 1.1057(3) 0.94100(18) 0.0548(12) Uani 0.613(4) 1 d P C 1
F5 F 0.2003(4) 1.0182(6) 0.88901(15) 0.0711(16) Uani 0.613(4) 1 d P C 1
F6 F 0.2651(3) 1.1514(5) 0.9505(2) 0.0678(14) Uani 0.613(4) 1 d P C 1
O4 O 0.2620(3) 1.0075(4) 1.04391(18) 0.0319(10) Uani 0.613(4) 1 d P C 1
O5 O 0.1403(5) 0.8715(5) 0.9867(3) 0.0540(17) Uani 0.613(4) 1 d P C 1
O6 O 0.3254(4) 0.8913(6) 0.9742(2) 0.0643(19) Uani 0.613(4) 1 d P C 1
C33 C 0.2003(7) 1.0629(11) 0.9389(3) 0.059(3) Uani 0.613(4) 1 d P C 1
S2B S 0.2352(2) 0.9009(3) 1.01178(14) 0.0378(7) Uiso 0.387(4) 1 d P C 2
F4B F 0.3503(7) 1.0364(9) 0.9535(4) 0.097(3) Uiso 0.387(4) 1 d PD C 2
F5B F 0.2238(7) 0.9484(8) 0.9036(4) 0.075(2) Uiso 0.387(4) 1 d PD C 2
F6B F 0.1968(9) 1.0951(11) 0.9530(5) 0.100(5) Uiso 0.387(4) 1 d PD C 2
O4B O 0.2729(8) 0.9706(9) 1.0611(4) 0.048(3) Uiso 0.387(4) 1 d P C 2
O5B O 0.2963(6) 0.8068(8) 1.0001(3) 0.0508(19) Uiso 0.387(4) 1 d P C 2
O6B O 0.1226(10) 0.9024(10) 0.9985(5) 0.052(3) Uiso 0.387(4) 1 d P C 2
C33B C 0.2539(7) 1.0002(10) 0.9523(5) 0.057(3) Uiso 0.387(4) 1 d PD C 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 C1 2.041(3) . ?
Rh1 N4 2.072(2) . ?
Rh1 C29 2.134(3) . ?
Rh1 C22 2.135(3) . ?
Rh1 C25 2.189(3) . ?
Rh1 C26 2.203(2) . ?
N1 C10 1.367(3) . ?
N1 C2 1.385(3) . ?
N1 C1 1.416(3) . ?
N2 C1 1.328(3) . ?
N2 N3 1.374(3) . ?
N2 C20 1.463(3) . ?
N3 C2 1.337(3) . ?
N3 C21 1.453(3) . ?
N4 C30 1.126(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.440(4) . ?
C4 C9 1.444(4) . ?
C5 C6 1.342(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.353(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.440(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(3) . ?
C10 C11 1.479(3) . ?
C11 C12 1.410(4) . ?
C11 C16 1.414(4) . ?
C12 C13 1.395(4) . ?
C12 C17 1.502(4) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(4) . ?
C14 C18 1.517(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9300 . ?
C16 C19 1.513(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C29 1.394(4) . ?
C22 C23 1.534(4) . ?
C22 H22 0.9800 . ?
C23 C24 1.532(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.509(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9800 . ?
C26 C27 1.511(4) . ?
C26 H26 0.9800 . ?
C27 C28 1.539(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.511(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9800 . ?
C30 C31 1.460(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
S1 O2 1.433(2) . ?
S1 O1 1.438(2) . ?
S1 O3 1.443(2) . ?
S1 C32 1.810(3) . ?
F1 C32 1.339(4) . ?
F2 C32 1.343(4) . ?
F3 C32 1.340(3) . ?
S2A O4 1.449(4) . ?
S2A O6 1.451(5) . ?
S2A O5 1.455(6) . ?
S2A C33 1.900(10) . ?
F4 C33 1.309(12) . ?
F5 C33 1.317(11) . ?
F6 C33 1.316(10) . ?
S2B O5B 1.396(9) . ?
S2B O6B 1.445(13) . ?
S2B O4B 1.451(10) . ?
S2B C33B 1.888(14) . ?
F4B C33B 1.315(10) . ?
F5B C33B 1.322(9) . ?
F6B C33B 1.316(10) . ?

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
C1 Rh1 N4 86.26(9) . . ?
C1 Rh1 C29 90.23(11) . . ?
N4 Rh1 C29 148.22(10) . . ?
C1 Rh1 C22 99.45(10) . . ?
N4 Rh1 C22 172.07(10) . . ?
C29 Rh1 C22 38.11(11) . . ?
C1 Rh1 C25 168.57(11) . . ?
N4 Rh1 C25 91.19(10) . . ?
C29 Rh1 C25 97.72(11) . . ?
C22 Rh1 C25 82.14(11) . . ?
C1 Rh1 C26 154.05(10) . . ?
N4 Rh1 C26 88.16(9) . . ?
C29 Rh1 C26 81.36(10) . . ?
C22 Rh1 C26 89.00(10) . . ?
C25 Rh1 C26 36.62(10) . . ?
C10 N1 C2 121.2(2) . . ?
C10 N1 C1 129.1(2) . . ?
C2 N1 C1 109.7(2) . . ?
C1 N2 N3 113.2(2) . . ?
C1 N2 C20 127.2(2) . . ?
N3 N2 C20 119.5(2) . . ?
C2 N3 N2 107.1(2) . . ?
C2 N3 C21 128.6(2) . . ?
N2 N3 C21 123.8(2) . . ?
C30 N4 Rh1 163.2(3) . . ?
N2 C1 N1 102.9(2) . . ?
N2 C1 Rh1 120.99(18) . . ?
N1 C1 Rh1 135.41(19) . . ?
N3 C2 N1 107.1(2) . . ?
N3 C2 C3 130.1(3) . . ?
N1 C2 C3 122.8(2) . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 C9 120.2(2) . . ?
C5 C4 C9 118.3(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 C4 120.3(2) . . ?
C8 C9 C4 118.6(2) . . ?
N1 C10 C9 118.2(2) . . ?
N1 C10 C11 119.9(2) . . ?
C9 C10 C11 121.9(2) . . ?
C12 C11 C16 120.4(2) . . ?
C12 C11 C10 119.7(2) . . ?
C16 C11 C10 119.5(2) . . ?
C13 C12 C11 118.5(2) . . ?
C13 C12 C17 120.5(2) . . ?
C11 C12 C17 121.0(2) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 118.5(2) . . ?
C13 C14 C18 120.9(3) . . ?
C15 C14 C18 120.6(3) . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C11 118.7(2) . . ?
C15 C16 C19 120.1(2) . . ?
C11 C16 C19 121.1(2) . . ?
C29 C22 C23 124.4(2) . . ?
C29 C22 Rh1 70.91(16) . . ?
C23 C22 Rh1 112.65(18) . . ?
C29 C22 H22 113.8 . . ?
C23 C22 H22 113.8 . . ?
Rh1 C22 H22 113.8 . . ?
C24 C23 C22 113.6(2) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 113.9(2) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 123.9(3) . . ?
C26 C25 Rh1 72.25(15) . . ?
C24 C25 Rh1 108.82(18) . . ?
C26 C25 H25 114.6 . . ?
C24 C25 H25 114.6 . . ?
Rh1 C25 H25 114.6 . . ?
C25 C26 C27 123.7(3) . . ?
C25 C26 Rh1 71.13(15) . . ?
C27 C26 Rh1 111.94(17) . . ?
C25 C26 H26 114.2 . . ?
C27 C26 H26 114.2 . . ?
Rh1 C26 H26 114.2 . . ?
C26 C27 C28 111.6(2) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 113.5(2) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C22 C29 C28 125.4(3) . . ?
C22 C29 Rh1 70.98(15) . . ?
C28 C29 Rh1 109.56(18) . . ?
C22 C29 H29 114.2 . . ?
C28 C29 H29 114.2 . . ?
Rh1 C29 H29 114.2 . . ?
N4 C30 C31 177.8(5) . . ?
O2 S1 O1 115.36(15) . . ?
O2 S1 O3 115.30(16) . . ?
O1 S1 O3 114.88(14) . . ?
O2 S1 C32 103.74(14) . . ?
O1 S1 C32 102.61(13) . . ?
O3 S1 C32 102.27(15) . . ?
F1 C32 F3 107.0(3) . . ?
F1 C32 F2 107.1(2) . . ?
F3 C32 F2 106.6(2) . . ?
F1 C32 S1 111.7(2) . . ?
F3 C32 S1 112.6(2) . . ?
F2 C32 S1 111.5(2) . . ?
O4 S2A O6 112.4(3) . . ?
O4 S2A O5 116.5(4) . . ?
O6 S2A O5 118.0(4) . . ?
O4 S2A C33 101.9(4) . . ?
O6 S2A C33 100.7(4) . . ?
O5 S2A C33 104.0(3) . . ?
F4 C33 F6 105.3(10) . . ?
F4 C33 F5 109.2(6) . . ?
F6 C33 F5 113.1(7) . . ?
F4 C33 S2A 110.8(5) . . ?
F6 C33 S2A 110.3(5) . . ?
F5 C33 S2A 108.1(8) . . ?
O5B S2B O6B 123.7(6) . . ?
O5B S2B O4B 118.0(6) . . ?
O6B S2B O4B 111.2(6) . . ?
O5B S2B C33B 98.8(5) . . ?
O6B S2B C33B 94.7(6) . . ?
O4B S2B C33B 103.4(5) . . ?
F4B C33B F6B 106.2(9) . . ?
F4B C33B F5B 107.1(8) . . ?
F6B C33B F5B 107.5(9) . . ?
F4B C33B S2B 114.9(9) . . ?
F6B C33B S2B 109.7(10) . . ?
F5B C33B S2B 111.0(8) . . ?

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
C1 N2 N3 C2 2.2(3) . . . . ?
C20 N2 N3 C2 -174.1(2) . . . . ?
C1 N2 N3 C21 174.4(2) . . . . ?
C20 N2 N3 C21 -1.9(4) . . . . ?
C1 Rh1 N4 C30 -75.7(8) . . . . ?
C29 Rh1 N4 C30 8.6(9) . . . . ?
C22 Rh1 N4 C30 148.0(8) . . . . ?
C25 Rh1 N4 C30 115.4(8) . . . . ?
C26 Rh1 N4 C30 78.9(8) . . . . ?
N3 N2 C1 N1 -1.4(3) . . . . ?
C20 N2 C1 N1 174.5(2) . . . . ?
N3 N2 C1 Rh1 -173.29(17) . . . . ?
C20 N2 C1 Rh1 2.7(4) . . . . ?
C10 N1 C1 N2 -179.2(2) . . . . ?
C2 N1 C1 N2 0.1(3) . . . . ?
C10 N1 C1 Rh1 -9.2(4) . . . . ?
C2 N1 C1 Rh1 170.2(2) . . . . ?
N4 Rh1 C1 N2 74.1(2) . . . . ?
C29 Rh1 C1 N2 -74.3(2) . . . . ?
C22 Rh1 C1 N2 -111.4(2) . . . . ?
C25 Rh1 C1 N2 151.5(5) . . . . ?
C26 Rh1 C1 N2 -3.9(4) . . . . ?
N4 Rh1 C1 N1 -94.5(3) . . . . ?
C29 Rh1 C1 N1 117.1(3) . . . . ?
C22 Rh1 C1 N1 79.9(3) . . . . ?
C25 Rh1 C1 N1 -17.2(7) . . . . ?
C26 Rh1 C1 N1 -172.5(2) . . . . ?
N2 N3 C2 N1 -2.0(3) . . . . ?
C21 N3 C2 N1 -173.7(3) . . . . ?
N2 N3 C2 C3 176.4(3) . . . . ?
C21 N3 C2 C3 4.7(5) . . . . ?
C10 N1 C2 N3 -179.4(2) . . . . ?
C1 N1 C2 N3 1.2(3) . . . . ?
C10 N1 C2 C3 2.1(4) . . . . ?
C1 N1 C2 C3 -177.4(2) . . . . ?
N3 C2 C3 C4 -179.1(3) . . . . ?
N1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 178.9(2) . . . . ?
C2 C3 C4 C9 -1.8(4) . . . . ?
C3 C4 C5 C6 176.8(3) . . . . ?
C9 C4 C5 C6 -2.5(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 2.0(4) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C7 C8 C9 C10 179.0(3) . . . . ?
C7 C8 C9 C4 -1.5(4) . . . . ?
C3 C4 C9 C10 3.5(4) . . . . ?
C5 C4 C9 C10 -177.2(2) . . . . ?
C3 C4 C9 C8 -176.0(2) . . . . ?
C5 C4 C9 C8 3.3(4) . . . . ?
C2 N1 C10 C9 -0.3(4) . . . . ?
C1 N1 C10 C9 179.0(2) . . . . ?
C2 N1 C10 C11 -179.7(2) . . . . ?
C1 N1 C10 C11 -0.4(4) . . . . ?
C8 C9 C10 N1 177.1(2) . . . . ?
C4 C9 C10 N1 -2.4(4) . . . . ?
C8 C9 C10 C11 -3.5(4) . . . . ?
C4 C9 C10 C11 177.0(2) . . . . ?
N1 C10 C11 C12 -102.2(3) . . . . ?
C9 C10 C11 C12 78.5(3) . . . . ?
N1 C10 C11 C16 84.5(3) . . . . ?
C9 C10 C11 C16 -94.9(3) . . . . ?
C16 C11 C12 C13 -2.0(4) . . . . ?
C10 C11 C12 C13 -175.3(2) . . . . ?
C16 C11 C12 C17 176.8(2) . . . . ?
C10 C11 C12 C17 3.5(4) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C17 C12 C13 C14 -177.8(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C12 C13 C14 C18 179.8(2) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C18 C14 C15 C16 -179.3(2) . . . . ?
C14 C15 C16 C11 -2.0(4) . . . . ?
C14 C15 C16 C19 174.1(2) . . . . ?
C12 C11 C16 C15 2.5(4) . . . . ?
C10 C11 C16 C15 175.8(2) . . . . ?
C12 C11 C16 C19 -173.6(2) . . . . ?
C10 C11 C16 C19 -0.3(4) . . . . ?
C1 Rh1 C22 C29 78.13(17) . . . . ?
N4 Rh1 C22 C29 -146.2(6) . . . . ?
C25 Rh1 C22 C29 -113.32(18) . . . . ?
C26 Rh1 C22 C29 -77.21(17) . . . . ?
C1 Rh1 C22 C23 -161.65(19) . . . . ?
N4 Rh1 C22 C23 -26.0(8) . . . . ?
C29 Rh1 C22 C23 120.2(3) . . . . ?
C25 Rh1 C22 C23 6.90(19) . . . . ?
C26 Rh1 C22 C23 43.0(2) . . . . ?
C29 C22 C23 C24 91.0(3) . . . . ?
Rh1 C22 C23 C24 9.2(3) . . . . ?
C22 C23 C24 C25 -28.7(3) . . . . ?
C23 C24 C25 C26 -47.7(4) . . . . ?
C23 C24 C25 Rh1 33.1(3) . . . . ?
C1 Rh1 C25 C26 -162.2(5) . . . . ?
N4 Rh1 C25 C26 -85.31(17) . . . . ?
C29 Rh1 C25 C26 64.11(18) . . . . ?
C22 Rh1 C25 C26 99.00(17) . . . . ?
C1 Rh1 C25 C24 77.2(6) . . . . ?
N4 Rh1 C25 C24 154.10(19) . . . . ?
C29 Rh1 C25 C24 -56.5(2) . . . . ?
C22 Rh1 C25 C24 -21.60(19) . . . . ?
C26 Rh1 C25 C24 -120.6(3) . . . . ?
C24 C25 C26 C27 -3.2(4) . . . . ?
Rh1 C25 C26 C27 -104.3(2) . . . . ?
C24 C25 C26 Rh1 101.1(3) . . . . ?
C1 Rh1 C26 C25 172.0(2) . . . . ?
N4 Rh1 C26 C25 94.48(17) . . . . ?
C29 Rh1 C26 C25 -115.62(18) . . . . ?
C22 Rh1 C26 C25 -78.11(18) . . . . ?
C1 Rh1 C26 C27 -68.4(3) . . . . ?
N4 Rh1 C26 C27 -145.9(2) . . . . ?
C29 Rh1 C26 C27 4.0(2) . . . . ?
C22 Rh1 C26 C27 41.5(2) . . . . ?
C25 Rh1 C26 C27 119.6(3) . . . . ?
C25 C26 C27 C28 96.4(3) . . . . ?
Rh1 C26 C27 C28 15.1(3) . . . . ?
C26 C27 C28 C29 -35.3(4) . . . . ?
C23 C22 C29 C28 -4.0(4) . . . . ?
Rh1 C22 C29 C28 100.9(3) . . . . ?
C23 C22 C29 Rh1 -104.9(3) . . . . ?
C27 C28 C29 C22 -42.0(4) . . . . ?
C27 C28 C29 Rh1 38.1(3) . . . . ?
C1 Rh1 C29 C22 -105.13(17) . . . . ?
N4 Rh1 C29 C22 171.62(17) . . . . ?
C25 Rh1 C29 C22 66.64(18) . . . . ?
C26 Rh1 C29 C22 99.51(18) . . . . ?
C1 Rh1 C29 C28 133.0(2) . . . . ?
N4 Rh1 C29 C28 49.7(3) . . . . ?
C22 Rh1 C29 C28 -121.9(3) . . . . ?
C25 Rh1 C29 C28 -55.2(2) . . . . ?
C26 Rh1 C29 C28 -22.4(2) . . . . ?
Rh1 N4 C30 C31 28(10) . . . . ?
O2 S1 C32 F1 -179.4(2) . . . . ?
O1 S1 C32 F1 60.2(2) . . . . ?
O3 S1 C32 F1 -59.2(2) . . . . ?
O2 S1 C32 F3 -58.9(3) . . . . ?
O1 S1 C32 F3 -179.4(2) . . . . ?
O3 S1 C32 F3 61.3(2) . . . . ?
O2 S1 C32 F2 60.8(2) . . . . ?
O1 S1 C32 F2 -59.6(2) . . . . ?
O3 S1 C32 F2 -179.0(2) . . . . ?
O4 S2A C33 F4 -76.6(6) . . . . ?
O6 S2A C33 F4 167.5(6) . . . . ?
O5 S2A C33 F4 44.9(8) . . . . ?
O4 S2A C33 F6 39.6(8) . . . . ?
O6 S2A C33 F6 -76.3(8) . . . . ?
O5 S2A C33 F6 161.1(7) . . . . ?
O4 S2A C33 F5 163.8(5) . . . . ?
O6 S2A C33 F5 47.8(6) . . . . ?
O5 S2A C33 F5 -74.8(6) . . . . ?
O5B S2B C33B F4B -64.1(7) . . . . ?
O6B S2B C33B F4B 170.8(7) . . . . ?
O4B S2B C33B F4B 57.6(8) . . . . ?
O5B S2B C33B F6B 176.4(7) . . . . ?
O6B S2B C33B F6B 51.2(8) . . . . ?
O4B S2B C33B F6B -61.9(8) . . . . ?
O5B S2B C33B F5B 57.7(7) . . . . ?
O6B S2B C33B F5B -67.5(7) . . . . ?
O4B S2B C33B F5B 179.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        22.15
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_igl5517a
_database_code_depnum_ccdc_archive 'CCDC 1813619'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-02-20 downloaded from the CCDC.
;

_vrf_PLAT029_igl5517a            
;
PROBLEM: diffrn_measured_fraction_theta_full value Low. 0.966 
RESPONSE: Crystals employed to collect diffraction images diffracted 
very weak and they were decaying during the experiment.However, collected
data had sufficient quality and completeness has been optimal to elucidate
structure of the complex. 
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cl F3 N3 O5 Rh S'
_chemical_formula_weight         659.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -2.5280 0.5964 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   7.6788(4)
_cell_length_b                   23.8363(12)
_cell_length_c                   14.9392(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.651(2)
_cell_angle_gamma                90.00
_cell_volume                     2668.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      21.88

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8767
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical 
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30199
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         22.01
_reflns_number_total             6445
_reflns_number_gt                5098
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.9861P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6445
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_restrained_S_all      1.264
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.98601(5) 0.208436(13) 0.80562(2) 0.01907(14) Uani 1 1 d . . .
Cl1 Cl 0.78353(17) 0.25597(5) 0.87729(8) 0.0337(3) Uani 1 1 d . . .
O1 O 1.2643(6) 0.14432(16) 0.7421(3) 0.0533(11) Uani 1 1 d . . .
O2 O 1.2116(6) 0.31314(17) 0.8207(3) 0.0536(11) Uani 1 1 d . . .
N1 N 0.8084(5) 0.10895(14) 0.8711(2) 0.0231(7) Uani 1 1 d . . .
N2 N 0.6833(6) 0.06733(14) 0.8495(2) 0.0279(8) Uani 1 1 d . . .
N3 N 0.6937(5) 0.11662(13) 0.7269(2) 0.0171(7) Uani 1 1 d . . .
C1 C 0.8209(6) 0.14011(16) 0.7987(2) 0.0186(8) Uani 1 1 d . . .
C2 C 0.6120(6) 0.07112(16) 0.7592(3) 0.0223(9) Uani 1 1 d . . .
C3 C 0.4877(6) 0.03897(17) 0.7024(3) 0.0238(9) Uani 1 1 d . . .
H3 H 0.4361 0.0083 0.7250 0.029 Uiso 1 1 calc R . .
C4 C 0.4401(6) 0.05320(16) 0.6100(3) 0.0194(8) Uani 1 1 d . . .
C5 C 0.3117(6) 0.02196(16) 0.5458(3) 0.0238(9) Uani 1 1 d . . .
H5 H 0.2580 -0.0091 0.5660 0.029 Uiso 1 1 calc R . .
C6 C 0.2663(6) 0.03654(17) 0.4559(3) 0.0246(9) Uani 1 1 d . . .
H6 H 0.1835 0.0153 0.4149 0.029 Uiso 1 1 calc R . .
C7 C 0.3465(6) 0.08468(18) 0.4248(3) 0.0262(9) Uani 1 1 d . . .
H7 H 0.3139 0.0946 0.3632 0.031 Uiso 1 1 calc R . .
C8 C 0.4679(6) 0.11611(16) 0.4821(3) 0.0222(8) Uani 1 1 d . . .
H8 H 0.5176 0.1473 0.4598 0.027 Uiso 1 1 calc R . .
C9 C 0.5208(6) 0.10164(15) 0.5771(3) 0.0178(8) Uani 1 1 d . . .
C10 C 0.6484(6) 0.13349(15) 0.6367(2) 0.0173(8) Uani 1 1 d . . .
C11 C 0.7347(5) 0.18395(15) 0.6075(2) 0.0172(8) Uani 1 1 d . . .
C12 C 0.8768(6) 0.17784(17) 0.5639(3) 0.0217(8) Uani 1 1 d . . .
C13 C 0.9503(6) 0.2258(2) 0.5330(3) 0.0281(9) Uani 1 1 d . . .
H13 H 1.0448 0.2221 0.5037 0.034 Uiso 1 1 calc R . .
C14 C 0.8834(7) 0.2794(2) 0.5457(3) 0.0302(10) Uani 1 1 d . . .
C15 C 0.7432(6) 0.28378(17) 0.5898(3) 0.0275(10) Uani 1 1 d . . .
H15 H 0.7017 0.3193 0.6004 0.033 Uiso 1 1 calc R . .
C16 C 0.6618(6) 0.23699(16) 0.6190(3) 0.0213(8) Uani 1 1 d . . .
C17 C 0.9496(7) 0.12107(19) 0.5480(3) 0.0342(11) Uani 1 1 d . . .
H17A H 0.8682 0.1025 0.4991 0.051 Uiso 1 1 calc R . .
H17B H 0.9640 0.0991 0.6030 0.051 Uiso 1 1 calc R . .
H17C H 1.0631 0.1254 0.5318 0.051 Uiso 1 1 calc R . .
C18 C 0.9637(8) 0.3314(2) 0.5111(4) 0.0479(15) Uani 1 1 d . . .
H18A H 0.8696 0.3554 0.4796 0.072 Uiso 1 1 calc R . .
H18B H 1.0373 0.3204 0.4699 0.072 Uiso 1 1 calc R . .
H18C H 1.0349 0.3513 0.5622 0.072 Uiso 1 1 calc R . .
C19 C 0.4992(6) 0.24387(17) 0.6572(3) 0.0292(10) Uani 1 1 d . . .
H19A H 0.4693 0.2830 0.6580 0.044 Uiso 1 1 calc R . .
H19B H 0.5220 0.2293 0.7186 0.044 Uiso 1 1 calc R . .
H19C H 0.4015 0.2238 0.6197 0.044 Uiso 1 1 calc R . .
C20 C 0.9170(8) 0.11497(19) 0.9642(3) 0.0334(11) Uani 1 1 d . . .
H20A H 0.9981 0.1458 0.9660 0.050 Uiso 1 1 calc R . .
H20B H 0.9833 0.0811 0.9816 0.050 Uiso 1 1 calc R . .
H20C H 0.8407 0.1220 1.0060 0.050 Uiso 1 1 calc R . .
C21 C 0.6400(9) 0.0280(2) 0.9163(3) 0.0402(13) Uani 1 1 d . . .
H21A H 0.5726 -0.0027 0.8847 0.060 Uiso 1 1 calc R . .
H21B H 0.5707 0.0469 0.9534 0.060 Uiso 1 1 calc R . .
H21C H 0.7483 0.0141 0.9547 0.060 Uiso 1 1 calc R . .
C22 C 1.1543(7) 0.1680(2) 0.7638(3) 0.0338(11) Uani 1 1 d . . .
C23 C 1.1296(7) 0.2739(2) 0.8156(3) 0.0307(10) Uani 1 1 d . . .
F1 F 0.8236(10) 0.0695(2) 0.3000(3) 0.125(3) Uani 1 1 d . . .
F2 F 0.7840(9) 0.1044(2) 0.1656(3) 0.130(3) Uani 1 1 d . . .
F3 F 1.0201(9) 0.10233(19) 0.2487(7) 0.161(4) Uani 1 1 d . . .
C24 C 0.8754(8) 0.0734(2) 0.2268(3) 0.0418(13) Uani 1 1 d . A .
S1A S 0.9302(3) 0.00211(13) 0.18307(12) 0.0262(5) Uani 0.739(8) 1 d P A 1
O3 O 1.0441(10) -0.0236(2) 0.2611(3) 0.0371(14) Uani 0.739(8) 1 d P A 1
O4 O 1.0114(9) 0.0137(2) 0.1071(3) 0.0522(18) Uani 0.739(8) 1 d P A 1
O5 O 0.7566(8) -0.0223(3) 0.1541(4) 0.0567(18) Uani 0.739(8) 1 d P A 1
S1B S 0.9597(8) 0.0217(3) 0.1954(4) 0.0235(15) Uiso 0.261(8) 1 d P A 2
O3B O 0.850(2) 0.0069(6) 0.1077(10) 0.039(4) Uiso 0.261(8) 1 d P A 2
O5B O 1.138(2) 0.0422(7) 0.1946(12) 0.059(5) Uiso 0.261(8) 1 d P A 2
O4B O 0.958(2) -0.0217(7) 0.2645(11) 0.033(4) Uiso 0.261(8) 1 d P A 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 C22 1.828(5) . ?
Rh1 C23 1.898(5) . ?
Rh1 C1 2.052(4) . ?
Rh1 Cl1 2.3615(11) . ?
O1 C22 1.122(6) . ?
O2 C23 1.120(6) . ?
N1 C1 1.333(5) . ?
N1 N2 1.370(5) . ?
N1 C20 1.462(5) . ?
N2 C2 1.342(5) . ?
N2 C21 1.459(5) . ?
N3 C10 1.375(5) . ?
N3 C2 1.392(5) . ?
N3 C1 1.400(5) . ?
C2 C3 1.365(6) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.425(6) . ?
C4 C9 1.447(5) . ?
C5 C6 1.356(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.347(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.430(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(6) . ?
C10 C11 1.485(5) . ?
C11 C12 1.395(6) . ?
C11 C16 1.408(5) . ?
C12 C13 1.397(6) . ?
C12 C17 1.503(6) . ?
C13 C14 1.407(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(7) . ?
C14 C18 1.524(6) . ?
C15 C16 1.394(6) . ?
C15 H15 0.9300 . ?
C16 C19 1.492(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
F1 C24 1.246(6) . ?
F2 C24 1.263(6) . ?
F3 C24 1.287(8) . ?
F3 S1B 2.093(10) . ?
C24 S1B 1.514(9) . ?
C24 S1A 1.901(7) . ?
S1A O5 1.432(6) . ?
S1A O3 1.432(5) . ?
S1A O4 1.436(5) . ?
S1B O3B 1.437(15) . ?
S1B O5B 1.46(2) . ?
S1B O4B 1.464(17) . ?

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
C22 Rh1 C23 91.1(2) . . ?
C22 Rh1 C1 92.29(18) . . ?
C23 Rh1 C1 176.62(18) . . ?
C22 Rh1 Cl1 173.05(16) . . ?
C23 Rh1 Cl1 89.90(16) . . ?
C1 Rh1 Cl1 86.72(11) . . ?
C1 N1 N2 112.5(3) . . ?
C1 N1 C20 126.1(4) . . ?
N2 N1 C20 121.3(3) . . ?
C2 N2 N1 107.4(3) . . ?
C2 N2 C21 128.8(4) . . ?
N1 N2 C21 123.8(4) . . ?
C10 N3 C2 122.1(3) . . ?
C10 N3 C1 128.2(3) . . ?
C2 N3 C1 109.7(3) . . ?
N1 C1 N3 103.7(3) . . ?
N1 C1 Rh1 123.7(3) . . ?
N3 C1 Rh1 132.5(3) . . ?
N2 C2 C3 131.5(4) . . ?
N2 C2 N3 106.6(4) . . ?
C3 C2 N3 121.9(3) . . ?
C2 C3 C4 118.5(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 122.2(4) . . ?
C3 C4 C9 119.6(4) . . ?
C5 C4 C9 118.2(4) . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 C4 120.7(3) . . ?
C8 C9 C4 118.7(4) . . ?
N3 C10 C9 117.2(3) . . ?
N3 C10 C11 119.5(3) . . ?
C9 C10 C11 123.3(3) . . ?
C12 C11 C16 121.5(4) . . ?
C12 C11 C10 119.9(3) . . ?
C16 C11 C10 118.4(4) . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 C17 121.6(4) . . ?
C13 C12 C17 119.5(4) . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 C18 121.0(5) . . ?
C13 C14 C18 120.5(5) . . ?
C14 C15 C16 122.5(4) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 117.6(4) . . ?
C15 C16 C19 120.1(4) . . ?
C11 C16 C19 122.3(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 Rh1 176.3(5) . . ?
O2 C23 Rh1 178.7(5) . . ?
C24 F3 S1B 46.0(4) . . ?
F1 C24 F2 116.4(6) . . ?
F1 C24 F3 104.0(7) . . ?
F2 C24 F3 100.5(6) . . ?
F1 C24 S1B 116.8(4) . . ?
F2 C24 S1B 117.4(5) . . ?
F3 C24 S1B 96.4(6) . . ?
F1 C24 S1A 111.8(4) . . ?
F2 C24 S1A 113.9(4) . . ?
F3 C24 S1A 108.8(5) . . ?
S1B C24 S1A 12.4(3) . . ?
O5 S1A O3 115.7(5) . . ?
O5 S1A O4 112.1(4) . . ?
O3 S1A O4 115.6(4) . . ?
O5 S1A C24 101.8(3) . . ?
O3 S1A C24 104.1(3) . . ?
O4 S1A C24 105.5(3) . . ?
O3B S1B O5B 116.0(10) . . ?
O3B S1B O4B 112.1(10) . . ?
O5B S1B O4B 113.5(11) . . ?
O3B S1B C24 106.1(7) . . ?
O5B S1B C24 101.3(8) . . ?
O4B S1B C24 106.6(7) . . ?
O3B S1B F3 127.5(7) . . ?
O5B S1B F3 64.2(8) . . ?
O4B S1B F3 114.6(8) . . ?
C24 S1B F3 37.7(3) . . ?

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
C1 N1 N2 C2 0.5(5) . . . . ?
C20 N1 N2 C2 -177.4(4) . . . . ?
C1 N1 N2 C21 -178.6(4) . . . . ?
C20 N1 N2 C21 3.5(7) . . . . ?
N2 N1 C1 N3 0.5(4) . . . . ?
C20 N1 C1 N3 178.2(4) . . . . ?
N2 N1 C1 Rh1 177.2(3) . . . . ?
C20 N1 C1 Rh1 -5.1(6) . . . . ?
C10 N3 C1 N1 178.6(4) . . . . ?
C2 N3 C1 N1 -1.2(4) . . . . ?
C10 N3 C1 Rh1 2.3(6) . . . . ?
C2 N3 C1 Rh1 -177.6(3) . . . . ?
C22 Rh1 C1 N1 99.9(4) . . . . ?
C23 Rh1 C1 N1 -71(3) . . . . ?
Cl1 Rh1 C1 N1 -73.2(3) . . . . ?
C22 Rh1 C1 N3 -84.4(4) . . . . ?
C23 Rh1 C1 N3 104(3) . . . . ?
Cl1 Rh1 C1 N3 102.5(4) . . . . ?
N1 N2 C2 C3 177.3(5) . . . . ?
C21 N2 C2 C3 -3.7(8) . . . . ?
N1 N2 C2 N3 -1.2(5) . . . . ?
C21 N2 C2 N3 177.8(4) . . . . ?
C10 N3 C2 N2 -178.3(4) . . . . ?
C1 N3 C2 N2 1.6(5) . . . . ?
C10 N3 C2 C3 3.0(6) . . . . ?
C1 N3 C2 C3 -177.1(4) . . . . ?
N2 C2 C3 C4 -179.6(5) . . . . ?
N3 C2 C3 C4 -1.3(6) . . . . ?
C2 C3 C4 C5 179.9(4) . . . . ?
C2 C3 C4 C9 -0.8(6) . . . . ?
C3 C4 C5 C6 179.8(4) . . . . ?
C9 C4 C5 C6 0.5(6) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C5 C6 C7 C8 0.6(7) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C7 C8 C9 C10 179.1(4) . . . . ?
C7 C8 C9 C4 -0.6(6) . . . . ?
C3 C4 C9 C10 1.2(6) . . . . ?
C5 C4 C9 C10 -179.4(4) . . . . ?
C3 C4 C9 C8 -179.0(4) . . . . ?
C5 C4 C9 C8 0.3(6) . . . . ?
C2 N3 C10 C9 -2.5(5) . . . . ?
C1 N3 C10 C9 177.7(4) . . . . ?
C2 N3 C10 C11 177.2(3) . . . . ?
C1 N3 C10 C11 -2.6(6) . . . . ?
C8 C9 C10 N3 -179.4(4) . . . . ?
C4 C9 C10 N3 0.4(6) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C4 C9 C10 C11 -179.3(4) . . . . ?
N3 C10 C11 C12 99.6(4) . . . . ?
C9 C10 C11 C12 -80.7(5) . . . . ?
N3 C10 C11 C16 -84.8(5) . . . . ?
C9 C10 C11 C16 94.9(5) . . . . ?
C16 C11 C12 C13 1.5(6) . . . . ?
C10 C11 C12 C13 177.0(4) . . . . ?
C16 C11 C12 C17 -177.3(4) . . . . ?
C10 C11 C12 C17 -1.9(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C17 C12 C13 C14 179.1(4) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C12 C13 C14 C18 -179.5(4) . . . . ?
C13 C14 C15 C16 -2.4(7) . . . . ?
C18 C14 C15 C16 177.3(4) . . . . ?
C14 C15 C16 C11 4.1(7) . . . . ?
C14 C15 C16 C19 -173.6(4) . . . . ?
C12 C11 C16 C15 -3.5(6) . . . . ?
C10 C11 C16 C15 -179.1(4) . . . . ?
C12 C11 C16 C19 174.0(4) . . . . ?
C10 C11 C16 C19 -1.5(6) . . . . ?
C23 Rh1 C22 O1 50(7) . . . . ?
C1 Rh1 C22 O1 -130(7) . . . . ?
Cl1 Rh1 C22 O1 -48(8) . . . . ?
C22 Rh1 C23 O2 131(20) . . . . ?
C1 Rh1 C23 O2 -57(21) . . . . ?
Cl1 Rh1 C23 O2 -56(20) . . . . ?
S1B F3 C24 F1 119.7(5) . . . . ?
S1B F3 C24 F2 -119.4(6) . . . . ?
S1B F3 C24 S1A 0.4(2) . . . . ?
F1 C24 S1A O5 70.9(6) . . . . ?
F2 C24 S1A O5 -63.7(6) . . . . ?
F3 C24 S1A O5 -174.8(6) . . . . ?
S1B C24 S1A O5 -173.0(11) . . . . ?
F1 C24 S1A O3 -49.8(7) . . . . ?
F2 C24 S1A O3 175.7(6) . . . . ?
F3 C24 S1A O3 64.5(6) . . . . ?
S1B C24 S1A O3 66.3(11) . . . . ?
F1 C24 S1A O4 -171.9(6) . . . . ?
F2 C24 S1A O4 53.5(6) . . . . ?
F3 C24 S1A O4 -57.6(6) . . . . ?
S1B C24 S1A O4 -55.8(11) . . . . ?
F1 C24 S1B O3B 119.4(9) . . . . ?
F2 C24 S1B O3B -26.1(10) . . . . ?
F3 C24 S1B O3B -131.4(8) . . . . ?
S1A C24 S1B O3B 50.3(11) . . . . ?
F1 C24 S1B O5B -119.1(9) . . . . ?
F2 C24 S1B O5B 95.4(9) . . . . ?
F3 C24 S1B O5B -9.9(9) . . . . ?
S1A C24 S1B O5B 171.8(15) . . . . ?
F1 C24 S1B O4B -0.2(11) . . . . ?
F2 C24 S1B O4B -145.7(9) . . . . ?
F3 C24 S1B O4B 109.0(10) . . . . ?
S1A C24 S1B O4B -69.3(13) . . . . ?
F1 C24 S1B F3 -109.2(8) . . . . ?
F2 C24 S1B F3 105.3(8) . . . . ?
S1A C24 S1B F3 -178.3(11) . . . . ?
C24 F3 S1B O3B 65.2(10) . . . . ?
C24 F3 S1B O5B 169.2(10) . . . . ?
C24 F3 S1B O4B -85.5(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        22.01
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         3.134
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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_ag_igl1115a_0m
_database_code_depnum_ccdc_archive 'CCDC 1813615'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H56 Au F9 N6 O11 S3'
_chemical_formula_weight         1393.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.7638 5.9978 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3236(3)
_cell_length_b                   14.9984(4)
_cell_length_c                   16.8636(5)
_cell_angle_alpha                73.3940(10)
_cell_angle_beta                 89.0510(10)
_cell_angle_gamma                86.4920(10)
_cell_volume                     2739.45(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      22.46

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical 
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.5608
_diffrn_radiation_type           AgK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46745
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         21.36
_reflns_number_total             12544
_reflns_number_gt                11304
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12544
_refine_ls_number_parameters     744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   0.737
_refine_ls_restrained_S_all      0.737
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.790952(9) 0.613530(7) 0.705788(6) 0.01068(5) Uani 1 1 d . . .
N1 N 0.8689(2) 0.41637(17) 0.71750(15) 0.0125(5) Uani 1 1 d . . .
N2 N 0.8965(2) 0.32977(17) 0.76869(16) 0.0143(5) Uani 1 1 d . . .
N3 N 0.8228(2) 0.42084(17) 0.83999(15) 0.0110(5) Uani 1 1 d . . .
N4 N 0.8573(2) 0.81142(17) 0.66316(15) 0.0141(5) Uani 1 1 d . . .
N5 N 0.8409(2) 0.89877(17) 0.61050(15) 0.0138(5) Uani 1 1 d . . .
N6 N 0.7160(2) 0.80725(17) 0.58154(15) 0.0111(5) Uani 1 1 d . . .
C1 C 0.8232(3) 0.4745(2) 0.75773(19) 0.0126(6) Uani 1 1 d . . .
C2 C 0.8709(3) 0.3317(2) 0.8459(2) 0.0145(6) Uani 1 1 d . . .
C3 C 0.8841(3) 0.2643(2) 0.9204(2) 0.0155(6) Uani 1 1 d . . .
H3 H 0.9153 0.2032 0.9232 0.019 Uiso 1 1 calc R . .
C4 C 0.8504(3) 0.2882(2) 0.99135(19) 0.0142(6) Uani 1 1 d . . .
C5 C 0.8583(3) 0.2208(2) 1.07168(19) 0.0174(6) Uani 1 1 d . . .
H5 H 0.8868 0.1585 1.0769 0.021 Uiso 1 1 calc R . .
C6 C 0.8248(3) 0.2467(2) 1.1398(2) 0.0195(7) Uani 1 1 d . . .
H6 H 0.8284 0.2013 1.1924 0.023 Uiso 1 1 calc R . .
C7 C 0.7845(3) 0.3400(2) 1.13481(19) 0.0170(6) Uani 1 1 d . . .
H7 H 0.7655 0.3567 1.1840 0.020 Uiso 1 1 calc R . .
C8 C 0.7728(3) 0.4056(2) 1.05992(19) 0.0160(6) Uani 1 1 d . . .
H8 H 0.7443 0.4673 1.0570 0.019 Uiso 1 1 calc R . .
C9 C 0.8035(3) 0.3816(2) 0.98557(18) 0.0125(6) Uani 1 1 d . . .
C10 C 0.7864(2) 0.4471(2) 0.90875(18) 0.0114(5) Uani 1 1 d . . .
C11 C 0.7228(3) 0.5396(2) 0.89530(17) 0.0122(6) Uani 1 1 d . . .
C12 C 0.7840(3) 0.6169(2) 0.89966(18) 0.0133(6) Uani 1 1 d . . .
C13 C 0.7207(3) 0.7030(2) 0.88394(19) 0.0157(6) Uani 1 1 d . . .
H13 H 0.7611 0.7564 0.8848 0.019 Uiso 1 1 calc R . .
C14 C 0.5996(3) 0.7127(2) 0.86703(18) 0.0159(6) Uani 1 1 d . . .
C15 C 0.5415(3) 0.6328(2) 0.8678(2) 0.0183(6) Uani 1 1 d . . .
H15 H 0.4584 0.6381 0.8589 0.022 Uiso 1 1 calc R . .
C16 C 0.6002(3) 0.5469(2) 0.88102(18) 0.0152(6) Uani 1 1 d . . .
C17 C 0.9125(3) 0.6069(2) 0.9229(2) 0.0190(7) Uani 1 1 d . . .
H17A H 0.9449 0.6687 0.9086 0.029 Uiso 1 1 calc R . .
H17B H 0.9557 0.5682 0.8927 0.029 Uiso 1 1 calc R . .
H17C H 0.9209 0.5774 0.9825 0.029 Uiso 1 1 calc R . .
C18 C 0.5314(3) 0.8056(2) 0.8499(2) 0.0232(7) Uani 1 1 d . . .
H18A H 0.4976 0.8224 0.7941 0.035 Uiso 1 1 calc R . .
H18B H 0.5847 0.8532 0.8539 0.035 Uiso 1 1 calc R . .
H18C H 0.4676 0.8017 0.8905 0.035 Uiso 1 1 calc R . .
C19 C 0.5334(3) 0.4626(2) 0.8815(2) 0.0217(7) Uani 1 1 d . . .
H19A H 0.5359 0.4187 0.9371 0.033 Uiso 1 1 calc R . .
H19B H 0.5700 0.4322 0.8421 0.033 Uiso 1 1 calc R . .
H19C H 0.4509 0.4822 0.8654 0.033 Uiso 1 1 calc R . .
C20 C 0.8950(3) 0.4358(2) 0.62911(19) 0.0182(6) Uani 1 1 d . . .
H20A H 0.8716 0.5011 0.6009 0.027 Uiso 1 1 calc R . .
H20B H 0.8507 0.3951 0.6058 0.027 Uiso 1 1 calc R . .
H20C H 0.9799 0.4244 0.6214 0.027 Uiso 1 1 calc R . .
C21 C 0.9535(3) 0.2541(2) 0.7407(2) 0.0198(7) Uani 1 1 d . . .
H21A H 0.9651 0.1984 0.7880 0.030 Uiso 1 1 calc R . .
H21B H 1.0303 0.2728 0.7160 0.030 Uiso 1 1 calc R . .
H21C H 0.9032 0.2404 0.6994 0.030 Uiso 1 1 calc R . .
C22 C 0.7854(3) 0.7526(2) 0.64833(18) 0.0118(6) Uani 1 1 d . . .
C23 C 0.7546(3) 0.8969(2) 0.55778(18) 0.0126(6) Uani 1 1 d . . .
C24 C 0.7041(3) 0.9659(2) 0.49130(18) 0.0130(6) Uani 1 1 d . . .
H24 H 0.7342 1.0262 0.4731 0.016 Uiso 1 1 calc R . .
C25 C 0.6077(3) 0.9430(2) 0.45266(18) 0.0138(6) Uani 1 1 d . . .
C26 C 0.5494(3) 1.0091(2) 0.38447(18) 0.0163(6) Uani 1 1 d . . .
H26 H 0.5789 1.0693 0.3631 0.020 Uiso 1 1 calc R . .
C27 C 0.4514(3) 0.9867(2) 0.34957(19) 0.0189(6) Uani 1 1 d . . .
H27 H 0.4137 1.0316 0.3042 0.023 Uiso 1 1 calc R . .
C28 C 0.4050(3) 0.8974(2) 0.3798(2) 0.0191(6) Uani 1 1 d . . .
H28 H 0.3347 0.8842 0.3565 0.023 Uiso 1 1 calc R . .
C29 C 0.4613(3) 0.8304(2) 0.44244(19) 0.0173(6) Uani 1 1 d . . .
H29 H 0.4313 0.7701 0.4609 0.021 Uiso 1 1 calc R . .
C30 C 0.5653(3) 0.8503(2) 0.48064(18) 0.0132(6) Uani 1 1 d . . .
C31 C 0.6231(3) 0.7814(2) 0.54264(18) 0.0121(6) Uani 1 1 d . . .
C32 C 0.5974(3) 0.6810(2) 0.56671(18) 0.0122(6) Uani 1 1 d . . .
C33 C 0.5101(3) 0.6477(2) 0.62543(18) 0.0146(6) Uani 1 1 d . . .
C34 C 0.4898(3) 0.5534(2) 0.6469(2) 0.0199(7) Uani 1 1 d . . .
H34 H 0.4335 0.5293 0.6887 0.024 Uiso 1 1 calc R . .
C35 C 0.5502(3) 0.4936(2) 0.6085(2) 0.0196(7) Uani 1 1 d . . .
C36 C 0.6322(3) 0.5298(2) 0.5472(2) 0.0178(6) Uani 1 1 d . . .
H36 H 0.6709 0.4898 0.5190 0.021 Uiso 1 1 calc R . .
C37 C 0.6590(3) 0.6226(2) 0.52633(19) 0.0148(6) Uani 1 1 d . . .
C38 C 0.4400(3) 0.7127(2) 0.6640(2) 0.0210(7) Uani 1 1 d . . .
H38A H 0.4941 0.7463 0.6882 0.031 Uiso 1 1 calc R . .
H38B H 0.3888 0.6768 0.7074 0.031 Uiso 1 1 calc R . .
H38C H 0.3912 0.7575 0.6216 0.031 Uiso 1 1 calc R . .
C39 C 0.5280(4) 0.3908(2) 0.6344(3) 0.0331(9) Uani 1 1 d . . .
H39A H 0.5781 0.3586 0.6820 0.050 Uiso 1 1 calc R . .
H39B H 0.5470 0.3648 0.5883 0.050 Uiso 1 1 calc R . .
H39C H 0.4446 0.3826 0.6495 0.050 Uiso 1 1 calc R . .
C40 C 0.7485(3) 0.6600(2) 0.4593(2) 0.0230(7) Uani 1 1 d . . .
H40A H 0.7755 0.6108 0.4344 0.035 Uiso 1 1 calc R . .
H40B H 0.8162 0.6806 0.4835 0.035 Uiso 1 1 calc R . .
H40C H 0.7118 0.7128 0.4167 0.035 Uiso 1 1 calc R . .
C41 C 0.9522(3) 0.7921(2) 0.72498(19) 0.0165(6) Uani 1 1 d . . .
H41A H 0.9502 0.7276 0.7599 0.025 Uiso 1 1 calc R . .
H41B H 0.9410 0.8346 0.7595 0.025 Uiso 1 1 calc R . .
H41C H 1.0289 0.8012 0.6969 0.025 Uiso 1 1 calc R . .
C42 C 0.9165(3) 0.9748(2) 0.6091(2) 0.0193(7) Uani 1 1 d . . .
H42A H 0.8970 1.0277 0.5606 0.029 Uiso 1 1 calc R . .
H42B H 0.9996 0.9535 0.6061 0.029 Uiso 1 1 calc R . .
H42C H 0.9037 0.9941 0.6595 0.029 Uiso 1 1 calc R . .
S1 S 0.10127(7) 0.77683(5) 0.50896(5) 0.01588(15) Uani 1 1 d . . .
S2 S 0.17575(7) 0.43352(6) 0.78604(5) 0.01720(16) Uani 1 1 d . . .
S3 S 0.14822(8) 0.00800(6) 0.15427(6) 0.02506(19) Uani 1 1 d . . .
F1 F 0.0640(2) 0.59896(15) 0.54388(14) 0.0299(5) Uani 1 1 d . . .
F2 F 0.0915(2) 0.64661(14) 0.65050(12) 0.0288(5) Uani 1 1 d . . .
F3 F 0.23946(19) 0.62701(15) 0.57307(14) 0.0310(5) Uani 1 1 d . . .
F4 F 0.1767(2) 0.25302(16) 0.85572(15) 0.0412(6) Uani 1 1 d . . .
F5 F 0.2748(2) 0.32654(19) 0.92239(15) 0.0459(7) Uani 1 1 d . . .
F6 F 0.3460(2) 0.30322(19) 0.81095(18) 0.0542(8) Uani 1 1 d . . .
F7 F 0.1140(3) 0.0393(2) -0.00536(17) 0.0627(9) Uani 1 1 d . . .
F8 F 0.1261(2) 0.16289(17) 0.03234(15) 0.0394(6) Uani 1 1 d . . .
F9 F 0.2832(2) 0.0775(2) 0.02575(17) 0.0486(7) Uani 1 1 d . . .
O1 O -0.0257(2) 0.79343(18) 0.51146(16) 0.0294(6) Uani 1 1 d . . .
O2 O 0.1478(2) 0.77449(17) 0.42969(15) 0.0264(5) Uani 1 1 d . . .
O3 O 0.1671(2) 0.82873(17) 0.55173(16) 0.0293(6) Uani 1 1 d . . .
O4 O 0.0733(2) 0.44542(19) 0.83482(17) 0.0290(6) Uani 1 1 d . . .
O5 O 0.1494(2) 0.41412(18) 0.70934(15) 0.0256(5) Uani 1 1 d . . .
O6 O 0.2656(2) 0.49911(18) 0.78126(15) 0.0235(5) Uani 1 1 d . . .
O7 O 0.0242(3) 0.0220(2) 0.16803(18) 0.0406(7) Uani 1 1 d . . .
O8 O 0.1870(3) -0.0844(2) 0.1535(2) 0.0504(9) Uani 1 1 d . . .
O9 O 0.2234(3) 0.0510(2) 0.19947(17) 0.0358(6) Uani 1 1 d . . .
C43 C 0.1260(3) 0.6559(2) 0.5735(2) 0.0172(6) Uani 1 1 d . . .
C44 C 0.2469(3) 0.3228(3) 0.8474(2) 0.0289(8) Uani 1 1 d . . .
C45 C 0.1690(3) 0.0746(3) 0.0465(2) 0.0310(9) Uani 1 1 d . . .
O10 O 0.6430(2) 0.27312(18) 0.82032(18) 0.0314(6) Uani 1 1 d . . .
O11 O 0.8112(2) 1.05768(17) 0.30396(15) 0.0254(5) Uani 1 1 d . . .
C46 C 0.5932(3) 0.2044(3) 0.8571(2) 0.0265(8) Uani 1 1 d . . .
C47 C 0.5349(4) 0.1444(3) 0.8130(3) 0.0399(10) Uani 1 1 d . . .
H47A H 0.5322 0.1760 0.7535 0.060 Uiso 1 1 calc R . .
H47B H 0.4542 0.1337 0.8340 0.060 Uiso 1 1 calc R . .
H47C H 0.5803 0.0845 0.8229 0.060 Uiso 1 1 calc R . .
C48 C 0.5869(4) 0.1737(3) 0.9487(3) 0.0449(11) Uani 1 1 d . . .
H48A H 0.6380 0.2108 0.9714 0.067 Uiso 1 1 calc R . .
H48B H 0.6134 0.1077 0.9689 0.067 Uiso 1 1 calc R . .
H48C H 0.5051 0.1822 0.9662 0.067 Uiso 1 1 calc R . .
C49 C 0.7999(3) 0.9930(2) 0.2758(2) 0.0214(7) Uani 1 1 d . . .
C50 C 0.7340(3) 1.0041(3) 0.1964(2) 0.0317(9) Uani 1 1 d . . .
H50A H 0.6622 0.9694 0.2083 0.048 Uiso 1 1 calc R . .
H50B H 0.7846 0.9799 0.1586 0.048 Uiso 1 1 calc R . .
H50C H 0.7125 1.0703 0.1706 0.048 Uiso 1 1 calc R . .
C51 C 0.8534(4) 0.8975(3) 0.3185(3) 0.0390(10) Uani 1 1 d . . .
H51A H 0.9268 0.8861 0.2904 0.058 Uiso 1 1 calc R . .
H51B H 0.7975 0.8507 0.3168 0.058 Uiso 1 1 calc R . .
H51C H 0.8707 0.8933 0.3762 0.058 Uiso 1 1 calc R . .


_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
Au1 C1 2.030(3) . ?
Au1 C22 2.030(3) . ?
N1 C1 1.327(4) . ?
N1 N2 1.360(4) . ?
N1 C20 1.463(4) . ?
N2 C2 1.338(4) . ?
N2 C21 1.461(4) . ?
N3 C10 1.377(4) . ?
N3 C1 1.391(4) . ?
N3 C2 1.389(4) . ?
N4 C22 1.314(4) . ?
N4 N5 1.360(4) . ?
N4 C41 1.467(4) . ?
N5 C23 1.338(4) . ?
N5 C42 1.462(4) . ?
N6 C31 1.380(4) . ?
N6 C23 1.385(4) . ?
N6 C22 1.408(4) . ?
C2 C3 1.372(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.441(4) . ?
C4 C9 1.443(4) . ?
C5 C6 1.355(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.426(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.363(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.432(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(4) . ?
C10 C11 1.482(4) . ?
C11 C16 1.405(4) . ?
C11 C12 1.406(4) . ?
C12 C13 1.397(4) . ?
C12 C17 1.501(4) . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C14 C18 1.505(4) . ?
C15 C16 1.373(5) . ?
C15 H15 0.9500 . ?
C16 C19 1.512(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.394(4) . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.426(4) . ?
C25 C30 1.445(4) . ?
C26 C27 1.368(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.420(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.439(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C31 C32 1.489(4) . ?
C32 C33 1.397(4) . ?
C32 C37 1.403(4) . ?
C33 C34 1.388(4) . ?
C33 C38 1.502(4) . ?
C34 C35 1.390(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(5) . ?
C35 C39 1.513(4) . ?
C36 C37 1.386(4) . ?
C36 H36 0.9500 . ?
C37 C40 1.513(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S1 O2 1.438(2) . ?
S1 O3 1.446(2) . ?
S1 O1 1.446(3) . ?
S1 C43 1.837(3) . ?
S2 O4 1.443(2) . ?
S2 O5 1.444(2) . ?
S2 O6 1.444(2) . ?
S2 C44 1.832(4) . ?
S3 O8 1.431(3) . ?
S3 O7 1.432(3) . ?
S3 O9 1.446(3) . ?
S3 C45 1.826(4) . ?
F1 C43 1.342(4) . ?
F2 C43 1.321(4) . ?
F3 C43 1.331(4) . ?
F4 C44 1.328(4) . ?
F5 C44 1.326(5) . ?
F6 C44 1.328(4) . ?
F7 C45 1.326(4) . ?
F8 C45 1.338(5) . ?
F9 C45 1.334(4) . ?
O10 C46 1.208(4) . ?
O11 C49 1.210(4) . ?
C46 C48 1.482(6) . ?
C46 C47 1.507(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.503(5) . ?
C49 C50 1.505(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
C1 Au1 C22 171.10(11) . . ?
C1 N1 N2 112.6(2) . . ?
C1 N1 C20 128.2(3) . . ?
N2 N1 C20 119.2(2) . . ?
C2 N2 N1 107.4(2) . . ?
C2 N2 C21 128.8(3) . . ?
N1 N2 C21 123.5(3) . . ?
C10 N3 C1 128.6(3) . . ?
C10 N3 C2 121.9(3) . . ?
C1 N3 C2 109.5(2) . . ?
C22 N4 N5 112.9(3) . . ?
C22 N4 C41 127.9(3) . . ?
N5 N4 C41 119.1(2) . . ?
C23 N5 N4 107.5(2) . . ?
C23 N5 C42 128.5(3) . . ?
N4 N5 C42 123.6(3) . . ?
C31 N6 C23 122.3(3) . . ?
C31 N6 C22 128.6(2) . . ?
C23 N6 C22 109.1(2) . . ?
N1 C1 N3 103.9(3) . . ?
N1 C1 Au1 124.3(2) . . ?
N3 C1 Au1 131.1(2) . . ?
N2 C2 C3 131.3(3) . . ?
N2 C2 N3 106.5(3) . . ?
C3 C2 N3 122.2(3) . . ?
C2 C3 C4 117.8(3) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 C9 120.1(3) . . ?
C5 C4 C9 118.6(3) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 C4 120.6(3) . . ?
C8 C9 C4 119.1(3) . . ?
N3 C10 C9 117.3(3) . . ?
N3 C10 C11 117.7(3) . . ?
C9 C10 C11 124.7(3) . . ?
C16 C11 C12 121.3(3) . . ?
C16 C11 C10 118.4(3) . . ?
C12 C11 C10 120.3(3) . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 C17 120.8(3) . . ?
C11 C12 C17 121.2(3) . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 118.1(3) . . ?
C13 C14 C18 121.7(3) . . ?
C15 C14 C18 120.2(3) . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C11 118.4(3) . . ?
C15 C16 C19 120.4(3) . . ?
C11 C16 C19 121.2(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 N6 103.9(3) . . ?
N4 C22 Au1 125.2(2) . . ?
N6 C22 Au1 130.7(2) . . ?
N5 C23 N6 106.6(3) . . ?
N5 C23 C24 131.6(3) . . ?
N6 C23 C24 121.8(3) . . ?
C25 C24 C23 117.3(3) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 C30 120.1(3) . . ?
C26 C25 C30 118.5(3) . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 C25 121.1(3) . . ?
C29 C30 C25 118.6(3) . . ?
N6 C31 C30 117.1(3) . . ?
N6 C31 C32 117.9(3) . . ?
C30 C31 C32 124.9(3) . . ?
C33 C32 C37 121.5(3) . . ?
C33 C32 C31 120.2(3) . . ?
C37 C32 C31 118.3(3) . . ?
C34 C33 C32 118.4(3) . . ?
C34 C33 C38 121.1(3) . . ?
C32 C33 C38 120.6(3) . . ?
C33 C34 C35 121.5(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 118.8(3) . . ?
C34 C35 C39 120.3(3) . . ?
C36 C35 C39 120.9(3) . . ?
C37 C36 C35 121.7(3) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C32 118.1(3) . . ?
C36 C37 C40 120.6(3) . . ?
C32 C37 C40 121.3(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 S1 O3 115.35(16) . . ?
O2 S1 O1 114.89(16) . . ?
O3 S1 O1 114.28(16) . . ?
O2 S1 C43 103.52(15) . . ?
O3 S1 C43 103.12(15) . . ?
O1 S1 C43 103.38(15) . . ?
O4 S2 O5 114.57(16) . . ?
O4 S2 O6 115.21(15) . . ?
O5 S2 O6 115.58(15) . . ?
O4 S2 C44 103.13(17) . . ?
O5 S2 C44 102.53(17) . . ?
O6 S2 C44 103.23(17) . . ?
O8 S3 O7 115.31(18) . . ?
O8 S3 O9 115.2(2) . . ?
O7 S3 O9 114.36(19) . . ?
O8 S3 C45 102.1(2) . . ?
O7 S3 C45 103.83(19) . . ?
O9 S3 C45 103.55(16) . . ?
F2 C43 F3 109.4(3) . . ?
F2 C43 F1 107.7(3) . . ?
F3 C43 F1 107.1(3) . . ?
F2 C43 S1 111.2(2) . . ?
F3 C43 S1 111.1(2) . . ?
F1 C43 S1 110.2(2) . . ?
F5 C44 F6 107.8(3) . . ?
F5 C44 F4 108.1(3) . . ?
F6 C44 F4 108.0(3) . . ?
F5 C44 S2 111.2(3) . . ?
F6 C44 S2 110.3(3) . . ?
F4 C44 S2 111.3(3) . . ?
F7 C45 F9 107.8(3) . . ?
F7 C45 F8 106.7(4) . . ?
F9 C45 F8 107.0(3) . . ?
F7 C45 S3 112.0(3) . . ?
F9 C45 S3 111.7(3) . . ?
F8 C45 S3 111.3(2) . . ?
O10 C46 C48 121.8(4) . . ?
O10 C46 C47 122.2(4) . . ?
C48 C46 C47 116.0(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O11 C49 C51 120.9(3) . . ?
O11 C49 C50 122.2(3) . . ?
C51 C49 C50 116.9(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
C1 N1 N2 C2 -1.7(3) . . . . ?
C20 N1 N2 C2 176.3(3) . . . . ?
C1 N1 N2 C21 -176.8(3) . . . . ?
C20 N1 N2 C21 1.2(4) . . . . ?
C22 N4 N5 C23 -0.8(3) . . . . ?
C41 N4 N5 C23 176.5(3) . . . . ?
C22 N4 N5 C42 -174.3(3) . . . . ?
C41 N4 N5 C42 3.0(4) . . . . ?
N2 N1 C1 N3 0.4(3) . . . . ?
C20 N1 C1 N3 -177.4(3) . . . . ?
N2 N1 C1 Au1 171.6(2) . . . . ?
C20 N1 C1 Au1 -6.1(4) . . . . ?
C10 N3 C1 N1 178.7(3) . . . . ?
C2 N3 C1 N1 1.1(3) . . . . ?
C10 N3 C1 Au1 8.3(5) . . . . ?
C2 N3 C1 Au1 -169.3(2) . . . . ?
C22 Au1 C1 N1 -53.7(8) . . . . ?
C22 Au1 C1 N3 115.0(7) . . . . ?
N1 N2 C2 C3 -178.4(3) . . . . ?
C21 N2 C2 C3 -3.6(6) . . . . ?
N1 N2 C2 N3 2.3(3) . . . . ?
C21 N2 C2 N3 177.0(3) . . . . ?
C10 N3 C2 N2 -179.9(2) . . . . ?
C1 N3 C2 N2 -2.1(3) . . . . ?
C10 N3 C2 C3 0.7(4) . . . . ?
C1 N3 C2 C3 178.5(3) . . . . ?
N2 C2 C3 C4 179.1(3) . . . . ?
N3 C2 C3 C4 -1.7(4) . . . . ?
C2 C3 C4 C5 178.3(3) . . . . ?
C2 C3 C4 C9 -0.2(4) . . . . ?
C3 C4 C5 C6 179.8(3) . . . . ?
C9 C4 C5 C6 -1.7(4) . . . . ?
C4 C5 C6 C7 -1.6(5) . . . . ?
C5 C6 C7 C8 3.2(5) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C7 C8 C9 C10 176.9(3) . . . . ?
C7 C8 C9 C4 -2.1(4) . . . . ?
C3 C4 C9 C10 3.0(4) . . . . ?
C5 C4 C9 C10 -175.5(3) . . . . ?
C3 C4 C9 C8 -178.0(3) . . . . ?
C5 C4 C9 C8 3.6(4) . . . . ?
C1 N3 C10 C9 -175.2(3) . . . . ?
C2 N3 C10 C9 2.2(4) . . . . ?
C1 N3 C10 C11 10.0(4) . . . . ?
C2 N3 C10 C11 -172.6(3) . . . . ?
C8 C9 C10 N3 177.1(3) . . . . ?
C4 C9 C10 N3 -3.9(4) . . . . ?
C8 C9 C10 C11 -8.6(4) . . . . ?
C4 C9 C10 C11 170.4(3) . . . . ?
N3 C10 C11 C16 84.5(3) . . . . ?
C9 C10 C11 C16 -89.8(4) . . . . ?
N3 C10 C11 C12 -97.6(3) . . . . ?
C9 C10 C11 C12 88.1(4) . . . . ?
C16 C11 C12 C13 -4.1(4) . . . . ?
C10 C11 C12 C13 178.0(3) . . . . ?
C16 C11 C12 C17 174.1(3) . . . . ?
C10 C11 C12 C17 -3.7(4) . . . . ?
C11 C12 C13 C14 2.1(4) . . . . ?
C17 C12 C13 C14 -176.2(3) . . . . ?
C12 C13 C14 C15 1.3(5) . . . . ?
C12 C13 C14 C18 -179.9(3) . . . . ?
C13 C14 C15 C16 -2.8(5) . . . . ?
C18 C14 C15 C16 178.3(3) . . . . ?
C14 C15 C16 C11 0.9(5) . . . . ?
C14 C15 C16 C19 179.9(3) . . . . ?
C12 C11 C16 C15 2.7(4) . . . . ?
C10 C11 C16 C15 -179.4(3) . . . . ?
C12 C11 C16 C19 -176.3(3) . . . . ?
C10 C11 C16 C19 1.6(4) . . . . ?
N5 N4 C22 N6 -1.0(3) . . . . ?
C41 N4 C22 N6 -178.0(3) . . . . ?
N5 N4 C22 Au1 174.2(2) . . . . ?
C41 N4 C22 Au1 -2.8(4) . . . . ?
C31 N6 C22 N4 -177.5(3) . . . . ?
C23 N6 C22 N4 2.3(3) . . . . ?
C31 N6 C22 Au1 7.7(4) . . . . ?
C23 N6 C22 Au1 -172.5(2) . . . . ?
C1 Au1 C22 N4 -54.1(8) . . . . ?
C1 Au1 C22 N6 119.8(7) . . . . ?
N4 N5 C23 N6 2.2(3) . . . . ?
C42 N5 C23 N6 175.3(3) . . . . ?
N4 N5 C23 C24 -179.0(3) . . . . ?
C42 N5 C23 C24 -5.9(5) . . . . ?
C31 N6 C23 N5 177.0(3) . . . . ?
C22 N6 C23 N5 -2.8(3) . . . . ?
C31 N6 C23 C24 -2.0(4) . . . . ?
C22 N6 C23 C24 178.2(3) . . . . ?
N5 C23 C24 C25 -174.6(3) . . . . ?
N6 C23 C24 C25 4.0(4) . . . . ?
C23 C24 C25 C26 179.6(3) . . . . ?
C23 C24 C25 C30 -1.3(4) . . . . ?
C24 C25 C26 C27 -177.1(3) . . . . ?
C30 C25 C26 C27 3.8(4) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C29 -3.0(5) . . . . ?
C27 C28 C29 C30 2.3(5) . . . . ?
C28 C29 C30 C31 -178.5(3) . . . . ?
C28 C29 C30 C25 1.3(4) . . . . ?
C24 C25 C30 C31 -3.7(4) . . . . ?
C26 C25 C30 C31 175.5(3) . . . . ?
C24 C25 C30 C29 176.5(3) . . . . ?
C26 C25 C30 C29 -4.3(4) . . . . ?
C23 N6 C31 C30 -3.0(4) . . . . ?
C22 N6 C31 C30 176.8(3) . . . . ?
C23 N6 C31 C32 173.3(3) . . . . ?
C22 N6 C31 C32 -6.9(4) . . . . ?
C29 C30 C31 N6 -174.5(3) . . . . ?
C25 C30 C31 N6 5.7(4) . . . . ?
C29 C30 C31 C32 9.5(4) . . . . ?
C25 C30 C31 C32 -170.3(3) . . . . ?
N6 C31 C32 C33 96.4(3) . . . . ?
C30 C31 C32 C33 -87.7(4) . . . . ?
N6 C31 C32 C37 -86.5(3) . . . . ?
C30 C31 C32 C37 89.5(4) . . . . ?
C37 C32 C33 C34 3.7(4) . . . . ?
C31 C32 C33 C34 -179.2(3) . . . . ?
C37 C32 C33 C38 -176.2(3) . . . . ?
C31 C32 C33 C38 0.9(4) . . . . ?
C32 C33 C34 C35 -3.0(5) . . . . ?
C38 C33 C34 C35 176.8(3) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C33 C34 C35 C39 178.8(3) . . . . ?
C34 C35 C36 C37 3.0(5) . . . . ?
C39 C35 C36 C37 -176.0(3) . . . . ?
C35 C36 C37 C32 -2.4(5) . . . . ?
C35 C36 C37 C40 -179.9(3) . . . . ?
C33 C32 C37 C36 -1.0(4) . . . . ?
C31 C32 C37 C36 -178.1(3) . . . . ?
C33 C32 C37 C40 176.5(3) . . . . ?
C31 C32 C37 C40 -0.6(4) . . . . ?
O2 S1 C43 F2 177.7(2) . . . . ?
O3 S1 C43 F2 57.1(3) . . . . ?
O1 S1 C43 F2 -62.2(3) . . . . ?
O2 S1 C43 F3 55.5(3) . . . . ?
O3 S1 C43 F3 -65.1(3) . . . . ?
O1 S1 C43 F3 175.6(2) . . . . ?
O2 S1 C43 F1 -63.0(3) . . . . ?
O3 S1 C43 F1 176.5(2) . . . . ?
O1 S1 C43 F1 57.2(3) . . . . ?
O4 S2 C44 F5 -58.8(3) . . . . ?
O5 S2 C44 F5 -178.1(3) . . . . ?
O6 S2 C44 F5 61.5(3) . . . . ?
O4 S2 C44 F6 -178.3(3) . . . . ?
O5 S2 C44 F6 62.4(3) . . . . ?
O6 S2 C44 F6 -58.1(3) . . . . ?
O4 S2 C44 F4 61.7(3) . . . . ?
O5 S2 C44 F4 -57.5(3) . . . . ?
O6 S2 C44 F4 -178.0(3) . . . . ?
O8 S3 C45 F7 54.4(4) . . . . ?
O7 S3 C45 F7 -65.8(3) . . . . ?
O9 S3 C45 F7 174.4(3) . . . . ?
O8 S3 C45 F9 -66.6(3) . . . . ?
O7 S3 C45 F9 173.2(3) . . . . ?
O9 S3 C45 F9 53.4(3) . . . . ?
O8 S3 C45 F8 173.8(3) . . . . ?
O7 S3 C45 F8 53.6(3) . . . . ?
O9 S3 C45 F8 -66.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        21.36
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.120
####################################################################### 
# 
# 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_igl0815a
_database_code_depnum_ccdc_archive 'CCDC 1813614'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-02-20 downloaded from the CCDC.
;

_vrf_PLAT213_igl0815a            
;
PROBLEM: Atom C8 has ADP max/min Ratio ..... 6.4 prolat
      
RESPONSE: These alerts are generated because of unresolved disorder in
the structure. 
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H50 Ag2 F12 N8 O12 S4'
_chemical_formula_weight         1526.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.6473 0.7167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   8.1786(13)
_cell_length_b                   21.633(3)
_cell_length_c                   17.088(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.636(5)
_cell_angle_gamma                90.00
_cell_volume                     3013.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6734
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.65

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.5608
_diffrn_radiation_type           AgK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20982
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         20.26
_reflns_number_total             11415
_reflns_number_gt                8949
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.7504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         11415
_refine_ls_number_parameters     793
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2228
_refine_ls_wR_factor_gt          0.2130
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_restrained_S_all      1.302
_refine_ls_shift/su_max          0.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.74843(11) 0.39971(4) -0.12797(5) 0.0297(2) Uani 1 1 d . . .
Ag2 Ag 0.30818(12) 0.24571(4) 0.62924(5) 0.0337(2) Uani 1 1 d . . .
N1 N 0.7367(10) 0.3247(4) 0.0281(5) 0.0150(17) Uani 1 1 d . . .
N2 N 0.6995(12) 0.2284(4) -0.0089(5) 0.024(2) Uani 1 1 d . . .
N3 N 0.7088(11) 0.2668(4) -0.0731(5) 0.023(2) Uani 1 1 d . . .
N4 N 0.7648(15) 0.4687(5) -0.2090(7) 0.042(3) Uani 1 1 d . . .
N5 N 0.3139(12) 0.3214(4) 0.4746(5) 0.021(2) Uani 1 1 d . . .
N6 N 0.3329(13) 0.4178(4) 0.5109(6) 0.030(2) Uani 1 1 d . . .
N7 N 0.3291(13) 0.3796(4) 0.5745(5) 0.028(2) Uani 1 1 d . . .
N8 N 0.2975(13) 0.1762(5) 0.7119(6) 0.035(2) Uani 1 1 d . . .
C1 C 0.7309(14) 0.3245(5) -0.0546(6) 0.023(2) Uani 1 1 d . . .
C2 C 0.7200(13) 0.2651(4) 0.0563(6) 0.020(2) Uani 1 1 d . . .
C3 C 0.7202(11) 0.2516(5) 0.1325(6) 0.022(2) Uani 1 1 d . . .
H3 H 0.7072 0.2104 0.1503 0.027 Uiso 1 1 calc R . .
C4 C 0.7409(14) 0.3019(5) 0.1857(6) 0.024(2) Uani 1 1 d . . .
C5 C 0.7408(17) 0.2915(7) 0.2674(7) 0.043(3) Uani 1 1 d . . .
H5 H 0.7236 0.2509 0.2864 0.051 Uiso 1 1 calc R . .
C6 C 0.7645(19) 0.3378(6) 0.3175(7) 0.044(3) Uani 1 1 d . . .
H6 H 0.7698 0.3301 0.3724 0.052 Uiso 1 1 calc R . .
C7 C 0.7819(19) 0.3985(8) 0.2894(7) 0.058(4) Uani 1 1 d . . .
H7 H 0.7941 0.4314 0.3263 0.069 Uiso 1 1 calc R . .
C8 C 0.782(2) 0.4118(5) 0.2118(7) 0.046(4) Uani 1 1 d . . .
H8 H 0.7958 0.4531 0.1948 0.056 Uiso 1 1 calc R . .
C9 C 0.7608(14) 0.3626(5) 0.1563(7) 0.024(2) Uani 1 1 d . . .
C10 C 0.7588(12) 0.3747(4) 0.0764(6) 0.019(2) Uani 1 1 d . . .
C11 C 0.7776(14) 0.4375(5) 0.0398(6) 0.0201(13) Uani 1 1 d . . .
C12 C 0.6453(15) 0.4732(5) 0.0166(7) 0.028(3) Uani 1 1 d . . .
C13 C 0.6776(16) 0.5295(5) -0.0198(7) 0.030(3) Uani 1 1 d . . .
H13 H 0.5875 0.5545 -0.0388 0.036 Uiso 1 1 calc R . .
C14 C 0.8340(14) 0.5499(5) -0.0293(7) 0.027(2) Uani 1 1 d . . .
C15 C 0.9604(13) 0.5141(5) -0.0020(8) 0.031(3) Uani 1 1 d . . .
H15 H 1.0680 0.5291 -0.0075 0.037 Uiso 1 1 calc R . .
C16 C 0.9452(15) 0.4562(5) 0.0341(8) 0.033(3) Uani 1 1 d . . .
C17 C 0.4757(14) 0.4520(6) 0.0285(10) 0.047(3) Uani 1 1 d . . .
H17A H 0.4449 0.4185 -0.0083 0.071 Uiso 1 1 calc R . .
H17B H 0.3991 0.4866 0.0193 0.071 Uiso 1 1 calc R . .
H17C H 0.4715 0.4371 0.0825 0.071 Uiso 1 1 calc R . .
C18 C 0.8619(19) 0.6104(6) -0.0706(9) 0.052(4) Uani 1 1 d . . .
H18A H 0.9509 0.6332 -0.0416 0.077 Uiso 1 1 calc R . .
H18B H 0.7612 0.6352 -0.0730 0.077 Uiso 1 1 calc R . .
H18C H 0.8916 0.6021 -0.1240 0.077 Uiso 1 1 calc R . .
C19 C 1.0875(14) 0.4188(6) 0.0670(9) 0.047(3) Uani 1 1 d . . .
H19A H 1.1653 0.4133 0.0269 0.071 Uiso 1 1 calc R . .
H19B H 1.0488 0.3783 0.0833 0.071 Uiso 1 1 calc R . .
H19C H 1.1419 0.4402 0.1125 0.071 Uiso 1 1 calc R . .
C20 C 0.6976(17) 0.2384(6) -0.1509(6) 0.038(3) Uani 1 1 d . . .
H20A H 0.7081 0.2705 -0.1908 0.057 Uiso 1 1 calc R . .
H20B H 0.5913 0.2177 -0.1605 0.057 Uiso 1 1 calc R . .
H20C H 0.7859 0.2081 -0.1537 0.057 Uiso 1 1 calc R . .
C21 C 0.6726(16) 0.1619(5) -0.0114(8) 0.036(3) Uani 1 1 d . . .
H21A H 0.7169 0.1434 0.0382 0.054 Uiso 1 1 calc R . .
H21B H 0.7281 0.1440 -0.0548 0.054 Uiso 1 1 calc R . .
H21C H 0.5547 0.1534 -0.0193 0.054 Uiso 1 1 calc R . .
C22 C 0.7821(17) 0.5075(6) -0.2517(9) 0.040(3) Uani 1 1 d . . .
C23 C 0.804(2) 0.5583(7) -0.3088(9) 0.052(4) Uani 1 1 d . . .
H23A H 0.8574 0.5936 -0.2814 0.077 Uiso 1 1 calc R . .
H23B H 0.6966 0.5710 -0.3331 0.077 Uiso 1 1 calc R . .
H23C H 0.8724 0.5437 -0.3496 0.077 Uiso 1 1 calc R . .
C24 C 0.3166(16) 0.3206(5) 0.5557(7) 0.030(3) Uani 1 1 d . . .
C25 C 0.3270(15) 0.3822(4) 0.4479(6) 0.025(2) Uani 1 1 d . . .
C26 C 0.3242(16) 0.3956(5) 0.3681(6) 0.032(3) Uani 1 1 d . . .
H26 H 0.3215 0.4370 0.3496 0.039 Uiso 1 1 calc R . .
C27 C 0.3253(14) 0.3469(5) 0.3175(6) 0.028(3) Uani 1 1 d . . .
C28 C 0.3231(18) 0.3565(5) 0.2336(7) 0.038(3) Uani 1 1 d . . .
H28 H 0.3251 0.3975 0.2139 0.045 Uiso 1 1 calc R . .
C29 C 0.318(2) 0.3098(7) 0.1835(8) 0.049(4) Uani 1 1 d . . .
H29 H 0.3176 0.3178 0.1288 0.058 Uiso 1 1 calc R . .
C30 C 0.3137(18) 0.2468(7) 0.2112(6) 0.047(3) Uani 1 1 d . . .
H30 H 0.3155 0.2136 0.1748 0.057 Uiso 1 1 calc R . .
C31 C 0.3069(17) 0.2345(6) 0.2882(7) 0.039(3) Uani 1 1 d . . .
H31 H 0.2962 0.1931 0.3057 0.046 Uiso 1 1 calc R . .
C32 C 0.3159(15) 0.2846(5) 0.3435(6) 0.025(2) Uani 1 1 d . . .
C33 C 0.3104(14) 0.2709(5) 0.4229(6) 0.022(2) Uani 1 1 d . . .
C34 C 0.2858(14) 0.2106(5) 0.4572(6) 0.0201(13) Uani 1 1 d . . .
C35 C 0.4206(14) 0.1756(5) 0.4873(7) 0.025(2) Uani 1 1 d . . .
C36 C 0.3906(16) 0.1183(5) 0.5255(8) 0.034(3) Uani 1 1 d . . .
H36 H 0.4807 0.0941 0.5465 0.040 Uiso 1 1 calc R . .
C37 C 0.2332(17) 0.0978(5) 0.5324(7) 0.033(3) Uani 1 1 d . . .
C38 C 0.1011(18) 0.1308(6) 0.4978(8) 0.042(3) Uani 1 1 d . . .
H38 H -0.0074 0.1153 0.4987 0.050 Uiso 1 1 calc R . .
C39 C 0.1309(14) 0.1882(6) 0.4608(7) 0.029(3) Uani 1 1 d . . .
C40 C 0.593(2) 0.1951(8) 0.4781(10) 0.060(4) Uani 1 1 d . . .
H40A H 0.6284 0.1787 0.4287 0.090 Uiso 1 1 calc R . .
H40B H 0.6652 0.1790 0.5221 0.090 Uiso 1 1 calc R . .
H40C H 0.5996 0.2403 0.4776 0.090 Uiso 1 1 calc R . .
C41 C 0.2014(19) 0.0377(6) 0.5763(9) 0.047(4) Uani 1 1 d . . .
H41A H 0.1816 0.0040 0.5384 0.070 Uiso 1 1 calc R . .
H41B H 0.1049 0.0429 0.6061 0.070 Uiso 1 1 calc R . .
H41C H 0.2971 0.0278 0.6123 0.070 Uiso 1 1 calc R . .
C42 C -0.0132(18) 0.2262(8) 0.4262(10) 0.058(4) Uani 1 1 d . . .
H42A H -0.0403 0.2580 0.4639 0.087 Uiso 1 1 calc R . .
H42B H -0.1082 0.1991 0.4147 0.087 Uiso 1 1 calc R . .
H42C H 0.0157 0.2459 0.3776 0.087 Uiso 1 1 calc R . .
C43 C 0.347(2) 0.4845(6) 0.5154(8) 0.044(4) Uani 1 1 d . . .
H43A H 0.4388 0.4956 0.5532 0.067 Uiso 1 1 calc R . .
H43B H 0.2452 0.5019 0.5324 0.067 Uiso 1 1 calc R . .
H43C H 0.3668 0.5010 0.4636 0.067 Uiso 1 1 calc R . .
C44 C 0.3401(19) 0.4067(7) 0.6550(7) 0.047(3) Uani 1 1 d . . .
H44A H 0.2457 0.4339 0.6605 0.070 Uiso 1 1 calc R . .
H44B H 0.4417 0.4307 0.6636 0.070 Uiso 1 1 calc R . .
H44C H 0.3402 0.3735 0.6939 0.070 Uiso 1 1 calc R . .
C45 C 0.2822(15) 0.1375(6) 0.7550(8) 0.032(3) Uani 1 1 d . . .
C46 C 0.267(2) 0.0881(7) 0.8084(9) 0.051(4) Uani 1 1 d . . .
H46A H 0.1816 0.0595 0.7871 0.076 Uiso 1 1 calc R . .
H46B H 0.2372 0.1045 0.8588 0.076 Uiso 1 1 calc R . .
H46C H 0.3718 0.0660 0.8162 0.076 Uiso 1 1 calc R . .
S1 S 0.7980(5) 0.38534(14) 0.55348(19) 0.0393(8) Uani 1 1 d D . .
S2 S 0.2652(5) 0.55454(15) 0.2443(2) 0.0458(9) Uani 1 1 d D . .
S3 S 0.3323(5) 0.59040(16) 0.7489(2) 0.0518(10) Uani 1 1 d D . .
S4 S 0.2408(4) 0.26339(12) 0.94781(17) 0.0276(6) Uani 1 1 d D . .
F1 F 0.9026(14) 0.2810(5) 0.6181(7) 0.086(4) Uani 1 1 d . . .
F2 F 0.7083(13) 0.3249(5) 0.6752(6) 0.072(3) Uani 1 1 d . . .
F3 F 0.9491(16) 0.3585(7) 0.6921(6) 0.101(4) Uani 1 1 d . . .
F4 F 0.0837(13) 0.6491(4) 0.2720(7) 0.080(3) Uani 1 1 d . . .
F5 F 0.3333(14) 0.6611(5) 0.3111(6) 0.070(3) Uani 1 1 d . . .
F6 F 0.1857(15) 0.6017(6) 0.3739(6) 0.087(4) Uani 1 1 d . . .
F7 F 0.1469(10) 0.4957(5) 0.7771(7) 0.076(3) Uani 1 1 d . . .
F8 F 0.3966(9) 0.4837(4) 0.8133(6) 0.053(2) Uani 1 1 d . . .
F9 F 0.2511(16) 0.5436(6) 0.8781(6) 0.090(4) Uani 1 1 d . . .
F10 F 0.1454(13) 0.3654(4) 0.8756(6) 0.070(3) Uani 1 1 d . . .
F11 F 0.3359(12) 0.3159(6) 0.8224(6) 0.078(3) Uani 1 1 d . . .
F12 F 0.0870(14) 0.2809(6) 0.8108(6) 0.090(4) Uani 1 1 d . . .
O1 O 0.6820(12) 0.3510(5) 0.5039(5) 0.052(3) Uani 1 1 d D . .
O2 O 0.9546(12) 0.3921(6) 0.5253(6) 0.069(3) Uani 1 1 d D . .
O3 O 0.7295(18) 0.4384(5) 0.5870(6) 0.074(4) Uani 1 1 d D . .
O4 O 0.4044(13) 0.5288(5) 0.2886(8) 0.074(4) Uani 1 1 d D . .
O5 O 0.1211(14) 0.5177(5) 0.2413(7) 0.068(3) Uani 1 1 d D . .
O6 O 0.3013(18) 0.5830(5) 0.1720(6) 0.071(4) Uani 1 1 d D . .
O7 O 0.370(2) 0.5626(6) 0.6784(7) 0.107(6) Uani 1 1 d D . .
O8 O 0.1930(15) 0.6291(5) 0.7480(9) 0.081(4) Uani 1 1 d D . .
O9 O 0.4691(15) 0.6160(6) 0.7960(10) 0.092(5) Uani 1 1 d D . .
O10 O 0.3617(11) 0.2992(4) 0.9922(5) 0.041(2) Uani 1 1 d D . .
O11 O 0.0830(11) 0.2622(4) 0.9793(6) 0.048(2) Uani 1 1 d D . .
O12 O 0.2974(15) 0.2057(4) 0.9182(6) 0.058(3) Uani 1 1 d D . .
C47 C 0.843(2) 0.3357(7) 0.6374(7) 0.051(4) Uani 1 1 d D . .
C48 C 0.215(2) 0.6195(7) 0.3037(8) 0.055(4) Uani 1 1 d D . .
C49 C 0.273(2) 0.5246(6) 0.8062(8) 0.049(4) Uani 1 1 d D . .
C50 C 0.200(2) 0.3085(7) 0.8584(8) 0.051(4) Uani 1 1 d 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
Ag1 N4 2.047(11) . ?
Ag1 C1 2.065(11) . ?
Ag2 C24 2.056(11) . ?
Ag2 N8 2.070(11) . ?
N1 C10 1.364(13) . ?
N1 C2 1.387(13) . ?
N1 C1 1.410(13) . ?
N2 C2 1.368(13) . ?
N2 N3 1.383(12) . ?
N2 C21 1.456(14) . ?
N3 C1 1.298(15) . ?
N3 C20 1.461(14) . ?
N4 C22 1.128(18) . ?
N5 C24 1.384(14) . ?
N5 C25 1.399(12) . ?
N5 C33 1.404(13) . ?
N6 C25 1.320(14) . ?
N6 N7 1.367(13) . ?
N6 C43 1.450(15) . ?
N7 C24 1.318(14) . ?
N7 C44 1.492(14) . ?
N8 C45 1.130(16) . ?
C2 C3 1.335(15) . ?
C3 C4 1.419(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(17) . ?
C4 C9 1.419(14) . ?
C5 C6 1.32(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.41(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.357(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.428(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(16) . ?
C10 C11 1.509(14) . ?
C11 C12 1.362(17) . ?
C11 C16 1.440(16) . ?
C12 C13 1.401(16) . ?
C12 C17 1.491(16) . ?
C13 C14 1.376(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.345(17) . ?
C14 C18 1.513(16) . ?
C15 C16 1.407(16) . ?
C15 H15 0.9500 . ?
C16 C19 1.490(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.49(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C26 1.394(14) . ?
C26 C27 1.362(16) . ?
C26 H26 0.9500 . ?
C27 C32 1.424(16) . ?
C27 C28 1.448(16) . ?
C28 C29 1.322(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.45(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.348(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.435(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(15) . ?
C33 C34 1.451(14) . ?
C34 C39 1.362(16) . ?
C34 C35 1.400(16) . ?
C35 C36 1.432(16) . ?
C35 C40 1.49(2) . ?
C36 C37 1.376(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(2) . ?
C37 C41 1.533(17) . ?
C38 C39 1.424(17) . ?
C38 H38 0.9500 . ?
C39 C42 1.516(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.417(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
S1 O2 1.411(10) . ?
S1 O3 1.419(10) . ?
S1 O1 1.429(9) . ?
S1 C47 1.806(11) . ?
S2 O5 1.420(9) . ?
S2 O4 1.429(10) . ?
S2 O6 1.433(9) . ?
S2 C48 1.801(12) . ?
S3 O7 1.401(10) . ?
S3 O8 1.413(10) . ?
S3 O9 1.435(10) . ?
S3 C49 1.816(12) . ?
S4 O10 1.425(8) . ?
S4 O12 1.436(8) . ?
S4 O11 1.439(8) . ?
S4 C50 1.821(11) . ?
F1 C47 1.331(17) . ?
F2 C47 1.344(18) . ?
F3 C47 1.316(19) . ?
F4 C48 1.326(19) . ?
F5 C48 1.323(19) . ?
F6 C48 1.299(17) . ?
F7 C49 1.272(18) . ?
F8 C49 1.342(17) . ?
F9 C49 1.320(16) . ?
F10 C50 1.349(19) . ?
F11 C50 1.325(17) . ?
F12 C50 1.32(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
N4 Ag1 C1 174.8(4) . . ?
C24 Ag2 N8 174.6(4) . . ?
C10 N1 C2 122.6(9) . . ?
C10 N1 C1 126.9(9) . . ?
C2 N1 C1 110.5(8) . . ?
C2 N2 N3 106.7(8) . . ?
C2 N2 C21 127.3(10) . . ?
N3 N2 C21 126.0(9) . . ?
C1 N3 N2 113.6(9) . . ?
C1 N3 C20 128.6(9) . . ?
N2 N3 C20 117.8(9) . . ?
C22 N4 Ag1 176.1(13) . . ?
C24 N5 C25 109.9(8) . . ?
C24 N5 C33 128.2(8) . . ?
C25 N5 C33 121.7(8) . . ?
C25 N6 N7 107.1(8) . . ?
C25 N6 C43 128.4(10) . . ?
N7 N6 C43 124.4(10) . . ?
C24 N7 N6 113.3(9) . . ?
C24 N7 C44 127.2(10) . . ?
N6 N7 C44 119.5(9) . . ?
C45 N8 Ag2 175.8(11) . . ?
N3 C1 N1 103.8(9) . . ?
N3 C1 Ag1 128.7(8) . . ?
N1 C1 Ag1 127.4(8) . . ?
C3 C2 N2 131.2(9) . . ?
C3 C2 N1 123.4(9) . . ?
N2 C2 N1 105.4(9) . . ?
C2 C3 C4 116.6(10) . . ?
C2 C3 H3 121.7 . . ?
C4 C3 H3 121.7 . . ?
C5 C4 C3 120.0(10) . . ?
C5 C4 C9 120.4(10) . . ?
C3 C4 C9 119.6(10) . . ?
C6 C5 C4 120.4(13) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.9(12) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 122.6(12) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 118.8(12) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C4 122.0(9) . . ?
C10 C9 C8 120.3(10) . . ?
C4 C9 C8 117.7(10) . . ?
N1 C10 C9 115.8(9) . . ?
N1 C10 C11 118.4(9) . . ?
C9 C10 C11 125.7(9) . . ?
C12 C11 C16 124.0(10) . . ?
C12 C11 C10 121.7(10) . . ?
C16 C11 C10 114.2(10) . . ?
C11 C12 C13 116.6(11) . . ?
C11 C12 C17 120.8(10) . . ?
C13 C12 C17 122.6(11) . . ?
C14 C13 C12 122.8(12) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C13 118.0(11) . . ?
C15 C14 C18 121.3(11) . . ?
C13 C14 C18 120.7(12) . . ?
C14 C15 C16 124.9(10) . . ?
C14 C15 H15 117.5 . . ?
C16 C15 H15 117.5 . . ?
C15 C16 C11 113.4(10) . . ?
C15 C16 C19 123.8(11) . . ?
C11 C16 C19 122.7(11) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 179.3(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 N5 103.2(9) . . ?
N7 C24 Ag2 128.3(8) . . ?
N5 C24 Ag2 128.5(8) . . ?
N6 C25 C26 132.4(10) . . ?
N6 C25 N5 106.4(9) . . ?
C26 C25 N5 121.2(9) . . ?
C27 C26 C25 117.4(10) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C26 C27 C32 122.1(10) . . ?
C26 C27 C28 121.2(10) . . ?
C32 C27 C28 116.6(10) . . ?
C29 C28 C27 122.0(11) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 120.5(12) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.7(12) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.3(12) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C27 120.8(9) . . ?
C33 C32 C31 118.4(10) . . ?
C27 C32 C31 120.8(10) . . ?
C32 C33 N5 116.5(9) . . ?
C32 C33 C34 127.0(9) . . ?
N5 C33 C34 116.3(8) . . ?
C39 C34 C35 120.0(11) . . ?
C39 C34 C33 119.8(11) . . ?
C35 C34 C33 120.2(10) . . ?
C34 C35 C36 118.4(11) . . ?
C34 C35 C40 122.2(11) . . ?
C36 C35 C40 119.3(11) . . ?
C37 C36 C35 121.0(12) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.9(11) . . ?
C36 C37 C41 120.9(12) . . ?
C38 C37 C41 119.2(12) . . ?
C37 C38 C39 118.9(12) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C34 C39 C38 121.5(12) . . ?
C34 C39 C42 119.1(11) . . ?
C38 C39 C42 119.3(12) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N7 C44 H44A 109.5 . . ?
N7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 C46 178.4(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 S1 O3 116.9(9) . . ?
O2 S1 O1 115.5(7) . . ?
O3 S1 O1 113.3(8) . . ?
O2 S1 C47 101.5(7) . . ?
O3 S1 C47 102.9(7) . . ?
O1 S1 C47 104.2(7) . . ?
O5 S2 O4 115.1(8) . . ?
O5 S2 O6 116.1(8) . . ?
O4 S2 O6 114.4(8) . . ?
O5 S2 C48 103.3(8) . . ?
O4 S2 C48 102.3(8) . . ?
O6 S2 C48 102.9(7) . . ?
O7 S3 O8 118.4(11) . . ?
O7 S3 O9 115.7(11) . . ?
O8 S3 O9 111.7(8) . . ?
O7 S3 C49 102.3(7) . . ?
O8 S3 C49 102.7(8) . . ?
O9 S3 C49 103.3(9) . . ?
O10 S4 O12 115.4(7) . . ?
O10 S4 O11 114.5(6) . . ?
O12 S4 O11 116.1(6) . . ?
O10 S4 C50 103.2(7) . . ?
O12 S4 C50 102.3(7) . . ?
O11 S4 C50 102.3(7) . . ?
F3 C47 F1 106.0(13) . . ?
F3 C47 F2 104.0(12) . . ?
F1 C47 F2 107.2(12) . . ?
F3 C47 S1 115.0(11) . . ?
F1 C47 S1 112.8(9) . . ?
F2 C47 S1 111.2(10) . . ?
F6 C48 F5 107.5(12) . . ?
F6 C48 F4 108.6(13) . . ?
F5 C48 F4 105.7(14) . . ?
F6 C48 S2 110.9(12) . . ?
F5 C48 S2 112.6(10) . . ?
F4 C48 S2 111.2(10) . . ?
F7 C49 F9 110.5(13) . . ?
F7 C49 F8 107.0(12) . . ?
F9 C49 F8 106.2(13) . . ?
F7 C49 S3 114.7(12) . . ?
F9 C49 S3 108.7(10) . . ?
F8 C49 S3 109.4(9) . . ?
F12 C50 F11 109.8(14) . . ?
F12 C50 F10 108.7(13) . . ?
F11 C50 F10 107.1(12) . . ?
F12 C50 S4 110.3(10) . . ?
F11 C50 S4 110.4(10) . . ?
F10 C50 S4 110.4(10) . . ?

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
C2 N2 N3 C1 -0.9(12) . . . . ?
C21 N2 N3 C1 178.9(11) . . . . ?
C2 N2 N3 C20 177.5(10) . . . . ?
C21 N2 N3 C20 -2.7(16) . . . . ?
C1 Ag1 N4 C22 -119(15) . . . . ?
C25 N6 N7 C24 -1.6(14) . . . . ?
C43 N6 N7 C24 -179.6(12) . . . . ?
C25 N6 N7 C44 177.9(11) . . . . ?
C43 N6 N7 C44 -0.1(18) . . . . ?
C24 Ag2 N8 C45 106(14) . . . . ?
N2 N3 C1 N1 0.0(12) . . . . ?
C20 N3 C1 N1 -178.2(10) . . . . ?
N2 N3 C1 Ag1 -178.8(8) . . . . ?
C20 N3 C1 Ag1 3.0(17) . . . . ?
C10 N1 C1 N3 179.7(9) . . . . ?
C2 N1 C1 N3 1.0(12) . . . . ?
C10 N1 C1 Ag1 -1.5(15) . . . . ?
C2 N1 C1 Ag1 179.7(7) . . . . ?
N4 Ag1 C1 N3 -5(6) . . . . ?
N4 Ag1 C1 N1 177(5) . . . . ?
N3 N2 C2 C3 179.4(11) . . . . ?
C21 N2 C2 C3 -0.4(19) . . . . ?
N3 N2 C2 N1 1.5(11) . . . . ?
C21 N2 C2 N1 -178.4(10) . . . . ?
C10 N1 C2 C3 1.6(15) . . . . ?
C1 N1 C2 C3 -179.6(10) . . . . ?
C10 N1 C2 N2 179.7(9) . . . . ?
C1 N1 C2 N2 -1.5(11) . . . . ?
N2 C2 C3 C4 -178.4(11) . . . . ?
N1 C2 C3 C4 -0.8(15) . . . . ?
C2 C3 C4 C5 179.3(11) . . . . ?
C2 C3 C4 C9 -0.3(15) . . . . ?
C3 C4 C5 C6 178.1(12) . . . . ?
C9 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C5 C4 C9 C10 -178.9(11) . . . . ?
C3 C4 C9 C10 0.8(17) . . . . ?
C5 C4 C9 C8 0.6(18) . . . . ?
C3 C4 C9 C8 -179.8(12) . . . . ?
C7 C8 C9 C10 179.4(13) . . . . ?
C7 C8 C9 C4 0(2) . . . . ?
C2 N1 C10 C9 -1.0(14) . . . . ?
C1 N1 C10 C9 -179.6(10) . . . . ?
C2 N1 C10 C11 179.3(9) . . . . ?
C1 N1 C10 C11 0.7(15) . . . . ?
C4 C9 C10 N1 -0.1(16) . . . . ?
C8 C9 C10 N1 -179.5(11) . . . . ?
C4 C9 C10 C11 179.5(10) . . . . ?
C8 C9 C10 C11 0.1(18) . . . . ?
N1 C10 C11 C12 86.9(13) . . . . ?
C9 C10 C11 C12 -92.7(15) . . . . ?
N1 C10 C11 C16 -94.7(12) . . . . ?
C9 C10 C11 C16 85.7(13) . . . . ?
C16 C11 C12 C13 4.6(17) . . . . ?
C10 C11 C12 C13 -177.2(10) . . . . ?
C16 C11 C12 C17 -176.6(12) . . . . ?
C10 C11 C12 C17 1.6(18) . . . . ?
C11 C12 C13 C14 -2.8(18) . . . . ?
C17 C12 C13 C14 178.4(12) . . . . ?
C12 C13 C14 C15 -0.3(18) . . . . ?
C12 C13 C14 C18 178.7(12) . . . . ?
C13 C14 C15 C16 1.7(19) . . . . ?
C18 C14 C15 C16 -177.3(13) . . . . ?
C14 C15 C16 C11 0.0(18) . . . . ?
C14 C15 C16 C19 -177.2(13) . . . . ?
C12 C11 C16 C15 -3.3(17) . . . . ?
C10 C11 C16 C15 178.4(10) . . . . ?
C12 C11 C16 C19 173.9(13) . . . . ?
C10 C11 C16 C19 -4.4(17) . . . . ?
Ag1 N4 C22 C23 142(100) . . . . ?
N6 N7 C24 N5 0.5(14) . . . . ?
C44 N7 C24 N5 -178.9(12) . . . . ?
N6 N7 C24 Ag2 179.4(9) . . . . ?
C44 N7 C24 Ag2 0(2) . . . . ?
C25 N5 C24 N7 0.7(14) . . . . ?
C33 N5 C24 N7 176.4(11) . . . . ?
C25 N5 C24 Ag2 -178.2(9) . . . . ?
C33 N5 C24 Ag2 -2.4(19) . . . . ?
N8 Ag2 C24 N7 9(6) . . . . ?
N8 Ag2 C24 N5 -172(5) . . . . ?
N7 N6 C25 C26 178.6(13) . . . . ?
C43 N6 C25 C26 -4(2) . . . . ?
N7 N6 C25 N5 1.9(13) . . . . ?
C43 N6 C25 N5 179.8(12) . . . . ?
C24 N5 C25 N6 -1.7(14) . . . . ?
C33 N5 C25 N6 -177.8(10) . . . . ?
C24 N5 C25 C26 -178.8(11) . . . . ?
C33 N5 C25 C26 5.1(18) . . . . ?
N6 C25 C26 C27 177.1(13) . . . . ?
N5 C25 C26 C27 -6.6(18) . . . . ?
C25 C26 C27 C32 5.2(18) . . . . ?
C25 C26 C27 C28 -179.8(12) . . . . ?
C26 C27 C28 C29 -177.5(14) . . . . ?
C32 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C28 C29 C30 C31 3(2) . . . . ?
C29 C30 C31 C32 -4(2) . . . . ?
C26 C27 C32 C33 -2.1(18) . . . . ?
C28 C27 C32 C33 -177.3(11) . . . . ?
C26 C27 C32 C31 176.0(12) . . . . ?
C28 C27 C32 C31 0.8(18) . . . . ?
C30 C31 C32 C33 -179.3(12) . . . . ?
C30 C31 C32 C27 3(2) . . . . ?
C27 C32 C33 N5 0.3(17) . . . . ?
C31 C32 C33 N5 -177.9(11) . . . . ?
C27 C32 C33 C34 173.9(11) . . . . ?
C31 C32 C33 C34 -4.2(19) . . . . ?
C24 N5 C33 C32 -177.1(11) . . . . ?
C25 N5 C33 C32 -1.8(16) . . . . ?
C24 N5 C33 C34 8.6(17) . . . . ?
C25 N5 C33 C34 -176.1(10) . . . . ?
C32 C33 C34 C39 -83.7(15) . . . . ?
N5 C33 C34 C39 90.0(14) . . . . ?
C32 C33 C34 C35 96.9(15) . . . . ?
N5 C33 C34 C35 -89.4(12) . . . . ?
C39 C34 C35 C36 -3.7(16) . . . . ?
C33 C34 C35 C36 175.7(10) . . . . ?
C39 C34 C35 C40 174.1(12) . . . . ?
C33 C34 C35 C40 -6.5(17) . . . . ?
C34 C35 C36 C37 0.3(18) . . . . ?
C40 C35 C36 C37 -177.6(12) . . . . ?
C35 C36 C37 C38 4.0(19) . . . . ?
C35 C36 C37 C41 -177.6(11) . . . . ?
C36 C37 C38 C39 -4.9(18) . . . . ?
C41 C37 C38 C39 176.6(11) . . . . ?
C35 C34 C39 C38 2.8(17) . . . . ?
C33 C34 C39 C38 -176.6(10) . . . . ?
C35 C34 C39 C42 -178.6(12) . . . . ?
C33 C34 C39 C42 2.0(17) . . . . ?
C37 C38 C39 C34 1.6(18) . . . . ?
C37 C38 C39 C42 -177.1(13) . . . . ?
Ag2 N8 C45 C46 122(50) . . . . ?
O2 S1 C47 F3 60.0(14) . . . . ?
O3 S1 C47 F3 -61.3(14) . . . . ?
O1 S1 C47 F3 -179.7(12) . . . . ?
O2 S1 C47 F1 -61.7(14) . . . . ?
O3 S1 C47 F1 176.9(13) . . . . ?
O1 S1 C47 F1 58.5(14) . . . . ?
O2 S1 C47 F2 177.9(11) . . . . ?
O3 S1 C47 F2 56.6(13) . . . . ?
O1 S1 C47 F2 -61.9(12) . . . . ?
O5 S2 C48 F6 61.9(14) . . . . ?
O4 S2 C48 F6 -57.9(13) . . . . ?
O6 S2 C48 F6 -176.9(12) . . . . ?
O5 S2 C48 F5 -177.5(11) . . . . ?
O4 S2 C48 F5 62.6(13) . . . . ?
O6 S2 C48 F5 -56.4(14) . . . . ?
O5 S2 C48 F4 -59.1(13) . . . . ?
O4 S2 C48 F4 -178.9(11) . . . . ?
O6 S2 C48 F4 62.1(13) . . . . ?
O7 S3 C49 F7 -62.4(14) . . . . ?
O8 S3 C49 F7 60.8(13) . . . . ?
O9 S3 C49 F7 177.1(12) . . . . ?
O7 S3 C49 F9 173.3(13) . . . . ?
O8 S3 C49 F9 -63.4(14) . . . . ?
O9 S3 C49 F9 52.8(14) . . . . ?
O7 S3 C49 F8 57.8(14) . . . . ?
O8 S3 C49 F8 -178.9(11) . . . . ?
O9 S3 C49 F8 -62.7(12) . . . . ?
O10 S4 C50 F12 -179.5(11) . . . . ?
O12 S4 C50 F12 60.3(13) . . . . ?
O11 S4 C50 F12 -60.3(13) . . . . ?
O10 S4 C50 F11 58.9(13) . . . . ?
O12 S4 C50 F11 -61.3(14) . . . . ?
O11 S4 C50 F11 178.1(12) . . . . ?
O10 S4 C50 F10 -59.4(12) . . . . ?
O12 S4 C50 F10 -179.6(11) . . . . ?
O11 S4 C50 F10 59.8(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        20.26
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.609
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.183
