# 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_bayes4_0m
_database_code_depnum_ccdc_archive 'CCDC 1404189'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H45 Ag2 N9, 2(F6 P)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C36 H45 Ag2 F12 N9 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1109.49
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   12.6948(6)
_cell_length_b                   13.5073(6)
_cell_length_c                   14.4562(7)
_cell_angle_alpha                94.699(2)
_cell_angle_beta                 105.537(2)
_cell_angle_gamma                112.654(2)
_cell_volume                     2155.71(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.4629
_cell_measurement_theta_max      24.0438
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            brown

_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    1.074
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Kaposi
scanspeed                           60 s per frame
dx                                  35 mm
2918 frames measured in 9 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;

_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16


# number of measured reflections (redundant set)
_diffrn_reflns_number            65786
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_full        26.87
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9239
# number of observed reflections (> n sig(I))
_reflns_number_gt                6537
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 2008), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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)+(0.0480P)²+0.4434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         9239
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.107

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

_atom_site_disorder_assembly
_atom_site_disorder_group

Ag1 Ag Uani 0.78652(2) 0.84798(2) 0.35373(2) 1.000 0.0218(1) d . . .
Ag2 Ag Uani 0.70730(2) 0.62769(2) 0.18170(2) 1.000 0.0221(1) d . . .
N1 N Uani 0.5251(3) 0.7200(3) 0.3513(2) 1.000 0.0225(10) d . . .
N2 N Uani 0.6134(3) 0.6141(2) 0.3691(2) 1.000 0.0191(9) d . . .
N3 N Uani 0.7461(3) 0.5648(2) 0.3129(2) 1.000 0.0203(9) d . . .
N4 N Uani 0.9086(3) 1.0920(3) 0.3301(2) 1.000 0.0257(10) d . . .
N5 N Uani 1.0396(3) 1.0298(2) 0.3826(2) 1.000 0.0209(9) d . . .
N6 N Uani 1.0158(3) 0.8594(3) 0.4184(2) 1.000 0.0275(10) d . . .
N7 N Uani 0.8046(3) 0.6864(2) 0.0082(2) 1.000 0.0211(9) d . . .
N8 N Uani 0.6223(3) 0.6675(2) -0.0261(2) 1.000 0.0188(9) d . . .
N9 N Uani 0.4862(3) 0.6074(2) 0.0598(2) 1.000 0.0209(9) d . . .
C1 C Uani 0.6328(3) 0.7178(3) 0.3591(2) 1.000 0.0201(11) d . . .
C2 C Uani 0.4411(3) 0.6199(3) 0.3551(3) 1.000 0.0268(11) d . . .
C3 C Uani 0.4955(3) 0.5524(3) 0.3666(3) 1.000 0.0246(11) d . . .
C4 C Uani 0.7038(3) 0.5731(3) 0.3860(2) 1.000 0.0174(10) d . . .
C5 C Uani 0.7378(3) 0.5418(3) 0.4738(3) 1.000 0.0231(11) d . . .
C6 C Uani 0.8179(3) 0.4938(3) 0.4835(3) 1.000 0.0254(11) d . . .
C7 C Uani 0.8604(3) 0.4808(3) 0.4073(3) 1.000 0.0244(11) d . . .
C8 C Uani 0.8255(3) 0.5193(3) 0.3246(3) 1.000 0.0219(11) d . . .
C9 C Uani 0.5008(4) 0.8174(3) 0.3425(3) 1.000 0.0287(12) d . . .
C10 C Uani 0.4451(4) 0.8181(4) 0.2355(3) 1.000 0.0408(16) d . . .
C11 C Uani 0.4258(5) 0.9192(4) 0.2251(3) 1.000 0.0454(17) d . . .
C12 C Uani 0.3763(5) 0.9232(5) 0.1173(4) 1.000 0.062(2) d . . .
C13 C Uani 0.9175(3) 0.9994(3) 0.3506(3) 1.000 0.0220(11) d . . .
C14 C Uani 1.0205(4) 1.1771(3) 0.3474(3) 1.000 0.0295(12) d . . .
C15 C Uani 1.1026(4) 1.1389(3) 0.3809(3) 1.000 0.0271(12) d . . .
C16 C Uani 1.0914(3) 0.9553(3) 0.4102(3) 1.000 0.0206(11) d . . .
C17 C Uani 1.2130(3) 0.9844(3) 0.4259(3) 1.000 0.0279(12) d . . .
C18 C Uani 1.2567(4) 0.9079(3) 0.4517(3) 1.000 0.0342(16) d . . .
C19 C Uani 1.1801(4) 0.8074(3) 0.4597(3) 1.000 0.0344(12) d . . .
C20 C Uani 1.0607(4) 0.7865(3) 0.4417(3) 1.000 0.0370(14) d . . .
C21 C Uani 0.7918(3) 1.0972(3) 0.2878(3) 1.000 0.0308(12) d . . .
C22 C Uani 0.7781(4) 1.1279(3) 0.1882(3) 1.000 0.0352(14) d . . .
C23 C Uani 0.7969(4) 1.0563(4) 0.1141(3) 1.000 0.0387(14) d . . .
C24 C Uani 0.7055(4) 0.9378(4) 0.0844(3) 1.000 0.0470(17) d . . .
C25 C Uani 0.7158(3) 0.6681(3) 0.0474(2) 1.000 0.0195(11) d . . .
C26 C Uani 0.7686(3) 0.6978(3) -0.0884(3) 1.000 0.0239(11) d . . .
C27 C Uani 0.6548(3) 0.6864(3) -0.1102(3) 1.000 0.0230(11) d . . .
C28 C Uani 0.5072(3) 0.6481(3) -0.0174(3) 1.000 0.0194(11) d . . .
C29 C Uani 0.4255(3) 0.6710(3) -0.0870(3) 1.000 0.0264(12) d . . .
C30 C Uani 0.3146(3) 0.6473(3) -0.0750(3) 1.000 0.0259(12) d . . .
C31 C Uani 0.2893(3) 0.6038(3) 0.0033(3) 1.000 0.0264(12) d . . .
C32 C Uani 0.3782(3) 0.5858(3) 0.0688(3) 1.000 0.0217(11) d . . .
C33 C Uani 0.9250(3) 0.6942(3) 0.0609(3) 1.000 0.0255(11) d . . .
C34 C Uani 1.0223(4) 0.8070(4) 0.0745(4) 1.000 0.0504(17) d . . .
C35 C Uani 1.0113(4) 0.8969(4) 0.1311(4) 1.000 0.0561(17) d . . .
C36 C Uani 1.1098(4) 1.0099(4) 0.1458(4) 1.000 0.0531(17) d . . .
P1 P Uani 0.50729(9) 1.22078(8) 0.36888(7) 1.000 0.0255(3) d . . .
F1 F Uani 0.6059(2) 1.2008(2) 0.33168(17) 1.000 0.0400(8) d . . .
F2 F Uani 0.4786(2) 1.11139(19) 0.41163(18) 1.000 0.0410(8) d . . .
F3 F Uani 0.4090(2) 1.2429(2) 0.4073(2) 1.000 0.0465(9) d . . .
F4 F Uani 0.5353(2) 1.33122(17) 0.32622(15) 1.000 0.0334(7) d . . .
F5 F Uani 0.60841(19) 1.28949(18) 0.47154(15) 1.000 0.0327(7) d . . .
F6 F Uani 0.4060(2) 1.15311(19) 0.26663(17) 1.000 0.0449(8) d . . .
P2 P Uani 0.07481(9) 0.45828(8) 0.21891(7) 1.000 0.0223(3) d . . .
F7 F Uani 0.1606(2) 0.5095(2) 0.15653(16) 1.000 0.0380(8) d . . .
F8 F Uani 0.0100(2) 0.34393(19) 0.14233(17) 1.000 0.0396(8) d . . .
F9 F Uani -0.0109(2) 0.40560(17) 0.28268(16) 1.000 0.0307(8) d . . .
F10 F Uani 0.1404(2) 0.57173(17) 0.29768(16) 1.000 0.0331(7) d . . .
F11 F Uani 0.1709(2) 0.41847(19) 0.28069(17) 1.000 0.0362(8) d . . .
F12 F Uani -0.0215(2) 0.4981(2) 0.15968(17) 1.000 0.0405(9) d . . .
H2 H Uiso 0.35960 0.60220 0.35040 1.000 0.0320 c R . .
H3 H Uiso 0.46100 0.47790 0.37200 1.000 0.0300 c R . .
H5 H Uiso 0.70750 0.55270 0.52530 1.000 0.0280 c R . .
H6 H Uiso 0.84330 0.47010 0.54210 1.000 0.0300 c R . .
H7 H Uiso 0.91310 0.44570 0.41180 1.000 0.0290 c R . .
H8 H Uiso 0.85850 0.51370 0.27380 1.000 0.0260 c R . .
H9A H Uiso 0.57720 0.88430 0.37230 1.000 0.0350 c R . .
H9B H Uiso 0.44510 0.81790 0.37890 1.000 0.0350 c R . .
H10A H Uiso 0.49900 0.81350 0.19850 1.000 0.0490 c R . .
H10B H Uiso 0.36680 0.75290 0.20680 1.000 0.0490 c R . .
H11A H Uiso 0.50330 0.98450 0.25710 1.000 0.0550 c R . .
H11B H Uiso 0.36840 0.92170 0.25900 1.000 0.0550 c R . .
H12A H Uiso 0.43370 0.92220 0.08380 1.000 0.0930 c R . .
H12B H Uiso 0.36460 0.99050 0.11330 1.000 0.0930 c R . .
H12C H Uiso 0.29880 0.85940 0.08570 1.000 0.0930 c R . .
H14 H Uiso 1.03600 1.24940 0.33730 1.000 0.0350 c R . .
H15 H Uiso 1.18770 1.17870 0.40000 1.000 0.0320 c R . .
H17 H Uiso 1.26440 1.05440 0.41920 1.000 0.0330 c R . .
H18 H Uiso 1.33980 0.92500 0.46380 1.000 0.0410 c R . .
H19 H Uiso 1.20840 0.75370 0.47710 1.000 0.0410 c R . .
H20 H Uiso 1.00700 0.71630 0.44610 1.000 0.0450 c R . .
H21A H Uiso 0.78530 1.15200 0.33310 1.000 0.0370 c R . .
H21B H Uiso 0.72550 1.02490 0.28130 1.000 0.0370 c R . .
H22A H Uiso 0.69620 1.12450 0.16110 1.000 0.0420 c R . .
H22B H Uiso 0.83680 1.20470 0.19710 1.000 0.0420 c R . .
H23A H Uiso 0.79500 1.08770 0.05450 1.000 0.0460 c R . .
H23B H Uiso 0.87840 1.05870 0.14170 1.000 0.0460 c R . .
H24A H Uiso 0.62410 0.93410 0.05870 1.000 0.0710 c R . .
H24B H Uiso 0.71150 0.90360 0.14160 1.000 0.0710 c R . .
H24C H Uiso 0.72160 0.89870 0.03350 1.000 0.0710 c R . .
H26 H Uiso 0.81580 0.71100 -0.13090 1.000 0.0290 c R . .
H27 H Uiso 0.60570 0.69050 -0.17090 1.000 0.0280 c R . .
H29 H Uiso 0.44480 0.70150 -0.14040 1.000 0.0320 c R . .
H30 H Uiso 0.25560 0.66120 -0.12110 1.000 0.0310 c R . .
H31 H Uiso 0.21310 0.58680 0.01210 1.000 0.0320 c R . .
H32 H Uiso 0.36150 0.55630 0.12340 1.000 0.0260 c R . .
H33A H Uiso 0.94140 0.64010 0.02370 1.000 0.0310 c R . .
H33B H Uiso 0.92630 0.67580 0.12600 1.000 0.0310 c R . .
H34A H Uiso 1.10120 0.80690 0.10810 1.000 0.0610 c R . .
H34B H Uiso 1.02270 0.82290 0.00890 1.000 0.0610 c R . .
H35A H Uiso 1.00990 0.88060 0.19640 1.000 0.0670 c R . .
H35B H Uiso 0.93280 0.89760 0.09710 1.000 0.0670 c R . .
H36A H Uiso 1.11300 1.02710 0.08180 1.000 0.0790 c R . .
H36B H Uiso 1.18750 1.01220 0.18390 1.000 0.0790 c R . .
H36C H Uiso 1.09280 1.06400 0.18130 1.000 0.0790 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.090(4) . . yes
Ag1 C13 2.094(4) . . yes
Ag2 N3 2.156(3) . . yes
Ag2 C25 2.078(3) . . yes
P1 F2 1.598(3) . . yes
P1 F3 1.608(3) . . yes
P1 F4 1.610(2) . . yes
P1 F5 1.596(2) . . yes
P1 F6 1.590(3) . . yes
P1 F1 1.589(3) . . yes
P2 F8 1.594(3) . . yes
P2 F9 1.609(3) . . yes
P2 F7 1.589(3) . . yes
P2 F11 1.605(3) . . yes
P2 F12 1.593(3) . . yes
P2 F10 1.601(2) . . yes
N1 C9 1.470(6) . . yes
N1 C1 1.354(6) . . yes
N1 C2 1.379(5) . . yes
N2 C1 1.353(5) . . yes
N2 C3 1.393(6) . . yes
N2 C4 1.430(6) . . yes
N3 C4 1.322(5) . . yes
N3 C8 1.351(6) . . yes
N4 C21 1.476(6) . . yes
N4 C13 1.348(5) . . yes
N4 C14 1.381(6) . . yes
N5 C16 1.428(5) . . yes
N5 C15 1.386(5) . . yes
N5 C13 1.371(6) . . yes
N6 C16 1.320(5) . . yes
N6 C20 1.339(6) . . yes
N7 C25 1.343(5) . . yes
N7 C26 1.389(5) . . yes
N7 C33 1.472(6) . . yes
N8 C27 1.397(5) . . yes
N8 C28 1.424(6) . . yes
N8 C25 1.361(5) . . yes
N9 C28 1.329(5) . . yes
N9 C32 1.333(6) . . yes
C2 C3 1.336(6) . . no
C4 C5 1.382(5) . . no
C5 C6 1.386(6) . . no
C6 C7 1.377(6) . . no
C7 C8 1.375(6) . . no
C9 C10 1.521(6) . . no
C10 C11 1.490(8) . . no
C11 C12 1.530(7) . . no
C14 C15 1.331(7) . . no
C16 C17 1.385(6) . . no
C17 C18 1.382(6) . . no
C18 C19 1.368(6) . . no
C19 C20 1.376(8) . . no
C21 C22 1.515(6) . . no
C22 C23 1.512(7) . . no
C23 C24 1.511(7) . . no
C26 C27 1.337(6) . . no
C28 C29 1.387(6) . . no
C29 C30 1.381(6) . . no
C30 C31 1.374(6) . . no
C31 C32 1.381(6) . . no
C33 C34 1.502(7) . . no
C34 C35 1.481(8) . . no
C35 C36 1.508(7) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C12 H12B 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12C 0.9800 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21A 0.9900 . . no
C21 H21B 0.9900 . . no
C22 H22B 0.9900 . . no
C22 H22A 0.9900 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C24 H24A 0.9800 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33A 0.9900 . . no
C33 H33B 0.9900 . . no
C34 H34A 0.9900 . . no
C34 H34B 0.9900 . . no
C35 H35B 0.9900 . . no
C35 H35A 0.9900 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36A 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C13 166.72(16) . . . yes
N3 Ag2 C25 158.89(15) . . . yes
F2 P1 F4 179.46(16) . . . yes
F2 P1 F5 89.91(13) . . . yes
F2 P1 F6 90.42(14) . . . yes
F3 P1 F4 89.48(14) . . . yes
F3 P1 F5 89.45(14) . . . yes
F3 P1 F6 90.13(15) . . . yes
F4 P1 F5 90.06(12) . . . yes
F4 P1 F6 89.61(13) . . . yes
F5 P1 F6 179.47(15) . . . yes
F1 P1 F2 90.59(15) . . . yes
F1 P1 F3 179.12(15) . . . yes
F1 P1 F4 89.96(14) . . . yes
F1 P1 F5 89.88(14) . . . yes
F1 P1 F6 90.53(14) . . . yes
F2 P1 F3 89.98(15) . . . yes
F8 P2 F12 91.01(14) . . . yes
F9 P2 F10 89.99(13) . . . yes
F9 P2 F11 89.13(14) . . . yes
F9 P2 F12 89.77(14) . . . yes
F10 P2 F11 89.38(13) . . . yes
F10 P2 F12 89.97(14) . . . yes
F11 P2 F12 178.71(15) . . . yes
F8 P2 F9 89.25(13) . . . yes
F8 P2 F10 178.76(14) . . . yes
F7 P2 F8 90.60(14) . . . yes
F7 P2 F9 179.22(15) . . . yes
F7 P2 F10 90.16(13) . . . yes
F7 P2 F11 90.10(15) . . . yes
F7 P2 F12 91.01(14) . . . yes
F8 P2 F11 89.64(14) . . . yes
C1 N1 C2 111.6(4) . . . yes
C1 N1 C9 124.5(4) . . . yes
C2 N1 C9 123.9(4) . . . yes
C3 N2 C4 123.2(3) . . . yes
C1 N2 C4 124.7(3) . . . yes
C1 N2 C3 112.0(4) . . . yes
C4 N3 C8 117.0(3) . . . yes
Ag2 N3 C8 117.8(3) . . . yes
Ag2 N3 C4 125.1(3) . . . yes
C14 N4 C21 125.1(4) . . . yes
C13 N4 C14 111.8(4) . . . yes
C13 N4 C21 123.0(4) . . . yes
C15 N5 C16 125.9(4) . . . yes
C13 N5 C15 111.1(4) . . . yes
C13 N5 C16 123.0(3) . . . yes
C16 N6 C20 117.0(4) . . . yes
C26 N7 C33 124.3(4) . . . yes
C25 N7 C26 111.3(3) . . . yes
C25 N7 C33 124.4(3) . . . yes
C27 N8 C28 125.5(3) . . . yes
C25 N8 C27 110.6(4) . . . yes
C25 N8 C28 123.8(3) . . . yes
C28 N9 C32 117.0(4) . . . yes
Ag1 C1 N1 125.9(3) . . . yes
Ag1 C1 N2 130.8(3) . . . yes
N1 C1 N2 103.4(4) . . . yes
N1 C2 C3 107.4(4) . . . yes
N2 C3 C2 105.6(3) . . . yes
N3 C4 C5 124.7(4) . . . yes
N2 C4 N3 116.0(3) . . . yes
N2 C4 C5 119.3(3) . . . yes
C4 C5 C6 117.2(4) . . . no
C5 C6 C7 119.3(4) . . . no
C6 C7 C8 119.1(4) . . . no
N3 C8 C7 122.6(4) . . . yes
N1 C9 C10 111.0(3) . . . yes
C9 C10 C11 111.6(4) . . . no
C10 C11 C12 111.8(4) . . . no
Ag1 C13 N5 125.1(3) . . . yes
Ag1 C13 N4 131.1(3) . . . yes
N4 C13 N5 103.4(3) . . . yes
N4 C14 C15 107.1(4) . . . yes
N5 C15 C14 106.6(4) . . . yes
N5 C16 C17 120.7(3) . . . yes
N6 C16 C17 123.9(4) . . . yes
N5 C16 N6 115.4(4) . . . yes
C16 C17 C18 117.5(4) . . . no
C17 C18 C19 119.9(5) . . . no
C18 C19 C20 118.0(4) . . . no
N6 C20 C19 123.8(4) . . . yes
N4 C21 C22 112.0(4) . . . yes
C21 C22 C23 114.8(4) . . . no
C22 C23 C24 115.0(4) . . . no
Ag2 C25 N8 125.4(3) . . . yes
Ag2 C25 N7 129.5(3) . . . yes
N7 C25 N8 104.6(3) . . . yes
N7 C26 C27 107.0(4) . . . yes
N8 C27 C26 106.5(4) . . . yes
N8 C28 C29 120.2(4) . . . yes
N9 C28 C29 124.4(4) . . . yes
N8 C28 N9 115.4(4) . . . yes
C28 C29 C30 116.8(4) . . . no
C29 C30 C31 120.3(4) . . . no
C30 C31 C32 117.8(4) . . . no
N9 C32 C31 123.7(4) . . . yes
N7 C33 C34 111.8(3) . . . yes
C33 C34 C35 115.5(5) . . . no
C34 C35 C36 115.5(5) . . . no
C3 C2 H2 126.00 . . . no
N1 C2 H2 126.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
C4 C5 H5 121.00 . . . no
C6 C5 H5 121.00 . . . no
C7 C6 H6 120.00 . . . no
C5 C6 H6 120.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 119.00 . . . no
N3 C8 H8 119.00 . . . no
C10 C9 H9A 110.00 . . . no
N1 C9 H9A 109.00 . . . no
N1 C9 H9B 109.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
C11 C10 H10A 109.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C11 C10 H10B 109.00 . . . no
H10A C10 H10B 108.00 . . . no
H11A C11 H11B 108.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C12 C11 H11A 109.00 . . . no
C12 C11 H11B 109.00 . . . no
C11 C12 H12C 109.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
H12B C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
C15 C14 H14 126.00 . . . no
N4 C14 H14 126.00 . . . no
N5 C15 H15 127.00 . . . no
C14 C15 H15 127.00 . . . no
C16 C17 H17 121.00 . . . no
C18 C17 H17 121.00 . . . no
C19 C18 H18 120.00 . . . no
C17 C18 H18 120.00 . . . no
C20 C19 H19 121.00 . . . no
C18 C19 H19 121.00 . . . no
C19 C20 H20 118.00 . . . no
N6 C20 H20 118.00 . . . no
N4 C21 H21A 109.00 . . . no
H21A C21 H21B 108.00 . . . no
C22 C21 H21B 109.00 . . . no
N4 C21 H21B 109.00 . . . no
C22 C21 H21A 109.00 . . . no
C21 C22 H22A 109.00 . . . no
C23 C22 H22A 109.00 . . . no
C23 C22 H22B 108.00 . . . no
C21 C22 H22B 109.00 . . . no
H22A C22 H22B 108.00 . . . no
C22 C23 H23B 109.00 . . . no
C24 C23 H23A 109.00 . . . no
C22 C23 H23A 109.00 . . . no
H23A C23 H23B 107.00 . . . no
C24 C23 H23B 108.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C23 C24 H24A 110.00 . . . no
C23 C24 H24B 110.00 . . . no
C23 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
C27 C26 H26 127.00 . . . no
N7 C26 H26 127.00 . . . no
N8 C27 H27 127.00 . . . no
C26 C27 H27 127.00 . . . no
C28 C29 H29 122.00 . . . no
C30 C29 H29 122.00 . . . no
C31 C30 H30 120.00 . . . no
C29 C30 H30 120.00 . . . no
C30 C31 H31 121.00 . . . no
C32 C31 H31 121.00 . . . no
C31 C32 H32 118.00 . . . no
N9 C32 H32 118.00 . . . no
H33A C33 H33B 108.00 . . . no
N7 C33 H33A 109.00 . . . no
N7 C33 H33B 109.00 . . . no
C34 C33 H33A 109.00 . . . no
C34 C33 H33B 109.00 . . . no
C35 C34 H34A 108.00 . . . no
C33 C34 H34A 108.00 . . . no
C33 C34 H34B 108.00 . . . no
C35 C34 H34B 108.00 . . . no
H34A C34 H34B 107.00 . . . no
C34 C35 H35B 108.00 . . . no
C34 C35 H35A 108.00 . . . no
H35A C35 H35B 107.00 . . . no
C36 C35 H35A 108.00 . . . no
C36 C35 H35B 108.00 . . . no
H36B C36 H36C 109.00 . . . no
C35 C36 H36A 109.00 . . . no
C35 C36 H36B 109.00 . . . no
C35 C36 H36C 109.00 . . . no
H36A C36 H36B 110.00 . . . no
H36A C36 H36C 109.00 . . . no

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
C25 Ag2 N3 C4 174.8(3) . . . . no
C25 Ag2 N3 C8 -0.9(5) . . . . no
N3 Ag2 C25 N7 -23.8(6) . . . . no
N3 Ag2 C25 N8 147.0(3) . . . . no
C2 N1 C1 Ag1 178.4(2) . . . . no
C2 N1 C1 N2 -0.8(4) . . . . no
C9 N1 C1 Ag1 -3.2(4) . . . . no
C9 N1 C1 N2 177.7(3) . . . . no
C1 N1 C2 C3 0.7(4) . . . . no
C9 N1 C2 C3 -177.8(3) . . . . no
C1 N1 C9 C10 95.5(4) . . . . no
C2 N1 C9 C10 -86.2(5) . . . . no
C3 N2 C1 Ag1 -178.5(2) . . . . no
C3 N2 C1 N1 0.6(4) . . . . no
C4 N2 C1 Ag1 4.9(4) . . . . no
C4 N2 C1 N1 -176.0(3) . . . . no
C1 N2 C3 C2 -0.2(4) . . . . no
C4 N2 C3 C2 176.4(3) . . . . no
C1 N2 C4 N3 -67.5(4) . . . . no
C1 N2 C4 C5 114.7(4) . . . . no
C3 N2 C4 N3 116.3(4) . . . . no
C3 N2 C4 C5 -61.6(5) . . . . no
Ag2 N3 C4 N2 8.7(4) . . . . no
Ag2 N3 C4 C5 -173.7(3) . . . . no
C8 N3 C4 N2 -175.6(3) . . . . no
C8 N3 C4 C5 2.1(5) . . . . no
Ag2 N3 C8 C7 177.3(3) . . . . no
C4 N3 C8 C7 1.2(5) . . . . no
C14 N4 C13 Ag1 173.2(3) . . . . no
C14 N4 C13 N5 0.7(4) . . . . no
C21 N4 C13 Ag1 -10.7(6) . . . . no
C21 N4 C13 N5 176.7(3) . . . . no
C13 N4 C14 C15 -0.9(5) . . . . no
C21 N4 C14 C15 -176.9(4) . . . . no
C13 N4 C21 C22 -118.2(4) . . . . no
C14 N4 C21 C22 57.3(5) . . . . no
C15 N5 C13 Ag1 -173.4(3) . . . . no
C15 N5 C13 N4 -0.2(4) . . . . no
C16 N5 C13 Ag1 8.6(5) . . . . no
C16 N5 C13 N4 -178.2(3) . . . . no
C13 N5 C15 C14 -0.3(5) . . . . no
C16 N5 C15 C14 177.6(4) . . . . no
C13 N5 C16 N6 -10.6(5) . . . . no
C13 N5 C16 C17 168.9(4) . . . . no
C15 N5 C16 N6 171.7(3) . . . . no
C15 N5 C16 C17 -8.8(6) . . . . no
C20 N6 C16 N5 178.3(3) . . . . no
C20 N6 C16 C17 -1.2(6) . . . . no
C16 N6 C20 C19 1.8(6) . . . . no
C26 N7 C25 Ag2 172.5(3) . . . . no
C26 N7 C25 N8 0.3(4) . . . . no
C33 N7 C25 Ag2 -7.9(5) . . . . no
C33 N7 C25 N8 179.9(3) . . . . no
C25 N7 C26 C27 0.0(4) . . . . no
C33 N7 C26 C27 -179.6(3) . . . . no
C25 N7 C33 C34 -114.9(4) . . . . no
C26 N7 C33 C34 64.7(5) . . . . no
C27 N8 C25 Ag2 -173.1(3) . . . . no
C27 N8 C25 N7 -0.5(4) . . . . no
C28 N8 C25 Ag2 5.8(5) . . . . no
C28 N8 C25 N7 178.5(3) . . . . no
C25 N8 C27 C26 0.5(4) . . . . no
C28 N8 C27 C26 -178.4(3) . . . . no
C25 N8 C28 N9 -13.7(5) . . . . no
C25 N8 C28 C29 166.6(4) . . . . no
C27 N8 C28 N9 165.1(3) . . . . no
C27 N8 C28 C29 -14.6(5) . . . . no
C32 N9 C28 N8 -178.4(3) . . . . no
C32 N9 C28 C29 1.3(5) . . . . no
C28 N9 C32 C31 -0.3(5) . . . . no
N1 C2 C3 N2 -0.3(4) . . . . no
N2 C4 C5 C6 174.6(3) . . . . no
N3 C4 C5 C6 -3.1(6) . . . . no
C4 C5 C6 C7 0.8(6) . . . . no
C5 C6 C7 C8 2.2(6) . . . . no
C6 C7 C8 N3 -3.4(6) . . . . no
N1 C9 C10 C11 -177.1(4) . . . . no
C9 C10 C11 C12 176.9(5) . . . . no
N4 C14 C15 N5 0.7(5) . . . . no
N5 C16 C17 C18 -179.5(4) . . . . no
N6 C16 C17 C18 -0.1(6) . . . . no
C16 C17 C18 C19 0.8(6) . . . . no
C17 C18 C19 C20 -0.2(6) . . . . no
C18 C19 C20 N6 -1.1(6) . . . . no
N4 C21 C22 C23 53.9(5) . . . . no
C21 C22 C23 C24 64.4(5) . . . . no
N7 C26 C27 N8 -0.3(4) . . . . no
N8 C28 C29 C30 178.3(3) . . . . no
N9 C28 C29 C30 -1.3(6) . . . . no
C28 C29 C30 C31 0.4(6) . . . . no
C29 C30 C31 C32 0.5(6) . . . . no
C30 C31 C32 N9 -0.6(6) . . . . no
N7 C33 C34 C35 60.1(5) . . . . no
C33 C34 C35 C36 179.3(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C2 H2 F10 0.9500 2.5300 3.462(5) 166.00 . yes
C6 H6 F10 0.9500 2.4000 3.316(5) 161.00 2_666 yes
C7 H7 F9 0.9500 2.4300 3.083(5) 126.00 1_655 yes
C14 H14 F9 0.9500 2.5300 3.432(5) 158.00 1_665 yes
C19 H19 F5 0.9500 2.5500 3.376(6) 146.00 2_776 yes
C23 H23B N4 0.9900 2.6200 2.975(5) 101.00 . yes
C27 H27 F4 0.9500 2.3800 3.321(5) 170.00 2_675 yes
C31 H31 F7 0.9500 2.5400 3.162(5) 123.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
####################################################################### 
# 
# 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_bayes6_0m
_database_code_depnum_ccdc_archive 'CCDC 1404190'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 Ag N6 Na O6 S2, C H4 O'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C23 H28 Ag N6 Na O7 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         695.51
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   9.0008(3)
_cell_length_b                   12.2235(4)
_cell_length_c                   13.4457(5)
_cell_angle_alpha                71.899(2)
_cell_angle_beta                 82.767(2)
_cell_angle_gamma                76.054(2)
_cell_volume                     1362.57(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    8077
_cell_measurement_theta_min      2.6229
_cell_measurement_theta_max      28.0083
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    0.964
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.5798
_exptl_absorpt_correction_T_max  0.7458

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Kaposi
scanspeed                           20 s per frame
dx                                  35 mm
3715 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            50061
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4965
# number of observed reflections (> n sig(I))
_reflns_number_gt                3948
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 2008), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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)+(0.0223P)²+0.7590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4965
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.084

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag Uani 0.17146(3) 0.28099(2) 0.44324(2) 1.000 0.0162(1) d . . .
S1 S Uani 0.41785(8) 0.23362(7) -0.04076(6) 1.000 0.0169(2) d . . .
S2 S Uani 0.04790(8) -0.00845(6) 0.83256(6) 1.000 0.0143(2) d . . .
Na1 Na Uani 0.30188(12) -0.03071(10) 1.01551(8) 1.000 0.0175(4) d . . .
O1 O Uani 0.4240(2) 0.11198(17) 0.02250(15) 1.000 0.0196(7) d . . .
O2 O Uani 0.5686(2) 0.24411(18) -0.09412(15) 1.000 0.0209(7) d . . .
O3 O Uani 0.2927(2) 0.2808(2) -0.10921(17) 1.000 0.0305(8) d . . .
O4 O Uani 0.0560(2) -0.03601(17) 0.73424(15) 1.000 0.0190(7) d . . .
O5 O Uani 0.1918(2) -0.05632(17) 0.88480(15) 1.000 0.0172(6) d . . .
O6 O Uani -0.0835(2) -0.03930(18) 0.90043(16) 1.000 0.0219(7) d . . .
N1 N Uani -0.0318(3) 0.3690(2) 0.61603(18) 1.000 0.0139(8) d . . .
N2 N Uani -0.1742(3) 0.3967(2) 0.49077(18) 1.000 0.0132(8) d . . .
N3 N Uani -0.3505(3) 0.4819(2) 0.36245(18) 1.000 0.0161(8) d . . .
N4 N Uani 0.3599(3) 0.1670(2) 0.27490(18) 1.000 0.0154(8) d . . .
N5 N Uani 0.4988(3) 0.1474(2) 0.39934(18) 1.000 0.0139(8) d . . .
N6 N Uani 0.4584(3) 0.2291(2) 0.53916(19) 1.000 0.0182(8) d . . .
C1 C Uani -0.0268(3) 0.3513(2) 0.5213(2) 1.000 0.0147(9) d . . .
C2 C Uani -0.1760(3) 0.4251(3) 0.6438(2) 1.000 0.0182(10) d . . .
C3 C Uani -0.2661(3) 0.4435(2) 0.5652(2) 1.000 0.0162(9) d . . .
C4 C Uani -0.2317(3) 0.3949(2) 0.3968(2) 1.000 0.0142(9) d . . .
C5 C Uani -0.1686(3) 0.3068(3) 0.3501(2) 1.000 0.0175(9) d . . .
C6 C Uani -0.2303(3) 0.3125(3) 0.2592(2) 1.000 0.0216(10) d . . .
C7 C Uani -0.3530(3) 0.4038(3) 0.2204(2) 1.000 0.0215(10) d . . .
O7 O Uani -0.2570(3) 0.4067(2) -0.10356(19) 1.000 0.0419(9) d . . .
C8 C Uani -0.4096(3) 0.4847(3) 0.2751(2) 1.000 0.0199(10) d . . .
C9 C Uani 0.1009(3) 0.3297(3) 0.6816(2) 1.000 0.0179(10) d . . .
C10 C Uani 0.1427(3) 0.1964(2) 0.7259(2) 1.000 0.0177(9) d . . .
C11 C Uani 0.0186(3) 0.1470(2) 0.8013(2) 1.000 0.0183(10) d . . .
C12 C Uani 0.3552(3) 0.1963(2) 0.3642(2) 1.000 0.0145(9) d . . .
C13 C Uani 0.5016(3) 0.1012(3) 0.2547(2) 1.000 0.0196(10) d . . .
C14 C Uani 0.5893(3) 0.0888(3) 0.3320(2) 1.000 0.0177(10) d . . .
C15 C Uani 0.5503(3) 0.1545(2) 0.4932(2) 1.000 0.0149(9) d . . .
C16 C Uani 0.6897(3) 0.0859(3) 0.5304(2) 1.000 0.0192(10) d . . .
C17 C Uani 0.7353(3) 0.0948(3) 0.6212(2) 1.000 0.0227(10) d . . .
C18 C Uani 0.6402(3) 0.1705(3) 0.6711(2) 1.000 0.0216(10) d . . .
C19 C Uani 0.5049(3) 0.2360(3) 0.6271(2) 1.000 0.0207(10) d . . .
C20 C Uani 0.2341(3) 0.2030(3) 0.2046(2) 1.000 0.0191(10) d . . .
C21 C Uani 0.2422(3) 0.3168(3) 0.1182(2) 1.000 0.0223(10) d . . .
C22 C Uani 0.3902(3) 0.3186(3) 0.0487(2) 1.000 0.0186(10) d . . .
C23 C Uani -0.1385(4) 0.3627(3) -0.0340(3) 1.000 0.0322(12) d . . .
H2 H Uiso -0.20590 0.44670 0.70670 1.000 0.0220 c R . .
H3 H Uiso -0.37160 0.48110 0.56130 1.000 0.0190 c R . .
H5 H Uiso -0.08590 0.24470 0.37950 1.000 0.0210 c R . .
H6 H Uiso -0.18930 0.25470 0.22370 1.000 0.0260 c R . .
H7 H Uiso -0.39690 0.41030 0.15760 1.000 0.0260 c R . .
H8 H Uiso -0.49530 0.54590 0.24940 1.000 0.0240 c R . .
H9A H Uiso 0.07740 0.36540 0.74010 1.000 0.0210 c R . .
H9B H Uiso 0.19000 0.35770 0.63920 1.000 0.0210 c R . .
H10A H Uiso 0.16160 0.16090 0.66740 1.000 0.0210 c R . .
H10B H Uiso 0.23900 0.17390 0.76270 1.000 0.0210 c R . .
H11A H Uiso -0.08190 0.18330 0.76990 1.000 0.0220 c R . .
H11B H Uiso 0.01520 0.16880 0.86670 1.000 0.0220 c R . .
H13 H Uiso 0.53120 0.07060 0.19670 1.000 0.0240 c R . .
H14 H Uiso 0.69320 0.04790 0.33960 1.000 0.0210 c R . .
H16 H Uiso 0.75210 0.03410 0.49440 1.000 0.0230 c R . .
H17 H Uiso 0.83050 0.04960 0.64880 1.000 0.0270 c R . .
H18 H Uiso 0.66760 0.17730 0.73450 1.000 0.0260 c R . .
H19 H Uiso 0.44090 0.28920 0.66120 1.000 0.0250 c R . .
H20A H Uiso 0.13530 0.21370 0.24580 1.000 0.0230 c R . .
H20B H Uiso 0.23740 0.13960 0.17250 1.000 0.0230 c R . .
H21A H Uiso 0.22630 0.38110 0.15120 1.000 0.0270 c R . .
H21B H Uiso 0.15590 0.33490 0.07280 1.000 0.0270 c R . .
H22A H Uiso 0.47800 0.28950 0.09430 1.000 0.0220 c R . .
H22B H Uiso 0.39120 0.40130 0.00820 1.000 0.0220 c R . .
H1 H Uiso -0.30880 0.35540 -0.09480 1.000 0.0500 c R . .
H23A H Uiso -0.03940 0.35960 -0.07380 1.000 0.0480 c R . .
H23B H Uiso -0.14560 0.28340 0.01010 1.000 0.0480 c R . .
H23C H Uiso -0.14760 0.41450 0.01030 1.000 0.0480 c R . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.092(3) . . yes
Ag1 C12 2.086(3) . . yes
S1 O1 1.457(2) . . yes
S1 O2 1.468(2) . . yes
S1 O3 1.438(2) . . yes
S1 C22 1.779(3) . . yes
S2 O4 1.452(2) . . yes
S2 O5 1.457(2) . . yes
S2 O6 1.450(2) . . yes
S2 C11 1.774(3) . . yes
Na1 O5 2.258(2) . . yes
Na1 O1 2.305(2) . 1_556 yes
Na1 O6 2.259(2) . 2_557 yes
Na1 O1 2.480(2) . 2_656 yes
Na1 O2 2.532(2) . 2_656 yes
N1 C1 1.350(3) . . yes
N1 C2 1.379(4) . . yes
N1 C9 1.470(4) . . yes
N2 C1 1.370(4) . . yes
N2 C3 1.390(4) . . yes
N2 C4 1.433(4) . . yes
N3 C4 1.326(4) . . yes
N3 C8 1.337(4) . . yes
N4 C12 1.349(3) . . yes
N4 C13 1.379(4) . . yes
N4 C20 1.463(4) . . yes
N5 C12 1.363(4) . . yes
N5 C14 1.390(4) . . yes
N5 C15 1.432(4) . . yes
N6 C15 1.325(4) . . yes
N6 C19 1.336(4) . . yes
C2 C3 1.344(4) . . no
C4 C5 1.383(4) . . no
C5 C6 1.381(4) . . no
C6 C7 1.388(5) . . no
C7 C8 1.376(5) . . no
O7 C23 1.401(5) . . yes
C9 C10 1.520(4) . . no
C10 C11 1.517(4) . . no
C13 C14 1.333(4) . . no
C15 C16 1.385(4) . . no
C16 C17 1.379(4) . . no
C17 C18 1.378(5) . . no
C18 C19 1.375(4) . . no
C20 C21 1.521(4) . . no
C21 C22 1.529(4) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
O7 H1 0.8400 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20B 0.9900 . . no
C20 H20A 0.9900 . . no
C21 H21A 0.9900 . . no
C21 H21B 0.9900 . . no
C22 H22B 0.9900 . . no
C22 H22A 0.9900 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C12 173.22(10) . . . yes
O1 S1 O2 109.24(12) . . . yes
O1 S1 O3 113.66(13) . . . yes
O1 S1 C22 106.39(13) . . . yes
O2 S1 O3 114.09(12) . . . yes
O2 S1 C22 105.35(13) . . . yes
O3 S1 C22 107.47(14) . . . yes
O4 S2 O5 112.08(12) . . . yes
O4 S2 O6 112.68(12) . . . yes
O4 S2 C11 106.83(12) . . . yes
O5 S2 O6 112.99(12) . . . yes
O5 S2 C11 106.16(13) . . . yes
O6 S2 C11 105.46(13) . . . yes
O1 Na1 O5 132.51(9) 1_556 . . yes
O5 Na1 O6 97.28(8) . . 2_557 yes
O1 Na1 O5 101.06(8) 2_656 . . yes
O2 Na1 O5 97.33(8) 2_656 . . yes
O1 Na1 O6 94.30(8) 1_556 . 2_557 yes
O1 Na1 O1 76.26(8) 1_556 . 2_656 yes
O1 Na1 O2 117.71(8) 1_556 . 2_656 yes
O1 Na1 O6 161.21(8) 2_656 . 2_557 yes
O2 Na1 O6 116.85(8) 2_656 . 2_557 yes
O1 Na1 O2 56.81(7) 2_656 . 2_656 yes
S1 O1 Na1 132.93(12) . . 1_554 yes
S1 O1 Na1 98.20(10) . . 2_656 yes
Na1 O1 Na1 103.74(9) 1_554 . 2_656 yes
S1 O2 Na1 95.73(11) . . 2_656 yes
S2 O5 Na1 137.26(13) . . . yes
S2 O6 Na1 145.01(14) . . 2_557 yes
C1 N1 C2 111.9(2) . . . yes
C1 N1 C9 123.3(3) . . . yes
C2 N1 C9 124.9(2) . . . yes
C1 N2 C3 111.1(2) . . . yes
C1 N2 C4 126.0(2) . . . yes
C3 N2 C4 122.9(2) . . . yes
C4 N3 C8 116.8(3) . . . yes
C12 N4 C13 111.6(2) . . . yes
C12 N4 C20 125.3(3) . . . yes
C13 N4 C20 123.1(2) . . . yes
C12 N5 C14 110.9(2) . . . yes
C12 N5 C15 124.9(2) . . . yes
C14 N5 C15 124.2(2) . . . yes
C15 N6 C19 116.8(3) . . . yes
Ag1 C1 N1 125.0(2) . . . yes
Ag1 C1 N2 131.22(19) . . . yes
N1 C1 N2 103.7(2) . . . yes
N1 C2 C3 107.1(2) . . . yes
N2 C3 C2 106.3(3) . . . yes
N2 C4 N3 114.0(2) . . . yes
N2 C4 C5 121.4(2) . . . yes
N3 C4 C5 124.6(2) . . . yes
C4 C5 C6 117.5(3) . . . no
C5 C6 C7 119.1(3) . . . no
C6 C7 C8 118.4(3) . . . no
N3 C8 C7 123.6(3) . . . yes
N1 C9 C10 112.1(3) . . . yes
C9 C10 C11 112.7(2) . . . no
S2 C11 C10 112.96(18) . . . yes
Ag1 C12 N4 130.1(2) . . . yes
Ag1 C12 N5 125.84(19) . . . yes
N4 C12 N5 103.8(2) . . . yes
N4 C13 C14 107.1(3) . . . yes
N5 C14 C13 106.5(3) . . . yes
N5 C15 N6 116.3(2) . . . yes
N5 C15 C16 119.8(2) . . . yes
N6 C15 C16 123.9(3) . . . yes
C15 C16 C17 118.2(3) . . . no
C16 C17 C18 118.8(3) . . . no
C17 C18 C19 118.6(3) . . . no
N6 C19 C18 123.7(3) . . . yes
N4 C20 C21 112.3(2) . . . yes
C20 C21 C22 116.7(3) . . . no
S1 C22 C21 115.3(2) . . . yes
N1 C2 H2 126.00 . . . no
C3 C2 H2 127.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
C4 C5 H5 121.00 . . . no
C6 C5 H5 121.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C6 C7 H7 121.00 . . . no
C8 C7 H7 121.00 . . . no
C23 O7 H1 109.00 . . . no
C7 C8 H8 118.00 . . . no
N3 C8 H8 118.00 . . . no
N1 C9 H9A 109.00 . . . no
C10 C9 H9A 109.00 . . . no
C10 C9 H9B 109.00 . . . no
N1 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
C9 C10 H10B 109.00 . . . no
C11 C10 H10A 109.00 . . . no
C9 C10 H10A 109.00 . . . no
H10A C10 H10B 108.00 . . . no
C11 C10 H10B 109.00 . . . no
S2 C11 H11A 109.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
S2 C11 H11B 109.00 . . . no
N4 C13 H13 126.00 . . . no
C14 C13 H13 126.00 . . . no
C13 C14 H14 127.00 . . . no
N5 C14 H14 127.00 . . . no
C15 C16 H16 121.00 . . . no
C17 C16 H16 121.00 . . . no
C18 C17 H17 121.00 . . . no
C16 C17 H17 121.00 . . . no
C17 C18 H18 121.00 . . . no
C19 C18 H18 121.00 . . . no
N6 C19 H19 118.00 . . . no
C18 C19 H19 118.00 . . . no
N4 C20 H20B 109.00 . . . no
C21 C20 H20A 109.00 . . . no
C21 C20 H20B 109.00 . . . no
H20A C20 H20B 108.00 . . . no
N4 C20 H20A 109.00 . . . no
C20 C21 H21B 108.00 . . . no
C22 C21 H21A 108.00 . . . no
C20 C21 H21A 108.00 . . . no
H21A C21 H21B 107.00 . . . no
C22 C21 H21B 108.00 . . . no
S1 C22 H22A 108.00 . . . no
S1 C22 H22B 108.00 . . . no
C21 C22 H22B 108.00 . . . no
H22A C22 H22B 108.00 . . . no
C21 C22 H22A 108.00 . . . no
O7 C23 H23A 109.00 . . . no
O7 C23 H23B 110.00 . . . no
O7 C23 H23C 109.00 . . . no
H23A C23 H23B 110.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 Na1 -115.99(16) . . . 1_554 no
O3 S1 O1 Na1 12.7(2) . . . 1_554 no
C22 S1 O1 Na1 130.75(16) . . . 1_554 no
O2 S1 O1 Na1 1.52(13) . . . 2_656 no
O3 S1 O1 Na1 130.19(12) . . . 2_656 no
C22 S1 O1 Na1 -111.75(12) . . . 2_656 no
O1 S1 C22 C21 -61.4(2) . . . . no
O1 S1 O2 Na1 -1.48(13) . . . 2_656 no
O3 S1 O2 Na1 -129.91(13) . . . 2_656 no
C22 S1 O2 Na1 112.46(12) . . . 2_656 no
O3 S1 C22 C21 60.7(3) . . . . no
O2 S1 C22 C21 -177.3(2) . . . . no
O5 S2 O6 Na1 112.5(2) . . . 2_557 no
O4 S2 O6 Na1 -119.2(2) . . . 2_557 no
O5 S2 C11 C10 62.5(2) . . . . no
O4 S2 C11 C10 -57.3(2) . . . . no
C11 S2 O6 Na1 -3.1(3) . . . 2_557 no
C11 S2 O5 Na1 48.4(2) . . . . no
O4 S2 O5 Na1 164.68(16) . . . . no
O6 S2 O5 Na1 -66.7(2) . . . . no
O6 S2 C11 C10 -177.35(18) . . . . no
O5 Na1 O1 S1 22.8(2) 1_554 1_554 . . no
O2 Na1 O5 S2 142.46(18) 2_656 . . . no
O5 Na1 O1 S1 90.58(11) 2_656 2_656 . . no
O2 Na1 O1 Na1 137.05(10) . 2_656 . 1_554 no
O2 Na1 O1 S1 -0.99(8) . 2_656 . . no
O6 Na1 O5 S2 24.1(2) 2_557 . . . no
O1 Na1 O5 S2 -160.04(17) 2_656 . . . no
O5 Na1 O2 S1 -97.47(10) 2_656 2_656 . . no
O1 Na1 O5 S2 -78.6(2) 1_556 . . . no
O1 Na1 O2 S1 0.98(8) . 2_656 . . no
O5 Na1 O6 S2 -75.4(2) 2_557 2_557 . . no
C9 N1 C1 N2 177.6(3) . . . . no
C2 N1 C9 C10 108.4(3) . . . . no
C9 N1 C1 Ag1 -6.3(4) . . . . no
C2 N1 C1 N2 -0.9(3) . . . . no
C2 N1 C1 Ag1 175.2(2) . . . . no
C1 N1 C9 C10 -70.0(3) . . . . no
C1 N1 C2 C3 0.3(3) . . . . no
C9 N1 C2 C3 -178.2(3) . . . . no
C4 N2 C1 N1 -177.0(2) . . . . no
C3 N2 C1 Ag1 -174.48(19) . . . . no
C3 N2 C1 N1 1.3(3) . . . . no
C4 N2 C1 Ag1 7.2(4) . . . . no
C3 N2 C4 C5 -149.5(3) . . . . no
C1 N2 C3 C2 -1.2(3) . . . . no
C4 N2 C3 C2 177.2(3) . . . . no
C1 N2 C4 N3 -153.2(3) . . . . no
C1 N2 C4 C5 28.6(4) . . . . no
C3 N2 C4 N3 28.8(4) . . . . no
C4 N3 C8 C7 -0.5(4) . . . . no
C8 N3 C4 N2 -179.8(2) . . . . no
C8 N3 C4 C5 -1.6(4) . . . . no
C20 N4 C13 C14 177.5(3) . . . . no
C12 N4 C20 C21 91.9(3) . . . . no
C13 N4 C12 N5 0.3(3) . . . . no
C20 N4 C12 Ag1 8.2(4) . . . . no
C20 N4 C12 N5 -177.5(3) . . . . no
C12 N4 C13 C14 -0.4(4) . . . . no
C13 N4 C12 Ag1 -174.0(2) . . . . no
C13 N4 C20 C21 -85.7(4) . . . . no
C12 N5 C14 C13 -0.1(3) . . . . no
C14 N5 C12 Ag1 174.5(2) . . . . no
C15 N5 C14 C13 179.7(3) . . . . no
C14 N5 C15 C16 -10.2(4) . . . . no
C14 N5 C12 N4 -0.2(3) . . . . no
C15 N5 C12 Ag1 -5.2(4) . . . . no
C15 N5 C12 N4 -179.9(2) . . . . no
C14 N5 C15 N6 169.5(3) . . . . no
C12 N5 C15 N6 -10.9(4) . . . . no
C12 N5 C15 C16 169.5(3) . . . . no
C15 N6 C19 C18 -0.2(4) . . . . no
C19 N6 C15 N5 179.7(3) . . . . no
C19 N6 C15 C16 -0.7(4) . . . . no
N1 C2 C3 N2 0.6(3) . . . . no
N2 C4 C5 C6 -179.5(3) . . . . no
N3 C4 C5 C6 2.5(4) . . . . no
C4 C5 C6 C7 -1.2(4) . . . . no
C5 C6 C7 C8 -0.7(4) . . . . no
C6 C7 C8 N3 1.7(5) . . . . no
N1 C9 C10 C11 -64.9(3) . . . . no
C9 C10 C11 S2 167.94(19) . . . . no
N4 C13 C14 N5 0.3(4) . . . . no
N5 C15 C16 C17 -179.8(3) . . . . no
N6 C15 C16 C17 0.6(4) . . . . no
C15 C16 C17 C18 0.5(4) . . . . no
C16 C17 C18 C19 -1.3(5) . . . . no
C17 C18 C19 N6 1.2(5) . . . . no
N4 C20 C21 C22 56.4(4) . . . . no
C20 C21 C22 S1 72.0(3) . . . . no



#===END
####################################################################### 
# 
# 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_bayes11_0m
_database_code_depnum_ccdc_archive 'CCDC 1404195'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H27 Cl Ir N3 O3 S, 2(H2 O), 0.09(O)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C21 H31 Cl Ir N3 O5.09 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         666.72
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   11.3664(6)
_cell_length_b                   12.2127(6)
_cell_length_c                   17.5641(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.028(2)
_cell_angle_gamma                90
_cell_volume                     2434.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.6702
_cell_measurement_theta_max      36.4200
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.164
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1315
_exptl_absorpt_coefficient_mu    5.716
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.4447
_exptl_absorpt_correction_T_max  0.7471

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Kaposi
scanspeed                           3 s per frame
dx                                  35 mm
1444 frames measured in 6 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;

_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            24095
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4452
# number of observed reflections (> n sig(I))
_reflns_number_gt                4266
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.0152P)²+0.3044P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4452
_refine_ls_number_parameters     320
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.143

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir Uani 0.23786(2) 0.55731(2) 0.15912(2) 1.000 0.0093(1) d . . .
Cl1 Cl Uani 0.18668(6) 0.73325(5) 0.20980(3) 1.000 0.0162(2) d . . .
S1 S Uani -0.16902(6) 0.62136(5) 0.41834(3) 1.000 0.0132(2) d . . .
O1 O Uani -0.17708(18) 0.70509(16) 0.35931(11) 1.000 0.0235(6) d . . .
O2 O Uani -0.11370(18) 0.66000(16) 0.49000(11) 1.000 0.0223(6) d . . .
O3 O Uani -0.28297(18) 0.56814(14) 0.42819(11) 1.000 0.0168(6) d . . .
N1 N Uani 0.24011(19) 0.48563(17) 0.33196(11) 1.000 0.0124(6) d . . .
N2 N Uani 0.4045(2) 0.53640(17) 0.28886(12) 1.000 0.0116(6) d . . .
N3 N Uani 0.41388(19) 0.61161(16) 0.17058(11) 1.000 0.0113(6) d . . .
C1 C Uani 0.2891(2) 0.51706(18) 0.26744(14) 1.000 0.0104(7) d . . .
C2 C Uani 0.3239(2) 0.4839(2) 0.39279(14) 1.000 0.0148(7) d . . .
C3 C Uani 0.4273(2) 0.5168(2) 0.36636(14) 1.000 0.0145(7) d . . .
C4 C Uani 0.4742(2) 0.5887(2) 0.23658(14) 1.000 0.0109(6) d . . .
O4 O Uani 0.8245(2) 0.83528(18) 0.08933(15) 1.000 0.0354(8) d D . .
C5 C Uani 0.5906(2) 0.6181(2) 0.25276(15) 1.000 0.0150(7) d . . .
C6 C Uani 0.6465(2) 0.6774(2) 0.19815(16) 1.000 0.0176(8) d . . .
C7 C Uani 0.5845(2) 0.7054(2) 0.13007(14) 1.000 0.0156(7) d . . .
C8 C Uani 0.4685(2) 0.67201(19) 0.11860(14) 1.000 0.0138(7) d . . .
C9 C Uani 0.1161(2) 0.4592(2) 0.33926(15) 1.000 0.0145(7) d . . .
C10 C Uani 0.0490(3) 0.55281(18) 0.37377(16) 1.000 0.0155(8) d . . .
C11 C Uani -0.0771(2) 0.5157(2) 0.38526(15) 1.000 0.0154(7) d . . .
C12 C Uani 0.0640(2) 0.5243(2) 0.10666(14) 1.000 0.0140(7) d . . .
C13 C Uani 0.1308(2) 0.5842(2) 0.05091(15) 1.000 0.0155(7) d . . .
C14 C Uani 0.2296(2) 0.5192(2) 0.03459(14) 1.000 0.0156(7) d . . .
C15 C Uani 0.2285(3) 0.4201(2) 0.08092(15) 1.000 0.0158(8) d . . .
C16 C Uani 0.1216(2) 0.4218(2) 0.12139(15) 1.000 0.0154(7) d . . .
C17 C Uani -0.0510(3) 0.5615(2) 0.13565(18) 1.000 0.0214(9) d . . .
C18 C Uani 0.0965(3) 0.6929(2) 0.01788(15) 1.000 0.0209(8) d . . .
C19 C Uani 0.3200(3) 0.5445(2) -0.02167(16) 1.000 0.0205(8) d . . .
C20 C Uani 0.3099(3) 0.3238(2) 0.07596(16) 1.000 0.0245(9) d . . .
C21 C Uani 0.0755(3) 0.3262(2) 0.16414(15) 1.000 0.0201(8) d . . .
O5 O Uani 0.9256(2) 0.82825(19) 0.24448(14) 1.000 0.0371(8) d D . .
O6 O Uani -0.224(2) 0.3993(17) 0.2095(13) 0.093(9) 0.032(9) d . . .
H2 H Uiso 0.31050 0.46330 0.44380 1.000 0.0180 c RU . .
H3 H Uiso 0.50040 0.52490 0.39460 1.000 0.0170 c RU . .
H5 H Uiso 0.63050 0.59820 0.29960 1.000 0.0180 c RU . .
H6 H Uiso 0.72640 0.69890 0.20680 1.000 0.0210 c RU . .
H7 H Uiso 0.62140 0.74680 0.09220 1.000 0.0190 c RU . .
H8 H Uiso 0.42600 0.69220 0.07270 1.000 0.0170 c RU . .
H9A H Uiso 0.11000 0.39340 0.37180 1.000 0.0170 c RU . .
H9B H Uiso 0.07970 0.44170 0.28830 1.000 0.0170 c RU . .
H10A H Uiso 0.04850 0.61710 0.33940 1.000 0.0190 c RU . .
H10B H Uiso 0.08790 0.57430 0.42330 1.000 0.0190 c RU . .
H11A H Uiso -0.07530 0.45470 0.42240 1.000 0.0180 c RU . .
H11B H Uiso -0.11190 0.48750 0.33630 1.000 0.0180 c RU . .
H17A H Uiso -0.11100 0.56300 0.09350 1.000 0.0320 c RU . .
H17B H Uiso -0.04180 0.63510 0.15740 1.000 0.0320 c RU . .
H17C H Uiso -0.07550 0.51080 0.17510 1.000 0.0320 c RU . .
H18A H Uiso 0.15950 0.72000 -0.01310 1.000 0.0310 c RU . .
H18B H Uiso 0.08380 0.74480 0.05920 1.000 0.0310 c RU . .
H18C H Uiso 0.02370 0.68530 -0.01410 1.000 0.0310 c RU . .
H19A H Uiso 0.30390 0.50140 -0.06810 1.000 0.0310 c RU . .
H19B H Uiso 0.39850 0.52620 0.00050 1.000 0.0310 c RU . .
H19C H Uiso 0.31700 0.62270 -0.03430 1.000 0.0310 c RU . .
H20A H Uiso 0.28190 0.27600 0.03400 1.000 0.0370 c RU . .
H20B H Uiso 0.31140 0.28280 0.12400 1.000 0.0370 c RU . .
H20C H Uiso 0.38950 0.34970 0.06670 1.000 0.0370 c RU . .
H21A H Uiso 0.05740 0.26590 0.12860 1.000 0.0300 c RU . .
H21B H Uiso 0.00380 0.34780 0.18890 1.000 0.0300 c RU . .
H21C H Uiso 0.13520 0.30230 0.20290 1.000 0.0300 c RU . .
H4A H Uiso 0.849(3) 0.838(2) 0.1350(8) 1.000 0.026(9) d D . .
H4B H Uiso 0.806(4) 0.9005(13) 0.0800(19) 1.000 0.049(12) d D . .
H5A H Uiso 0.907(3) 0.799(3) 0.2848(13) 1.000 0.041(11) d D . .
H5B H Uiso 0.9953(14) 0.811(3) 0.2391(19) 1.000 0.042(11) d D . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.4088(7) . . yes
Ir1 N3 2.107(2) . . yes
Ir1 C1 2.021(2) . . yes
Ir1 C12 2.174(2) . . yes
Ir1 C13 2.226(3) . . yes
Ir1 C14 2.233(2) . . yes
Ir1 C15 2.166(3) . . yes
Ir1 C16 2.198(2) . . yes
S1 O1 1.456(2) . . yes
S1 O2 1.456(2) . . yes
S1 O3 1.468(2) . . yes
S1 C11 1.777(2) . . yes
N1 C1 1.345(3) . . yes
N1 C2 1.393(3) . . yes
N1 C9 1.458(3) . . yes
N2 C1 1.366(3) . . yes
N2 C3 1.393(3) . . yes
N2 C4 1.398(3) . . yes
N3 C4 1.345(3) . . yes
N3 C8 1.350(3) . . yes
C2 C3 1.348(3) . . no
C4 C5 1.386(3) . . no
C5 C6 1.383(4) . . no
C6 C7 1.398(4) . . no
C7 C8 1.385(3) . . no
C9 C10 1.518(4) . . no
C10 C11 1.527(4) . . no
C12 C13 1.466(3) . . no
C12 C16 1.430(3) . . no
C12 C17 1.498(4) . . no
C13 C14 1.417(3) . . no
C13 C18 1.492(4) . . no
C14 C15 1.459(4) . . no
C14 C19 1.495(4) . . no
C15 C16 1.440(4) . . no
C15 C20 1.502(4) . . no
C16 C21 1.498(4) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
O4 H4A 0.836(17) . . no
O4 H4B 0.838(19) . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9B 0.9900 . . no
C9 H9A 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11B 0.9900 . . no
C11 H11A 0.9900 . . no
C17 H17C 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C20 H20A 0.9800 . . no
C21 H21C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
O5 H5A 0.83(3) . . no
O5 H5B 0.830(18) . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 N3 86.02(6) . . . yes
Cl1 Ir1 C1 86.12(7) . . . yes
Cl1 Ir1 C12 95.18(7) . . . yes
Cl1 Ir1 C13 92.99(7) . . . yes
Cl1 Ir1 C14 123.32(6) . . . yes
Cl1 Ir1 C15 156.90(8) . . . yes
Cl1 Ir1 C16 129.05(6) . . . yes
N3 Ir1 C1 76.21(8) . . . yes
N3 Ir1 C12 159.43(8) . . . yes
N3 Ir1 C13 120.56(8) . . . yes
N3 Ir1 C14 98.61(8) . . . yes
N3 Ir1 C15 108.58(11) . . . yes
N3 Ir1 C16 144.92(8) . . . yes
C1 Ir1 C12 124.36(9) . . . yes
C1 Ir1 C13 163.13(9) . . . yes
C1 Ir1 C14 150.05(9) . . . yes
C1 Ir1 C15 114.26(9) . . . yes
C1 Ir1 C16 103.86(9) . . . yes
C12 Ir1 C13 38.90(9) . . . yes
C12 Ir1 C14 63.64(9) . . . yes
C12 Ir1 C15 64.82(11) . . . yes
C12 Ir1 C16 38.18(9) . . . yes
C13 Ir1 C14 37.05(9) . . . yes
C13 Ir1 C15 64.30(10) . . . yes
C13 Ir1 C16 63.95(9) . . . yes
C14 Ir1 C15 38.70(9) . . . yes
C14 Ir1 C16 63.53(9) . . . yes
C15 Ir1 C16 38.52(11) . . . yes
O1 S1 O2 113.34(12) . . . yes
O1 S1 O3 111.86(12) . . . yes
O1 S1 C11 107.05(12) . . . yes
O2 S1 O3 112.66(12) . . . yes
O2 S1 C11 106.47(12) . . . yes
O3 S1 C11 104.76(11) . . . yes
C1 N1 C2 110.7(2) . . . yes
C1 N1 C9 125.6(2) . . . yes
C2 N1 C9 123.6(2) . . . yes
C1 N2 C3 111.5(2) . . . yes
C1 N2 C4 117.9(2) . . . yes
C3 N2 C4 129.6(2) . . . yes
Ir1 N3 C4 117.07(16) . . . yes
Ir1 N3 C8 125.13(16) . . . yes
C4 N3 C8 117.7(2) . . . yes
Ir1 C1 N1 138.70(18) . . . yes
Ir1 C1 N2 116.24(17) . . . yes
N1 C1 N2 104.6(2) . . . yes
N1 C2 C3 107.7(2) . . . yes
N2 C3 C2 105.5(2) . . . yes
N2 C4 N3 112.4(2) . . . yes
N2 C4 C5 123.5(2) . . . yes
N3 C4 C5 124.1(2) . . . yes
C4 C5 C6 117.5(2) . . . no
C5 C6 C7 119.5(2) . . . no
C6 C7 C8 119.1(2) . . . no
N3 C8 C7 122.1(2) . . . yes
N1 C9 C10 112.1(2) . . . yes
C9 C10 C11 108.9(2) . . . no
S1 C11 C10 113.57(17) . . . yes
Ir1 C12 C13 72.50(13) . . . yes
Ir1 C12 C16 71.84(13) . . . yes
Ir1 C12 C17 126.14(18) . . . yes
C13 C12 C16 108.0(2) . . . no
C13 C12 C17 124.6(2) . . . no
C16 C12 C17 127.1(2) . . . no
Ir1 C13 C12 68.60(14) . . . yes
Ir1 C13 C14 71.75(14) . . . yes
Ir1 C13 C18 125.65(18) . . . yes
C12 C13 C14 107.4(2) . . . no
C12 C13 C18 124.7(2) . . . no
C14 C13 C18 127.8(2) . . . no
Ir1 C14 C13 71.21(14) . . . yes
Ir1 C14 C15 68.15(14) . . . yes
Ir1 C14 C19 127.55(18) . . . yes
C13 C14 C15 108.8(2) . . . no
C13 C14 C19 126.7(2) . . . no
C15 C14 C19 124.5(2) . . . no
Ir1 C15 C14 73.16(14) . . . yes
Ir1 C15 C16 71.96(15) . . . yes
Ir1 C15 C20 129.3(2) . . . yes
C14 C15 C16 107.2(2) . . . no
C14 C15 C20 126.4(3) . . . no
C16 C15 C20 125.3(2) . . . no
Ir1 C16 C12 69.98(13) . . . yes
Ir1 C16 C15 69.52(14) . . . yes
Ir1 C16 C21 131.03(19) . . . yes
C12 C16 C15 108.3(2) . . . no
C12 C16 C21 127.2(2) . . . no
C15 C16 C21 124.3(2) . . . no
N1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
H4A O4 H4B 103(3) . . . no
C6 C5 H5 121.00 . . . no
C4 C5 H5 121.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C8 C7 H7 120.00 . . . no
C6 C7 H7 121.00 . . . no
N3 C8 H8 119.00 . . . no
C7 C8 H8 119.00 . . . no
N1 C9 H9B 109.00 . . . no
C10 C9 H9A 109.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
N1 C9 H9A 109.00 . . . no
C9 C10 H10A 110.00 . . . no
C9 C10 H10B 110.00 . . . no
C11 C10 H10B 110.00 . . . no
H10A C10 H10B 108.00 . . . no
C11 C10 H10A 110.00 . . . no
S1 C11 H11A 109.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
S1 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
C12 C17 H17B 109.00 . . . no
C12 C17 H17C 110.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C12 C17 H17A 109.00 . . . no
C13 C18 H18A 109.00 . . . no
C13 C18 H18B 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C13 C18 H18C 110.00 . . . no
C14 C19 H19B 109.00 . . . no
C14 C19 H19C 110.00 . . . no
C14 C19 H19A 110.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
H19A C19 H19B 110.00 . . . no
C15 C20 H20A 109.00 . . . no
C15 C20 H20B 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
C15 C20 H20C 110.00 . . . no
H20B C20 H20C 109.00 . . . no
C16 C21 H21B 110.00 . . . no
C16 C21 H21C 109.00 . . . no
C16 C21 H21A 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H5A O5 H5B 106(3) . . . no

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
Cl1 Ir1 N3 C4 91.34(17) . . . . no
Cl1 Ir1 N3 C8 -85.16(19) . . . . no
C1 Ir1 N3 C4 4.36(17) . . . . no
C1 Ir1 N3 C8 -172.1(2) . . . . no
C12 Ir1 N3 C4 -174.5(2) . . . . no
C12 Ir1 N3 C8 9.0(4) . . . . no
C13 Ir1 N3 C4 -177.54(16) . . . . no
C13 Ir1 N3 C8 6.0(2) . . . . no
C14 Ir1 N3 C4 -145.54(18) . . . . no
C14 Ir1 N3 C8 38.0(2) . . . . no
C15 Ir1 N3 C4 -106.98(18) . . . . no
C15 Ir1 N3 C8 76.5(2) . . . . no
C16 Ir1 N3 C4 -90.2(2) . . . . no
C16 Ir1 N3 C8 93.3(2) . . . . no
Cl1 Ir1 C1 N1 79.1(3) . . . . no
Cl1 Ir1 C1 N2 -91.35(17) . . . . no
N3 Ir1 C1 N1 165.9(3) . . . . no
N3 Ir1 C1 N2 -4.50(16) . . . . no
C12 Ir1 C1 N1 -14.5(3) . . . . no
C12 Ir1 C1 N2 175.03(16) . . . . no
C14 Ir1 C1 N1 -110.8(3) . . . . no
C14 Ir1 C1 N2 78.8(2) . . . . no
C15 Ir1 C1 N1 -89.6(3) . . . . no
C15 Ir1 C1 N2 99.94(19) . . . . no
C16 Ir1 C1 N1 -50.2(3) . . . . no
C16 Ir1 C1 N2 139.34(17) . . . . no
Cl1 Ir1 C12 C13 88.34(13) . . . . no
Cl1 Ir1 C12 C16 -155.24(13) . . . . no
Cl1 Ir1 C12 C17 -32.1(2) . . . . no
N3 Ir1 C12 C13 -4.1(3) . . . . no
N3 Ir1 C12 C16 112.3(2) . . . . no
N3 Ir1 C12 C17 -124.6(3) . . . . no
C1 Ir1 C12 C13 177.17(13) . . . . no
C1 Ir1 C12 C16 -66.42(17) . . . . no
C1 Ir1 C12 C17 56.7(2) . . . . no
C13 Ir1 C12 C16 116.4(2) . . . . no
C13 Ir1 C12 C17 -120.5(3) . . . . no
C14 Ir1 C12 C13 -36.46(13) . . . . no
C14 Ir1 C12 C16 79.96(15) . . . . no
C14 Ir1 C12 C17 -156.9(2) . . . . no
C15 Ir1 C12 C13 -79.61(15) . . . . no
C15 Ir1 C12 C16 36.80(15) . . . . no
C15 Ir1 C12 C17 159.9(2) . . . . no
C16 Ir1 C12 C13 -116.4(2) . . . . no
C16 Ir1 C12 C17 123.1(3) . . . . no
Cl1 Ir1 C13 C12 -94.54(13) . . . . no
Cl1 Ir1 C13 C14 147.55(13) . . . . no
Cl1 Ir1 C13 C18 23.6(2) . . . . no
N3 Ir1 C13 C12 178.32(13) . . . . no
N3 Ir1 C13 C14 60.41(16) . . . . no
N3 Ir1 C13 C18 -63.5(2) . . . . no
C12 Ir1 C13 C14 -117.9(2) . . . . no
C12 Ir1 C13 C18 118.2(3) . . . . no
C14 Ir1 C13 C12 117.9(2) . . . . no
C14 Ir1 C13 C18 -123.9(3) . . . . no
C15 Ir1 C13 C12 81.05(16) . . . . no
C15 Ir1 C13 C14 -36.86(15) . . . . no
C15 Ir1 C13 C18 -160.8(3) . . . . no
C16 Ir1 C13 C12 38.04(14) . . . . no
C16 Ir1 C13 C14 -79.87(15) . . . . no
C16 Ir1 C13 C18 156.2(2) . . . . no
Cl1 Ir1 C14 C13 -39.88(15) . . . . no
Cl1 Ir1 C14 C15 -160.06(15) . . . . no
Cl1 Ir1 C14 C19 82.5(2) . . . . no
N3 Ir1 C14 C13 -130.77(14) . . . . no
N3 Ir1 C14 C15 109.06(17) . . . . no
N3 Ir1 C14 C19 -8.4(2) . . . . no
C1 Ir1 C14 C13 151.94(17) . . . . no
C1 Ir1 C14 C15 31.8(3) . . . . no
C1 Ir1 C14 C19 -85.7(3) . . . . no
C12 Ir1 C14 C13 38.27(14) . . . . no
C12 Ir1 C14 C15 -81.91(18) . . . . no
C12 Ir1 C14 C19 160.6(2) . . . . no
C13 Ir1 C14 C15 -120.2(2) . . . . no
C13 Ir1 C14 C19 122.3(3) . . . . no
C15 Ir1 C14 C13 120.2(2) . . . . no
C15 Ir1 C14 C19 -117.5(3) . . . . no
C16 Ir1 C14 C13 81.11(15) . . . . no
C16 Ir1 C14 C15 -39.07(17) . . . . no
C16 Ir1 C14 C19 -156.6(2) . . . . no
Cl1 Ir1 C15 C14 46.6(3) . . . . no
Cl1 Ir1 C15 C16 -68.5(2) . . . . no
Cl1 Ir1 C15 C20 170.23(16) . . . . no
N3 Ir1 C15 C14 -80.38(16) . . . . no
N3 Ir1 C15 C16 164.56(14) . . . . no
N3 Ir1 C15 C20 43.3(3) . . . . no
C1 Ir1 C15 C14 -163.25(14) . . . . no
C1 Ir1 C15 C16 81.69(17) . . . . no
C1 Ir1 C15 C20 -39.6(3) . . . . no
C12 Ir1 C15 C14 78.58(16) . . . . no
C12 Ir1 C15 C16 -36.48(15) . . . . no
C12 Ir1 C15 C20 -157.8(3) . . . . no
C13 Ir1 C15 C14 35.31(14) . . . . no
C13 Ir1 C15 C16 -79.75(16) . . . . no
C13 Ir1 C15 C20 159.0(3) . . . . no
C14 Ir1 C15 C16 -115.1(2) . . . . no
C14 Ir1 C15 C20 123.6(3) . . . . no
C16 Ir1 C15 C14 115.1(2) . . . . no
C16 Ir1 C15 C20 -121.3(3) . . . . no
Cl1 Ir1 C16 C12 32.48(17) . . . . no
Cl1 Ir1 C16 C15 151.97(12) . . . . no
Cl1 Ir1 C16 C21 -89.9(2) . . . . no
N3 Ir1 C16 C12 -145.55(15) . . . . no
N3 Ir1 C16 C15 -26.1(2) . . . . no
N3 Ir1 C16 C21 92.1(3) . . . . no
C1 Ir1 C16 C12 128.81(15) . . . . no
C1 Ir1 C16 C15 -111.70(15) . . . . no
C1 Ir1 C16 C21 6.4(3) . . . . no
C12 Ir1 C16 C15 119.5(2) . . . . no
C12 Ir1 C16 C21 -122.4(3) . . . . no
C13 Ir1 C16 C12 -38.76(14) . . . . no
C13 Ir1 C16 C15 80.74(16) . . . . no
C13 Ir1 C16 C21 -161.1(3) . . . . no
C14 Ir1 C16 C12 -80.25(15) . . . . no
C14 Ir1 C16 C15 39.24(15) . . . . no
C14 Ir1 C16 C21 157.4(3) . . . . no
C15 Ir1 C16 C12 -119.5(2) . . . . no
C15 Ir1 C16 C21 118.1(3) . . . . no
O1 S1 C11 C10 63.2(2) . . . . no
O2 S1 C11 C10 -58.4(2) . . . . no
O3 S1 C11 C10 -177.93(19) . . . . no
C2 N1 C1 Ir1 -171.9(2) . . . . no
C2 N1 C1 N2 -0.8(3) . . . . no
C9 N1 C1 Ir1 6.7(4) . . . . no
C9 N1 C1 N2 177.8(2) . . . . no
C1 N1 C2 C3 1.1(3) . . . . no
C9 N1 C2 C3 -177.5(2) . . . . no
C1 N1 C9 C10 -100.8(3) . . . . no
C2 N1 C9 C10 77.6(3) . . . . no
C3 N2 C1 Ir1 173.65(16) . . . . no
C3 N2 C1 N1 0.2(3) . . . . no
C4 N2 C1 Ir1 4.4(3) . . . . no
C4 N2 C1 N1 -169.1(2) . . . . no
C1 N2 C3 C2 0.5(3) . . . . no
C4 N2 C3 C2 168.2(2) . . . . no
C1 N2 C4 N3 -0.6(3) . . . . no
C1 N2 C4 C5 176.5(2) . . . . no
C3 N2 C4 N3 -167.6(2) . . . . no
C3 N2 C4 C5 9.5(4) . . . . no
Ir1 N3 C4 N2 -3.4(3) . . . . no
Ir1 N3 C4 C5 179.60(19) . . . . no
C8 N3 C4 N2 173.4(2) . . . . no
C8 N3 C4 C5 -3.6(4) . . . . no
Ir1 N3 C8 C7 179.66(18) . . . . no
C4 N3 C8 C7 3.2(3) . . . . no
N1 C2 C3 N2 -0.9(3) . . . . no
N2 C4 C5 C6 -174.8(2) . . . . no
N3 C4 C5 C6 1.9(4) . . . . no
C4 C5 C6 C7 0.3(4) . . . . no
C5 C6 C7 C8 -0.6(4) . . . . no
C6 C7 C8 N3 -1.2(4) . . . . no
N1 C9 C10 C11 -175.6(2) . . . . no
C9 C10 C11 S1 -175.23(18) . . . . no
Ir1 C12 C13 C14 61.60(17) . . . . no
Ir1 C12 C13 C18 -119.4(2) . . . . no
C16 C12 C13 Ir1 -63.50(17) . . . . no
C16 C12 C13 C14 -1.9(3) . . . . no
C16 C12 C13 C18 177.2(2) . . . . no
C17 C12 C13 Ir1 122.3(3) . . . . no
C17 C12 C13 C14 -176.2(2) . . . . no
C17 C12 C13 C18 2.9(4) . . . . no
Ir1 C12 C16 C15 -59.17(18) . . . . no
Ir1 C12 C16 C21 126.9(3) . . . . no
C13 C12 C16 Ir1 63.92(17) . . . . no
C13 C12 C16 C15 4.8(3) . . . . no
C13 C12 C16 C21 -169.2(2) . . . . no
C17 C12 C16 Ir1 -122.0(3) . . . . no
C17 C12 C16 C15 178.8(3) . . . . no
C17 C12 C16 C21 4.9(4) . . . . no
Ir1 C13 C14 C15 57.93(18) . . . . no
Ir1 C13 C14 C19 -123.3(3) . . . . no
C12 C13 C14 Ir1 -59.59(17) . . . . no
C12 C13 C14 C15 -1.7(3) . . . . no
C12 C13 C14 C19 177.1(2) . . . . no
C18 C13 C14 Ir1 121.4(3) . . . . no
C18 C13 C14 C15 179.3(3) . . . . no
C18 C13 C14 C19 -1.9(4) . . . . no
Ir1 C14 C15 C16 64.37(17) . . . . no
Ir1 C14 C15 C20 -126.8(3) . . . . no
C13 C14 C15 Ir1 -59.81(18) . . . . no
C13 C14 C15 C16 4.6(3) . . . . no
C13 C14 C15 C20 173.4(3) . . . . no
C19 C14 C15 Ir1 121.4(2) . . . . no
C19 C14 C15 C16 -174.2(2) . . . . no
C19 C14 C15 C20 -5.4(4) . . . . no
Ir1 C15 C16 C12 59.46(18) . . . . no
Ir1 C15 C16 C21 -126.4(3) . . . . no
C14 C15 C16 Ir1 -65.18(17) . . . . no
C14 C15 C16 C12 -5.7(3) . . . . no
C14 C15 C16 C21 168.4(2) . . . . no
C20 C15 C16 Ir1 125.8(3) . . . . no
C20 C15 C16 C12 -174.7(3) . . . . no
C20 C15 C16 C21 -0.6(4) . . . . no



#===END
####################################################################### 
# 
# 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_bayes14_0m
_database_code_depnum_ccdc_archive 'CCDC 1404192'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H30 Cl N3 Rh, F6 P'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C22 H30 Cl F6 N3 P Rh'
_chemical_formula_iupac          ?
_chemical_formula_weight         619.82
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z

_cell_length_a                   14.9552(4)
_cell_length_b                   15.0093(4)
_cell_length_c                   21.7963(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4892.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.8706
_cell_measurement_theta_max      26.3746
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.134
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    0.935
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.4770
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Kaposi
scanspeed                           5 s per frame
dx                                  45 mm
2719 frames measured in 7 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;

_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            82866
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4466
# number of observed reflections (> n sig(I))
_reflns_number_gt                3634
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.0148P)²+15.4442P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    noref

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4466
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.094

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh Uani 0.43698(2) 0.04252(2) 0.25459(2) 1.000 0.0143(1) d . . .
Cl1 Cl Uani 0.29329(5) -0.02705(5) 0.26781(4) 1.000 0.0237(3) d . . .
P1 P Uani 0.41831(7) -0.26148(7) 0.49639(4) 1.000 0.0263(3) d . . .
N1 N Uani 0.38663(19) 0.14257(18) 0.37727(12) 1.000 0.0192(9) d . . .
F1 F Uani 0.52246(19) -0.2432(2) 0.48988(16) 1.000 0.0799(15) d . . .
N2 N Uani 0.35064(19) 0.20542(18) 0.29240(12) 1.000 0.0179(8) d . . .
F2 F Uani 0.4131(2) -0.2824(2) 0.42575(11) 1.000 0.0687(13) d . . .
F3 F Uani 0.4250(2) -0.2424(2) 0.56749(11) 1.000 0.0731(11) d . . .
N3 N Uani 0.37519(18) 0.14138(18) 0.19888(12) 1.000 0.0175(8) d . . .
F4 F Uani 0.4365(3) -0.36391(19) 0.50763(17) 1.000 0.0834(15) d . . .
F5 F Uani 0.4030(2) -0.16003(18) 0.48519(16) 1.000 0.0767(13) d . . .
F6 F Uani 0.31435(17) -0.2802(2) 0.50305(13) 1.000 0.0642(10) d . . .
C1 C Uani 0.3931(2) 0.1330(2) 0.31644(15) 1.000 0.0168(10) d . . .
C2 C Uani 0.3407(2) 0.2207(2) 0.39171(17) 1.000 0.0260(12) d . . .
C3 C Uani 0.3176(2) 0.2607(2) 0.33865(16) 1.000 0.0234(11) d . . .
C4 C Uani 0.3387(2) 0.2105(2) 0.22907(15) 1.000 0.0160(9) d . . .
C5 C Uani 0.2935(2) 0.2791(2) 0.20036(16) 1.000 0.0211(11) d . . .
C6 C Uani 0.2852(2) 0.2758(2) 0.13746(17) 1.000 0.0265(11) d . . .
C7 C Uani 0.3219(2) 0.2058(2) 0.10560(17) 1.000 0.0259(11) d . . .
C8 C Uani 0.3658(2) 0.1400(2) 0.13767(16) 1.000 0.0224(11) d . . .
C9 C Uani 0.4215(2) 0.0787(2) 0.42265(16) 1.000 0.0249(11) d . . .
C10 C Uani 0.3564(3) 0.0586(3) 0.47404(16) 1.000 0.0277(11) d . . .
C11 C Uani 0.2690(3) 0.0164(3) 0.45392(17) 1.000 0.0320(12) d . . .
C12 C Uani 0.2161(3) -0.0186(3) 0.5086(2) 1.000 0.0413(14) d . . .
C13 C Uani 0.5194(2) -0.0643(2) 0.28875(16) 1.000 0.0217(11) d . . .
C14 C Uani 0.5000(2) -0.0838(2) 0.22505(17) 1.000 0.0221(11) d . . .
C15 C Uani 0.5351(2) -0.0156(2) 0.18838(15) 1.000 0.0181(10) d . . .
C16 C Uani 0.5757(2) 0.0497(2) 0.22844(16) 1.000 0.0190(10) d . . .
C17 C Uani 0.5709(2) 0.0166(2) 0.28994(15) 1.000 0.0204(10) d . . .
C18 C Uani 0.4967(3) -0.1255(3) 0.34093(18) 1.000 0.0327(12) d . . .
C19 C Uani 0.4515(3) -0.1650(2) 0.2031(2) 1.000 0.0330(14) d . . .
C20 C Uani 0.5377(3) -0.0136(3) 0.11981(16) 1.000 0.0297(11) d . . .
C21 C Uani 0.6253(2) 0.1306(2) 0.20754(17) 1.000 0.0247(11) d . . .
C22 C Uani 0.6178(2) 0.0568(3) 0.34368(17) 1.000 0.0315(14) d . . .
H2 H Uiso 0.32800 0.24200 0.43180 1.000 0.0310 c RU . .
H3 H Uiso 0.28570 0.31490 0.33380 1.000 0.0280 c RU . .
H5 H Uiso 0.26890 0.32700 0.22330 1.000 0.0250 c RU . .
H6 H Uiso 0.25430 0.32170 0.11620 1.000 0.0320 c RU . .
H7 H Uiso 0.31710 0.20290 0.06220 1.000 0.0310 c RU . .
H8 H Uiso 0.39050 0.09140 0.11550 1.000 0.0270 c RU . .
H9A H Uiso 0.47720 0.10300 0.44060 1.000 0.0300 c RU . .
H9B H Uiso 0.43680 0.02250 0.40140 1.000 0.0300 c RU . .
H10A H Uiso 0.34270 0.11480 0.49590 1.000 0.0330 c RU . .
H10B H Uiso 0.38590 0.01820 0.50370 1.000 0.0330 c RU . .
H11A H Uiso 0.28170 -0.03330 0.42540 1.000 0.0390 c RU . .
H11B H Uiso 0.23270 0.06110 0.43170 1.000 0.0390 c RU . .
H12A H Uiso 0.16070 -0.04640 0.49400 1.000 0.0620 c RU . .
H12B H Uiso 0.20160 0.03090 0.53610 1.000 0.0620 c RU . .
H12C H Uiso 0.25200 -0.06280 0.53070 1.000 0.0620 c RU . .
H18A H Uiso 0.43160 -0.12940 0.34520 1.000 0.0490 c RU . .
H18B H Uiso 0.52260 -0.10220 0.37900 1.000 0.0490 c RU . .
H18C H Uiso 0.52110 -0.18490 0.33270 1.000 0.0490 c RU . .
H19A H Uiso 0.43170 -0.15580 0.16070 1.000 0.0500 c RU . .
H19B H Uiso 0.39940 -0.17580 0.22930 1.000 0.0500 c RU . .
H19C H Uiso 0.49160 -0.21650 0.20480 1.000 0.0500 c RU . .
H20A H Uiso 0.48400 -0.04250 0.10350 1.000 0.0440 c RU . .
H20B H Uiso 0.59090 -0.04540 0.10530 1.000 0.0440 c RU . .
H20C H Uiso 0.53990 0.04840 0.10570 1.000 0.0440 c RU . .
H21A H Uiso 0.68210 0.11260 0.18890 1.000 0.0370 c RU . .
H21B H Uiso 0.63700 0.16940 0.24280 1.000 0.0370 c RU . .
H21C H Uiso 0.58920 0.16280 0.17720 1.000 0.0370 c RU . .
H22A H Uiso 0.68240 0.04800 0.33940 1.000 0.0470 c RU . .
H22B H Uiso 0.59710 0.02810 0.38150 1.000 0.0470 c RU . .
H22C H Uiso 0.60470 0.12070 0.34550 1.000 0.0470 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.4065(8) . . yes
Rh1 N3 2.128(3) . . yes
Rh1 C1 2.023(3) . . yes
Rh1 C13 2.155(3) . . yes
Rh1 C14 2.213(3) . . yes
Rh1 C15 2.235(3) . . yes
Rh1 C16 2.154(3) . . yes
Rh1 C17 2.181(3) . . yes
P1 F6 1.587(3) . . yes
P1 F2 1.573(3) . . yes
P1 F3 1.579(3) . . yes
P1 F1 1.588(3) . . yes
P1 F5 1.559(3) . . yes
P1 F4 1.580(3) . . yes
N1 C9 1.473(4) . . yes
N1 C2 1.395(4) . . yes
N1 C1 1.337(4) . . yes
N2 C4 1.394(4) . . yes
N2 C1 1.364(4) . . yes
N2 C3 1.396(4) . . yes
N3 C4 1.344(4) . . yes
N3 C8 1.342(4) . . yes
C2 C3 1.348(5) . . no
C4 C5 1.382(4) . . no
C5 C6 1.378(5) . . no
C6 C7 1.374(5) . . no
C7 C8 1.377(4) . . no
C9 C10 1.514(5) . . no
C10 C11 1.517(6) . . no
C11 C12 1.524(6) . . no
C13 C17 1.438(4) . . no
C13 C14 1.448(5) . . no
C13 C18 1.501(5) . . no
C14 C19 1.497(5) . . no
C14 C15 1.401(4) . . no
C15 C16 1.446(4) . . no
C15 C20 1.495(5) . . no
C16 C21 1.494(4) . . no
C16 C17 1.431(5) . . no
C17 C22 1.493(5) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9B 0.9900 . . no
C9 H9A 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C12 H12C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C18 H18A 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Rh1 N3 89.03(8) . . . yes
Cl1 Rh1 C1 85.52(9) . . . yes
Cl1 Rh1 C13 98.43(8) . . . yes
Cl1 Rh1 C14 92.49(8) . . . yes
Cl1 Rh1 C15 119.61(8) . . . yes
Cl1 Rh1 C16 155.98(8) . . . yes
Cl1 Rh1 C17 134.46(8) . . . yes
N3 Rh1 C1 76.78(11) . . . yes
N3 Rh1 C13 164.60(12) . . . yes
N3 Rh1 C14 128.04(12) . . . yes
N3 Rh1 C15 100.88(11) . . . yes
N3 Rh1 C16 103.43(11) . . . yes
N3 Rh1 C17 136.44(11) . . . yes
C1 Rh1 C13 117.05(13) . . . yes
C1 Rh1 C14 155.12(13) . . . yes
C1 Rh1 C15 154.84(12) . . . yes
C1 Rh1 C16 117.08(12) . . . yes
C1 Rh1 C17 100.50(12) . . . yes
C13 Rh1 C14 38.70(13) . . . yes
C13 Rh1 C15 63.72(12) . . . yes
C13 Rh1 C16 65.03(12) . . . yes
C13 Rh1 C17 38.74(11) . . . yes
C14 Rh1 C15 36.71(12) . . . yes
C14 Rh1 C16 63.62(11) . . . yes
C14 Rh1 C17 63.82(12) . . . yes
C15 Rh1 C16 38.42(12) . . . yes
C15 Rh1 C17 63.62(12) . . . yes
C16 Rh1 C17 38.55(12) . . . yes
F3 P1 F5 89.19(17) . . . yes
F3 P1 F6 90.25(16) . . . yes
F4 P1 F5 178.5(2) . . . yes
F4 P1 F6 89.0(2) . . . yes
F5 P1 F6 92.49(16) . . . yes
F1 P1 F6 179.72(18) . . . yes
F2 P1 F3 178.68(17) . . . yes
F2 P1 F4 88.06(18) . . . yes
F1 P1 F2 89.75(17) . . . yes
F1 P1 F3 89.67(17) . . . yes
F1 P1 F4 90.8(2) . . . yes
F1 P1 F5 87.78(16) . . . yes
F2 P1 F5 91.97(17) . . . yes
F2 P1 F6 90.33(16) . . . yes
F3 P1 F4 90.77(18) . . . yes
C2 N1 C9 124.8(3) . . . yes
C1 N1 C9 124.8(3) . . . yes
C1 N1 C2 110.5(3) . . . yes
C1 N2 C3 111.2(3) . . . yes
C1 N2 C4 118.9(3) . . . yes
C3 N2 C4 129.6(3) . . . yes
Rh1 N3 C8 127.0(2) . . . yes
Rh1 N3 C4 115.8(2) . . . yes
C4 N3 C8 117.1(3) . . . yes
Rh1 C1 N1 139.2(2) . . . yes
Rh1 C1 N2 115.5(2) . . . yes
N1 C1 N2 105.2(3) . . . yes
N1 C2 C3 107.9(3) . . . yes
N2 C3 C2 105.3(3) . . . yes
N2 C4 N3 113.0(3) . . . yes
N2 C4 C5 123.5(3) . . . yes
N3 C4 C5 123.5(3) . . . yes
C4 C5 C6 117.9(3) . . . no
C5 C6 C7 119.6(3) . . . no
C6 C7 C8 118.9(3) . . . no
N3 C8 C7 122.9(3) . . . yes
N1 C9 C10 113.5(3) . . . yes
C9 C10 C11 115.0(3) . . . no
C10 C11 C12 111.4(3) . . . no
C17 C13 C18 128.6(3) . . . no
Rh1 C13 C14 72.82(18) . . . yes
Rh1 C13 C17 71.60(17) . . . yes
Rh1 C13 C18 126.0(2) . . . yes
C14 C13 C17 107.2(3) . . . no
C14 C13 C18 123.9(3) . . . no
Rh1 C14 C19 125.8(2) . . . yes
Rh1 C14 C13 68.49(17) . . . yes
Rh1 C14 C15 72.52(18) . . . yes
C15 C14 C19 126.5(3) . . . no
C13 C14 C15 108.9(3) . . . no
C13 C14 C19 124.6(3) . . . no
Rh1 C15 C20 130.9(2) . . . yes
Rh1 C15 C14 70.78(18) . . . yes
Rh1 C15 C16 67.75(17) . . . yes
C14 C15 C16 107.9(3) . . . no
C14 C15 C20 126.5(3) . . . no
C16 C15 C20 125.4(3) . . . no
Rh1 C16 C15 73.83(17) . . . yes
Rh1 C16 C17 71.73(18) . . . yes
Rh1 C16 C21 126.8(2) . . . yes
C15 C16 C17 108.0(3) . . . no
C15 C16 C21 125.1(3) . . . no
C17 C16 C21 126.3(3) . . . no
Rh1 C17 C13 69.66(17) . . . yes
Rh1 C17 C16 69.71(17) . . . yes
Rh1 C17 C22 129.5(2) . . . yes
C13 C17 C16 107.6(3) . . . no
C13 C17 C22 127.4(3) . . . no
C16 C17 C22 124.8(3) . . . no
C3 C2 H2 126.00 . . . no
N1 C2 H2 126.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
C6 C5 H5 121.00 . . . no
C4 C5 H5 121.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C6 C7 H7 121.00 . . . no
C8 C7 H7 121.00 . . . no
C7 C8 H8 119.00 . . . no
N3 C8 H8 118.00 . . . no
H9A C9 H9B 108.00 . . . no
C10 C9 H9B 109.00 . . . no
N1 C9 H9A 109.00 . . . no
N1 C9 H9B 109.00 . . . no
C10 C9 H9A 109.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C11 C10 H10A 108.00 . . . no
C11 C10 H10B 108.00 . . . no
H10A C10 H10B 107.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C12 C11 H11A 109.00 . . . no
C12 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C11 C12 H12C 109.00 . . . no
H12A C12 H12B 110.00 . . . no
H12A C12 H12C 110.00 . . . no
H12B C12 H12C 110.00 . . . no
H18B C18 H18C 109.00 . . . no
C13 C18 H18A 109.00 . . . no
C13 C18 H18B 109.00 . . . no
C13 C18 H18C 110.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
C14 C19 H19C 110.00 . . . no
C14 C19 H19A 109.00 . . . no
C14 C19 H19B 110.00 . . . no
H19B C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
C15 C20 H20C 109.00 . . . no
C15 C20 H20A 109.00 . . . no
C15 C20 H20B 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 110.00 . . . no
H20B C20 H20C 109.00 . . . no
C16 C21 H21A 109.00 . . . no
C16 C21 H21B 109.00 . . . no
C16 C21 H21C 109.00 . . . no
H21A C21 H21B 110.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 110.00 . . . no
C17 C22 H22A 110.00 . . . no
C17 C22 H22B 110.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no

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
Cl1 Rh1 N3 C4 85.0(2) . . . . no
Cl1 Rh1 N3 C8 -92.1(3) . . . . no
C1 Rh1 N3 C4 -0.7(2) . . . . no
C1 Rh1 N3 C8 -177.7(3) . . . . no
C14 Rh1 N3 C4 177.4(2) . . . . no
C14 Rh1 N3 C8 0.3(3) . . . . no
C15 Rh1 N3 C4 -155.0(2) . . . . no
C15 Rh1 N3 C8 27.9(3) . . . . no
C16 Rh1 N3 C4 -115.8(2) . . . . no
C16 Rh1 N3 C8 67.2(3) . . . . no
C17 Rh1 N3 C4 -92.1(3) . . . . no
C17 Rh1 N3 C8 90.9(3) . . . . no
Cl1 Rh1 C1 N1 83.2(3) . . . . no
Cl1 Rh1 C1 N2 -90.6(2) . . . . no
N3 Rh1 C1 N1 173.2(4) . . . . no
N3 Rh1 C1 N2 -0.6(2) . . . . no
C13 Rh1 C1 N1 -14.0(4) . . . . no
C13 Rh1 C1 N2 172.2(2) . . . . no
C14 Rh1 C1 N1 -3.1(5) . . . . no
C14 Rh1 C1 N2 -176.9(2) . . . . no
C15 Rh1 C1 N1 -99.3(4) . . . . no
C15 Rh1 C1 N2 86.9(4) . . . . no
C16 Rh1 C1 N1 -88.3(4) . . . . no
C16 Rh1 C1 N2 98.0(2) . . . . no
C17 Rh1 C1 N1 -51.3(4) . . . . no
C17 Rh1 C1 N2 135.0(2) . . . . no
Cl1 Rh1 C13 C14 83.41(17) . . . . no
Cl1 Rh1 C13 C17 -161.22(17) . . . . no
Cl1 Rh1 C13 C18 -36.4(3) . . . . no
C1 Rh1 C13 C14 172.66(17) . . . . no
C1 Rh1 C13 C17 -72.0(2) . . . . no
C1 Rh1 C13 C18 52.9(3) . . . . no
C14 Rh1 C13 C17 115.4(3) . . . . no
C14 Rh1 C13 C18 -119.8(4) . . . . no
C15 Rh1 C13 C14 -35.54(17) . . . . no
C15 Rh1 C13 C17 79.8(2) . . . . no
C15 Rh1 C13 C18 -155.3(3) . . . . no
C16 Rh1 C13 C14 -78.32(19) . . . . no
C16 Rh1 C13 C17 37.05(19) . . . . no
C16 Rh1 C13 C18 161.9(3) . . . . no
C17 Rh1 C13 C14 -115.4(3) . . . . no
C17 Rh1 C13 C18 124.9(4) . . . . no
Cl1 Rh1 C14 C13 -100.39(16) . . . . no
Cl1 Rh1 C14 C15 140.29(18) . . . . no
Cl1 Rh1 C14 C19 17.6(3) . . . . no
N3 Rh1 C14 C13 168.89(17) . . . . no
N3 Rh1 C14 C15 49.6(2) . . . . no
N3 Rh1 C14 C19 -73.2(3) . . . . no
C1 Rh1 C14 C13 -15.7(4) . . . . no
C1 Rh1 C14 C15 -135.0(3) . . . . no
C1 Rh1 C14 C19 102.3(4) . . . . no
C13 Rh1 C14 C15 -119.3(3) . . . . no
C13 Rh1 C14 C19 117.9(4) . . . . no
C15 Rh1 C14 C13 119.3(3) . . . . no
C15 Rh1 C14 C19 -122.7(4) . . . . no
C16 Rh1 C14 C13 82.26(19) . . . . no
C16 Rh1 C14 C15 -37.06(19) . . . . no
C16 Rh1 C14 C19 -159.8(4) . . . . no
C17 Rh1 C14 C13 39.05(17) . . . . no
C17 Rh1 C14 C15 -80.3(2) . . . . no
C17 Rh1 C14 C19 157.0(4) . . . . no
Cl1 Rh1 C15 C14 -47.2(2) . . . . no
Cl1 Rh1 C15 C16 -166.92(15) . . . . no
Cl1 Rh1 C15 C20 74.9(3) . . . . no
N3 Rh1 C15 C14 -142.37(19) . . . . no
N3 Rh1 C15 C16 97.95(19) . . . . no
N3 Rh1 C15 C20 -20.3(3) . . . . no
C1 Rh1 C15 C14 135.6(3) . . . . no
C1 Rh1 C15 C16 15.9(4) . . . . no
C1 Rh1 C15 C20 -102.3(4) . . . . no
C13 Rh1 C15 C14 37.45(19) . . . . no
C13 Rh1 C15 C16 -82.2(2) . . . . no
C13 Rh1 C15 C20 159.5(4) . . . . no
C14 Rh1 C15 C16 -119.7(3) . . . . no
C14 Rh1 C15 C20 122.1(4) . . . . no
C16 Rh1 C15 C14 119.7(3) . . . . no
C16 Rh1 C15 C20 -118.2(4) . . . . no
C17 Rh1 C15 C14 80.9(2) . . . . no
C17 Rh1 C15 C16 -38.80(18) . . . . no
C17 Rh1 C15 C20 -157.0(4) . . . . no
Cl1 Rh1 C16 C15 28.9(3) . . . . no
Cl1 Rh1 C16 C17 -86.9(3) . . . . no
Cl1 Rh1 C16 C21 151.0(2) . . . . no
N3 Rh1 C16 C15 -90.64(18) . . . . no
N3 Rh1 C16 C17 153.60(17) . . . . no
N3 Rh1 C16 C21 31.4(3) . . . . no
C1 Rh1 C16 C15 -172.48(18) . . . . no
C1 Rh1 C16 C17 71.8(2) . . . . no
C1 Rh1 C16 C21 -50.4(3) . . . . no
C13 Rh1 C16 C15 78.54(19) . . . . no
C13 Rh1 C16 C17 -37.23(18) . . . . no
C13 Rh1 C16 C21 -159.4(3) . . . . no
C14 Rh1 C16 C15 35.43(18) . . . . no
C14 Rh1 C16 C17 -80.34(19) . . . . no
C14 Rh1 C16 C21 157.5(3) . . . . no
C15 Rh1 C16 C17 -115.8(2) . . . . no
C15 Rh1 C16 C21 122.1(4) . . . . no
C17 Rh1 C16 C15 115.8(2) . . . . no
C17 Rh1 C16 C21 -122.2(4) . . . . no
Cl1 Rh1 C17 C13 26.5(2) . . . . no
Cl1 Rh1 C17 C16 145.28(15) . . . . no
Cl1 Rh1 C17 C22 -95.8(3) . . . . no
N3 Rh1 C17 C13 -157.66(19) . . . . no
N3 Rh1 C17 C16 -38.9(2) . . . . no
N3 Rh1 C17 C22 80.1(3) . . . . no
C1 Rh1 C17 C13 120.5(2) . . . . no
C1 Rh1 C17 C16 -120.68(18) . . . . no
C1 Rh1 C17 C22 -1.7(3) . . . . no
C13 Rh1 C17 C16 118.8(3) . . . . no
C13 Rh1 C17 C22 -122.3(4) . . . . no
C14 Rh1 C17 C13 -39.01(19) . . . . no
C14 Rh1 C17 C16 79.78(19) . . . . no
C14 Rh1 C17 C22 -161.3(3) . . . . no
C15 Rh1 C17 C13 -80.1(2) . . . . no
C15 Rh1 C17 C16 38.66(17) . . . . no
C15 Rh1 C17 C22 157.6(3) . . . . no
C16 Rh1 C17 C13 -118.8(3) . . . . no
C16 Rh1 C17 C22 119.0(4) . . . . no
C2 N1 C1 Rh1 -174.4(3) . . . . no
C2 N1 C1 N2 -0.2(3) . . . . no
C9 N1 C1 Rh1 4.4(5) . . . . no
C9 N1 C1 N2 178.6(3) . . . . no
C1 N1 C2 C3 0.3(4) . . . . no
C9 N1 C2 C3 -178.6(3) . . . . no
C1 N1 C9 C10 -134.8(3) . . . . no
C2 N1 C9 C10 43.9(4) . . . . no
C3 N2 C1 Rh1 175.9(2) . . . . no
C3 N2 C1 N1 0.1(3) . . . . no
C4 N2 C1 Rh1 1.7(4) . . . . no
C4 N2 C1 N1 -174.1(3) . . . . no
C1 N2 C3 C2 0.0(4) . . . . no
C4 N2 C3 C2 173.4(3) . . . . no
C1 N2 C4 N3 -2.2(4) . . . . no
C1 N2 C4 C5 177.3(3) . . . . no
C3 N2 C4 N3 -175.2(3) . . . . no
C3 N2 C4 C5 4.3(5) . . . . no
Rh1 N3 C4 N2 1.7(3) . . . . no
Rh1 N3 C4 C5 -177.9(2) . . . . no
C8 N3 C4 N2 179.0(3) . . . . no
C8 N3 C4 C5 -0.5(4) . . . . no
Rh1 N3 C8 C7 177.7(2) . . . . no
C4 N3 C8 C7 0.6(4) . . . . no
N1 C2 C3 N2 -0.2(3) . . . . no
N2 C4 C5 C6 -179.1(3) . . . . no
N3 C4 C5 C6 0.4(5) . . . . no
C4 C5 C6 C7 -0.3(4) . . . . no
C5 C6 C7 C8 0.4(4) . . . . no
C6 C7 C8 N3 -0.6(5) . . . . no
N1 C9 C10 C11 61.5(4) . . . . no
C9 C10 C11 C12 168.4(3) . . . . no
Rh1 C13 C14 C15 61.5(2) . . . . no
Rh1 C13 C14 C19 -119.4(3) . . . . no
C17 C13 C14 Rh1 -63.8(2) . . . . no
C17 C13 C14 C15 -2.3(3) . . . . no
C17 C13 C14 C19 176.8(3) . . . . no
C18 C13 C14 Rh1 122.2(3) . . . . no
C18 C13 C14 C15 -176.2(3) . . . . no
C18 C13 C14 C19 2.8(5) . . . . no
Rh1 C13 C17 C16 -59.6(2) . . . . no
Rh1 C13 C17 C22 124.8(3) . . . . no
C14 C13 C17 Rh1 64.6(2) . . . . no
C14 C13 C17 C16 5.0(3) . . . . no
C14 C13 C17 C22 -170.5(3) . . . . no
C18 C13 C17 Rh1 -121.8(4) . . . . no
C18 C13 C17 C16 178.6(3) . . . . no
C18 C13 C17 C22 3.0(5) . . . . no
Rh1 C14 C15 C16 57.7(2) . . . . no
Rh1 C14 C15 C20 -127.2(3) . . . . no
C13 C14 C15 Rh1 -59.0(2) . . . . no
C13 C14 C15 C16 -1.3(3) . . . . no
C13 C14 C15 C20 173.8(3) . . . . no
C19 C14 C15 Rh1 121.9(3) . . . . no
C19 C14 C15 C16 179.6(3) . . . . no
C19 C14 C15 C20 -5.3(5) . . . . no
Rh1 C15 C16 C17 64.1(2) . . . . no
Rh1 C15 C16 C21 -124.0(3) . . . . no
C14 C15 C16 Rh1 -59.6(2) . . . . no
C14 C15 C16 C17 4.5(3) . . . . no
C14 C15 C16 C21 176.4(3) . . . . no
C20 C15 C16 Rh1 125.2(3) . . . . no
C20 C15 C16 C17 -170.7(3) . . . . no
C20 C15 C16 C21 1.2(5) . . . . no
Rh1 C16 C17 C13 59.6(2) . . . . no
Rh1 C16 C17 C22 -124.7(3) . . . . no
C15 C16 C17 Rh1 -65.4(2) . . . . no
C15 C16 C17 C13 -5.9(3) . . . . no
C15 C16 C17 C22 169.8(3) . . . . no
C21 C16 C17 Rh1 122.7(3) . . . . no
C21 C16 C17 C13 -177.7(3) . . . . no
C21 C16 C17 C22 -2.0(5) . . . . no



#===END
####################################################################### 
# 
# 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_bayes9_0m
_database_code_depnum_ccdc_archive 'CCDC 1404191'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H26 Cl N3 O3 Os S, C H4 O'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C22 H30 Cl N3 O4 Os S'
_chemical_formula_iupac          ?
_chemical_formula_weight         658.24
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   10.5278(2)
_cell_length_b                   17.4635(4)
_cell_length_c                   13.6800(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.009(1)
_cell_angle_gamma                90
_cell_volume                     2511.63(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.2611
_cell_measurement_theta_max      26.4656

_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.186
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    5.299
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.5656
_exptl_absorpt_correction_T_max  0.7454


#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Kaposi
scanspeed                           15 s per frame
dx                                  35 mm
3502 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            92387
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5125
# number of observed reflections (> n sig(I))
_reflns_number_gt                4445
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.0221P)²+4.6495P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    noref

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5125
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0515
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.100

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os Uani 0.68580(2) 0.82521(2) 0.84535(2) 1.000 0.0157(1) d . . .
Cl1 Cl Uani 0.61136(8) 0.74868(5) 0.70827(6) 1.000 0.0224(3) d . . .
S1 S Uani 0.29980(9) 0.57754(5) 0.92995(7) 1.000 0.0237(3) d . . .
O1 O Uani 0.2104(2) 0.55498(15) 1.0019(2) 1.000 0.0333(9) d . . .
O2 O Uani 0.3343(3) 0.51424(15) 0.8663(2) 1.000 0.0324(9) d . . .
O3 O Uani 0.2603(3) 0.64432(16) 0.8732(2) 1.000 0.0373(10) d . . .
N1 N Uani 0.7736(3) 0.66313(16) 0.9274(2) 1.000 0.0185(9) d . . .
N2 N Uani 0.8982(3) 0.72013(16) 0.8327(2) 1.000 0.0203(9) d . . .
N3 N Uani 0.8513(3) 0.83668(16) 0.7669(2) 1.000 0.0190(9) d . . .
C1 C Uani 0.7876(3) 0.72860(19) 0.8783(2) 1.000 0.0167(10) d . . .
C2 C Uani 0.8728(3) 0.6134(2) 0.9104(3) 1.000 0.0283(12) d . . .
C3 C Uani 0.9520(4) 0.6483(2) 0.8523(3) 1.000 0.0295(12) d . . .
C4 C Uani 0.9351(3) 0.7784(2) 0.7706(3) 1.000 0.0218(11) d . . .
O4 O Uani 0.2133(3) 0.88194(17) 1.1770(2) 1.000 0.0377(10) d . . .
C5 C Uani 1.0436(4) 0.7766(2) 0.7187(3) 1.000 0.0301(12) d . . .
C6 C Uani 1.0679(4) 0.8382(2) 0.6592(3) 1.000 0.0304(12) d . . .
C7 C Uani 0.9828(4) 0.8988(2) 0.6545(3) 1.000 0.0276(12) d . . .
C8 C Uani 0.8762(3) 0.8967(2) 0.7079(3) 1.000 0.0234(11) d . . .
C9 C Uani 0.6684(3) 0.6440(2) 0.9883(2) 1.000 0.0204(11) d . . .
C10 C Uani 0.5500(3) 0.6192(2) 0.9285(2) 1.000 0.0184(10) d . . .
C11 C Uani 0.4427(3) 0.6037(2) 0.9960(2) 1.000 0.0201(10) d . . .
C12 C Uani 0.5280(4) 0.8298(2) 0.9441(3) 1.000 0.0360(14) d . . .
C13 C Uani 0.6433(4) 0.8522(2) 0.9943(3) 1.000 0.0325(14) d . . .
C14 C Uani 0.7179(4) 0.9121(2) 0.9604(3) 1.000 0.0298(12) d . . .
C15 C Uani 0.6742(4) 0.9489(2) 0.8734(3) 1.000 0.0275(11) d . . .
C16 C Uani 0.5607(4) 0.9281(2) 0.8224(3) 1.000 0.0278(11) d . . .
C17 C Uani 0.4865(4) 0.8670(2) 0.8562(3) 1.000 0.0323(12) d . . .
C18 C Uani 0.3684(4) 0.8391(3) 0.7999(4) 1.000 0.056(2) d . . .
C19 C Uani 0.8409(5) 0.9385(3) 1.0134(4) 1.000 0.0493(17) d . . .
C20 C Uani 0.9212(6) 0.8740(4) 1.0539(5) 1.000 0.091(3) d . . .
C21 C Uani 0.8082(6) 0.9936(4) 1.0942(5) 1.000 0.086(3) d . . .
C22 C Uani 0.3059(5) 0.8489(3) 1.1203(4) 1.000 0.0517(17) d . . .
H2 H Uiso 0.88240 0.56300 0.93580 1.000 0.0340 c RU . .
H3 H Uiso 1.02890 0.62860 0.82910 1.000 0.0360 c RU . .
H5 H Uiso 1.10010 0.73420 0.72370 1.000 0.0360 c RU . .
H6 H Uiso 1.14170 0.83900 0.62220 1.000 0.0370 c RU . .
H7 H Uiso 0.99830 0.94180 0.61420 1.000 0.0330 c RU . .
H8 H Uiso 0.81820 0.93840 0.70350 1.000 0.0280 c RU . .
H9A H Uiso 0.64780 0.68920 1.02820 1.000 0.0250 c RU . .
H9B H Uiso 0.69520 0.60210 1.03360 1.000 0.0250 c RU . .
H10A H Uiso 0.56830 0.57220 0.89120 1.000 0.0220 c RU . .
H10B H Uiso 0.52410 0.65990 0.88120 1.000 0.0220 c RU . .
H11A H Uiso 0.42740 0.65020 1.03510 1.000 0.0240 c RU . .
H11B H Uiso 0.46840 0.56200 1.04190 1.000 0.0240 c RU . .
H12 H Uiso 0.48580 0.78110 0.96310 1.000 0.0430 c RU . .
H13 H Uiso 0.67940 0.81890 1.04830 1.000 0.0390 c RU . .
H15 H Uiso 0.73420 0.98360 0.84030 1.000 0.0330 c RU . .
H16 H Uiso 0.54310 0.94790 0.75440 1.000 0.0340 c RU . .
H18A H Uiso 0.37640 0.84870 0.72990 1.000 0.0840 c RU . .
H18B H Uiso 0.29410 0.86650 0.82230 1.000 0.0840 c RU . .
H18C H Uiso 0.35800 0.78410 0.81090 1.000 0.0840 c RU . .
H19 H Uiso 0.89150 0.96710 0.96550 1.000 0.0590 c RU . .
H20A H Uiso 0.94460 0.84030 1.00040 1.000 0.1360 c RU . .
H20B H Uiso 0.87310 0.84470 1.10070 1.000 0.1360 c RU . .
H20C H Uiso 0.99840 0.89460 1.08720 1.000 0.1360 c RU . .
H21A H Uiso 0.88680 1.01200 1.12800 1.000 0.1280 c RU . .
H21B H Uiso 0.75620 0.96720 1.14100 1.000 0.1280 c RU . .
H21C H Uiso 0.76070 1.03720 1.06580 1.000 0.1280 c RU . .
H4 H Uiso 0.23610 0.87810 1.23660 1.000 0.0560 c RU . .
H22A H Uiso 0.26870 0.83750 1.05470 1.000 0.0780 c RU . .
H22B H Uiso 0.33690 0.80140 1.15140 1.000 0.0780 c RU . .
H22C H Uiso 0.37700 0.88460 1.11500 1.000 0.0780 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 Cl1 2.4006(9) . . yes
Os1 N3 2.103(3) . . yes
Os1 C1 2.037(3) . . yes
Os1 C12 2.197(4) . . yes
Os1 C13 2.161(4) . . yes
Os1 C14 2.200(4) . . yes
Os1 C15 2.198(4) . . yes
Os1 C16 2.240(4) . . yes
Os1 C17 2.234(4) . . yes
S1 O1 1.452(3) . . yes
S1 O2 1.465(3) . . yes
S1 O3 1.450(3) . . yes
S1 C11 1.774(3) . . yes
N1 C1 1.338(4) . . yes
N1 C2 1.387(4) . . yes
N1 C9 1.459(4) . . yes
N2 C1 1.358(4) . . yes
N2 C3 1.397(5) . . yes
N2 C4 1.394(5) . . yes
N3 C4 1.346(4) . . yes
N3 C8 1.357(5) . . yes
C2 C3 1.330(5) . . no
C4 C5 1.377(5) . . no
O4 C22 1.402(6) . . yes
C5 C6 1.381(5) . . no
C6 C7 1.386(5) . . no
C7 C8 1.371(5) . . no
C9 C10 1.518(4) . . no
C10 C11 1.520(4) . . no
C12 C13 1.418(6) . . no
C12 C17 1.416(6) . . no
C13 C14 1.402(5) . . no
C14 C15 1.408(6) . . no
C14 C19 1.522(7) . . no
C15 C16 1.400(6) . . no
C16 C17 1.414(5) . . no
C17 C18 1.509(6) . . no
C19 C21 1.519(9) . . no
C19 C20 1.497(9) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
O4 H4 0.8400 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9B 0.9900 . . no
C9 H9A 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C12 H12 1.0000 . . no
C13 H13 1.0000 . . no
C15 H15 1.0000 . . no
C16 H16 1.0000 . . no
C18 H18C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C19 H19 1.0000 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C20 H20A 0.9800 . . no
C21 H21C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Os1 N3 84.24(8) . . . yes
Cl1 Os1 C1 81.84(9) . . . yes
Cl1 Os1 C12 105.92(11) . . . yes
Cl1 Os1 C13 141.51(11) . . . yes
Cl1 Os1 C14 167.07(11) . . . yes
Cl1 Os1 C15 131.65(11) . . . yes
Cl1 Os1 C16 99.88(11) . . . yes
Cl1 Os1 C17 87.97(10) . . . yes
N3 Os1 C1 75.61(12) . . . yes
N3 Os1 C12 169.62(13) . . . yes
N3 Os1 C13 132.72(13) . . . yes
N3 Os1 C14 101.49(13) . . . yes
N3 Os1 C15 92.90(13) . . . yes
N3 Os1 C16 110.41(13) . . . yes
N3 Os1 C17 143.99(13) . . . yes
C1 Os1 C12 107.47(13) . . . yes
C1 Os1 C13 96.00(13) . . . yes
C1 Os1 C14 110.72(13) . . . yes
C1 Os1 C15 143.98(14) . . . yes
C1 Os1 C16 173.82(13) . . . yes
C1 Os1 C17 137.83(13) . . . yes
C12 Os1 C13 37.96(15) . . . yes
C12 Os1 C14 68.14(15) . . . yes
C12 Os1 C15 78.82(14) . . . yes
C12 Os1 C16 66.36(14) . . . yes
C12 Os1 C17 37.25(15) . . . yes
C13 Os1 C14 37.48(14) . . . yes
C13 Os1 C15 66.73(14) . . . yes
C13 Os1 C16 78.93(15) . . . yes
C13 Os1 C17 67.94(15) . . . yes
C14 Os1 C15 37.36(15) . . . yes
C14 Os1 C16 67.30(15) . . . yes
C14 Os1 C17 80.60(15) . . . yes
C15 Os1 C16 36.75(15) . . . yes
C15 Os1 C17 66.82(14) . . . yes
C16 Os1 C17 36.86(14) . . . yes
O1 S1 O2 112.84(16) . . . yes
O1 S1 O3 113.80(17) . . . yes
O1 S1 C11 106.70(15) . . . yes
O2 S1 O3 111.22(16) . . . yes
O2 S1 C11 105.49(17) . . . yes
O3 S1 C11 106.11(17) . . . yes
C1 N1 C2 110.3(3) . . . yes
C1 N1 C9 126.1(3) . . . yes
C2 N1 C9 123.6(3) . . . yes
C1 N2 C3 111.0(3) . . . yes
C1 N2 C4 118.3(3) . . . yes
C3 N2 C4 130.5(3) . . . yes
Os1 N3 C4 117.9(2) . . . yes
Os1 N3 C8 124.6(2) . . . yes
C4 N3 C8 117.4(3) . . . yes
Os1 C1 N1 138.5(2) . . . yes
Os1 C1 N2 116.3(2) . . . yes
N1 C1 N2 104.9(3) . . . yes
N1 C2 C3 108.3(3) . . . yes
N2 C3 C2 105.4(3) . . . yes
N2 C4 N3 111.8(3) . . . yes
N2 C4 C5 124.3(3) . . . yes
N3 C4 C5 123.9(3) . . . yes
C4 C5 C6 118.1(4) . . . no
C5 C6 C7 118.9(4) . . . no
C6 C7 C8 120.0(3) . . . no
N3 C8 C7 121.8(3) . . . yes
N1 C9 C10 112.6(2) . . . yes
C9 C10 C11 109.8(2) . . . no
S1 C11 C10 112.0(2) . . . yes
Os1 C12 C13 69.6(2) . . . yes
Os1 C12 C17 72.8(2) . . . yes
C13 C12 C17 120.2(3) . . . no
Os1 C13 C12 72.4(2) . . . yes
Os1 C13 C14 72.8(2) . . . yes
C12 C13 C14 121.7(4) . . . no
Os1 C14 C13 69.8(2) . . . yes
Os1 C14 C15 71.3(2) . . . yes
Os1 C14 C19 130.2(3) . . . yes
C13 C14 C15 117.2(4) . . . no
C13 C14 C19 123.1(4) . . . no
C15 C14 C19 119.8(4) . . . no
Os1 C15 C14 71.4(2) . . . yes
Os1 C15 C16 73.3(2) . . . yes
C14 C15 C16 122.4(4) . . . no
Os1 C16 C15 70.0(2) . . . yes
Os1 C16 C17 71.3(2) . . . yes
C15 C16 C17 120.3(4) . . . no
Os1 C17 C12 70.0(2) . . . yes
Os1 C17 C16 71.8(2) . . . yes
Os1 C17 C18 127.8(3) . . . yes
C12 C17 C16 118.2(4) . . . no
C12 C17 C18 119.7(4) . . . no
C16 C17 C18 122.1(4) . . . no
C14 C19 C20 113.5(4) . . . no
C14 C19 C21 108.6(4) . . . no
C20 C19 C21 110.6(5) . . . no
N1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
C22 O4 H4 109.00 . . . no
C6 C5 H5 121.00 . . . no
C4 C5 H5 121.00 . . . no
C5 C6 H6 121.00 . . . no
C7 C6 H6 121.00 . . . no
C8 C7 H7 120.00 . . . no
C6 C7 H7 120.00 . . . no
N3 C8 H8 119.00 . . . no
C7 C8 H8 119.00 . . . no
N1 C9 H9A 109.00 . . . no
N1 C9 H9B 109.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
C10 C9 H9A 109.00 . . . no
C9 C10 H10A 110.00 . . . no
C9 C10 H10B 110.00 . . . no
C11 C10 H10B 110.00 . . . no
H10A C10 H10B 108.00 . . . no
C11 C10 H10A 110.00 . . . no
S1 C11 H11B 109.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
S1 C11 H11A 109.00 . . . no
Os1 C12 H12 119.00 . . . no
C13 C12 H12 119.00 . . . no
C17 C12 H12 119.00 . . . no
C12 C13 H13 119.00 . . . no
C14 C13 H13 119.00 . . . no
Os1 C13 H13 119.00 . . . no
Os1 C15 H15 118.00 . . . no
C14 C15 H15 118.00 . . . no
C16 C15 H15 118.00 . . . no
Os1 C16 H16 119.00 . . . no
C15 C16 H16 119.00 . . . no
C17 C16 H16 119.00 . . . no
C17 C18 H18B 109.00 . . . no
C17 C18 H18C 110.00 . . . no
C17 C18 H18A 109.00 . . . no
H18A C18 H18C 110.00 . . . no
H18B C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
C20 C19 H19 108.00 . . . no
C21 C19 H19 108.00 . . . no
C14 C19 H19 108.00 . . . no
C19 C20 H20A 110.00 . . . no
C19 C20 H20B 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
C19 C20 H20C 110.00 . . . no
H20B C20 H20C 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 110.00 . . . no
C19 C21 H21A 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 110.00 . . . no
H21A C21 H21B 109.00 . . . no
O4 C22 H22A 110.00 . . . no
O4 C22 H22B 109.00 . . . no
O4 C22 H22C 110.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no

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
Cl1 Os1 N3 C4 -79.6(3) . . . . no
Cl1 Os1 N3 C8 96.2(3) . . . . no
C1 Os1 N3 C4 3.4(3) . . . . no
C1 Os1 N3 C8 179.2(3) . . . . no
C13 Os1 N3 C4 88.2(3) . . . . no
C13 Os1 N3 C8 -96.0(3) . . . . no
C14 Os1 N3 C4 112.1(3) . . . . no
C14 Os1 N3 C8 -72.1(3) . . . . no
C15 Os1 N3 C4 148.8(3) . . . . no
C15 Os1 N3 C8 -35.4(3) . . . . no
C16 Os1 N3 C4 -178.1(3) . . . . no
C16 Os1 N3 C8 -2.3(3) . . . . no
C17 Os1 N3 C4 -158.1(3) . . . . no
C17 Os1 N3 C8 17.7(4) . . . . no
Cl1 Os1 C1 N1 -88.5(3) . . . . no
Cl1 Os1 C1 N2 83.3(2) . . . . no
N3 Os1 C1 N1 -174.6(4) . . . . no
N3 Os1 C1 N2 -2.8(2) . . . . no
C12 Os1 C1 N1 15.7(4) . . . . no
C12 Os1 C1 N2 -172.5(2) . . . . no
C13 Os1 C1 N1 52.8(4) . . . . no
C13 Os1 C1 N2 -135.5(2) . . . . no
C14 Os1 C1 N1 88.4(4) . . . . no
C14 Os1 C1 N2 -99.9(2) . . . . no
C15 Os1 C1 N1 110.7(4) . . . . no
C15 Os1 C1 N2 -77.5(3) . . . . no
C17 Os1 C1 N1 -10.7(4) . . . . no
C17 Os1 C1 N2 161.1(2) . . . . no
Cl1 Os1 C12 C13 163.26(18) . . . . no
Cl1 Os1 C12 C17 -64.2(2) . . . . no
C1 Os1 C12 C13 77.0(2) . . . . no
C1 Os1 C12 C17 -150.4(2) . . . . no
C13 Os1 C12 C17 132.6(3) . . . . no
C14 Os1 C12 C13 -28.9(2) . . . . no
C14 Os1 C12 C17 103.7(2) . . . . no
C15 Os1 C12 C13 -66.3(2) . . . . no
C15 Os1 C12 C17 66.2(2) . . . . no
C16 Os1 C12 C13 -102.7(2) . . . . no
C16 Os1 C12 C17 29.9(2) . . . . no
C17 Os1 C12 C13 -132.6(3) . . . . no
Cl1 Os1 C13 C12 -26.4(3) . . . . no
Cl1 Os1 C13 C14 -158.98(18) . . . . no
N3 Os1 C13 C12 173.21(19) . . . . no
N3 Os1 C13 C14 40.7(3) . . . . no
C1 Os1 C13 C12 -110.9(2) . . . . no
C1 Os1 C13 C14 116.6(2) . . . . no
C12 Os1 C13 C14 -132.6(3) . . . . no
C14 Os1 C13 C12 132.6(3) . . . . no
C15 Os1 C13 C12 102.0(2) . . . . no
C15 Os1 C13 C14 -30.6(2) . . . . no
C16 Os1 C13 C12 65.6(2) . . . . no
C16 Os1 C13 C14 -67.0(2) . . . . no
C17 Os1 C13 C12 28.7(2) . . . . no
C17 Os1 C13 C14 -103.8(2) . . . . no
N3 Os1 C14 C13 -150.8(2) . . . . no
N3 Os1 C14 C15 79.6(2) . . . . no
N3 Os1 C14 C19 -34.0(4) . . . . no
C1 Os1 C14 C13 -72.0(3) . . . . no
C1 Os1 C14 C15 158.4(2) . . . . no
C1 Os1 C14 C19 44.8(4) . . . . no
C12 Os1 C14 C13 29.2(2) . . . . no
C12 Os1 C14 C15 -100.5(3) . . . . no
C12 Os1 C14 C19 146.0(4) . . . . no
C13 Os1 C14 C15 -129.7(4) . . . . no
C13 Os1 C14 C19 116.8(5) . . . . no
C15 Os1 C14 C13 129.7(4) . . . . no
C15 Os1 C14 C19 -113.6(5) . . . . no
C16 Os1 C14 C13 101.7(3) . . . . no
C16 Os1 C14 C15 -27.9(2) . . . . no
C16 Os1 C14 C19 -141.5(4) . . . . no
C17 Os1 C14 C13 65.8(2) . . . . no
C17 Os1 C14 C15 -63.9(2) . . . . no
C17 Os1 C14 C19 -177.4(4) . . . . no
Cl1 Os1 C15 C14 169.93(19) . . . . no
Cl1 Os1 C15 C16 36.2(3) . . . . no
N3 Os1 C15 C14 -105.2(2) . . . . no
N3 Os1 C15 C16 121.1(2) . . . . no
C1 Os1 C15 C14 -35.9(4) . . . . no
C1 Os1 C15 C16 -169.7(2) . . . . no
C12 Os1 C15 C14 68.5(3) . . . . no
C12 Os1 C15 C16 -65.3(2) . . . . no
C13 Os1 C15 C14 30.7(2) . . . . no
C13 Os1 C15 C16 -103.1(3) . . . . no
C14 Os1 C15 C16 -133.7(4) . . . . no
C16 Os1 C15 C14 133.7(4) . . . . no
C17 Os1 C15 C14 105.6(3) . . . . no
C17 Os1 C15 C16 -28.2(2) . . . . no
Cl1 Os1 C16 C15 -153.4(2) . . . . no
Cl1 Os1 C16 C17 73.0(2) . . . . no
N3 Os1 C16 C15 -65.9(3) . . . . no
N3 Os1 C16 C17 160.5(2) . . . . no
C12 Os1 C16 C15 103.5(3) . . . . no
C12 Os1 C16 C17 -30.2(2) . . . . no
C13 Os1 C16 C15 65.8(2) . . . . no
C13 Os1 C16 C17 -67.9(2) . . . . no
C14 Os1 C16 C15 28.4(2) . . . . no
C14 Os1 C16 C17 -105.2(3) . . . . no
C15 Os1 C16 C17 -133.6(4) . . . . no
C17 Os1 C16 C15 133.6(4) . . . . no
Cl1 Os1 C17 C12 120.0(2) . . . . no
Cl1 Os1 C17 C16 -109.5(2) . . . . no
Cl1 Os1 C17 C18 7.4(4) . . . . no
N3 Os1 C17 C12 -162.7(2) . . . . no
N3 Os1 C17 C16 -32.2(3) . . . . no
N3 Os1 C17 C18 84.8(4) . . . . no
C1 Os1 C17 C12 44.5(3) . . . . no
C1 Os1 C17 C16 175.0(2) . . . . no
C1 Os1 C17 C18 -68.0(4) . . . . no
C12 Os1 C17 C16 130.5(3) . . . . no
C12 Os1 C17 C18 -112.6(4) . . . . no
C13 Os1 C17 C12 -29.3(2) . . . . no
C13 Os1 C17 C16 101.3(3) . . . . no
C13 Os1 C17 C18 -141.8(4) . . . . no
C14 Os1 C17 C12 -66.1(2) . . . . no
C14 Os1 C17 C16 64.5(2) . . . . no
C14 Os1 C17 C18 -178.6(4) . . . . no
C15 Os1 C17 C12 -102.4(2) . . . . no
C15 Os1 C17 C16 28.1(2) . . . . no
C15 Os1 C17 C18 145.0(4) . . . . no
C16 Os1 C17 C12 -130.5(3) . . . . no
C16 Os1 C17 C18 116.9(5) . . . . no
O1 S1 C11 C10 172.9(2) . . . . no
O2 S1 C11 C10 52.7(3) . . . . no
O3 S1 C11 C10 -65.4(3) . . . . no
C2 N1 C1 Os1 170.7(3) . . . . no
C2 N1 C1 N2 -1.6(4) . . . . no
C9 N1 C1 Os1 -7.6(5) . . . . no
C9 N1 C1 N2 -179.9(3) . . . . no
C1 N1 C2 C3 1.7(4) . . . . no
C9 N1 C2 C3 180.0(3) . . . . no
C1 N1 C9 C10 78.9(4) . . . . no
C2 N1 C9 C10 -99.2(4) . . . . no
C3 N2 C1 Os1 -173.3(2) . . . . no
C3 N2 C1 N1 1.1(4) . . . . no
C4 N2 C1 Os1 2.2(4) . . . . no
C4 N2 C1 N1 176.5(3) . . . . no
C1 N2 C3 C2 -0.1(4) . . . . no
C4 N2 C3 C2 -174.8(4) . . . . no
C1 N2 C4 N3 0.7(4) . . . . no
C1 N2 C4 C5 -178.9(3) . . . . no
C3 N2 C4 N3 175.1(3) . . . . no
C3 N2 C4 C5 -4.5(6) . . . . no
Os1 N3 C4 N2 -3.2(4) . . . . no
Os1 N3 C4 C5 176.4(3) . . . . no
C8 N3 C4 N2 -179.3(3) . . . . no
C8 N3 C4 C5 0.3(5) . . . . no
Os1 N3 C8 C7 -176.4(3) . . . . no
C4 N3 C8 C7 -0.6(5) . . . . no
N1 C2 C3 N2 -0.9(4) . . . . no
N2 C4 C5 C6 179.5(4) . . . . no
N3 C4 C5 C6 -0.1(6) . . . . no
C4 C5 C6 C7 0.1(6) . . . . no
C5 C6 C7 C8 -0.4(6) . . . . no
C6 C7 C8 N3 0.7(6) . . . . no
N1 C9 C10 C11 -177.4(3) . . . . no
C9 C10 C11 S1 178.0(2) . . . . no
Os1 C12 C13 C14 55.8(3) . . . . no
C17 C12 C13 Os1 -54.5(3) . . . . no
C17 C12 C13 C14 1.3(6) . . . . no
Os1 C12 C17 C16 -55.1(3) . . . . no
Os1 C12 C17 C18 122.9(4) . . . . no
C13 C12 C17 Os1 53.0(3) . . . . no
C13 C12 C17 C16 -2.1(6) . . . . no
C13 C12 C17 C18 175.9(4) . . . . no
Os1 C13 C14 C15 55.0(3) . . . . no
Os1 C13 C14 C19 -125.5(4) . . . . no
C12 C13 C14 Os1 -55.6(3) . . . . no
C12 C13 C14 C15 -0.6(6) . . . . no
C12 C13 C14 C19 178.9(4) . . . . no
Os1 C14 C15 C16 55.0(3) . . . . no
C13 C14 C15 Os1 -54.3(3) . . . . no
C13 C14 C15 C16 0.7(6) . . . . no
C19 C14 C15 Os1 126.2(4) . . . . no
C19 C14 C15 C16 -178.8(4) . . . . no
Os1 C14 C19 C20 -50.2(6) . . . . no
Os1 C14 C19 C21 -173.7(4) . . . . no
C13 C14 C19 C20 40.3(6) . . . . no
C13 C14 C19 C21 -83.2(5) . . . . no
C15 C14 C19 C20 -140.2(5) . . . . no
C15 C14 C19 C21 96.4(5) . . . . no
Os1 C15 C16 C17 52.6(3) . . . . no
C14 C15 C16 Os1 -54.1(3) . . . . no
C14 C15 C16 C17 -1.5(6) . . . . no
Os1 C16 C17 C12 54.2(3) . . . . no
Os1 C16 C17 C18 -123.7(4) . . . . no
C15 C16 C17 Os1 -52.0(3) . . . . no
C15 C16 C17 C12 2.2(6) . . . . no
C15 C16 C17 C18 -175.7(4) . . . . no



#===END
####################################################################### 
# 
# 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_bayes13_0ma
_database_code_depnum_ccdc_archive 'CCDC 1404194'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H30 Cl Ir N3, F6 P'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C22 H30 Cl F6 Ir N3 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         709.13
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z

_cell_length_a                   15.0548(6)
_cell_length_b                   14.9891(6)
_cell_length_c                   21.8205(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4924.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9342
_cell_measurement_theta_min      2.3054
_cell_measurement_theta_max      26.3403
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.090
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2768
_exptl_absorpt_coefficient_mu    5.658
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.5687
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Kaposi
scanspeed                           5 s per frame
dx                                  44 mm
2737 frames measured in 7 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            92223
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4859
# number of observed reflections (> n sig(I))
_reflns_number_gt                4133
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.0109P)²+9.6556P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4859
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0384
_refine_ls_wR_factor_gt          0.0360
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.081

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir Uani 0.06225(2) 0.54484(2) 0.24472(2) 1.000 0.0118(1) d . . .
Cl1 Cl Uani 0.20621(4) 0.47621(5) 0.23469(3) 1.000 0.0211(2) d . . .
P1 P Uani 0.08175(5) 0.23798(6) 0.00326(3) 1.000 0.0241(3) d . . .
N1 N Uani 0.11430(15) 0.64385(16) 0.12232(10) 1.000 0.0177(7) d . . .
F1 F Uani -0.02173(15) 0.2559(2) 0.01046(13) 1.000 0.0774(10) d . . .
N2 N Uani 0.15122(14) 0.70724(15) 0.20710(10) 1.000 0.0157(7) d . . .
F2 F Uani 0.08925(19) 0.22068(19) 0.07410(9) 1.000 0.0719(10) d . . .
F3 F Uani 0.07304(17) 0.25364(19) -0.06805(9) 1.000 0.0705(10) d . . .
N3 N Uani 0.12531(14) 0.64250(15) 0.30006(10) 1.000 0.0148(7) d . . .
F4 F Uani 0.0642(2) 0.13475(16) -0.00598(14) 1.000 0.0804(11) d . . .
F5 F Uani 0.09631(19) 0.34075(15) 0.01195(13) 1.000 0.0736(10) d . . .
F6 F Uani 0.18533(13) 0.22040(18) -0.00402(10) 1.000 0.0603(9) d . . .
C1 C Uani 0.10817(17) 0.63460(19) 0.18347(12) 1.000 0.0143(8) d . . .
C2 C Uani 0.1600(2) 0.7219(2) 0.10807(13) 1.000 0.0234(9) d . . .
C3 C Uani 0.18365(18) 0.7618(2) 0.16058(13) 1.000 0.0214(9) d . . .
C4 C Uani 0.16255(17) 0.71193(18) 0.27050(12) 1.000 0.0146(8) d . . .
C5 C Uani 0.20822(18) 0.77963(19) 0.29964(13) 1.000 0.0192(8) d . . .
C6 C Uani 0.21566(19) 0.7754(2) 0.36265(13) 1.000 0.0235(9) d . . .
C7 C Uani 0.17779(19) 0.7049(2) 0.39387(13) 1.000 0.0232(9) d . . .
C8 C Uani 0.13377(19) 0.6400(2) 0.36167(12) 1.000 0.0202(9) d . . .
C9 C Uani 0.07923(19) 0.5798(2) 0.07728(12) 1.000 0.0219(9) d . . .
C10 C Uani 0.1445(2) 0.5587(2) 0.02596(13) 1.000 0.0252(9) d . . .
C11 C Uani 0.2310(2) 0.5160(2) 0.04630(14) 1.000 0.0308(10) d . . .
C12 C Uani 0.2835(2) 0.4813(3) -0.00835(16) 1.000 0.0395(11) d . . .
C13 C Uani -0.02037(18) 0.4379(2) 0.21009(13) 1.000 0.0194(9) d . . .
C14 C Uani -0.00072(17) 0.41688(19) 0.27393(13) 1.000 0.0191(8) d . . .
C15 C Uani -0.03507(17) 0.48472(19) 0.31122(12) 1.000 0.0153(8) d . . .
C16 C Uani -0.07581(16) 0.55177(18) 0.27169(12) 1.000 0.0147(8) d . . .
C17 C Uani -0.07089(17) 0.51937(19) 0.20958(12) 1.000 0.0171(8) d . . .
C18 C Uani 0.0008(2) 0.3764(2) 0.15755(15) 1.000 0.0312(10) d . . .
C19 C Uani 0.0476(2) 0.3356(2) 0.29521(16) 1.000 0.0295(10) d . . .
C20 C Uani -0.0371(2) 0.4860(2) 0.37977(13) 1.000 0.0270(10) d . . .
C21 C Uani -0.12540(19) 0.6317(2) 0.29377(14) 1.000 0.0222(9) d . . .
C22 C Uani -0.1171(2) 0.5609(2) 0.15627(13) 1.000 0.0288(10) d . . .
H2 H Uiso 0.17240 0.74320 0.06800 1.000 0.0280 c RU . .
H3 H Uiso 0.21580 0.81600 0.16510 1.000 0.0260 c RU . .
H5 H Uiso 0.23370 0.82750 0.27710 1.000 0.0230 c RU . .
H6 H Uiso 0.24660 0.82070 0.38440 1.000 0.0280 c RU . .
H7 H Uiso 0.18220 0.70130 0.43720 1.000 0.0280 c RU . .
H8 H Uiso 0.10820 0.59160 0.38350 1.000 0.0240 c RU . .
H9A H Uiso 0.02410 0.60440 0.05920 1.000 0.0260 c RU . .
H9B H Uiso 0.06360 0.52370 0.09870 1.000 0.0260 c RU . .
H10A H Uiso 0.11500 0.51820 -0.00360 1.000 0.0300 c RU . .
H10B H Uiso 0.15850 0.61470 0.00400 1.000 0.0300 c RU . .
H11A H Uiso 0.21810 0.46600 0.07460 1.000 0.0370 c RU . .
H11B H Uiso 0.26720 0.56050 0.06870 1.000 0.0370 c RU . .
H12A H Uiso 0.24770 0.43740 -0.03070 1.000 0.0590 c RU . .
H12B H Uiso 0.33840 0.45300 0.00610 1.000 0.0590 c RU . .
H12C H Uiso 0.29830 0.53110 -0.03560 1.000 0.0590 c RU . .
H18A H Uiso -0.02370 0.40100 0.11960 1.000 0.0470 c RU . .
H18B H Uiso -0.02540 0.31760 0.16530 1.000 0.0470 c RU . .
H18C H Uiso 0.06540 0.37050 0.15360 1.000 0.0470 c RU . .
H19A H Uiso 0.00780 0.28400 0.29330 1.000 0.0440 c RU . .
H19B H Uiso 0.06760 0.34440 0.33750 1.000 0.0440 c RU . .
H19C H Uiso 0.09920 0.32520 0.26880 1.000 0.0440 c RU . .
H20A H Uiso -0.03960 0.54790 0.39420 1.000 0.0410 c RU . .
H20B H Uiso 0.01660 0.45730 0.39580 1.000 0.0410 c RU . .
H20C H Uiso -0.08970 0.45380 0.39430 1.000 0.0410 c RU . .
H21A H Uiso -0.13810 0.67120 0.25910 1.000 0.0330 c RU . .
H21B H Uiso -0.08940 0.66360 0.32400 1.000 0.0330 c RU . .
H21C H Uiso -0.18130 0.61270 0.31270 1.000 0.0330 c RU . .
H22A H Uiso -0.09410 0.53520 0.11810 1.000 0.0430 c RU . .
H22B H Uiso -0.10640 0.62540 0.15640 1.000 0.0430 c RU . .
H22C H Uiso -0.18100 0.54950 0.15920 1.000 0.0430 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.4090(7) . . yes
Ir1 N3 2.122(2) . . yes
Ir1 C1 2.019(3) . . yes
Ir1 C13 2.165(3) . . yes
Ir1 C14 2.232(3) . . yes
Ir1 C15 2.250(3) . . yes
Ir1 C16 2.163(2) . . yes
Ir1 C17 2.180(3) . . yes
P1 F6 1.589(2) . . yes
P1 F2 1.571(2) . . yes
P1 F3 1.579(2) . . yes
P1 F1 1.589(2) . . yes
P1 F5 1.568(2) . . yes
P1 F4 1.583(3) . . yes
N1 C9 1.472(4) . . yes
N1 C2 1.392(4) . . yes
N1 C1 1.345(3) . . yes
N2 C4 1.396(3) . . yes
N2 C1 1.368(4) . . yes
N2 C3 1.392(4) . . yes
N3 C4 1.347(3) . . yes
N3 C8 1.351(3) . . yes
C2 C3 1.341(4) . . no
C4 C5 1.381(4) . . no
C5 C6 1.381(4) . . no
C6 C7 1.381(4) . . no
C7 C8 1.371(4) . . no
C9 C10 1.523(4) . . no
C10 C11 1.517(4) . . no
C11 C12 1.522(5) . . no
C13 C17 1.439(4) . . no
C13 C14 1.459(4) . . no
C13 C18 1.505(4) . . no
C14 C19 1.493(4) . . no
C14 C15 1.401(4) . . no
C15 C16 1.460(4) . . no
C15 C20 1.496(4) . . no
C16 C21 1.492(4) . . no
C16 C17 1.442(4) . . no
C17 C22 1.492(4) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9B 0.9900 . . no
C9 H9A 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C12 H12C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C18 H18A 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 N3 86.78(6) . . . yes
Cl1 Ir1 C1 85.20(8) . . . yes
Cl1 Ir1 C13 99.73(8) . . . yes
Cl1 Ir1 C14 92.36(7) . . . yes
Cl1 Ir1 C15 118.25(7) . . . yes
Cl1 Ir1 C16 155.49(7) . . . yes
Cl1 Ir1 C17 136.10(8) . . . yes
N3 Ir1 C1 76.33(10) . . . yes
N3 Ir1 C13 165.11(10) . . . yes
N3 Ir1 C14 128.33(10) . . . yes
N3 Ir1 C15 101.57(9) . . . yes
N3 Ir1 C16 104.01(9) . . . yes
N3 Ir1 C17 137.09(9) . . . yes
C1 Ir1 C13 117.33(11) . . . yes
C1 Ir1 C14 155.12(11) . . . yes
C1 Ir1 C15 156.47(10) . . . yes
C1 Ir1 C16 118.51(10) . . . yes
C1 Ir1 C17 101.47(10) . . . yes
C13 Ir1 C14 38.70(10) . . . yes
C13 Ir1 C15 63.55(10) . . . yes
C13 Ir1 C16 65.07(10) . . . yes
C13 Ir1 C17 38.67(11) . . . yes
C14 Ir1 C15 36.43(10) . . . yes
C14 Ir1 C16 63.61(10) . . . yes
C14 Ir1 C17 63.86(10) . . . yes
C15 Ir1 C16 38.56(10) . . . yes
C15 Ir1 C17 63.77(10) . . . yes
C16 Ir1 C17 38.78(10) . . . yes
F3 P1 F5 89.13(15) . . . yes
F3 P1 F6 90.44(13) . . . yes
F4 P1 F5 178.38(16) . . . yes
F4 P1 F6 89.37(15) . . . yes
F5 P1 F6 92.17(15) . . . yes
F1 P1 F6 179.80(16) . . . yes
F2 P1 F3 178.86(15) . . . yes
F2 P1 F4 88.62(16) . . . yes
F1 P1 F2 90.06(15) . . . yes
F1 P1 F3 89.48(14) . . . yes
F1 P1 F4 90.81(16) . . . yes
F1 P1 F5 87.65(16) . . . yes
F2 P1 F5 91.90(15) . . . yes
F2 P1 F6 90.03(14) . . . yes
F3 P1 F4 90.34(16) . . . yes
C2 N1 C9 125.2(2) . . . yes
C1 N1 C9 124.8(2) . . . yes
C1 N1 C2 110.0(2) . . . yes
C1 N2 C3 111.0(2) . . . yes
C1 N2 C4 118.1(2) . . . yes
C3 N2 C4 130.6(2) . . . yes
Ir1 N3 C8 126.11(19) . . . yes
Ir1 N3 C4 116.54(17) . . . yes
C4 N3 C8 117.3(2) . . . yes
Ir1 C1 N1 138.5(2) . . . yes
Ir1 C1 N2 116.31(18) . . . yes
N1 C1 N2 105.0(2) . . . yes
N1 C2 C3 108.4(2) . . . yes
N2 C3 C2 105.6(2) . . . yes
N2 C4 N3 112.6(2) . . . yes
N2 C4 C5 123.7(2) . . . yes
N3 C4 C5 123.7(2) . . . yes
C4 C5 C6 117.7(3) . . . no
C5 C6 C7 119.5(3) . . . no
C6 C7 C8 119.3(3) . . . no
N3 C8 C7 122.4(3) . . . yes
N1 C9 C10 113.3(2) . . . yes
C9 C10 C11 115.2(2) . . . no
C10 C11 C12 111.1(3) . . . no
C17 C13 C18 128.8(3) . . . no
Ir1 C13 C14 73.15(16) . . . yes
Ir1 C13 C17 71.22(16) . . . yes
Ir1 C13 C18 126.7(2) . . . yes
C14 C13 C17 107.3(2) . . . no
C14 C13 C18 123.5(3) . . . no
Ir1 C14 C19 125.66(19) . . . yes
Ir1 C14 C13 68.15(16) . . . yes
Ir1 C14 C15 72.48(16) . . . yes
C15 C14 C19 126.3(3) . . . no
C13 C14 C15 108.8(2) . . . no
C13 C14 C19 124.9(3) . . . no
Ir1 C15 C20 130.75(19) . . . yes
Ir1 C15 C14 71.09(15) . . . yes
Ir1 C15 C16 67.47(14) . . . yes
C14 C15 C16 108.2(2) . . . no
C14 C15 C20 126.7(3) . . . no
C16 C15 C20 125.0(2) . . . no
Ir1 C16 C15 73.97(14) . . . yes
Ir1 C16 C17 71.25(14) . . . yes
Ir1 C16 C21 127.41(19) . . . yes
C15 C16 C17 107.6(2) . . . no
C15 C16 C21 124.9(2) . . . no
C17 C16 C21 126.9(2) . . . no
Ir1 C17 C13 70.11(15) . . . yes
Ir1 C17 C16 69.97(14) . . . yes
Ir1 C17 C22 129.1(2) . . . yes
C13 C17 C16 107.8(2) . . . no
C13 C17 C22 127.4(2) . . . no
C16 C17 C22 124.7(2) . . . no
C3 C2 H2 126.00 . . . no
N1 C2 H2 126.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
C6 C5 H5 121.00 . . . no
C4 C5 H5 121.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C6 C7 H7 120.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 119.00 . . . no
N3 C8 H8 119.00 . . . no
H9A C9 H9B 108.00 . . . no
C10 C9 H9B 109.00 . . . no
N1 C9 H9A 109.00 . . . no
N1 C9 H9B 109.00 . . . no
C10 C9 H9A 109.00 . . . no
C9 C10 H10A 108.00 . . . no
C9 C10 H10B 109.00 . . . no
C11 C10 H10A 108.00 . . . no
C11 C10 H10B 108.00 . . . no
H10A C10 H10B 107.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C12 C11 H11A 109.00 . . . no
C12 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C11 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 110.00 . . . no
H12B C12 H12C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C13 C18 H18A 110.00 . . . no
C13 C18 H18B 110.00 . . . no
C13 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
C14 C19 H19C 109.00 . . . no
C14 C19 H19A 109.00 . . . no
C14 C19 H19B 109.00 . . . no
H19B C19 H19C 109.00 . . . no
H19A C19 H19B 110.00 . . . no
H19A C19 H19C 110.00 . . . no
C15 C20 H20C 109.00 . . . no
C15 C20 H20A 110.00 . . . no
C15 C20 H20B 110.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 110.00 . . . no
C16 C21 H21A 109.00 . . . no
C16 C21 H21B 109.00 . . . no
C16 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 109.00 . . . no
C17 C22 H22C 110.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no

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
Cl1 Ir1 N3 C4 85.96(18) . . . . no
Cl1 Ir1 N3 C8 -91.9(2) . . . . no
C1 Ir1 N3 C4 0.12(19) . . . . no
C1 Ir1 N3 C8 -177.8(2) . . . . no
C14 Ir1 N3 C4 176.42(17) . . . . no
C14 Ir1 N3 C8 -1.5(3) . . . . no
C15 Ir1 N3 C4 -155.85(19) . . . . no
C15 Ir1 N3 C8 26.3(2) . . . . no
C16 Ir1 N3 C4 -116.35(19) . . . . no
C16 Ir1 N3 C8 65.8(2) . . . . no
C17 Ir1 N3 C4 -92.1(2) . . . . no
C17 Ir1 N3 C8 90.0(3) . . . . no
Cl1 Ir1 C1 N1 86.1(3) . . . . no
Cl1 Ir1 C1 N2 -89.04(19) . . . . no
N3 Ir1 C1 N1 173.9(3) . . . . no
N3 Ir1 C1 N2 -1.19(18) . . . . no
C13 Ir1 C1 N1 -12.4(3) . . . . no
C13 Ir1 C1 N2 172.48(18) . . . . no
C14 Ir1 C1 N1 0.8(5) . . . . no
C14 Ir1 C1 N2 -174.28(19) . . . . no
C15 Ir1 C1 N1 -98.5(4) . . . . no
C15 Ir1 C1 N2 86.4(3) . . . . no
C16 Ir1 C1 N1 -87.4(3) . . . . no
C16 Ir1 C1 N2 97.5(2) . . . . no
C17 Ir1 C1 N1 -50.0(3) . . . . no
C17 Ir1 C1 N2 134.85(19) . . . . no
Cl1 Ir1 C13 C14 81.53(15) . . . . no
Cl1 Ir1 C13 C17 -162.88(14) . . . . no
Cl1 Ir1 C13 C18 -38.1(3) . . . . no
C1 Ir1 C13 C14 171.13(15) . . . . no
C1 Ir1 C13 C17 -73.28(18) . . . . no
C1 Ir1 C13 C18 51.5(3) . . . . no
C14 Ir1 C13 C17 115.6(2) . . . . no
C14 Ir1 C13 C18 -119.6(3) . . . . no
C15 Ir1 C13 C14 -35.28(15) . . . . no
C15 Ir1 C13 C17 80.31(16) . . . . no
C15 Ir1 C13 C18 -154.9(3) . . . . no
C16 Ir1 C13 C14 -78.24(16) . . . . no
C16 Ir1 C13 C17 37.35(15) . . . . no
C16 Ir1 C13 C18 162.2(3) . . . . no
C17 Ir1 C13 C14 -115.6(2) . . . . no
C17 Ir1 C13 C18 124.8(3) . . . . no
Cl1 Ir1 C14 C13 -102.66(15) . . . . no
Cl1 Ir1 C14 C15 137.91(15) . . . . no
Cl1 Ir1 C14 C19 15.4(3) . . . . no
N3 Ir1 C14 C13 169.59(14) . . . . no
N3 Ir1 C14 C15 50.15(19) . . . . no
N3 Ir1 C14 C19 -72.3(3) . . . . no
C1 Ir1 C14 C13 -19.0(3) . . . . no
C1 Ir1 C14 C15 -138.4(2) . . . . no
C1 Ir1 C14 C19 99.1(3) . . . . no
C13 Ir1 C14 C15 -119.4(2) . . . . no
C13 Ir1 C14 C19 118.1(3) . . . . no
C15 Ir1 C14 C13 119.4(2) . . . . no
C15 Ir1 C14 C19 -122.5(3) . . . . no
C16 Ir1 C14 C13 82.34(17) . . . . no
C16 Ir1 C14 C15 -37.10(15) . . . . no
C16 Ir1 C14 C19 -159.6(3) . . . . no
C17 Ir1 C14 C13 38.89(15) . . . . no
C17 Ir1 C14 C15 -80.55(16) . . . . no
C17 Ir1 C14 C19 157.0(3) . . . . no
Cl1 Ir1 C15 C14 -49.50(17) . . . . no
Cl1 Ir1 C15 C16 -169.41(13) . . . . no
Cl1 Ir1 C15 C20 73.1(3) . . . . no
N3 Ir1 C15 C14 -142.07(15) . . . . no
N3 Ir1 C15 C16 98.02(15) . . . . no
N3 Ir1 C15 C20 -19.5(3) . . . . no
C1 Ir1 C15 C14 135.6(3) . . . . no
C1 Ir1 C15 C16 15.7(3) . . . . no
C1 Ir1 C15 C20 -101.8(3) . . . . no
C13 Ir1 C15 C14 37.46(16) . . . . no
C13 Ir1 C15 C16 -82.46(17) . . . . no
C13 Ir1 C15 C20 160.0(3) . . . . no
C14 Ir1 C15 C16 -119.9(2) . . . . no
C14 Ir1 C15 C20 122.6(3) . . . . no
C16 Ir1 C15 C14 119.9(2) . . . . no
C16 Ir1 C15 C20 -117.5(3) . . . . no
C17 Ir1 C15 C14 80.83(17) . . . . no
C17 Ir1 C15 C16 -39.09(15) . . . . no
C17 Ir1 C15 C20 -156.6(3) . . . . no
Cl1 Ir1 C16 C15 23.0(3) . . . . no
Cl1 Ir1 C16 C17 -92.5(2) . . . . no
Cl1 Ir1 C16 C21 144.98(19) . . . . no
N3 Ir1 C16 C15 -91.08(16) . . . . no
N3 Ir1 C16 C17 153.50(15) . . . . no
N3 Ir1 C16 C21 30.9(3) . . . . no
C1 Ir1 C16 C15 -172.94(15) . . . . no
C1 Ir1 C16 C17 71.64(18) . . . . no
C1 Ir1 C16 C21 -50.9(3) . . . . no
C13 Ir1 C16 C15 78.18(17) . . . . no
C13 Ir1 C16 C17 -37.25(16) . . . . no
C13 Ir1 C16 C21 -159.8(3) . . . . no
C14 Ir1 C16 C15 35.07(15) . . . . no
C14 Ir1 C16 C17 -80.36(17) . . . . no
C14 Ir1 C16 C21 157.1(3) . . . . no
C15 Ir1 C16 C17 -115.4(2) . . . . no
C15 Ir1 C16 C21 122.0(3) . . . . no
C17 Ir1 C16 C15 115.4(2) . . . . no
C17 Ir1 C16 C21 -122.6(3) . . . . no
Cl1 Ir1 C17 C13 24.7(2) . . . . no
Cl1 Ir1 C17 C16 143.29(13) . . . . no
Cl1 Ir1 C17 C22 -97.8(3) . . . . no
N3 Ir1 C17 C13 -158.05(16) . . . . no
N3 Ir1 C17 C16 -39.5(2) . . . . no
N3 Ir1 C17 C22 79.4(3) . . . . no
C1 Ir1 C17 C13 119.76(17) . . . . no
C1 Ir1 C17 C16 -121.68(16) . . . . no
C1 Ir1 C17 C22 -2.8(3) . . . . no
C13 Ir1 C17 C16 118.6(2) . . . . no
C13 Ir1 C17 C22 -122.5(3) . . . . no
C14 Ir1 C17 C13 -38.92(16) . . . . no
C14 Ir1 C17 C16 79.64(17) . . . . no
C14 Ir1 C17 C22 -161.4(3) . . . . no
C15 Ir1 C17 C13 -79.68(17) . . . . no
C15 Ir1 C17 C16 38.87(15) . . . . no
C15 Ir1 C17 C22 157.8(3) . . . . no
C16 Ir1 C17 C13 -118.6(2) . . . . no
C16 Ir1 C17 C22 118.9(3) . . . . no
C2 N1 C1 Ir1 -176.0(2) . . . . no
C2 N1 C1 N2 -0.5(3) . . . . no
C9 N1 C1 Ir1 2.9(4) . . . . no
C9 N1 C1 N2 178.4(2) . . . . no
C1 N1 C2 C3 0.6(3) . . . . no
C9 N1 C2 C3 -178.3(3) . . . . no
C1 N1 C9 C10 -134.3(3) . . . . no
C2 N1 C9 C10 44.4(4) . . . . no
C3 N2 C1 Ir1 176.96(18) . . . . no
C3 N2 C1 N1 0.3(3) . . . . no
C4 N2 C1 Ir1 2.2(3) . . . . no
C4 N2 C1 N1 -174.5(2) . . . . no
C1 N2 C3 C2 0.0(3) . . . . no
C4 N2 C3 C2 174.0(3) . . . . no
C1 N2 C4 N3 -2.0(3) . . . . no
C1 N2 C4 C5 177.0(3) . . . . no
C3 N2 C4 N3 -175.6(3) . . . . no
C3 N2 C4 C5 3.4(4) . . . . no
Ir1 N3 C4 N2 0.9(3) . . . . no
Ir1 N3 C4 C5 -178.1(2) . . . . no
C8 N3 C4 N2 179.0(2) . . . . no
C8 N3 C4 C5 0.0(4) . . . . no
Ir1 N3 C8 C7 178.2(2) . . . . no
C4 N3 C8 C7 0.3(4) . . . . no
N1 C2 C3 N2 -0.4(3) . . . . no
N2 C4 C5 C6 -179.0(3) . . . . no
N3 C4 C5 C6 -0.1(4) . . . . no
C4 C5 C6 C7 -0.1(4) . . . . no
C5 C6 C7 C8 0.3(4) . . . . no
C6 C7 C8 N3 -0.5(4) . . . . no
N1 C9 C10 C11 61.5(3) . . . . no
C9 C10 C11 C12 169.0(3) . . . . no
Ir1 C13 C14 C15 61.35(19) . . . . no
Ir1 C13 C14 C19 -119.1(3) . . . . no
C17 C13 C14 Ir1 -63.45(19) . . . . no
C17 C13 C14 C15 -2.1(3) . . . . no
C17 C13 C14 C19 177.5(3) . . . . no
C18 C13 C14 Ir1 123.3(3) . . . . no
C18 C13 C14 C15 -175.4(3) . . . . no
C18 C13 C14 C19 4.2(4) . . . . no
Ir1 C13 C17 C16 -60.08(18) . . . . no
Ir1 C13 C17 C22 124.5(3) . . . . no
C14 C13 C17 Ir1 64.72(18) . . . . no
C14 C13 C17 C16 4.6(3) . . . . no
C14 C13 C17 C22 -170.7(3) . . . . no
C18 C13 C17 Ir1 -122.4(3) . . . . no
C18 C13 C17 C16 177.5(3) . . . . no
C18 C13 C17 C22 2.1(5) . . . . no
Ir1 C14 C15 C16 57.41(18) . . . . no
Ir1 C14 C15 C20 -127.2(3) . . . . no
C13 C14 C15 Ir1 -58.66(19) . . . . no
C13 C14 C15 C16 -1.3(3) . . . . no
C13 C14 C15 C20 174.1(3) . . . . no
C19 C14 C15 Ir1 121.8(3) . . . . no
C19 C14 C15 C16 179.2(3) . . . . no
C19 C14 C15 C20 -5.5(4) . . . . no
Ir1 C15 C16 C17 63.78(17) . . . . no
Ir1 C15 C16 C21 -124.8(3) . . . . no
C14 C15 C16 Ir1 -59.65(19) . . . . no
C14 C15 C16 C17 4.1(3) . . . . no
C14 C15 C16 C21 175.6(2) . . . . no
C20 C15 C16 Ir1 124.9(3) . . . . no
C20 C15 C16 C17 -171.3(3) . . . . no
C20 C15 C16 C21 0.1(4) . . . . no
Ir1 C16 C17 C13 60.17(18) . . . . no
Ir1 C16 C17 C22 -124.3(3) . . . . no
C15 C16 C17 Ir1 -65.58(17) . . . . no
C15 C16 C17 C13 -5.4(3) . . . . no
C15 C16 C17 C22 170.1(3) . . . . no
C21 C16 C17 Ir1 123.2(3) . . . . no
C21 C16 C17 C13 -176.6(3) . . . . no
C21 C16 C17 C22 -1.1(4) . . . . no



#===END
####################################################################### 
# 
# 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_bayes10_0m
_database_code_depnum_ccdc_archive 'CCDC 1404193'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H27 Cl N3 O3 Rh S, H4 O2.10'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C21 H31 Cl N3 O5.10 Rh S'
_chemical_formula_iupac          ?
_chemical_formula_weight         577.55
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   11.3895(3)
_cell_length_b                   12.1721(3)
_cell_length_c                   17.5563(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.134(1)
_cell_angle_gamma                90
_cell_volume                     2430.26(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9350
_cell_measurement_theta_min      2.6703
_cell_measurement_theta_max      36.2735
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.227
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1187.3
_exptl_absorpt_coefficient_mu    0.936
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.4758
_exptl_absorpt_correction_T_max  0.7471

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             M. Kaposi
scanspeed                           3 s per frame
dx                                  35 mm
1663 frames measured in 7 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;

_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            51535
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9255
# number of observed reflections (> n sig(I))
_reflns_number_gt                8308
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.0261P)²+1.0276P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         9255
_refine_ls_number_parameters     311
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.090

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh Uani 0.76161(2) 0.94158(2) 0.84164(2) 1.000 0.0095(1) d . . .
Cl1 Cl Uani 0.81704(3) 0.76727(2) 0.78997(2) 1.000 0.0162(1) d . . .
S1 S Uani 1.16877(2) 0.87964(2) 0.58151(2) 1.000 0.0130(1) d . . .
O1 O Uani 1.17705(9) 0.79576(9) 0.64085(6) 1.000 0.0235(3) d . . .
O2 O Uani 1.11340(9) 0.84100(9) 0.50979(6) 1.000 0.0226(3) d . . .
O3 O Uani 1.28264(8) 0.93316(8) 0.57171(6) 1.000 0.0173(2) d . . .
N1 N Uani 0.76035(9) 1.01467(8) 0.66863(6) 1.000 0.0126(2) d . . .
N2 N Uani 0.59630(8) 0.96490(8) 0.71189(6) 1.000 0.0113(2) d . . .
N3 N Uani 0.58485(8) 0.88894(8) 0.83015(6) 1.000 0.0112(2) d . . .
C1 C Uani 0.71199(9) 0.98399(9) 0.73300(7) 1.000 0.0108(3) d . . .
C2 C Uani 0.67668(11) 1.01651(10) 0.60742(7) 1.000 0.0151(3) d . . .
C3 C Uani 0.57325(11) 0.98465(10) 0.63425(7) 1.000 0.0144(3) d . . .
C4 C Uani 0.52570(10) 0.91340(9) 0.76382(7) 1.000 0.0111(3) d . . .
O4 O Uani 1.07664(11) 0.67386(11) 0.75775(8) 1.000 0.0355(4) d D . .
C5 C Uani 0.40931(10) 0.88441(10) 0.74668(7) 1.000 0.0154(3) d . . .
C6 C Uani 0.35237(11) 0.82505(11) 0.80100(8) 1.000 0.0177(3) d . . .
C7 C Uani 0.41297(11) 0.79599(10) 0.86915(8) 1.000 0.0166(3) d . . .
C8 C Uani 0.52884(11) 0.82903(10) 0.88169(7) 1.000 0.0142(3) d . . .
C9 C Uani 0.88419(11) 1.04146(10) 0.66119(8) 1.000 0.0153(3) d . . .
C10 C Uani 0.95138(11) 0.94782(10) 0.62619(8) 1.000 0.0158(3) d . . .
C11 C Uani 1.07705(11) 0.98563(10) 0.61483(8) 1.000 0.0166(3) d . . .
C12 C Uani 0.87563(11) 1.07931(9) 0.87912(7) 1.000 0.0145(3) d . . .
C13 C Uani 0.76894(11) 1.07896(10) 0.91932(7) 1.000 0.0149(3) d . . .
C14 C Uani 0.76910(11) 0.97988(10) 0.96582(7) 1.000 0.0147(3) d . . .
C15 C Uani 0.86845(11) 0.91646(10) 0.94953(7) 1.000 0.0138(3) d . . .
C16 C Uani 0.93428(10) 0.97726(10) 0.89377(7) 1.000 0.0140(3) d . . .
C17 C Uani 0.91986(12) 1.17605(10) 0.83671(8) 1.000 0.0198(3) d . . .
C18 C Uani 0.68586(13) 1.17389(11) 0.92333(8) 1.000 0.0229(4) d . . .
C19 C Uani 0.67984(12) 0.95356(11) 1.02255(8) 1.000 0.0205(3) d . . .
C20 C Uani 0.90364(13) 0.80735(11) 0.98246(8) 1.000 0.0212(3) d . . .
C21 C Uani 1.04910(11) 0.94106(11) 0.86442(9) 1.000 0.0212(3) d . . .
O5 O Uani 1.17492(11) 0.66649(10) 0.91360(9) 1.000 0.0351(4) d D . .
O6 O Uiso 1.2160(10) 1.1044(9) 0.7899(7) 0.102(5) 0.030(3) d . . .
H2 H Uiso 0.69010 1.03650 0.55630 1.000 0.0180 c RU . .
H3 H Uiso 0.50000 0.97720 0.60610 1.000 0.0170 c RU . .
H5 H Uiso 0.37020 0.90450 0.69950 1.000 0.0190 c RU . .
H6 H Uiso 0.27240 0.80430 0.79180 1.000 0.0210 c RU . .
H7 H Uiso 0.37540 0.75410 0.90650 1.000 0.0200 c RU . .
H8 H Uiso 0.57020 0.80890 0.92800 1.000 0.0170 c RU . .
H9A H Uiso 0.92080 1.05870 0.71220 1.000 0.0180 c RU . .
H9B H Uiso 0.89000 1.10770 0.62890 1.000 0.0180 c RU . .
H10A H Uiso 0.91250 0.92660 0.57650 1.000 0.0190 c RU . .
H10B H Uiso 0.95220 0.88310 0.66030 1.000 0.0190 c RU . .
H11A H Uiso 1.11180 1.01390 0.66390 1.000 0.0200 c RU . .
H11B H Uiso 1.07490 1.04700 0.57770 1.000 0.0200 c RU . .
H17A H Uiso 0.99320 1.15630 0.81340 1.000 0.0300 c RU . .
H17B H Uiso 0.93440 1.23730 0.87220 1.000 0.0300 c RU . .
H17C H Uiso 0.86090 1.19790 0.79680 1.000 0.0300 c RU . .
H18A H Uiso 0.68290 1.21380 0.87480 1.000 0.0340 c RU . .
H18B H Uiso 0.71310 1.22330 0.96470 1.000 0.0340 c RU . .
H18C H Uiso 0.60720 1.14660 0.93320 1.000 0.0340 c RU . .
H19A H Uiso 0.60120 0.97230 1.00100 1.000 0.0310 c RU . .
H19B H Uiso 0.69680 0.99620 1.06920 1.000 0.0310 c RU . .
H19C H Uiso 0.68310 0.87500 1.03460 1.000 0.0310 c RU . .
H20A H Uiso 0.89640 0.75110 0.94250 1.000 0.0320 c RU . .
H20B H Uiso 0.85230 0.78860 1.02350 1.000 0.0320 c RU . .
H20C H Uiso 0.98540 0.81080 1.00290 1.000 0.0320 c RU . .
H21A H Uiso 1.04040 0.86740 0.84240 1.000 0.0320 c RU . .
H21B H Uiso 1.10920 0.93960 0.90650 1.000 0.0320 c RU . .
H21C H Uiso 1.07280 0.99250 0.82520 1.000 0.0320 c RU . .
H4A H Uiso 1.0104(12) 0.698(2) 0.7658(14) 1.000 0.0530 d DU . .
H4B H Uiso 1.098(2) 0.7069(19) 0.7197(10) 1.000 0.0530 d DU . .
H5A H Uiso 1.184(2) 0.5994(9) 0.9234(14) 1.000 0.0530 d DU . .
H5B H Uiso 1.146(2) 0.664(2) 0.8685(7) 1.000 0.0530 d DU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.4054(4) . . yes
Rh1 N3 2.1118(10) . . yes
Rh1 C1 2.0263(13) . . yes
Rh1 C12 2.1992(12) . . yes
Rh1 C13 2.1565(13) . . yes
Rh1 C14 2.2265(13) . . yes
Rh1 C15 2.2159(13) . . yes
Rh1 C16 2.1673(12) . . yes
S1 O1 1.4581(11) . . yes
S1 O2 1.4552(11) . . yes
S1 O3 1.4698(10) . . yes
S1 C11 1.7790(13) . . yes
N1 C1 1.3372(16) . . yes
N1 C2 1.3970(16) . . yes
N1 C9 1.4605(16) . . yes
N2 C1 1.3690(14) . . yes
N2 C3 1.3948(16) . . yes
N2 C4 1.3967(15) . . yes
N3 C4 1.3464(16) . . yes
N3 C8 1.3493(16) . . yes
C2 C3 1.3493(18) . . no
C4 C5 1.3888(16) . . no
C5 C6 1.3855(18) . . no
C6 C7 1.3938(19) . . no
C7 C8 1.3857(18) . . no
C9 C10 1.5211(18) . . no
C10 C11 1.5269(18) . . no
C12 C13 1.4382(18) . . no
C12 C16 1.4271(17) . . no
C12 C17 1.4952(17) . . no
C13 C14 1.4563(17) . . no
C13 C18 1.4976(19) . . no
C14 C15 1.4119(18) . . no
C14 C19 1.4963(19) . . no
C15 C16 1.4658(17) . . no
C15 C20 1.4945(18) . . no
C16 C21 1.4978(17) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
O4 H4A 0.829(16) . . no
O4 H4B 0.83(2) . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9B 0.9900 . . no
C9 H9A 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11B 0.9900 . . no
C11 H11A 0.9900 . . no
C17 H17C 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C20 H20A 0.9800 . . no
C21 H21C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
O5 H5A 0.840(12) . . no
O5 H5B 0.841(14) . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Rh1 N3 87.99(3) . . . yes
Cl1 Rh1 C1 86.28(3) . . . yes
Cl1 Rh1 C12 128.49(3) . . . yes
Cl1 Rh1 C13 157.01(4) . . . yes
Cl1 Rh1 C14 123.86(3) . . . yes
Cl1 Rh1 C15 93.30(3) . . . yes
Cl1 Rh1 C16 94.89(3) . . . yes
N3 Rh1 C1 76.82(4) . . . yes
N3 Rh1 C12 143.52(4) . . . yes
N3 Rh1 C13 107.42(4) . . . yes
N3 Rh1 C14 98.18(4) . . . yes
N3 Rh1 C15 121.06(5) . . . yes
N3 Rh1 C16 159.96(5) . . . yes
C1 Rh1 C12 102.54(5) . . . yes
C1 Rh1 C13 113.38(5) . . . yes
C1 Rh1 C14 149.56(5) . . . yes
C1 Rh1 C15 162.11(5) . . . yes
C1 Rh1 C16 123.12(5) . . . yes
C12 Rh1 C13 38.55(5) . . . yes
C12 Rh1 C14 63.71(5) . . . yes
C12 Rh1 C15 64.01(5) . . . yes
C12 Rh1 C16 38.14(4) . . . yes
C13 Rh1 C14 38.77(5) . . . yes
C13 Rh1 C15 64.28(5) . . . yes
C13 Rh1 C16 64.83(5) . . . yes
C14 Rh1 C15 37.06(5) . . . yes
C14 Rh1 C16 63.85(5) . . . yes
C15 Rh1 C16 39.05(5) . . . yes
O1 S1 O2 113.58(6) . . . yes
O1 S1 O3 111.78(6) . . . yes
O1 S1 C11 106.80(6) . . . yes
O2 S1 O3 112.67(6) . . . yes
O2 S1 C11 106.53(6) . . . yes
O3 S1 C11 104.76(6) . . . yes
C1 N1 C2 111.07(10) . . . yes
C1 N1 C9 125.62(10) . . . yes
C2 N1 C9 123.31(11) . . . yes
C1 N2 C3 111.24(10) . . . yes
C1 N2 C4 118.65(10) . . . yes
C3 N2 C4 129.12(10) . . . yes
Rh1 N3 C4 116.41(8) . . . yes
Rh1 N3 C8 125.67(8) . . . yes
C4 N3 C8 117.84(10) . . . yes
Rh1 C1 N1 139.47(8) . . . yes
Rh1 C1 N2 115.24(8) . . . yes
N1 C1 N2 104.68(10) . . . yes
N1 C2 C3 107.38(11) . . . yes
N2 C3 C2 105.63(11) . . . yes
N2 C4 N3 112.65(10) . . . yes
N2 C4 C5 123.32(11) . . . yes
N3 C4 C5 123.90(11) . . . yes
C4 C5 C6 117.42(11) . . . no
C5 C6 C7 119.65(11) . . . no
C6 C7 C8 119.04(12) . . . no
N3 C8 C7 122.10(11) . . . yes
N1 C9 C10 112.24(10) . . . yes
C9 C10 C11 108.83(10) . . . no
S1 C11 C10 113.32(9) . . . yes
Rh1 C12 C13 69.12(7) . . . yes
Rh1 C12 C16 69.72(6) . . . yes
Rh1 C12 C17 131.37(9) . . . yes
C13 C12 C16 107.98(10) . . . no
C13 C12 C17 124.29(11) . . . no
C16 C12 C17 127.45(11) . . . no
Rh1 C13 C12 72.33(7) . . . yes
Rh1 C13 C14 73.21(7) . . . yes
Rh1 C13 C18 128.70(9) . . . yes
C12 C13 C14 107.60(10) . . . no
C12 C13 C18 125.01(11) . . . no
C14 C13 C18 126.45(11) . . . no
Rh1 C14 C13 68.02(7) . . . yes
Rh1 C14 C15 71.06(7) . . . yes
Rh1 C14 C19 128.02(9) . . . yes
C13 C14 C15 108.40(11) . . . no
C13 C14 C19 124.78(11) . . . no
C15 C14 C19 126.80(11) . . . no
Rh1 C15 C14 71.88(7) . . . yes
Rh1 C15 C16 68.68(7) . . . yes
Rh1 C15 C20 125.20(9) . . . yes
C14 C15 C16 107.71(10) . . . no
C14 C15 C20 127.48(12) . . . no
C16 C15 C20 124.81(11) . . . no
Rh1 C16 C12 72.14(7) . . . yes
Rh1 C16 C15 72.26(7) . . . yes
Rh1 C16 C21 125.80(9) . . . yes
C12 C16 C15 107.96(10) . . . no
C12 C16 C21 127.08(11) . . . no
C15 C16 C21 124.70(11) . . . no
N1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
H4A O4 H4B 106(2) . . . no
C6 C5 H5 121.00 . . . no
C4 C5 H5 121.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C8 C7 H7 120.00 . . . no
C6 C7 H7 121.00 . . . no
N3 C8 H8 119.00 . . . no
C7 C8 H8 119.00 . . . no
N1 C9 H9B 109.00 . . . no
C10 C9 H9A 109.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
N1 C9 H9A 109.00 . . . no
C9 C10 H10A 110.00 . . . no
C9 C10 H10B 110.00 . . . no
C11 C10 H10B 110.00 . . . no
H10A C10 H10B 108.00 . . . no
C11 C10 H10A 110.00 . . . no
S1 C11 H11A 109.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
S1 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
C12 C17 H17B 109.00 . . . no
C12 C17 H17C 109.00 . . . no
H17A C17 H17B 110.00 . . . no
H17A C17 H17C 110.00 . . . no
H17B C17 H17C 109.00 . . . no
C12 C17 H17A 109.00 . . . no
C13 C18 H18A 109.00 . . . no
C13 C18 H18B 109.00 . . . no
H18A C18 H18B 110.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C13 C18 H18C 109.00 . . . no
C14 C19 H19B 109.00 . . . no
C14 C19 H19C 109.00 . . . no
C14 C19 H19A 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
C15 C20 H20A 109.00 . . . no
C15 C20 H20B 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
C15 C20 H20C 109.00 . . . no
H20B C20 H20C 110.00 . . . no
C16 C21 H21B 109.00 . . . no
C16 C21 H21C 109.00 . . . no
C16 C21 H21A 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H5A O5 H5B 101(2) . . . no

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
Cl1 Rh1 N3 C4 -90.88(8) . . . . no
Cl1 Rh1 N3 C8 85.77(10) . . . . no
C1 Rh1 N3 C4 -4.23(8) . . . . no
C1 Rh1 N3 C8 172.43(10) . . . . no
C12 Rh1 N3 C4 89.13(11) . . . . no
C12 Rh1 N3 C8 -94.22(12) . . . . no
C13 Rh1 N3 C4 106.49(9) . . . . no
C13 Rh1 N3 C8 -76.86(10) . . . . no
C14 Rh1 N3 C4 145.19(8) . . . . no
C14 Rh1 N3 C8 -38.16(10) . . . . no
C15 Rh1 N3 C4 176.49(8) . . . . no
C15 Rh1 N3 C8 -6.86(11) . . . . no
C16 Rh1 N3 C4 170.36(11) . . . . no
C16 Rh1 N3 C8 -12.99(19) . . . . no
Cl1 Rh1 C1 N1 -76.46(13) . . . . no
Cl1 Rh1 C1 N2 92.82(8) . . . . no
N3 Rh1 C1 N1 -165.26(14) . . . . no
N3 Rh1 C1 N2 4.02(8) . . . . no
C12 Rh1 C1 N1 52.19(14) . . . . no
C12 Rh1 C1 N2 -138.54(8) . . . . no
C13 Rh1 C1 N1 91.23(13) . . . . no
C13 Rh1 C1 N2 -99.50(9) . . . . no
C14 Rh1 C1 N1 111.05(14) . . . . no
C14 Rh1 C1 N2 -79.67(12) . . . . no
C16 Rh1 C1 N1 16.96(15) . . . . no
C16 Rh1 C1 N2 -173.77(8) . . . . no
Cl1 Rh1 C12 C13 -152.80(6) . . . . no
Cl1 Rh1 C12 C16 -33.25(8) . . . . no
Cl1 Rh1 C12 C17 89.32(12) . . . . no
N3 Rh1 C12 C13 27.19(11) . . . . no
N3 Rh1 C12 C16 146.74(8) . . . . no
N3 Rh1 C12 C17 -90.69(13) . . . . no
C1 Rh1 C12 C13 111.92(7) . . . . no
C1 Rh1 C12 C16 -128.53(7) . . . . no
C1 Rh1 C12 C17 -5.96(12) . . . . no
C13 Rh1 C12 C16 119.55(10) . . . . no
C13 Rh1 C12 C17 -117.88(14) . . . . no
C14 Rh1 C12 C13 -39.15(7) . . . . no
C14 Rh1 C12 C16 80.40(8) . . . . no
C14 Rh1 C12 C17 -157.03(13) . . . . no
C15 Rh1 C12 C13 -80.62(8) . . . . no
C15 Rh1 C12 C16 38.93(7) . . . . no
C15 Rh1 C12 C17 161.50(13) . . . . no
C16 Rh1 C12 C13 -119.55(10) . . . . no
C16 Rh1 C12 C17 122.57(15) . . . . no
Cl1 Rh1 C13 C12 66.35(12) . . . . no
Cl1 Rh1 C13 C14 -48.96(13) . . . . no
Cl1 Rh1 C13 C18 -172.56(8) . . . . no
N3 Rh1 C13 C12 -163.46(7) . . . . no
N3 Rh1 C13 C14 81.23(7) . . . . no
N3 Rh1 C13 C18 -42.37(12) . . . . no
C1 Rh1 C13 C12 -80.62(8) . . . . no
C1 Rh1 C13 C14 164.07(7) . . . . no
C1 Rh1 C13 C18 40.47(13) . . . . no
C12 Rh1 C13 C14 -115.31(10) . . . . no
C12 Rh1 C13 C18 121.09(14) . . . . no
C14 Rh1 C13 C12 115.31(10) . . . . no
C14 Rh1 C13 C18 -123.60(14) . . . . no
C15 Rh1 C13 C12 79.86(7) . . . . no
C15 Rh1 C13 C14 -35.45(7) . . . . no
C15 Rh1 C13 C18 -159.05(13) . . . . no
C16 Rh1 C13 C12 36.42(7) . . . . no
C16 Rh1 C13 C14 -78.89(8) . . . . no
C16 Rh1 C13 C18 157.51(13) . . . . no
Cl1 Rh1 C14 C13 159.22(6) . . . . no
Cl1 Rh1 C14 C15 39.33(8) . . . . no
Cl1 Rh1 C14 C19 -83.06(11) . . . . no
N3 Rh1 C14 C13 -107.70(7) . . . . no
N3 Rh1 C14 C15 132.40(7) . . . . no
N3 Rh1 C14 C19 10.02(11) . . . . no
C1 Rh1 C14 C13 -29.81(12) . . . . no
C1 Rh1 C14 C15 -149.71(9) . . . . no
C1 Rh1 C14 C19 87.91(14) . . . . no
C12 Rh1 C14 C13 38.93(7) . . . . no
C12 Rh1 C14 C15 -80.97(8) . . . . no
C12 Rh1 C14 C19 156.65(12) . . . . no
C13 Rh1 C14 C15 -119.90(10) . . . . no
C13 Rh1 C14 C19 117.72(14) . . . . no
C15 Rh1 C14 C13 119.90(10) . . . . no
C15 Rh1 C14 C19 -122.38(14) . . . . no
C16 Rh1 C14 C13 81.65(8) . . . . no
C16 Rh1 C14 C15 -38.25(7) . . . . no
C16 Rh1 C14 C19 -160.63(12) . . . . no
Cl1 Rh1 C15 C14 -148.19(7) . . . . no
Cl1 Rh1 C15 C16 93.70(6) . . . . no
Cl1 Rh1 C15 C20 -24.64(11) . . . . no
N3 Rh1 C15 C14 -58.56(8) . . . . no
N3 Rh1 C15 C16 -176.67(6) . . . . no
N3 Rh1 C15 C20 64.99(12) . . . . no
C12 Rh1 C15 C14 80.09(8) . . . . no
C12 Rh1 C15 C16 -38.02(7) . . . . no
C12 Rh1 C15 C20 -156.36(12) . . . . no
C13 Rh1 C15 C14 37.06(7) . . . . no
C13 Rh1 C15 C16 -81.06(7) . . . . no
C13 Rh1 C15 C20 160.60(12) . . . . no
C14 Rh1 C15 C16 -118.11(10) . . . . no
C14 Rh1 C15 C20 123.55(14) . . . . no
C16 Rh1 C15 C14 118.11(10) . . . . no
C16 Rh1 C15 C20 -118.34(14) . . . . no
Cl1 Rh1 C16 C12 154.49(7) . . . . no
Cl1 Rh1 C16 C15 -89.21(6) . . . . no
Cl1 Rh1 C16 C21 31.21(11) . . . . no
N3 Rh1 C16 C12 -107.96(13) . . . . no
N3 Rh1 C16 C15 8.35(16) . . . . no
N3 Rh1 C16 C21 128.77(13) . . . . no
C1 Rh1 C16 C12 65.74(8) . . . . no
C1 Rh1 C16 C15 -177.95(7) . . . . no
C1 Rh1 C16 C21 -57.53(12) . . . . no
C12 Rh1 C16 C15 116.31(10) . . . . no
C12 Rh1 C16 C21 -123.27(14) . . . . no
C13 Rh1 C16 C12 -36.79(7) . . . . no
C13 Rh1 C16 C15 79.51(7) . . . . no
C13 Rh1 C16 C21 -160.07(12) . . . . no
C14 Rh1 C16 C12 -79.99(7) . . . . no
C14 Rh1 C16 C15 36.31(7) . . . . no
C14 Rh1 C16 C21 156.73(12) . . . . no
C15 Rh1 C16 C12 -116.31(10) . . . . no
C15 Rh1 C16 C21 120.42(14) . . . . no
O1 S1 C11 C10 -63.35(11) . . . . no
O2 S1 C11 C10 58.35(11) . . . . no
O3 S1 C11 C10 177.95(10) . . . . no
C2 N1 C1 Rh1 170.69(10) . . . . no
C2 N1 C1 N2 0.71(13) . . . . no
C9 N1 C1 Rh1 -8.4(2) . . . . no
C9 N1 C1 N2 -178.34(10) . . . . no
C1 N1 C2 C3 -0.79(14) . . . . no
C9 N1 C2 C3 178.29(11) . . . . no
C1 N1 C9 C10 101.60(14) . . . . no
C2 N1 C9 C10 -77.34(14) . . . . no
C3 N2 C1 Rh1 -173.22(8) . . . . no
C3 N2 C1 N1 -0.40(13) . . . . no
C4 N2 C1 Rh1 -3.61(13) . . . . no
C4 N2 C1 N1 169.21(10) . . . . no
C1 N2 C3 C2 -0.07(12) . . . . no
C4 N2 C3 C2 -168.30(11) . . . . no
C1 N2 C4 N3 -0.03(15) . . . . no
C1 N2 C4 C5 -176.10(11) . . . . no
C3 N2 C4 N3 167.45(11) . . . . no
C3 N2 C4 C5 -8.62(19) . . . . no
Rh1 N3 C4 N2 3.56(12) . . . . no
Rh1 N3 C4 C5 179.59(9) . . . . no
C8 N3 C4 N2 -173.37(10) . . . . no
C8 N3 C4 C5 2.67(17) . . . . no
Rh1 N3 C8 C7 -178.77(9) . . . . no
C4 N3 C8 C7 -2.16(17) . . . . no
N1 C2 C3 N2 0.49(13) . . . . no
N2 C4 C5 C6 174.39(11) . . . . no
N3 C4 C5 C6 -1.24(18) . . . . no
C4 C5 C6 C7 -0.73(18) . . . . no
C5 C6 C7 C8 1.16(19) . . . . no
C6 C7 C8 N3 0.31(19) . . . . no
N1 C9 C10 C11 175.70(11) . . . . no
C9 C10 C11 S1 175.05(9) . . . . no
Rh1 C12 C13 C14 65.23(8) . . . . no
Rh1 C12 C13 C18 -125.32(13) . . . . no
C16 C12 C13 Rh1 -59.08(8) . . . . no
C16 C12 C13 C14 6.15(14) . . . . no
C16 C12 C13 C18 175.60(12) . . . . no
C17 C12 C13 Rh1 126.58(12) . . . . no
C17 C12 C13 C14 -168.19(12) . . . . no
C17 C12 C13 C18 1.3(2) . . . . no
Rh1 C12 C16 C15 -63.84(8) . . . . no
Rh1 C12 C16 C21 121.79(13) . . . . no
C13 C12 C16 Rh1 58.71(8) . . . . no
C13 C12 C16 C15 -5.13(14) . . . . no
C13 C12 C16 C21 -179.50(12) . . . . no
C17 C12 C16 Rh1 -127.18(13) . . . . no
C17 C12 C16 C15 168.98(12) . . . . no
C17 C12 C16 C21 -5.4(2) . . . . no
Rh1 C13 C14 C15 59.79(9) . . . . no
Rh1 C13 C14 C19 -121.89(12) . . . . no
C12 C13 C14 Rh1 -64.64(8) . . . . no
C12 C13 C14 C15 -4.86(14) . . . . no
C12 C13 C14 C19 173.47(12) . . . . no
C18 C13 C14 Rh1 126.10(13) . . . . no
C18 C13 C14 C15 -174.12(12) . . . . no
C18 C13 C14 C19 4.2(2) . . . . no
Rh1 C14 C15 C16 59.60(8) . . . . no
Rh1 C14 C15 C20 -120.89(13) . . . . no
C13 C14 C15 Rh1 -57.91(8) . . . . no
C13 C14 C15 C16 1.69(14) . . . . no
C13 C14 C15 C20 -178.80(12) . . . . no
C19 C14 C15 Rh1 123.81(13) . . . . no
C19 C14 C15 C16 -176.59(12) . . . . no
C19 C14 C15 C20 2.9(2) . . . . no
Rh1 C15 C16 C12 63.76(8) . . . . no
Rh1 C15 C16 C21 -121.70(12) . . . . no
C14 C15 C16 Rh1 -61.64(9) . . . . no
C14 C15 C16 C12 2.12(14) . . . . no
C14 C15 C16 C21 176.66(12) . . . . no
C20 C15 C16 Rh1 118.84(12) . . . . no
C20 C15 C16 C12 -177.41(12) . . . . no
C20 C15 C16 C21 -2.9(2) . . . . no



#===END
