# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1413449'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 F3 N4 O8 Re S3'
_chemical_formula_weight         887.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   7.8582(16)
_cell_length_b                   21.123(4)
_cell_length_c                   9.834(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.49(3)
_cell_angle_gamma                90.00
_cell_volume                     1593.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.82

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    4.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2347
_exptl_absorpt_correction_T_max  0.4408
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16561
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5874
_reflns_number_gt                5848
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_data_reduction        'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0095P)²+0.2806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.212(3)
_refine_ls_number_reflns         5874
_refine_ls_number_parameters     431
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0138
_refine_ls_wR_factor_ref         0.0346
_refine_ls_wR_factor_gt          0.0345
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.820475(10) 0.748216(7) 0.653943(8) 0.01061(3) Uani 1 1 d . . .
C1 C 0.9740(5) 0.67901(17) 0.6375(4) 0.0149(8) Uani 1 1 d . . .
O1 O 1.0642(3) 0.63796(12) 0.6270(3) 0.0241(6) Uani 1 1 d . . .
C2 C 0.7578(3) 0.7495(3) 0.4541(2) 0.0139(4) Uani 1 1 d . . .
O2 O 0.7361(2) 0.74903(18) 0.33394(16) 0.0224(4) Uani 1 1 d . . .
C3 C 1.0078(5) 0.80463(17) 0.6439(4) 0.0152(8) Uani 1 1 d . . .
O3 O 1.1209(3) 0.83914(12) 0.6392(3) 0.0245(6) Uani 1 1 d . . .
N1 N 0.6040(4) 0.69278(13) 0.7031(3) 0.0113(6) Uani 1 1 d . . .
N2 N 0.6386(4) 0.81849(13) 0.7067(3) 0.0126(7) Uani 1 1 d . . .
S1 S 0.41140(11) 0.57980(3) 0.42960(8) 0.01809(15) Uani 1 1 d . . .
S2 S 0.50240(11) 0.93727(3) 0.43183(8) 0.01882(15) Uani 1 1 d . . .
O4 O 0.3290(2) 0.76213(8) 0.3106(2) 0.0158(5) Uani 1 1 d . . .
C4 C 0.5631(4) 0.63200(15) 0.6810(3) 0.0140(7) Uani 1 1 d . . .
C5 C 0.4640(4) 0.59936(14) 0.7638(3) 0.0175(6) Uani 1 1 d . . .
H5 H 0.4416 0.5554 0.7496 0.021 Uiso 1 1 calc R . .
C6 C 0.4012(4) 0.63057(15) 0.8631(3) 0.0183(6) Uani 1 1 d . . .
H6 H 0.3406 0.6081 0.9217 0.022 Uiso 1 1 calc R . .
C7 C 0.4262(4) 0.69641(15) 0.8789(3) 0.0162(6) Uani 1 1 d . . .
C8 C 0.3511(4) 0.73462(14) 0.9702(3) 0.0167(8) Uani 1 1 d . . .
H8 H 0.2876 0.7151 1.0308 0.020 Uiso 1 1 calc R . .
C9 C 0.3691(4) 0.79855(16) 0.9716(3) 0.0193(6) Uani 1 1 d . . .
H9 H 0.3187 0.8229 1.0340 0.023 Uiso 1 1 calc R . .
C10 C 0.4618(4) 0.83004(16) 0.8818(3) 0.0162(6) Uani 1 1 d . . .
C11 C 0.4726(4) 0.89586(15) 0.8697(3) 0.0198(6) Uani 1 1 d . . .
H11 H 0.4261 0.9229 0.9299 0.024 Uiso 1 1 calc R . .
C12 C 0.5501(4) 0.92083(14) 0.7709(3) 0.0210(6) Uani 1 1 d . . .
H12 H 0.5517 0.9654 0.7587 0.025 Uiso 1 1 calc R . .
C13 C 0.6283(4) 0.88122(14) 0.6863(3) 0.0151(7) Uani 1 1 d . . .
C14 C 0.5461(4) 0.79300(15) 0.7965(3) 0.0135(7) Uani 1 1 d . . .
C15 C 0.5285(4) 0.72582(14) 0.7964(3) 0.0124(7) Uani 1 1 d . . .
C16 C 0.6096(4) 0.59866(14) 0.5588(3) 0.0154(6) Uani 1 1 d . . .
H16A H 0.6740 0.5592 0.5906 0.018 Uiso 1 1 calc R . .
H16B H 0.6859 0.6261 0.5162 0.018 Uiso 1 1 calc R . .
C17 C 0.3755(4) 0.65060(14) 0.3225(3) 0.0170(6) Uani 1 1 d . . .
H17A H 0.4868 0.6626 0.2978 0.020 Uiso 1 1 calc R . .
H17B H 0.2912 0.6405 0.2349 0.020 Uiso 1 1 calc R . .
C18 C 0.3079(4) 0.70701(14) 0.3898(3) 0.0168(6) Uani 1 1 d . . .
H18A H 0.1832 0.7009 0.3909 0.020 Uiso 1 1 calc R . .
H18B H 0.3739 0.7119 0.4871 0.020 Uiso 1 1 calc R . .
C19 C 0.3433(4) 0.81854(14) 0.3905(3) 0.0157(6) Uani 1 1 d . . .
H19A H 0.4086 0.8101 0.4867 0.019 Uiso 1 1 calc R . .
H19B H 0.2258 0.8341 0.3948 0.019 Uiso 1 1 calc R . .
C20 C 0.4378(4) 0.86786(14) 0.3232(3) 0.0169(6) Uani 1 1 d . . .
H20A H 0.3612 0.8814 0.2344 0.020 Uiso 1 1 calc R . .
H20B H 0.5432 0.8484 0.3010 0.020 Uiso 1 1 calc R . .
C21 C 0.6884(4) 0.90940(14) 0.5641(3) 0.0161(6) Uani 1 1 d . . .
H21A H 0.7535 0.8771 0.5229 0.019 Uiso 1 1 calc R . .
H21B H 0.7681 0.9453 0.5963 0.019 Uiso 1 1 calc R . .
N3 N 0.9024(2) 0.7455(2) 0.88033(19) 0.0134(4) Uani 1 1 d . . .
N4 N 0.9447(4) 0.71022(14) 1.0938(4) 0.0183(7) Uani 1 1 d . . .
H4 H 0.935(4) 0.6863(17) 1.154(4) 0.023(10) Uiso 1 1 d . . .
C22 C 0.9320(4) 0.79680(17) 0.9724(4) 0.0144(8) Uani 1 1 d . . .
H22 H 0.9354 0.8401 0.9468 0.017 Uiso 1 1 calc R . .
C23 C 0.9549(5) 0.77444(17) 1.1033(4) 0.0176(8) Uani 1 1 d . . .
H23 H 0.9744 0.7988 1.1864 0.021 Uiso 1 1 calc R . .
C24 C 0.9113(5) 0.69407(18) 0.9583(4) 0.0149(8) Uani 1 1 d . . .
H24 H 0.8964 0.6520 0.9238 0.018 Uiso 1 1 calc R . .
S3 S 1.01048(14) 1.00101(4) 0.05758(11) 0.0381(2) Uani 1 1 d . . .
O5 O 1.1422(4) 1.03979(16) 0.1390(4) 0.0704(10) Uani 1 1 d . . .
O6 O 0.8703(6) 1.03783(18) -0.0212(4) 0.0723(12) Uani 1 1 d . . .
O7 O 1.0616(6) 0.94910(15) -0.0170(5) 0.0717(13) Uani 1 1 d . . .
C25 C 0.9127(4) 0.96275(16) 0.1862(4) 0.0285(7) Uani 1 1 d . . .
F1 F 0.8614(3) 1.00420(10) 0.2708(2) 0.0407(5) Uani 1 1 d . . .
F2 F 1.0245(4) 0.92471(12) 0.2681(3) 0.0676(8) Uani 1 1 d . . .
F3 F 0.7788(4) 0.92688(15) 0.1306(3) 0.0637(8) Uani 1 1 d . . .
C26 C 0.6914(4) 0.57150(16) 0.1543(4) 0.0257(7) Uani 1 1 d . . .
H26A H 0.6864 0.6120 0.1048 0.039 Uiso 1 1 calc R . .
H26B H 0.5871 0.5668 0.1929 0.039 Uiso 1 1 calc R . .
H26C H 0.6967 0.5367 0.0894 0.039 Uiso 1 1 calc R . .
C27 C 0.8498(4) 0.57001(14) 0.2697(3) 0.0207(6) Uani 1 1 d . . .
C28 C 0.8863(5) 0.51085(15) 0.3544(4) 0.0295(8) Uani 1 1 d . . .
H28A H 0.9194 0.4770 0.2971 0.044 Uiso 1 1 calc R . .
H28B H 0.7816 0.4983 0.3866 0.044 Uiso 1 1 calc R . .
H28C H 0.9818 0.5185 0.4349 0.044 Uiso 1 1 calc R . .
O8 O 0.9491(3) 0.61551(11) 0.2946(2) 0.0290(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C3 1.913(4) . ?
Re1 C2 1.920(2) . ?
Re1 C1 1.924(4) . ?
Re1 N3 2.1803(19) . ?
Re1 N2 2.199(3) . ?
Re1 N1 2.204(3) . ?
C1 O1 1.139(5) . ?
C2 O2 1.157(3) . ?
C3 O3 1.158(4) . ?
N1 C4 1.330(4) . ?
N1 C15 1.384(4) . ?
N2 C13 1.340(4) . ?
N2 C14 1.369(4) . ?
S1 C17 1.816(3) . ?
S1 C16 1.828(3) . ?
S2 C20 1.820(3) . ?
S2 C21 1.831(3) . ?
O4 C19 1.418(3) . ?
O4 C18 1.430(3) . ?
C4 C5 1.422(4) . ?
C4 C16 1.505(4) . ?
C5 C6 1.356(4) . ?
C6 C7 1.408(4) . ?
C7 C15 1.405(4) . ?
C7 C8 1.426(4) . ?
C8 C9 1.358(5) . ?
C9 C10 1.425(4) . ?
C10 C11 1.400(5) . ?
C10 C14 1.413(5) . ?
C11 C12 1.360(5) . ?
C12 C13 1.411(4) . ?
C13 C21 1.505(4) . ?
C14 C15 1.426(4) . ?
C17 C18 1.514(4) . ?
C19 C20 1.513(4) . ?
N3 C24 1.322(6) . ?
N3 C22 1.400(5) . ?
N4 C24 1.345(5) . ?
N4 C23 1.361(4) . ?
C22 C23 1.347(5) . ?
S3 O5 1.423(3) . ?
S3 O7 1.424(3) . ?
S3 O6 1.432(4) . ?
S3 C25 1.807(4) . ?
C25 F3 1.316(4) . ?
C25 F2 1.327(4) . ?
C25 F1 1.329(4) . ?
C26 C27 1.492(4) . ?
C27 O8 1.229(4) . ?
C27 C28 1.495(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Re1 C2 88.19(17) . . ?
C3 Re1 C1 88.02(14) . . ?
C2 Re1 C1 87.20(18) . . ?
C3 Re1 N3 90.50(15) . . ?
C2 Re1 N3 177.61(12) . . ?
C1 Re1 N3 90.76(15) . . ?
C3 Re1 N2 97.96(14) . . ?
C2 Re1 N2 101.33(15) . . ?
C1 Re1 N2 169.67(14) . . ?
N3 Re1 N2 80.83(13) . . ?
C3 Re1 N1 169.00(14) . . ?
C2 Re1 N1 101.12(14) . . ?
C1 Re1 N1 98.19(12) . . ?
N3 Re1 N1 80.40(11) . . ?
N2 Re1 N1 74.62(10) . . ?
O1 C1 Re1 179.5(4) . . ?
O2 C2 Re1 173.7(2) . . ?
O3 C3 Re1 179.2(3) . . ?
C4 N1 C15 118.2(3) . . ?
C4 N1 Re1 130.4(2) . . ?
C15 N1 Re1 109.8(2) . . ?
C13 N2 C14 117.6(3) . . ?
C13 N2 Re1 130.8(2) . . ?
C14 N2 Re1 110.5(2) . . ?
C17 S1 C16 103.03(14) . . ?
C20 S2 C21 103.68(15) . . ?
C19 O4 C18 112.8(2) . . ?
N1 C4 C5 121.1(3) . . ?
N1 C4 C16 119.4(3) . . ?
C5 C4 C16 119.3(3) . . ?
C6 C5 C4 120.4(3) . . ?
C5 C6 C7 119.8(3) . . ?
C15 C7 C6 117.1(3) . . ?
C15 C7 C8 118.7(3) . . ?
C6 C7 C8 124.2(3) . . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 C10 121.6(3) . . ?
C11 C10 C14 117.0(3) . . ?
C11 C10 C9 124.4(3) . . ?
C14 C10 C9 118.5(3) . . ?
C12 C11 C10 119.4(3) . . ?
C11 C12 C13 120.7(3) . . ?
N2 C13 C12 121.2(3) . . ?
N2 C13 C21 119.5(3) . . ?
C12 C13 C21 119.2(3) . . ?
N2 C14 C10 123.2(3) . . ?
N2 C14 C15 117.1(3) . . ?
C10 C14 C15 119.6(3) . . ?
N1 C15 C7 122.7(3) . . ?
N1 C15 C14 116.6(3) . . ?
C7 C15 C14 120.5(3) . . ?
C4 C16 S1 109.8(2) . . ?
C18 C17 S1 114.8(2) . . ?
O4 C18 C17 108.0(2) . . ?
O4 C19 C20 108.9(2) . . ?
C19 C20 S2 113.5(2) . . ?
C13 C21 S2 110.7(2) . . ?
C24 N3 C22 106.3(2) . . ?
C24 N3 Re1 125.5(3) . . ?
C22 N3 Re1 127.6(3) . . ?
C24 N4 C23 108.5(4) . . ?
C23 C22 N3 108.4(3) . . ?
C22 C23 N4 106.9(4) . . ?
N3 C24 N4 109.9(3) . . ?
O5 S3 O7 118.8(2) . . ?
O5 S3 O6 111.9(2) . . ?
O7 S3 O6 114.2(3) . . ?
O5 S3 C25 103.38(18) . . ?
O7 S3 C25 103.06(18) . . ?
O6 S3 C25 103.1(2) . . ?
F3 C25 F2 105.6(3) . . ?
F3 C25 F1 108.4(3) . . ?
F2 C25 F1 105.7(3) . . ?
F3 C25 S3 112.9(3) . . ?
F2 C25 S3 111.7(2) . . ?
F1 C25 S3 112.1(2) . . ?
O8 C27 C26 121.6(3) . . ?
O8 C27 C28 120.4(3) . . ?
C26 C27 C28 118.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1413450'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 Cl N2 O4 Re S2'
_chemical_formula_weight         648.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.086(2)
_cell_length_b                   13.533(3)
_cell_length_c                   16.015(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.95(3)
_cell_angle_gamma                90.00
_cell_volume                     2121.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7896
_cell_measurement_theta_min      5.13
_cell_measurement_theta_max      55.71

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    6.083
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_T_max  0.6418
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16262
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3959
_reflns_number_gt                3582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_data_reduction        'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0187P)²+1.2616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3959
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0412
_refine_ls_wR_factor_gt          0.0397
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.212514(12) 0.299639(9) 0.185233(8) 0.01077(5) Uani 1 1 d . . .
C1 C 0.2309(3) 0.3950(2) 0.1014(2) 0.0142(7) Uani 1 1 d . . .
O1 O 0.2377(2) 0.45597(17) 0.05215(14) 0.0210(5) Uani 1 1 d . . .
C2 C 0.4062(3) 0.2882(2) 0.2158(2) 0.0147(7) Uani 1 1 d . . .
O2 O 0.5239(2) 0.28190(16) 0.22839(15) 0.0191(5) Uani 1 1 d . . .
C3 C 0.2117(3) 0.1995(2) 0.1009(2) 0.0142(7) Uani 1 1 d . . .
O3 O 0.2093(2) 0.14263(17) 0.04667(14) 0.0183(5) Uani 1 1 d . . .
Cl1 Cl -0.04039(8) 0.31446(6) 0.13129(5) 0.01527(16) Uani 1 1 d . . .
N1 N 0.1854(3) 0.41182(19) 0.27969(16) 0.0115(5) Uani 1 1 d . . .
N2 N 0.1521(3) 0.21664(19) 0.29104(16) 0.0127(6) Uani 1 1 d . . .
C4 C 0.2311(3) 0.5044(2) 0.29169(19) 0.0124(7) Uani 1 1 d . . .
C5 C 0.1684(3) 0.5736(2) 0.3353(2) 0.0145(7) Uani 1 1 d . . .
H5 H 0.2001 0.6399 0.3409 0.017 Uiso 1 1 calc R . .
C6 C 0.0628(3) 0.5465(2) 0.3695(2) 0.0168(7) Uani 1 1 d . . .
H6 H 0.0156 0.5944 0.3947 0.020 Uiso 1 1 calc R . .
C7 C 0.0243(3) 0.4458(2) 0.3671(2) 0.0127(7) Uani 1 1 d . . .
C8 C -0.0753(3) 0.4076(2) 0.4089(2) 0.0155(7) Uani 1 1 d . . .
H8 H -0.1292 0.4518 0.4329 0.019 Uiso 1 1 calc R . .
C9 C -0.0932(3) 0.3093(2) 0.4146(2) 0.0171(7) Uani 1 1 d . . .
H9 H -0.1593 0.2851 0.4429 0.021 Uiso 1 1 calc R . .
C10 C -0.0135(3) 0.2406(2) 0.3785(2) 0.0143(7) Uani 1 1 d . . .
C11 C -0.0133(3) 0.1379(2) 0.3935(2) 0.0169(7) Uani 1 1 d . . .
H11 H -0.0735 0.1098 0.4244 0.020 Uiso 1 1 calc R . .
C12 C 0.0751(3) 0.0796(2) 0.3630(2) 0.0168(7) Uani 1 1 d . . .
H12 H 0.0809 0.0110 0.3759 0.020 Uiso 1 1 calc R . .
C13 C 0.1580(3) 0.1207(2) 0.3123(2) 0.0137(7) Uani 1 1 d . . .
C14 C 0.0726(3) 0.2768(2) 0.3290(2) 0.0124(7) Uani 1 1 d . . .
C15 C 0.0910(3) 0.3807(2) 0.32287(19) 0.0117(7) Uani 1 1 d . . .
S1 S 0.49493(9) 0.55836(6) 0.35966(5) 0.01762(18) Uani 1 1 d . . .
S2 S 0.39839(9) 0.01860(6) 0.37732(5) 0.01855(18) Uani 1 1 d . . .
O4 O 0.5444(2) 0.28775(17) 0.46942(15) 0.0222(5) Uani 1 1 d . . .
C16 C 0.3579(3) 0.5343(2) 0.2643(2) 0.0147(7) Uani 1 1 d . . .
H16A H 0.3395 0.5945 0.2282 0.018 Uiso 1 1 calc R . .
H16B H 0.3855 0.4808 0.2299 0.018 Uiso 1 1 calc R . .
C17 C 0.5645(3) 0.4380(2) 0.3959(2) 0.0192(7) Uani 1 1 d . . .
H17A H 0.5982 0.4069 0.3490 0.023 Uiso 1 1 calc R . .
H17B H 0.6442 0.4476 0.4452 0.023 Uiso 1 1 calc R . .
C18 C 0.4661(3) 0.3672(2) 0.4230(2) 0.0168(7) Uani 1 1 d . . .
H18A H 0.4150 0.4016 0.4599 0.020 Uiso 1 1 calc R . .
H18B H 0.3997 0.3413 0.3717 0.020 Uiso 1 1 calc R . .
C19 C 0.4661(4) 0.1990(2) 0.4672(2) 0.0219(8) Uani 1 1 d . . .
H19A H 0.3674 0.2147 0.4525 0.026 Uiso 1 1 calc R . .
H19B H 0.4893 0.1666 0.5243 0.026 Uiso 1 1 calc R . .
C20 C 0.4992(4) 0.1305(2) 0.3999(2) 0.0194(7) Uani 1 1 d . . .
H20A H 0.5966 0.1116 0.4188 0.023 Uiso 1 1 calc R . .
H20B H 0.4877 0.1680 0.3455 0.023 Uiso 1 1 calc R . .
C21 C 0.2613(3) 0.0548(2) 0.2857(2) 0.0171(7) Uani 1 1 d . . .
H21A H 0.3008 0.0901 0.2432 0.021 Uiso 1 1 calc R . .
H21B H 0.2148 -0.0052 0.2576 0.021 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 1.903(3) . ?
Re1 C1 1.903(3) . ?
Re1 C3 1.912(3) . ?
Re1 N1 2.206(3) . ?
Re1 N2 2.237(3) . ?
Re1 Cl1 2.4963(10) . ?
C1 O1 1.155(4) . ?
C2 O2 1.158(4) . ?
C3 O3 1.156(4) . ?
N1 C4 1.333(4) . ?
N1 C15 1.371(4) . ?
N2 C13 1.340(4) . ?
N2 C14 1.382(4) . ?
C4 C5 1.406(4) . ?
C4 C16 1.503(4) . ?
C5 C6 1.361(4) . ?
C6 C7 1.414(5) . ?
C7 C15 1.400(4) . ?
C7 C8 1.433(4) . ?
C8 C9 1.348(5) . ?
C9 C10 1.439(4) . ?
C10 C14 1.398(4) . ?
C10 C11 1.410(5) . ?
C11 C12 1.367(5) . ?
C12 C13 1.413(4) . ?
C13 C21 1.508(4) . ?
C14 C15 1.424(4) . ?
S1 C17 1.813(3) . ?
S1 C16 1.825(3) . ?
S2 C20 1.811(3) . ?
S2 C21 1.824(3) . ?
O4 C18 1.431(4) . ?
O4 C19 1.433(4) . ?
C17 C18 1.517(5) . ?
C19 C20 1.518(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C1 88.16(13) . . ?
C2 Re1 C3 87.35(13) . . ?
C1 Re1 C3 88.06(13) . . ?
C2 Re1 N1 99.70(12) . . ?
C1 Re1 N1 93.83(12) . . ?
C3 Re1 N1 172.75(11) . . ?
C2 Re1 N2 102.40(12) . . ?
C1 Re1 N2 164.95(12) . . ?
C3 Re1 N2 102.95(12) . . ?
N1 Re1 N2 74.01(10) . . ?
C2 Re1 Cl1 174.85(9) . . ?
C1 Re1 Cl1 88.09(10) . . ?
C3 Re1 Cl1 88.99(10) . . ?
N1 Re1 Cl1 84.08(7) . . ?
N2 Re1 Cl1 81.96(7) . . ?
O1 C1 Re1 176.5(3) . . ?
O2 C2 Re1 175.2(3) . . ?
O3 C3 Re1 176.5(3) . . ?
C4 N1 C15 118.3(3) . . ?
C4 N1 Re1 130.5(2) . . ?
C15 N1 Re1 110.49(19) . . ?
C13 N2 C14 117.1(3) . . ?
C13 N2 Re1 132.5(2) . . ?
C14 N2 Re1 109.29(19) . . ?
N1 C4 C5 121.1(3) . . ?
N1 C4 C16 120.0(3) . . ?
C5 C4 C16 118.8(3) . . ?
C6 C5 C4 120.7(3) . . ?
C5 C6 C7 119.0(3) . . ?
C15 C7 C6 117.3(3) . . ?
C15 C7 C8 119.1(3) . . ?
C6 C7 C8 123.6(3) . . ?
C9 C8 C7 120.6(3) . . ?
C8 C9 C10 120.9(3) . . ?
C14 C10 C11 117.8(3) . . ?
C14 C10 C9 119.0(3) . . ?
C11 C10 C9 123.1(3) . . ?
C12 C11 C10 118.8(3) . . ?
C11 C12 C13 120.4(3) . . ?
N2 C13 C12 122.1(3) . . ?
N2 C13 C21 119.6(3) . . ?
C12 C13 C21 118.3(3) . . ?
N2 C14 C10 123.2(3) . . ?
N2 C14 C15 116.9(3) . . ?
C10 C14 C15 119.6(3) . . ?
N1 C15 C7 122.5(3) . . ?
N1 C15 C14 117.1(3) . . ?
C7 C15 C14 120.0(3) . . ?
C17 S1 C16 105.34(16) . . ?
C20 S2 C21 102.45(16) . . ?
C18 O4 C19 112.7(3) . . ?
C4 C16 S1 109.3(2) . . ?
C18 C17 S1 115.5(2) . . ?
O4 C18 C17 107.9(3) . . ?
O4 C19 C20 108.4(3) . . ?
C19 C20 S2 116.3(2) . . ?
C13 C21 S2 111.9(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1413451'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 F3 N4 O6 Re S4'
_chemical_formula_weight         845.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.6722(13)
_cell_length_b                   9.9873(7)
_cell_length_c                   17.2914(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.7530(10)
_cell_angle_gamma                90.00
_cell_volume                     2928.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      4.71
_cell_measurement_theta_max      55.67

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    4.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4663
_exptl_absorpt_correction_T_max  0.5714
_exptl_absorpt_process_details   SADBS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29550
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.49
_reflns_number_total             5450
_reflns_number_gt                5048
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_data_reduction        'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+2.7627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5450
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.334513(7) 0.537506(12) 0.186927(7) 0.01657(7) Uani 1 1 d . . .
C1 C 0.4263(2) 0.5260(3) 0.1644(2) 0.0211(7) Uani 1 1 d . . .
O1 O 0.48383(15) 0.5243(2) 0.15443(17) 0.0271(6) Uani 1 1 d . . .
C2 C 0.3690(2) 0.7122(3) 0.2309(2) 0.0234(7) Uani 1 1 d . . .
O2 O 0.38809(17) 0.8193(3) 0.25536(17) 0.0374(7) Uani 1 1 d . . .
C3 C 0.3956(2) 0.4714(3) 0.3002(2) 0.0203(7) Uani 1 1 d . . .
O3 O 0.43046(15) 0.4324(3) 0.36832(16) 0.0290(6) Uani 1 1 d . . .
N1 N 0.23359(18) 0.5532(3) 0.21953(19) 0.0204(6) Uani 1 1 d . . .
N2 N 0.13618(18) 0.6348(3) 0.24345(19) 0.0290(7) Uani 1 1 d . . .
H0 H 0.106(2) 0.689(4) 0.244(3) 0.026(11) Uiso 1 1 d . . .
C4 C 0.1891(2) 0.6603(4) 0.2118(2) 0.0249(7) Uani 1 1 d . . .
H4 H 0.1940 0.7430 0.1874 0.030 Uiso 1 1 calc R . .
C5 C 0.1473(2) 0.5078(4) 0.2742(2) 0.0290(8) Uani 1 1 d . . .
H5 H 0.1184 0.4636 0.3007 0.035 Uiso 1 1 calc R . .
C6 C 0.2078(2) 0.4566(3) 0.2596(2) 0.0246(8) Uani 1 1 d . . .
H6 H 0.2289 0.3689 0.2743 0.030 Uiso 1 1 calc R . .
N3 N 0.27235(16) 0.3524(3) 0.12346(16) 0.0181(6) Uani 1 1 d . . .
N4 N 0.24677(16) 0.6006(3) 0.06138(16) 0.0199(6) Uani 1 1 d . . .
C7 C 0.2910(2) 0.2236(3) 0.1423(2) 0.0206(7) Uani 1 1 d . . .
C8 C 0.2333(2) 0.1227(3) 0.1101(2) 0.0261(7) Uani 1 1 d . . .
H8 H 0.2476 0.0322 0.1262 0.031 Uiso 1 1 calc R . .
C9 C 0.1575(2) 0.1524(4) 0.0565(2) 0.0277(8) Uani 1 1 d . . .
H9 H 0.1188 0.0838 0.0366 0.033 Uiso 1 1 calc R . .
C10 C 0.1373(2) 0.2858(4) 0.0308(2) 0.0239(7) Uani 1 1 d . . .
C11 C 0.0607(2) 0.3279(4) -0.0284(2) 0.0285(8) Uani 1 1 d . . .
H11 H 0.0189 0.2647 -0.0484 0.034 Uiso 1 1 calc R . .
C12 C 0.0467(2) 0.4554(4) -0.0564(2) 0.0287(9) Uani 1 1 d . . .
H12 H -0.0051 0.4811 -0.0946 0.034 Uiso 1 1 calc R . .
C13 C 0.1086(2) 0.5522(4) -0.0292(2) 0.0248(8) Uani 1 1 d . . .
C14 C 0.1833(2) 0.5156(3) 0.0334(2) 0.0199(7) Uani 1 1 d . . .
C16 C 0.1006(2) 0.6831(4) -0.0616(2) 0.0306(8) Uani 1 1 d . . .
H16 H 0.0502 0.7164 -0.0986 0.037 Uiso 1 1 calc R . .
C15 C 0.19749(19) 0.3822(3) 0.0649(2) 0.0196(7) Uani 1 1 d . . .
C17 C 0.1659(2) 0.7620(4) -0.0395(2) 0.0307(8) Uani 1 1 d . . .
H17 H 0.1614 0.8483 -0.0643 0.037 Uiso 1 1 calc R . .
C18 C 0.2400(2) 0.7164(3) 0.0196(2) 0.0238(7) Uani 1 1 d . . .
C19 C 0.3131(2) 0.7914(4) 0.0314(2) 0.0276(8) Uani 1 1 d . A .
H19A H 0.3590 0.7516 0.0791 0.033 Uiso 1 1 calc R . .
H19B H 0.3082 0.8858 0.0459 0.033 Uiso 1 1 calc R . .
C20 C 0.3284(4) 0.5037(7) -0.0647(5) 0.043(2) Uani 0.677(12) 1 d P A 1
H20A H 0.2757 0.5204 -0.1113 0.052 Uiso 0.677(12) 1 calc PR A 1
H20B H 0.3219 0.4889 -0.0114 0.052 Uiso 0.677(12) 1 calc PR A 1
C21 C 0.3805(4) 0.6190(9) -0.0551(4) 0.036(2) Uani 0.677(12) 1 d P A 1
H21A H 0.4017 0.6132 -0.0988 0.043 Uiso 0.677(12) 1 calc PR A 1
H21B H 0.4257 0.6146 0.0015 0.043 Uiso 0.677(12) 1 calc PR A 1
C20' C 0.3919(8) 0.5323(13) -0.0574(8) 0.024(3) Uani 0.323(12) 1 d P A 2
H20C H 0.4138 0.5397 0.0054 0.029 Uiso 0.323(12) 1 calc PR A 2
H20D H 0.4303 0.5717 -0.0766 0.029 Uiso 0.323(12) 1 calc PR A 2
C21' C 0.3142(6) 0.6063(11) -0.0976(6) 0.021(3) Uani 0.323(12) 1 d P A 2
H21C H 0.2757 0.5658 -0.0788 0.025 Uiso 0.323(12) 1 calc PR A 2
H21D H 0.2927 0.5989 -0.1603 0.025 Uiso 0.323(12) 1 calc PR A 2
C22 C 0.3540(2) 0.2426(5) -0.0189(3) 0.0447(11) Uani 1 1 d . A .
H22A H 0.3141 0.2838 -0.0026 0.054 Uiso 1 1 calc R . .
H22B H 0.3319 0.1579 -0.0492 0.054 Uiso 1 1 calc R . .
C23 C 0.4278(2) 0.2126(4) 0.0607(2) 0.0262(7) Uani 1 1 d . . .
H23A H 0.4471 0.2971 0.0925 0.031 Uiso 1 1 calc R . .
H23B H 0.4690 0.1800 0.0434 0.031 Uiso 1 1 calc R . .
C24 C 0.3754(2) 0.1861(3) 0.1938(2) 0.0232(7) Uani 1 1 d . . .
H24A H 0.3794 0.1326 0.2437 0.028 Uiso 1 1 calc R . .
H24B H 0.4071 0.2684 0.2152 0.028 Uiso 1 1 calc R . .
S4 S 0.41555(5) 0.08995(9) 0.13181(5) 0.02519(19) Uani 1 1 d . . .
S5 S 0.37444(7) 0.35487(11) -0.08956(6) 0.0409(3) Uani 1 1 d . . .
S6 S 0.32913(7) 0.78504(10) -0.06594(6) 0.0356(2) Uani 1 1 d . . .
S7 S 0.04474(6) -0.03973(8) 0.17861(6) 0.0265(2) Uani 1 1 d . . .
O4 O 0.08799(18) -0.0819(3) 0.13114(19) 0.0375(7) Uani 1 1 d . . .
O5 O 0.05038(18) -0.1310(3) 0.24592(18) 0.0395(7) Uani 1 1 d . . .
O6 O -0.03309(17) 0.0101(3) 0.1283(2) 0.0442(7) Uani 1 1 d . . .
C25 C 0.0969(3) 0.1083(4) 0.2359(3) 0.0414(10) Uani 1 1 d . . .
F1 F 0.0681(3) 0.1500(3) 0.2891(2) 0.0868(12) Uani 1 1 d . . .
F2 F 0.09036(14) 0.2087(2) 0.18348(16) 0.0406(5) Uani 1 1 d . . .
F3 F 0.1727(2) 0.0845(4) 0.2770(3) 0.0986(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 1.905(3) . ?
Re1 C1 1.915(4) . ?
Re1 C3 1.925(4) . ?
Re1 N1 2.187(3) . ?
Re1 N4 2.195(3) . ?
Re1 N3 2.214(3) . ?
C1 O1 1.156(5) . ?
C2 O2 1.150(4) . ?
C3 O3 1.148(4) . ?
N1 C4 1.327(5) . ?
N1 C6 1.386(5) . ?
N2 C4 1.338(5) . ?
N2 C5 1.358(5) . ?
C5 C6 1.357(5) . ?
N3 C7 1.337(4) . ?
N3 C15 1.372(4) . ?
N4 C18 1.341(4) . ?
N4 C14 1.370(4) . ?
C7 C8 1.409(5) . ?
C7 C24 1.497(5) . ?
C8 C9 1.361(5) . ?
C9 C10 1.405(5) . ?
C10 C15 1.408(5) . ?
C10 C11 1.430(5) . ?
C11 C12 1.348(6) . ?
C12 C13 1.427(5) . ?
C13 C16 1.406(5) . ?
C13 C14 1.410(5) . ?
C14 C15 1.422(5) . ?
C16 C17 1.366(6) . ?
C17 C18 1.407(5) . ?
C18 C19 1.495(5) . ?
C19 S6 1.829(4) . ?
C20 C21 1.473(11) . ?
C20 S5 1.856(7) . ?
C21 S6 1.885(9) . ?
C20' C21' 1.514(18) . ?
C20' S5 1.845(13) . ?
C21' S6 1.853(10) . ?
C22 C23 1.514(5) . ?
C22 S5 1.813(4) . ?
C23 S4 1.817(4) . ?
C24 S4 1.818(3) . ?
S7 O6 1.435(3) . ?
S7 O4 1.435(3) . ?
S7 O5 1.447(3) . ?
S7 C25 1.818(4) . ?
C25 F1 1.312(5) . ?
C25 F3 1.313(5) . ?
C25 F2 1.323(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C1 87.37(14) . . ?
C2 Re1 C3 87.17(14) . . ?
C1 Re1 C3 89.27(15) . . ?
C2 Re1 N1 90.88(13) . . ?
C1 Re1 N1 177.04(12) . . ?
C3 Re1 N1 88.26(13) . . ?
C2 Re1 N4 96.86(12) . . ?
C1 Re1 N4 100.19(12) . . ?
C3 Re1 N4 169.85(13) . . ?
N1 Re1 N4 82.38(11) . . ?
C2 Re1 N3 169.20(13) . . ?
C1 Re1 N3 100.21(12) . . ?
C3 Re1 N3 100.51(11) . . ?
N1 Re1 N3 81.85(10) . . ?
N4 Re1 N3 74.35(10) . . ?
O1 C1 Re1 176.1(3) . . ?
O2 C2 Re1 178.0(3) . . ?
O3 C3 Re1 178.3(3) . . ?
C4 N1 C6 106.1(3) . . ?
C4 N1 Re1 127.1(2) . . ?
C6 N1 Re1 126.6(2) . . ?
C4 N2 C5 108.7(3) . . ?
N1 C4 N2 110.2(3) . . ?
C6 C5 N2 106.3(3) . . ?
C5 C6 N1 108.7(3) . . ?
C7 N3 C15 118.0(3) . . ?
C7 N3 Re1 130.8(2) . . ?
C15 N3 Re1 110.2(2) . . ?
C18 N4 C14 118.1(3) . . ?
C18 N4 Re1 130.1(2) . . ?
C14 N4 Re1 110.4(2) . . ?
N3 C7 C8 120.9(3) . . ?
N3 C7 C24 119.2(3) . . ?
C8 C7 C24 119.8(3) . . ?
C9 C8 C7 121.2(3) . . ?
C8 C9 C10 119.1(3) . . ?
C9 C10 C15 117.1(3) . . ?
C9 C10 C11 124.1(3) . . ?
C15 C10 C11 118.8(3) . . ?
C12 C11 C10 121.4(3) . . ?
C11 C12 C13 120.8(3) . . ?
C16 C13 C14 116.9(3) . . ?
C16 C13 C12 124.3(3) . . ?
C14 C13 C12 118.8(3) . . ?
N4 C14 C13 122.8(3) . . ?
N4 C14 C15 116.8(3) . . ?
C13 C14 C15 120.1(3) . . ?
C17 C16 C13 119.5(3) . . ?
N3 C15 C10 123.2(3) . . ?
N3 C15 C14 117.0(3) . . ?
C10 C15 C14 119.5(3) . . ?
C16 C17 C18 120.4(3) . . ?
N4 C18 C17 120.9(3) . . ?
N4 C18 C19 118.9(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 S6 110.4(2) . . ?
C21 C20 S5 107.7(5) . . ?
C20 C21 S6 113.0(5) . . ?
C21' C20' S5 108.4(8) . . ?
C20' C21' S6 109.7(7) . . ?
C23 C22 S5 111.5(3) . . ?
C22 C23 S4 115.1(3) . . ?
C7 C24 S4 111.8(2) . . ?
C23 S4 C24 104.08(16) . . ?
C22 S5 C20' 116.8(4) . . ?
C22 S5 C20 95.2(3) . . ?
C20' S5 C20 37.0(5) . . ?
C19 S6 C21' 104.0(3) . . ?
C19 S6 C21 102.2(2) . . ?
C21' S6 C21 35.9(4) . . ?
O6 S7 O4 115.1(2) . . ?
O6 S7 O5 114.87(18) . . ?
O4 S7 O5 113.98(17) . . ?
O6 S7 C25 102.9(2) . . ?
O4 S7 C25 104.4(2) . . ?
O5 S7 C25 103.41(19) . . ?
F1 C25 F3 110.0(4) . . ?
F1 C25 F2 107.0(3) . . ?
F3 C25 F2 106.1(4) . . ?
F1 C25 S7 110.9(4) . . ?
F3 C25 S7 111.0(3) . . ?
F2 C25 S7 111.6(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.510
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1413452'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.50 H32 F3 N3 O7.50 Re S4'
_chemical_formula_weight         944.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.3797(17)
_cell_length_b                   17.271(4)
_cell_length_c                   24.802(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.20(3)
_cell_angle_gamma                90.00
_cell_volume                     3568.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7399
_cell_measurement_theta_min      4.3070
_cell_measurement_theta_max      28.4780

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    3.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_T_max  0.8364
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω rotations'
_diffrn_detector_area_resol_mean 16.06
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28191
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         4.30
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6584
_reflns_number_gt                5487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

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

_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)+(0.0787P)²+48.8192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6584
_refine_ls_number_parameters     448
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0853
_refine_ls_wR_factor_ref         0.1953
_refine_ls_wR_factor_gt          0.1867
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.57837(5) 0.91686(3) 0.162747(19) 0.01181(18) Uani 1 1 d . . .
C1 C 0.5591(14) 0.8624(8) 0.0942(5) 0.018(3) Uani 1 1 d U . .
O1 O 0.5525(10) 0.8288(5) 0.0540(3) 0.0187(19) Uani 1 1 d U . .
C2 C 0.7554(13) 0.8476(7) 0.1859(5) 0.014(2) Uani 1 1 d U . .
O2 O 0.8581(10) 0.8071(5) 0.1991(4) 0.024(2) Uani 1 1 d U . .
C3 C 0.7320(13) 0.9839(8) 0.1341(5) 0.016(3) Uani 1 1 d U . .
O3 O 0.8255(9) 1.0242(5) 0.1186(3) 0.0193(19) Uani 1 1 d U . .
N1 N 0.6090(10) 0.9817(6) 0.2399(4) 0.011(2) Uani 1 1 d . . .
C4 C 0.6103(13) 1.0592(7) 0.2411(5) 0.016(3) Uani 1 1 d U . .
H4 H 0.5958 1.0863 0.2076 0.020 Uiso 1 1 calc R . .
C5 C 0.6315(15) 1.1016(7) 0.2882(5) 0.021(3) Uani 1 1 d U . .
H5 H 0.6285 1.1566 0.2871 0.025 Uiso 1 1 calc R . .
C6 C 0.6575(16) 1.0630(8) 0.3374(6) 0.025(3) Uani 1 1 d U . .
H6 H 0.6730 1.0910 0.3705 0.030 Uiso 1 1 calc R . .
C7 C 0.6602(16) 0.9834(8) 0.3373(5) 0.024(3) Uani 1 1 d U . .
H7 H 0.6788 0.9553 0.3703 0.029 Uiso 1 1 calc R . .
C8 C 0.6354(15) 0.9452(8) 0.2882(6) 0.023(3) Uani 1 1 d U . .
H8 H 0.6369 0.8902 0.2884 0.028 Uiso 1 1 calc R . .
N2 N 0.3640(10) 0.9929(5) 0.1511(4) 0.0084(19) Uani 1 1 d U . .
N3 N 0.3912(10) 0.8553(6) 0.2020(4) 0.011(2) Uani 1 1 d . . .
S1 S 0.2517(3) 1.03169(17) 0.00857(12) 0.0147(6) Uani 1 1 d . . .
S2 S 0.0051(4) 0.8173(2) 0.05329(14) 0.0209(7) Uani 1 1 d . . .
S3 S 0.3335(4) 0.6535(2) 0.15126(16) 0.0290(8) Uani 1 1 d . . .
C9 C 0.3309(13) 1.0511(7) 0.1170(5) 0.012(2) Uani 1 1 d U . .
C10 C 0.2142(13) 1.1053(7) 0.1255(5) 0.011(2) Uani 1 1 d U . .
H10 H 0.1958 1.1474 0.1010 0.013 Uiso 1 1 calc R . .
C11 C 0.1235(14) 1.0994(7) 0.1690(5) 0.014(2) Uani 1 1 d U . .
H11 H 0.0481 1.1383 0.1758 0.017 Uiso 1 1 calc R . .
C12 C 0.1472(13) 1.0336(7) 0.2026(5) 0.013(2) Uani 1 1 d U . .
C13 C 0.0510(13) 1.0145(8) 0.2453(5) 0.016(2) Uani 1 1 d U . .
H13 H -0.0265 1.0507 0.2548 0.019 Uiso 1 1 calc R . .
C14 C 0.0674(14) 0.9469(8) 0.2722(5) 0.019(2) Uani 1 1 d U . .
H14 H 0.0041 0.9370 0.3011 0.023 Uiso 1 1 calc R . .
C15 C 0.1779(14) 0.8902(8) 0.2581(5) 0.018(2) Uani 1 1 d U . .
C16 C 0.1833(13) 0.8126(9) 0.2776(5) 0.024(3) Uani 1 1 d U . .
H16 H 0.1213 0.7977 0.3057 0.028 Uiso 1 1 calc R . .
C17 C 0.2776(14) 0.7604(8) 0.2556(5) 0.021(3) Uani 1 1 d U . .
H17 H 0.2741 0.7077 0.2664 0.026 Uiso 1 1 calc R . .
C18 C 0.3817(13) 0.7825(8) 0.2167(5) 0.018(3) Uani 1 1 d U . .
C19 C 0.2829(13) 0.9079(7) 0.2195(5) 0.012(2) Uani 1 1 d U . .
C20 C 0.2691(13) 0.9808(7) 0.1922(5) 0.013(2) Uani 1 1 d U . .
C21 C 0.4047(13) 1.0529(8) 0.0640(5) 0.014(2) Uani 1 1 d U . .
H21A H 0.4918 1.0140 0.0648 0.017 Uiso 1 1 calc R . .
H21B H 0.4514 1.1046 0.0586 0.017 Uiso 1 1 calc R . .
C22 C 0.2006(14) 0.9307(7) 0.0142(5) 0.016(3) Uani 1 1 d U . .
H22A H 0.1278 0.9164 -0.0184 0.019 Uiso 1 1 calc R . .
H22B H 0.3001 0.9000 0.0134 0.019 Uiso 1 1 calc R . .
C23 C 0.1209(15) 0.9061(8) 0.0643(5) 0.022(3) Uani 1 1 d U . .
H23A H 0.0491 0.9481 0.0742 0.026 Uiso 1 1 calc R . .
H23B H 0.2049 0.8985 0.0952 0.026 Uiso 1 1 calc R . .
C24 C 0.0936(16) 0.7563(9) 0.1089(6) 0.029(3) Uani 1 1 d U . .
H24A H 0.1205 0.7890 0.1415 0.035 Uiso 1 1 calc R . .
H24B H 0.0133 0.7176 0.1177 0.035 Uiso 1 1 calc R . .
C25 C 0.2425(17) 0.7149(9) 0.0960(6) 0.032(3) Uani 1 1 d U . .
H25A H 0.3224 0.7537 0.0870 0.038 Uiso 1 1 calc R . .
H25B H 0.2153 0.6823 0.0634 0.038 Uiso 1 1 calc R . .
C26 C 0.4664(14) 0.7210(7) 0.1899(5) 0.019(3) Uani 1 1 d U . .
H26A H 0.5354 0.6919 0.2178 0.023 Uiso 1 1 calc R . .
H26B H 0.5372 0.7454 0.1652 0.023 Uiso 1 1 calc R . .
C27 C 0.7008(17) 0.7530(8) 0.4110(5) 0.025(3) Uani 1 1 d U . .
F1 F 0.6044(12) 0.8147(6) 0.4099(5) 0.060(3) Uani 1 1 d U . .
F2 F 0.8048(11) 0.7564(7) 0.4551(3) 0.050(3) Uani 1 1 d U . .
F3 F 0.6074(9) 0.6912(5) 0.4156(3) 0.0315(19) Uani 1 1 d U . .
S4 S 0.8029(3) 0.74804(19) 0.34991(12) 0.0178(7) Uani 1 1 d . . .
O6 O 0.6731(11) 0.7362(7) 0.3072(4) 0.035(3) Uani 1 1 d . . .
O4 O 0.9095(11) 0.6844(7) 0.3596(4) 0.038(3) Uani 1 1 d . . .
O5 O 0.8768(11) 0.8232(6) 0.3493(4) 0.032(2) Uani 1 1 d . . .
C100 C 0.286(2) 0.3038(13) 0.0398(9) 0.071(6) Uani 1 1 d DU . .
H10A H 0.1768 0.2871 0.0453 0.106 Uiso 1 1 calc R . .
H10B H 0.3353 0.3291 0.0729 0.106 Uiso 1 1 calc R . .
H10C H 0.3498 0.2587 0.0317 0.106 Uiso 1 1 calc R . .
O100 O 0.154(3) 0.3680(19) -0.0350(10) 0.210(17) Uani 1 1 d DU . .
C101 C 0.279(4) 0.357(3) -0.0040(16) 0.29(4) Uani 1 1 d DU . .
C102 C 0.438(4) 0.381(2) -0.015(2) 0.182(19) Uani 1 1 d DU . .
H10D H 0.5031 0.3359 -0.0211 0.273 Uiso 1 1 calc R . .
H10E H 0.4886 0.4109 0.0159 0.273 Uiso 1 1 calc R . .
H10F H 0.4286 0.4142 -0.0475 0.273 Uiso 1 1 calc R . .
C200 C 1.050(19) 0.510(19) 0.983(10) 0.73(15) Uiso 1 1 d DU . .
O200 O 0.813(6) 0.546(3) 0.938(2) 0.140(17) Uiso 0.50 1 d PDU . .
C201 C 0.896(12) 0.490(5) 0.955(4) 0.17(3) Uiso 0.50 1 d PDU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C3 1.924(13) . ?
Re1 C1 1.935(13) . ?
Re1 C2 1.943(12) . ?
Re1 N3 2.206(9) . ?
Re1 N1 2.209(10) . ?
Re1 N2 2.219(9) . ?
C1 O1 1.148(14) . ?
C2 O2 1.130(14) . ?
C3 O3 1.145(15) . ?
N1 C4 1.339(15) . ?
N1 C8 1.349(16) . ?
C4 C5 1.374(18) . ?
C5 C6 1.386(19) . ?
C6 C7 1.375(19) . ?
C7 C8 1.380(19) . ?
N2 C9 1.323(15) . ?
N2 C20 1.375(14) . ?
N3 C18 1.314(16) . ?
N3 C19 1.386(14) . ?
S1 C22 1.805(12) . ?
S1 C21 1.812(12) . ?
S2 C23 1.821(13) . ?
S2 C24 1.828(15) . ?
S3 C26 1.813(13) . ?
S3 C25 1.833(16) . ?
C9 C10 1.386(16) . ?
C9 C21 1.513(16) . ?
C10 C11 1.388(16) . ?
C11 C12 1.412(17) . ?
C12 C20 1.414(16) . ?
C12 C13 1.436(16) . ?
C13 C14 1.344(18) . ?
C14 C15 1.418(18) . ?
C15 C19 1.403(16) . ?
C15 C16 1.422(19) . ?
C16 C17 1.351(19) . ?
C17 C18 1.421(16) . ?
C18 C26 1.476(18) . ?
C19 C20 1.429(17) . ?
C22 C23 1.534(17) . ?
C24 C25 1.50(2) . ?
C27 F2 1.324(16) . ?
C27 F1 1.335(16) . ?
C27 F3 1.336(15) . ?
C27 S4 1.821(13) . ?
S4 O4 1.421(11) . ?
S4 O5 1.438(11) . ?
S4 O6 1.449(10) . ?
C100 C101 1.415(18) . ?
O100 C101 1.241(18) . ?
C101 C102 1.455(19) . ?
C200 C200 1.3(5) 3_767 ?
C200 C201 1.43(2) . ?
C200 C201 1.6(2) 3_767 ?
O200 C201 1.24(2) . ?
C201 C200 1.6(2) 3_767 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Re1 C1 87.9(5) . . ?
C3 Re1 C2 87.7(5) . . ?
C1 Re1 C2 87.1(5) . . ?
C3 Re1 N3 171.5(4) . . ?
C1 Re1 N3 99.1(4) . . ?
C2 Re1 N3 97.4(4) . . ?
C3 Re1 N1 89.7(4) . . ?
C1 Re1 N1 177.6(4) . . ?
C2 Re1 N1 92.4(4) . . ?
N3 Re1 N1 83.3(3) . . ?
C3 Re1 N2 99.2(4) . . ?
C1 Re1 N2 100.6(4) . . ?
C2 Re1 N2 169.8(4) . . ?
N3 Re1 N2 74.9(3) . . ?
N1 Re1 N2 80.2(3) . . ?
O1 C1 Re1 177.7(11) . . ?
O2 C2 Re1 179.6(12) . . ?
O3 C3 Re1 177.9(10) . . ?
C4 N1 C8 116.6(11) . . ?
C4 N1 Re1 121.7(8) . . ?
C8 N1 Re1 121.6(8) . . ?
N1 C4 C5 123.4(12) . . ?
C4 C5 C6 119.0(12) . . ?
C7 C6 C5 118.8(13) . . ?
C6 C7 C8 118.5(13) . . ?
N1 C8 C7 123.7(13) . . ?
C9 N2 C20 119.4(9) . . ?
C9 N2 Re1 130.1(7) . . ?
C20 N2 Re1 109.8(7) . . ?
C18 N3 C19 118.6(10) . . ?
C18 N3 Re1 130.6(8) . . ?
C19 N3 Re1 110.1(7) . . ?
C22 S1 C21 106.9(6) . . ?
C23 S2 C24 101.9(6) . . ?
C26 S3 C25 101.9(6) . . ?
N2 C9 C10 121.3(11) . . ?
N2 C9 C21 119.5(10) . . ?
C10 C9 C21 118.7(11) . . ?
C9 C10 C11 121.5(11) . . ?
C10 C11 C12 117.7(10) . . ?
C11 C12 C20 117.9(10) . . ?
C11 C12 C13 124.5(10) . . ?
C20 C12 C13 117.5(11) . . ?
C14 C13 C12 122.0(11) . . ?
C13 C14 C15 120.8(11) . . ?
C19 C15 C14 119.5(12) . . ?
C19 C15 C16 116.0(11) . . ?
C14 C15 C16 124.4(11) . . ?
C17 C16 C15 119.3(11) . . ?
C16 C17 C18 121.5(12) . . ?
N3 C18 C17 120.4(12) . . ?
N3 C18 C26 121.1(10) . . ?
C17 C18 C26 118.3(12) . . ?
N3 C19 C15 123.4(11) . . ?
N3 C19 C20 116.9(10) . . ?
C15 C19 C20 119.4(11) . . ?
N2 C20 C12 121.7(11) . . ?
N2 C20 C19 117.5(10) . . ?
C12 C20 C19 120.3(10) . . ?
C9 C21 S1 109.5(8) . . ?
C23 C22 S1 117.2(9) . . ?
C22 C23 S2 112.5(9) . . ?
C25 C24 S2 113.0(10) . . ?
C24 C25 S3 113.8(10) . . ?
C18 C26 S3 113.8(8) . . ?
F2 C27 F1 108.9(12) . . ?
F2 C27 F3 107.7(11) . . ?
F1 C27 F3 106.3(11) . . ?
F2 C27 S4 111.3(9) . . ?
F1 C27 S4 111.0(9) . . ?
F3 C27 S4 111.4(9) . . ?
O4 S4 O5 115.9(6) . . ?
O4 S4 O6 115.0(7) . . ?
O5 S4 O6 114.2(6) . . ?
O4 S4 C27 103.8(6) . . ?
O5 S4 C27 102.0(6) . . ?
O6 S4 C27 103.4(6) . . ?
O100 C101 C100 123(2) . . ?
O100 C101 C102 124(3) . . ?
C100 C101 C102 112(3) . . ?
C200 C200 C201 70(10) 3_767 . ?
C200 C200 C201 59(10) 3_767 3_767 ?
C201 C200 C201 129(10) . 3_767 ?
O200 C201 C200 114(10) . . ?
O200 C201 C200 115(10) . 3_767 ?
C200 C201 C200 51(10) . 3_767 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         4.562
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.264
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1413453'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H23 Ag F6 N3 O9 Re S5'
_chemical_formula_weight         1113.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.0661(16)
_cell_length_b                   14.506(3)
_cell_length_c                   16.119(3)
_cell_angle_alpha                95.31(3)
_cell_angle_beta                 93.94(3)
_cell_angle_gamma                101.67(3)
_cell_volume                     1831.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    546(2)
_cell_measurement_reflns_used    7364
_cell_measurement_theta_min      4.3280
_cell_measurement_theta_max      27.4020

_exptl_crystal_description       needle
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_T_max  0.8498
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      546(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω rotations'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27491
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.23
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6796
_reflns_number_gt                5085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 There are one and two half occupied triflate molecules in the crystal, all 
 are badly disordered. To reach  reasonable triflate molecules all the distances
 among all the atoms in the triflate were fixed. Further restrainst to light-atom
 displacemente parameter were applied.
;

_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)+(0.0937P)²+42.2868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6796
_refine_ls_number_parameters     550
_refine_ls_number_restraints     400
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.1886
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.70340(6) 0.19535(5) 0.22744(3) 0.0205(2) Uani 1 1 d . . .
Ag1 Ag 0.72999(19) 0.63997(9) 0.11346(8) 0.0414(4) Uani 1 1 d . . .
C1 C 0.9258(17) 0.2762(12) 0.2402(8) 0.027(3) Uani 1 1 d U . .
C2 C 0.6912(16) 0.2230(10) 0.1141(8) 0.017(3) Uani 1 1 d U . .
C3 C 0.8146(17) 0.0958(12) 0.1908(9) 0.028(3) Uani 1 1 d U . .
O1 O 1.0625(13) 0.3216(9) 0.2464(7) 0.043(3) Uani 1 1 d U . .
O2 O 0.6943(13) 0.2385(8) 0.0456(6) 0.030(2) Uani 1 1 d U . .
O3 O 0.8863(12) 0.0401(8) 0.1674(6) 0.029(2) Uani 1 1 d U . .
N1 N 0.7289(14) 0.1607(12) 0.3580(8) 0.041(4) Uani 1 1 d U . .
C4 C 0.7722(18) 0.2275(17) 0.4230(10) 0.047(5) Uani 1 1 d U . .
H4 H 0.7994 0.2910 0.4139 0.057 Uiso 1 1 calc R . .
C5 C 0.777(2) 0.203(2) 0.5038(12) 0.072(5) Uani 1 1 d U . .
H5 H 0.8070 0.2513 0.5474 0.087 Uiso 1 1 calc R . .
C6 C 0.742(3) 0.116(2) 0.5231(14) 0.090(7) Uani 1 1 d U . .
H6 H 0.7439 0.1025 0.5783 0.108 Uiso 1 1 calc R . .
C7 C 0.702(2) 0.047(2) 0.4578(14) 0.074(6) Uani 1 1 d U . .
H7 H 0.6786 -0.0157 0.4682 0.089 Uiso 1 1 calc R . .
N2 N 0.4445(13) 0.1113(8) 0.2359(6) 0.015(2) Uani 1 1 d U . .
N3 N 0.5585(13) 0.2962(9) 0.2831(7) 0.024(3) Uani 1 1 d U . .
C8 C 0.6943(18) 0.0695(16) 0.3747(12) 0.050(5) Uani 1 1 d U . .
H8 H 0.6653 0.0211 0.3310 0.061 Uiso 1 1 calc R . .
C9 C 0.4304(17) -0.0135(11) 0.1222(9) 0.025(3) Uani 1 1 d U . .
H9A H 0.4603 -0.0742 0.1279 0.030 Uiso 1 1 calc R . .
H9B H 0.5303 0.0302 0.1087 0.030 Uiso 1 1 calc R . .
C10 C 0.3720(15) 0.0231(11) 0.2018(9) 0.021(3) Uani 1 1 d U . .
C11 C 0.2318(17) -0.0302(11) 0.2373(9) 0.024(3) Uani 1 1 d U . .
H11 H 0.1866 -0.0924 0.2149 0.029 Uiso 1 1 calc R . .
C12 C 0.1626(16) 0.0077(11) 0.3031(9) 0.023(3) Uani 1 1 d U . .
H12 H 0.0722 -0.0285 0.3263 0.027 Uiso 1 1 calc R . .
C13 C 0.2283(16) 0.1018(11) 0.3359(9) 0.022(3) Uani 1 1 d U . .
C14 C 0.3702(15) 0.1491(10) 0.2988(8) 0.020(2) Uani 1 1 d U . .
C15 C 0.1588(17) 0.1520(11) 0.4020(9) 0.025(3) Uani 1 1 d U . .
H15 H 0.0699 0.1192 0.4285 0.030 Uiso 1 1 calc R . .
C16 C 0.2178(17) 0.2439(12) 0.4264(8) 0.026(3) Uani 1 1 d U . .
H16 H 0.1719 0.2730 0.4705 0.031 Uiso 1 1 calc R . .
C17 C 0.4292(16) 0.2492(11) 0.3238(8) 0.020(3) Uani 1 1 d U . .
C18 C 0.3509(16) 0.2986(11) 0.3858(8) 0.023(3) Uani 1 1 d U . .
C19 C 0.4071(18) 0.3955(12) 0.4006(9) 0.030(3) Uani 1 1 d U . .
H19 H 0.3641 0.4291 0.4430 0.036 Uiso 1 1 calc R . .
C20 C 0.5239(18) 0.4425(12) 0.3544(9) 0.029(3) Uani 1 1 d U . .
H20 H 0.5560 0.5082 0.3629 0.035 Uiso 1 1 calc R . .
C21 C 0.5965(17) 0.3906(11) 0.2931(9) 0.027(3) Uani 1 1 d U . .
C22 C 0.699(2) 0.4465(12) 0.2326(10) 0.036(4) Uani 1 1 d U . .
H22A H 0.7538 0.4055 0.1981 0.043 Uiso 1 1 calc R . .
H22B H 0.7859 0.4965 0.2630 0.043 Uiso 1 1 calc R . .
S1 S 0.5536(6) 0.4974(3) 0.1671(2) 0.0327(10) Uani 1 1 d . . .
S2 S 0.7967(4) 0.7354(2) -0.0038(2) 0.0214(7) Uani 1 1 d . . .
S3 S 0.7414(4) 1.0265(2) -0.0385(2) 0.0196(7) Uani 1 1 d . . .
C23 C 0.7188(17) 0.8441(10) 0.0115(9) 0.021(3) Uani 1 1 d U . .
H23A H 0.5960 0.8305 0.0006 0.025 Uiso 1 1 calc R . .
H23B H 0.7480 0.8725 0.0689 0.025 Uiso 1 1 calc R . .
C24 C 0.7986(18) 0.9116(10) -0.0477(9) 0.022(3) Uani 1 1 d U . .
H24A H 0.7661 0.8822 -0.1046 0.027 Uiso 1 1 calc R . .
H24B H 0.9212 0.9210 -0.0381 0.027 Uiso 1 1 calc R . .
C25 C 0.6741(18) 0.6676(10) -0.0989(9) 0.024(3) Uani 1 1 d U . .
H25A H 0.6279 0.7106 -0.1321 0.028 Uiso 1 1 calc R . .
H25B H 0.7495 0.6388 -0.1323 0.028 Uiso 1 1 calc R . .
C26 C 0.5275(19) 0.5897(10) -0.0777(9) 0.025(3) Uani 1 1 d U . .
H26A H 0.4361 0.6186 -0.0590 0.030 Uiso 1 1 calc R . .
H26B H 0.5676 0.5583 -0.0321 0.030 Uiso 1 1 calc R . .
S4 S 0.7112(7) 0.8107(5) 0.2599(5) 0.122(4) Uani 1 1 d DU . .
O4 O 0.605(2) 0.7320(12) 0.2099(12) 0.131(8) Uani 1 1 d DU . .
O5 O 0.872(2) 0.8411(15) 0.2285(13) 0.139(9) Uani 1 1 d DU . .
O6 O 0.618(3) 0.8909(12) 0.2602(12) 0.129(8) Uani 1 1 d DU . .
C27 C 0.738(2) 0.7885(14) 0.3630(10) 0.141(11) Uani 1 1 d DU . .
F1 F 0.819(3) 0.7179(14) 0.3693(13) 0.186(10) Uani 1 1 d DU . .
F2 F 0.837(3) 0.8668(12) 0.4050(13) 0.208(12) Uani 1 1 d DU . .
F3 F 0.5856(18) 0.7623(18) 0.3962(9) 0.192(11) Uani 1 1 d DU . .
S6 S 1.0087(8) 0.4999(5) 0.4696(4) 0.0228(15) Uani 0.50 1 d PDU . .
O9 O 0.966(2) 0.4191(11) 0.4093(10) 0.032(5) Uani 0.50 1 d PDU . .
O8 O 0.901(2) 0.5656(11) 0.4638(12) 0.030(5) Uani 0.50 1 d PDU . .
O10 O 1.1847(15) 0.5400(13) 0.4854(12) 0.033(5) Uani 0.50 1 d PDU . .
C6A C 0.957(2) 0.4491(12) 0.5709(10) 0.029(5) Uani 0.50 1 d PDU . .
F9A F 0.993(2) 0.5217(11) 0.6301(8) 0.040(4) Uani 0.50 1 d PDU . .
F8A F 1.054(2) 0.3877(11) 0.5843(11) 0.045(5) Uani 0.50 1 d PDU . .
F10A F 0.7950(16) 0.4081(11) 0.5634(9) 0.034(4) Uani 0.50 1 d PDU . .
S10 S 0.0207(9) 0.5308(5) 0.0124(5) 0.0301(19) Uani 0.50 1 d PDU . .
O22 O 0.149(2) 0.4953(17) -0.0363(13) 0.052(7) Uani 0.50 1 d PDU . .
O23 O -0.036(3) 0.4357(13) 0.0569(13) 0.069(8) Uani 0.50 1 d PDU . .
C40 C 0.138(2) 0.6085(11) 0.0980(10) 0.040(7) Uani 0.50 1 d PDU . .
F20 F 0.3028(16) 0.6314(12) 0.0892(11) 0.036(4) Uani 0.50 1 d PDU . .
F21 F 0.094(2) 0.6898(11) 0.1125(11) 0.043(5) Uani 0.50 1 d PDU . .
F22 F 0.122(3) 0.5787(19) 0.1714(10) 0.091(10) Uani 0.50 1 d PDU . .
O21 O -0.114(2) 0.5530(16) -0.0199(15) 0.067(8) Uani 0.50 1 d PDU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 1.906(13) . ?
Re1 C3 1.918(17) . ?
Re1 C1 1.921(15) . ?
Re1 N3 2.214(13) . ?
Re1 N1 2.214(12) . ?
Re1 N2 2.215(10) . ?
Ag1 O4 2.365(18) . ?
Ag1 S2 2.470(4) . ?
Ag1 S1 2.522(4) . ?
C1 O1 1.157(17) . ?
C2 O2 1.148(16) . ?
C3 O3 1.136(18) . ?
N1 C4 1.34(2) . ?
N1 C8 1.35(2) . ?
C4 C5 1.38(3) . ?
C5 C6 1.30(4) . ?
C6 C7 1.36(4) . ?
C7 C8 1.41(2) . ?
N2 C14 1.342(17) . ?
N2 C10 1.343(18) . ?
N3 C21 1.33(2) . ?
N3 C17 1.368(17) . ?
C9 C10 1.49(2) . ?
C9 S3 1.834(14) 2_665 ?
C10 C11 1.422(18) . ?
C11 C12 1.36(2) . ?
C12 C13 1.40(2) . ?
C13 C14 1.411(18) . ?
C13 C15 1.44(2) . ?
C14 C17 1.44(2) . ?
C15 C16 1.33(2) . ?
C16 C18 1.435(19) . ?
C17 C18 1.432(19) . ?
C18 C19 1.38(2) . ?
C19 C20 1.35(2) . ?
C20 C21 1.42(2) . ?
C21 C22 1.51(2) . ?
C22 S1 1.832(18) . ?
S1 C26 1.817(14) 2_665 ?
S2 C23 1.815(14) . ?
S2 C25 1.848(14) . ?
S3 C24 1.814(14) . ?
S3 C9 1.834(14) 2_665 ?
C23 C24 1.512(18) . ?
C25 C26 1.542(19) . ?
C26 S1 1.817(14) 2_665 ?
S4 O4 1.425(13) . ?
S4 O5 1.426(13) . ?
S4 O6 1.506(13) . ?
S4 C27 1.729(17) . ?
C27 F1 1.327(16) . ?
C27 F2 1.341(17) . ?
C27 F3 1.371(16) . ?
S6 S6 0.999(13) 2_766 ?
S6 C6A 1.040(17) 2_766 ?
S6 O10 1.416(13) . ?
S6 O8 1.416(13) . ?
S6 O9 1.421(12) . ?
S6 F9A 1.608(16) 2_766 ?
S6 O8 1.715(16) 2_766 ?
S6 O10 1.779(16) 2_766 ?
S6 C6A 1.891(17) . ?
S6 F10A 1.991(15) 2_766 ?
S6 F8A 2.051(16) 2_766 ?
S6 O9 2.158(15) 2_766 ?
O9 F9A 1.13(2) 2_766 ?
O9 C6A 1.88(2) 2_766 ?
O9 S6 2.158(15) 2_766 ?
O8 F8A 1.11(2) 2_766 ?
O8 C6A 1.35(2) 2_766 ?
O8 S6 1.715(16) 2_766 ?
O10 F10A 1.14(2) 2_766 ?
O10 C6A 1.45(2) 2_766 ?
O10 S6 1.779(16) 2_766 ?
C6A S6 1.040(17) 2_766 ?
C6A F10A 1.312(16) . ?
C6A F8A 1.325(16) . ?
C6A F9A 1.326(16) . ?
C6A O8 1.35(2) 2_766 ?
C6A O10 1.45(2) 2_766 ?
C6A O9 1.88(2) 2_766 ?
F9A O9 1.13(2) 2_766 ?
F9A S6 1.608(16) 2_766 ?
F8A O8 1.11(2) 2_766 ?
F8A S6 2.051(16) 2_766 ?
F10A O10 1.14(2) 2_766 ?
F10A S6 1.991(15) 2_766 ?
S10 S10 0.929(14) 2_565 ?
S10 O23 1.26(2) 2_565 ?
S10 O21 1.287(13) . ?
S10 O22 1.43(2) 2_565 ?
S10 O22 1.481(13) . ?
S10 O21 1.565(19) 2_565 ?
S10 O23 1.614(15) . ?
S10 C40 1.781(13) . ?
O22 O21 1.21(3) 2_565 ?
O22 S10 1.43(2) 2_565 ?
O22 O23 1.52(3) 2_565 ?
O23 S10 1.26(2) 2_565 ?
O23 O21 1.38(3) 2_565 ?
O23 O22 1.52(3) 2_565 ?
C40 F22 1.303(17) . ?
C40 F21 1.303(16) . ?
C40 F20 1.327(16) . ?
O21 O22 1.21(3) 2_565 ?
O21 O23 1.38(3) 2_565 ?
O21 S10 1.565(19) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C3 86.9(6) . . ?
C2 Re1 C1 86.7(6) . . ?
C3 Re1 C1 86.0(6) . . ?
C2 Re1 N3 100.1(5) . . ?
C3 Re1 N3 171.5(5) . . ?
C1 Re1 N3 99.0(6) . . ?
C2 Re1 N1 177.2(5) . . ?
C3 Re1 N1 90.7(6) . . ?
C1 Re1 N1 91.8(5) . . ?
N3 Re1 N1 82.4(5) . . ?
C2 Re1 N2 101.8(5) . . ?
C3 Re1 N2 99.8(5) . . ?
C1 Re1 N2 169.9(5) . . ?
N3 Re1 N2 74.2(4) . . ?
N1 Re1 N2 80.0(4) . . ?
O4 Ag1 S2 106.4(5) . . ?
O4 Ag1 S1 86.3(5) . . ?
S2 Ag1 S1 148.81(14) . . ?
O1 C1 Re1 177.0(15) . . ?
O2 C2 Re1 175.5(11) . . ?
O3 C3 Re1 176.5(13) . . ?
C4 N1 C8 117.4(15) . . ?
C4 N1 Re1 122.3(13) . . ?
C8 N1 Re1 120.2(12) . . ?
N1 C4 C5 120(2) . . ?
C6 C5 C4 125(3) . . ?
C5 C6 C7 116(2) . . ?
C6 C7 C8 121(2) . . ?
C14 N2 C10 117.5(11) . . ?
C14 N2 Re1 111.0(9) . . ?
C10 N2 Re1 129.7(9) . . ?
C21 N3 C17 119.2(13) . . ?
C21 N3 Re1 129.6(9) . . ?
C17 N3 Re1 110.1(10) . . ?
N1 C8 C7 120(2) . . ?
C10 C9 S3 108.9(9) . 2_665 ?
N2 C10 C11 120.2(13) . . ?
N2 C10 C9 118.6(12) . . ?
C11 C10 C9 120.9(13) . . ?
C12 C11 C10 121.3(14) . . ?
C11 C12 C13 119.4(13) . . ?
C12 C13 C14 115.8(13) . . ?
C12 C13 C15 124.6(12) . . ?
C14 C13 C15 119.6(14) . . ?
N2 C14 C13 125.5(14) . . ?
N2 C14 C17 116.7(11) . . ?
C13 C14 C17 117.5(13) . . ?
C16 C15 C13 122.2(13) . . ?
C15 C16 C18 121.2(13) . . ?
N3 C17 C18 121.0(13) . . ?
N3 C17 C14 117.3(12) . . ?
C18 C17 C14 121.6(12) . . ?
C19 C18 C17 117.3(13) . . ?
C19 C18 C16 125.1(14) . . ?
C17 C18 C16 117.5(14) . . ?
C20 C19 C18 121.2(15) . . ?
C19 C20 C21 119.3(15) . . ?
N3 C21 C20 121.1(13) . . ?
N3 C21 C22 121.5(14) . . ?
C20 C21 C22 116.9(15) . . ?
C21 C22 S1 108.1(11) . . ?
C26 S1 C22 106.9(8) 2_665 . ?
C26 S1 Ag1 107.6(5) 2_665 . ?
C22 S1 Ag1 106.9(5) . . ?
C23 S2 C25 105.9(7) . . ?
C23 S2 Ag1 110.0(5) . . ?
C25 S2 Ag1 107.1(5) . . ?
C24 S3 C9 103.1(7) . 2_665 ?
C24 C23 S2 108.9(9) . . ?
C23 C24 S3 115.2(9) . . ?
C26 C25 S2 111.9(10) . . ?
C25 C26 S1 111.9(9) . 2_665 ?
O4 S4 O5 113.5(11) . . ?
O4 S4 O6 106.7(11) . . ?
O5 S4 O6 108.2(11) . . ?
O4 S4 C27 111.5(11) . . ?
O5 S4 C27 110.5(11) . . ?
O6 S4 C27 106.1(9) . . ?
S4 O4 Ag1 118.6(10) . . ?
F1 C27 F2 107.8(16) . . ?
F1 C27 F3 106.7(15) . . ?
F2 C27 F3 112.6(15) . . ?
F1 C27 S4 110.7(13) . . ?
F2 C27 S4 107.0(14) . . ?
F3 C27 S4 112.0(12) . . ?
S6 S6 C6A 136.0(15) 2_766 2_766 ?
S6 S6 O10 93.2(11) 2_766 . ?
C6A S6 O10 70.5(12) 2_766 . ?
S6 S6 O8 88.8(11) 2_766 . ?
C6A S6 O8 64.8(12) 2_766 . ?
O10 S6 O8 115.5(11) . . ?
S6 S6 O9 125.3(12) 2_766 . ?
C6A S6 O9 98.3(11) 2_766 . ?
O10 S6 O9 115.3(10) . . ?
O8 S6 O9 115.0(11) . . ?
S6 S6 F9A 167.6(12) 2_766 2_766 ?
C6A S6 F9A 55.2(10) 2_766 2_766 ?
O10 S6 F9A 96.7(11) . 2_766 ?
O8 S6 F9A 93.7(11) . 2_766 ?
O9 S6 F9A 43.1(9) . 2_766 ?
S6 S6 O8 55.6(8) 2_766 2_766 ?
C6A S6 O8 140.4(12) 2_766 2_766 ?
O10 S6 O8 71.2(10) . 2_766 ?
O8 S6 O8 144.4(6) . 2_766 ?
O9 S6 O8 89.3(10) . 2_766 ?
F9A S6 O8 121.0(9) 2_766 2_766 ?
S6 S6 O10 52.7(8) 2_766 2_766 ?
C6A S6 O10 132.1(12) 2_766 2_766 ?
O10 S6 O10 145.9(6) . 2_766 ?
O8 S6 O10 69.2(10) . 2_766 ?
O9 S6 O10 89.1(9) . 2_766 ?
F9A S6 O10 117.1(10) 2_766 2_766 ?
O8 S6 O10 86.5(8) 2_766 2_766 ?
S6 S6 C6A 22.5(8) 2_766 . ?
C6A S6 C6A 158.5(8) 2_766 . ?
O10 S6 C6A 102.3(9) . . ?
O8 S6 C6A 102.9(9) . . ?
O9 S6 C6A 103.0(9) . . ?
F9A S6 C6A 146.1(8) 2_766 . ?
O8 S6 C6A 43.8(7) 2_766 . ?
O10 S6 C6A 46.4(7) 2_766 . ?
S6 S6 F10A 118.1(10) 2_766 2_766 ?
C6A S6 F10A 36.6(10) 2_766 2_766 ?
O10 S6 F10A 33.9(9) . 2_766 ?
O8 S6 F10A 91.7(10) . 2_766 ?
O9 S6 F10A 110.0(9) . 2_766 ?
F9A S6 F10A 74.1(7) 2_766 2_766 ?
O8 S6 F10A 104.5(9) 2_766 2_766 ?
O10 S6 F10A 157.7(9) 2_766 2_766 ?
C6A S6 F10A 133.7(7) . 2_766 ?
S6 S6 F8A 114.5(10) 2_766 2_766 ?
C6A S6 F8A 34.1(10) 2_766 2_766 ?
O10 S6 F8A 95.9(10) . 2_766 ?
O8 S6 F8A 30.8(8) . 2_766 ?
O9 S6 F8A 108.0(10) . 2_766 ?
F9A S6 F8A 71.9(7) 2_766 2_766 ?
O8 S6 F8A 161.9(9) 2_766 2_766 ?
O10 S6 F8A 98.7(9) 2_766 2_766 ?
C6A S6 F8A 132.4(7) . 2_766 ?
F10A S6 F8A 65.2(6) 2_766 2_766 ?
S6 S6 O9 32.5(8) 2_766 2_766 ?
C6A S6 O9 103.8(11) 2_766 2_766 ?
O10 S6 O9 75.2(9) . 2_766 ?
O8 S6 O9 73.2(9) . 2_766 ?
O9 S6 O9 157.8(6) . 2_766 ?
F9A S6 O9 158.9(8) 2_766 2_766 ?
O8 S6 O9 75.4(7) 2_766 2_766 ?
O10 S6 O9 74.3(7) 2_766 2_766 ?
C6A S6 O9 54.8(6) . 2_766 ?
F10A S6 O9 89.6(7) 2_766 2_766 ?
F8A S6 O9 89.3(7) 2_766 2_766 ?
F9A O9 S6 77.4(11) 2_766 . ?
F9A O9 C6A 44.1(9) 2_766 2_766 ?
S6 O9 C6A 33.2(6) . 2_766 ?
F9A O9 S6 99.5(10) 2_766 2_766 ?
S6 O9 S6 22.2(6) . 2_766 ?
C6A O9 S6 55.3(7) 2_766 2_766 ?
F8A O8 C6A 64.3(13) 2_766 2_766 ?
F8A O8 S6 108.2(14) 2_766 . ?
C6A O8 S6 44.0(8) 2_766 . ?
F8A O8 S6 136.2(15) 2_766 2_766 ?
C6A O8 S6 75.0(10) 2_766 2_766 ?
S6 O8 S6 35.6(6) . 2_766 ?
F10A O10 S6 102.0(14) 2_766 . ?
F10A O10 C6A 59.5(13) 2_766 2_766 ?
S6 O10 C6A 42.5(8) . 2_766 ?
F10A O10 S6 126.2(14) 2_766 2_766 ?
S6 O10 S6 34.1(6) . 2_766 ?
C6A O10 S6 70.9(10) 2_766 2_766 ?
S6 C6A F10A 115.2(16) 2_766 . ?
S6 C6A F8A 119.8(16) 2_766 . ?
F10A C6A F8A 111.5(15) . . ?
S6 C6A F9A 84.7(14) 2_766 . ?
F10A C6A F9A 112.2(14) . . ?
F8A C6A F9A 110.5(14) . . ?
S6 C6A O8 71.2(13) 2_766 2_766 ?
F10A C6A O8 136.7(16) . 2_766 ?
F8A C6A O8 48.8(12) . 2_766 ?
F9A C6A O8 111.1(16) . 2_766 ?
S6 C6A O10 67.0(12) 2_766 2_766 ?
F10A C6A O10 48.2(11) . 2_766 ?
F8A C6A O10 140.2(16) . 2_766 ?
F9A C6A O10 109.1(15) . 2_766 ?
O8 C6A O10 117.3(17) 2_766 2_766 ?
S6 C6A O9 48.5(9) 2_766 2_766 ?
F10A C6A O9 122.9(14) . 2_766 ?
F8A C6A O9 123.5(14) . 2_766 ?
F9A C6A O9 36.2(9) . 2_766 ?
O8 C6A O9 94.1(13) 2_766 2_766 ?
O10 C6A O9 91.2(12) 2_766 2_766 ?
S6 C6A S6 21.5(8) 2_766 . ?
F10A C6A S6 108.1(11) . . ?
F8A C6A S6 108.3(12) . . ?
F9A C6A S6 106.0(12) . . ?
O8 C6A S6 61.2(11) 2_766 . ?
O10 C6A S6 62.7(10) 2_766 . ?
O9 C6A S6 69.9(8) 2_766 . ?
O9 F9A C6A 99.7(14) 2_766 . ?
O9 F9A S6 59.6(9) 2_766 2_766 ?
C6A F9A S6 40.1(8) . 2_766 ?
O8 F8A C6A 67.0(12) 2_766 . ?
O8 F8A S6 41.0(8) 2_766 2_766 ?
C6A F8A S6 26.1(8) . 2_766 ?
O10 F10A C6A 72.3(12) 2_766 . ?
O10 F10A S6 44.1(8) 2_766 2_766 ?
C6A F10A S6 28.2(8) . 2_766 ?
S10 S10 O23 93.6(13) 2_565 2_565 ?
S10 S10 O21 88.3(13) 2_565 . ?
O23 S10 O21 65.4(14) 2_565 . ?
S10 S10 O22 74.4(12) 2_565 2_565 ?
O23 S10 O22 116.6(14) 2_565 2_565 ?
O21 S10 O22 52.5(13) . 2_565 ?
S10 S10 O22 68.4(12) 2_565 . ?
O23 S10 O22 66.8(12) 2_565 . ?
O21 S10 O22 124.7(13) . . ?
O22 S10 O22 142.8(6) 2_565 . ?
S10 S10 O21 55.3(10) 2_565 2_565 ?
O23 S10 O21 112.2(13) 2_565 2_565 ?
O21 S10 O21 143.6(7) . 2_565 ?
O22 S10 O21 109.9(13) 2_565 2_565 ?
O22 S10 O21 46.7(12) . 2_565 ?
S10 S10 O23 51.4(12) 2_565 . ?
O23 S10 O23 144.9(7) 2_565 . ?
O21 S10 O23 108.0(12) . . ?
O22 S10 O23 59.6(11) 2_565 . ?
O22 S10 O23 95.5(10) . . ?
O21 S10 O23 51.4(11) 2_565 . ?
S10 S10 C40 148.6(13) 2_565 . ?
O23 S10 C40 113.0(11) 2_565 . ?
O21 S10 C40 117.2(11) . . ?
O22 S10 C40 105.6(9) 2_565 . ?
O22 S10 C40 106.0(9) . . ?
O21 S10 C40 97.5(9) 2_565 . ?
O23 S10 C40 100.7(9) . . ?
O21 O22 S10 57.6(12) 2_565 2_565 ?
O21 O22 S10 70.3(13) 2_565 . ?
S10 O22 S10 37.2(6) 2_565 . ?
O21 O22 O23 118.6(18) 2_565 2_565 ?
S10 O22 O23 66.2(10) 2_565 2_565 ?
S10 O22 O23 49.7(9) . 2_565 ?
S10 O23 O21 58.1(11) 2_565 2_565 ?
S10 O23 O22 63.5(11) 2_565 2_565 ?
O21 O23 O22 115.4(18) 2_565 2_565 ?
S10 O23 S10 35.1(7) 2_565 . ?
O21 O23 S10 62.5(11) 2_565 . ?
O22 O23 S10 54.2(10) 2_565 . ?
F22 C40 F21 99.5(18) . . ?
F22 C40 F20 107.0(17) . . ?
F21 C40 F20 104.2(16) . . ?
F22 C40 S10 115.7(14) . . ?
F21 C40 S10 116.0(13) . . ?
F20 C40 S10 113.0(12) . . ?
O22 O21 S10 69.8(13) 2_565 . ?
O22 O21 O23 124.7(18) 2_565 2_565 ?
S10 O21 O23 56.5(11) . 2_565 ?
O22 O21 S10 63.0(11) 2_565 2_565 ?
S10 O21 S10 36.4(7) . 2_565 ?
O23 O21 S10 66.2(10) 2_565 2_565 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         4.497
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.290
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1413454'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 Cl2 F6 N3 O4 P Re S2'
_chemical_formula_weight         921.69

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'
O O 0.0106 0.0060 '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'
Re Re -1.0185 7.2310 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.1847(16)
_cell_length_b                   10.773(2)
_cell_length_c                   18.113(4)
_cell_angle_alpha                81.82(3)
_cell_angle_beta                 85.44(3)
_cell_angle_gamma                89.33(3)
_cell_volume                     1575.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12363
_cell_measurement_theta_min      4.4030
_cell_measurement_theta_max      29.0060

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    4.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_T_max  0.7831
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω rotations'
_diffrn_detector_area_resol_mean 16.06
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24933
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5822
_reflns_number_gt                5397
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0326P)²+0.0585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5822
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.208123(19) 0.788344(16) 0.235788(9) 0.01287(7) Uani 1 1 d . . .
C1 C 0.3769(5) 0.9061(5) 0.2450(2) 0.0178(10) Uani 1 1 d . . .
O1 O 0.4824(4) 0.9748(3) 0.24867(18) 0.0231(7) Uani 1 1 d . . .
C2 C 0.2374(5) 0.8466(4) 0.1304(3) 0.0158(9) Uani 1 1 d . . .
O2 O 0.2789(4) 0.8867(3) 0.06855(17) 0.0232(7) Uani 1 1 d . . .
C3 C 0.3815(5) 0.6738(4) 0.2205(2) 0.0168(9) Uani 1 1 d . . .
O3 O 0.4876(4) 0.6037(3) 0.21084(18) 0.0260(8) Uani 1 1 d . . .
N1 N 0.1968(4) 0.7285(3) 0.3583(2) 0.0150(8) Uani 1 1 d . . .
C4 C 0.1904(5) 0.8153(4) 0.4057(2) 0.0164(9) Uani 1 1 d . . .
H4 H 0.1924 0.9016 0.3854 0.020 Uiso 1 1 calc R . .
C5 C 0.1813(5) 0.7834(5) 0.4820(3) 0.0245(11) Uani 1 1 d . . .
H5 H 0.1767 0.8468 0.5137 0.029 Uiso 1 1 calc R . .
C6 C 0.1787(6) 0.6574(5) 0.5127(3) 0.0274(12) Uani 1 1 d . . .
H6 H 0.1704 0.6330 0.5653 0.033 Uiso 1 1 calc R . .
C7 C 0.1887(5) 0.5690(5) 0.4647(3) 0.0240(11) Uani 1 1 d . . .
H7 H 0.1893 0.4822 0.4839 0.029 Uiso 1 1 calc R . .
C8 C 0.1977(5) 0.6066(4) 0.3890(3) 0.0182(10) Uani 1 1 d . . .
H8 H 0.2048 0.5443 0.3567 0.022 Uiso 1 1 calc R . .
N2 N -0.0140(4) 0.8909(3) 0.27210(19) 0.0151(8) Uani 1 1 d . . .
N3 N 0.0036(4) 0.6546(3) 0.24121(19) 0.0147(8) Uani 1 1 d . . .
S1 S -0.08093(14) 1.17756(11) 0.14822(6) 0.0196(2) Uani 1 1 d . . .
S2 S 0.08072(14) 0.62979(12) 0.06049(7) 0.0224(3) Uani 1 1 d . . .
O4 O -0.1471(4) 0.8574(3) 0.06606(17) 0.0215(7) Uani 1 1 d . . .
C9 C -0.0402(5) 1.0126(4) 0.2749(2) 0.0165(10) Uani 1 1 d . . .
C10 C -0.1632(5) 1.0525(4) 0.3260(2) 0.0178(10) Uani 1 1 d . . .
H10 H -0.1757 1.1393 0.3294 0.021 Uiso 1 1 calc R . .
C11 C -0.2637(5) 0.9680(4) 0.3702(2) 0.0194(10) Uani 1 1 d . . .
H11 H -0.3406 0.9948 0.4068 0.023 Uiso 1 1 calc R . .
C12 C -0.2523(5) 0.8411(4) 0.3612(2) 0.0153(9) Uani 1 1 d . . .
C13 C -0.3652(5) 0.7474(4) 0.3981(2) 0.0167(10) Uani 1 1 d . . .
H13 H -0.4436 0.7679 0.4360 0.020 Uiso 1 1 calc R . .
C14 C -0.3614(5) 0.6302(5) 0.3796(2) 0.0186(10) Uani 1 1 d . . .
H14 H -0.4390 0.5700 0.4039 0.022 Uiso 1 1 calc R . .
C15 C -0.2424(5) 0.5954(4) 0.3241(2) 0.0148(9) Uani 1 1 d . . .
C16 C -0.2455(5) 0.4808(4) 0.2957(3) 0.0196(10) Uani 1 1 d . . .
H16 H -0.3243 0.4185 0.3158 0.023 Uiso 1 1 calc R . .
C17 C -0.1341(5) 0.4607(4) 0.2391(3) 0.0186(10) Uani 1 1 d . . .
H17 H -0.1403 0.3859 0.2173 0.022 Uiso 1 1 calc R . .
C18 C -0.0095(5) 0.5484(4) 0.2119(2) 0.0172(10) Uani 1 1 d . . .
C19 C -0.1185(5) 0.6815(4) 0.2932(2) 0.0154(9) Uani 1 1 d . . .
C20 C -0.1261(5) 0.8065(4) 0.3113(2) 0.0141(9) Uani 1 1 d . . .
C21 C 0.0518(5) 1.1082(4) 0.2202(2) 0.0179(10) Uani 1 1 d . . .
H21A H 0.1479 1.0684 0.1963 0.022 Uiso 1 1 calc R . .
H21B H 0.0921 1.1748 0.2466 0.022 Uiso 1 1 calc R . .
C22 C -0.0803(5) 1.0619(4) 0.0855(2) 0.0174(9) Uani 1 1 d . . .
H22A H -0.1051 1.1046 0.0355 0.021 Uiso 1 1 calc R . .
H22B H 0.0317 1.0267 0.0805 0.021 Uiso 1 1 calc R . .
C23 C -0.2003(5) 0.9539(4) 0.1086(2) 0.0175(10) Uani 1 1 d . . .
H23A H -0.1995 0.9237 0.1628 0.021 Uiso 1 1 calc R . .
H23B H -0.3129 0.9809 0.0977 0.021 Uiso 1 1 calc R . .
C24 C -0.2272(5) 0.7406(4) 0.0910(3) 0.0192(10) Uani 1 1 d . . .
H24A H -0.3431 0.7459 0.0789 0.023 Uiso 1 1 calc R . .
H24B H -0.2244 0.7190 0.1459 0.023 Uiso 1 1 calc R . .
C25 C -0.1378(5) 0.6416(5) 0.0516(3) 0.0236(11) Uani 1 1 d . . .
H25A H -0.1560 0.6591 -0.0023 0.028 Uiso 1 1 calc R . .
H25B H -0.1879 0.5591 0.0713 0.028 Uiso 1 1 calc R . .
C26 C 0.1023(5) 0.5216(4) 0.1461(3) 0.0199(10) Uani 1 1 d . . .
H26A H 0.0807 0.4354 0.1364 0.024 Uiso 1 1 calc R . .
H26B H 0.2171 0.5244 0.1594 0.024 Uiso 1 1 calc R . .
P1 P 0.34154(14) 0.23679(12) 0.38022(7) 0.0204(3) Uani 1 1 d . . .
F1 F 0.4269(3) 0.3536(3) 0.40785(17) 0.0345(7) Uani 1 1 d . . .
F2 F 0.1877(3) 0.2512(3) 0.43747(18) 0.0416(8) Uani 1 1 d . . .
F3 F 0.2574(3) 0.1212(3) 0.35197(17) 0.0362(7) Uani 1 1 d . . .
F4 F 0.4979(3) 0.2238(3) 0.32307(17) 0.0374(8) Uani 1 1 d . . .
F5 F 0.2593(4) 0.3310(3) 0.31682(18) 0.0449(8) Uani 1 1 d . . .
F6 F 0.4244(4) 0.1421(3) 0.44261(16) 0.0361(7) Uani 1 1 d . . .
C27 C 0.4691(6) 0.2595(6) 0.1400(3) 0.0389(14) Uani 1 1 d . . .
H27A H 0.3818 0.2736 0.1790 0.047 Uiso 1 1 calc R . .
H27B H 0.5643 0.2216 0.1653 0.047 Uiso 1 1 calc R . .
Cl1 Cl 0.5265(2) 0.40250(18) 0.08721(13) 0.0776(7) Uani 1 1 d . . .
Cl2 Cl 0.39782(15) 0.15639(12) 0.08306(7) 0.0298(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C3 1.899(4) . ?
Re1 C1 1.919(5) . ?
Re1 C2 1.920(5) . ?
Re1 N3 2.209(3) . ?
Re1 N1 2.215(4) . ?
Re1 N2 2.220(4) . ?
C1 O1 1.156(5) . ?
C2 O2 1.167(5) . ?
C3 O3 1.163(5) . ?
N1 C8 1.352(6) . ?
N1 C4 1.356(5) . ?
C4 C5 1.372(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N2 C9 1.334(6) . ?
N2 C20 1.380(5) . ?
N3 C18 1.337(6) . ?
N3 C19 1.375(5) . ?
S1 C22 1.801(4) . ?
S1 C21 1.835(4) . ?
S2 C25 1.810(5) . ?
S2 C26 1.822(5) . ?
O4 C24 1.423(5) . ?
O4 C23 1.424(5) . ?
C9 C10 1.417(6) . ?
C9 C21 1.489(6) . ?
C10 C11 1.361(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(6) . ?
C11 H11 0.9500 . ?
C12 C20 1.400(6) . ?
C12 C13 1.432(6) . ?
C13 C14 1.351(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.430(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(6) . ?
C15 C19 1.409(6) . ?
C16 C17 1.357(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.409(6) . ?
C17 H17 0.9500 . ?
C18 C26 1.502(6) . ?
C19 C20 1.431(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.522(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.516(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
P1 F2 1.587(3) . ?
P1 F3 1.595(3) . ?
P1 F6 1.598(3) . ?
P1 F4 1.599(3) . ?
P1 F5 1.605(3) . ?
P1 F1 1.606(3) . ?
C27 Cl1 1.742(6) . ?
C27 Cl2 1.754(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Re1 C1 85.91(18) . . ?
C3 Re1 C2 87.03(18) . . ?
C1 Re1 C2 85.53(17) . . ?
C3 Re1 N3 97.35(16) . . ?
C1 Re1 N3 172.26(15) . . ?
C2 Re1 N3 101.60(15) . . ?
C3 Re1 N1 90.95(16) . . ?
C1 Re1 N1 89.48(15) . . ?
C2 Re1 N1 174.74(14) . . ?
N3 Re1 N1 83.47(13) . . ?
C3 Re1 N2 168.09(16) . . ?
C1 Re1 N2 101.05(15) . . ?
C2 Re1 N2 103.02(16) . . ?
N3 Re1 N2 74.58(13) . . ?
N1 Re1 N2 79.56(13) . . ?
O1 C1 Re1 177.4(4) . . ?
O2 C2 Re1 169.7(3) . . ?
O3 C3 Re1 179.7(4) . . ?
C8 N1 C4 117.2(4) . . ?
C8 N1 Re1 122.6(3) . . ?
C4 N1 Re1 120.2(3) . . ?
N1 C4 C5 122.6(4) . . ?
N1 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 118.2(4) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
N1 C8 C7 122.9(4) . . ?
N1 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C9 N2 C20 117.9(4) . . ?
C9 N2 Re1 131.3(3) . . ?
C20 N2 Re1 109.3(3) . . ?
C18 N3 C19 117.7(4) . . ?
C18 N3 Re1 131.7(3) . . ?
C19 N3 Re1 110.0(3) . . ?
C22 S1 C21 103.4(2) . . ?
C25 S2 C26 105.1(2) . . ?
C24 O4 C23 113.3(3) . . ?
N2 C9 C10 120.7(4) . . ?
N2 C9 C21 119.9(4) . . ?
C10 C9 C21 119.3(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C20 C12 C11 117.3(4) . . ?
C20 C12 C13 119.1(4) . . ?
C11 C12 C13 123.6(4) . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C19 117.3(4) . . ?
C16 C15 C14 123.5(4) . . ?
C19 C15 C14 119.2(4) . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
N3 C18 C17 121.1(4) . . ?
N3 C18 C26 121.2(4) . . ?
C17 C18 C26 117.6(4) . . ?
N3 C19 C15 123.1(4) . . ?
N3 C19 C20 117.6(4) . . ?
C15 C19 C20 119.2(4) . . ?
N2 C20 C12 123.1(4) . . ?
N2 C20 C19 116.5(4) . . ?
C12 C20 C19 120.1(4) . . ?
C9 C21 S1 110.3(3) . . ?
C9 C21 H21A 109.6 . . ?
S1 C21 H21A 109.6 . . ?
C9 C21 H21B 109.6 . . ?
S1 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 S1 115.7(3) . . ?
C23 C22 H22A 108.4 . . ?
S1 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
S1 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
O4 C23 C22 106.3(3) . . ?
O4 C23 H23A 110.5 . . ?
C22 C23 H23A 110.5 . . ?
O4 C23 H23B 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
O4 C24 C25 107.8(3) . . ?
O4 C24 H24A 110.1 . . ?
C25 C24 H24A 110.1 . . ?
O4 C24 H24B 110.1 . . ?
C25 C24 H24B 110.1 . . ?
H24A C24 H24B 108.5 . . ?
C24 C25 S2 116.0(3) . . ?
C24 C25 H25A 108.3 . . ?
S2 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
S2 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C18 C26 S2 114.5(3) . . ?
C18 C26 H26A 108.6 . . ?
S2 C26 H26A 108.6 . . ?
C18 C26 H26B 108.6 . . ?
S2 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
F2 P1 F3 90.90(17) . . ?
F2 P1 F6 90.14(18) . . ?
F3 P1 F6 89.82(17) . . ?
F2 P1 F4 179.17(18) . . ?
F3 P1 F4 89.93(17) . . ?
F6 P1 F4 89.75(17) . . ?
F2 P1 F5 90.41(19) . . ?
F3 P1 F5 89.80(17) . . ?
F6 P1 F5 179.33(19) . . ?
F4 P1 F5 89.71(18) . . ?
F2 P1 F1 89.52(16) . . ?
F3 P1 F1 179.46(18) . . ?
F6 P1 F1 90.52(17) . . ?
F4 P1 F1 89.66(16) . . ?
F5 P1 F1 89.86(18) . . ?
Cl1 C27 Cl2 110.8(3) . . ?
Cl1 C27 H27A 109.5 . . ?
Cl2 C27 H27A 109.5 . . ?
Cl1 C27 H27B 109.5 . . ?
Cl2 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?

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
C3 Re1 C1 O1 30(9) . . . . ?
C2 Re1 C1 O1 -57(9) . . . . ?
N3 Re1 C1 O1 145(8) . . . . ?
N1 Re1 C1 O1 121(9) . . . . ?
N2 Re1 C1 O1 -160(9) . . . . ?
C3 Re1 C2 O2 -61(2) . . . . ?
C1 Re1 C2 O2 25(2) . . . . ?
N3 Re1 C2 O2 -158(2) . . . . ?
N1 Re1 C2 O2 7(3) . . . . ?
N2 Re1 C2 O2 126(2) . . . . ?
C1 Re1 C3 O3 -105(100) . . . . ?
C2 Re1 C3 O3 -19(100) . . . . ?
N3 Re1 C3 O3 82(100) . . . . ?
N1 Re1 C3 O3 166(100) . . . . ?
N2 Re1 C3 O3 129(100) . . . . ?
C3 Re1 N1 C8 -46.3(3) . . . . ?
C1 Re1 N1 C8 -132.2(3) . . . . ?
C2 Re1 N1 C8 -113.7(17) . . . . ?
N3 Re1 N1 C8 51.0(3) . . . . ?
N2 Re1 N1 C8 126.5(3) . . . . ?
C3 Re1 N1 C4 133.0(3) . . . . ?
C1 Re1 N1 C4 47.1(3) . . . . ?
C2 Re1 N1 C4 65.6(18) . . . . ?
N3 Re1 N1 C4 -129.7(3) . . . . ?
N2 Re1 N1 C4 -54.3(3) . . . . ?
C8 N1 C4 C5 -1.5(6) . . . . ?
Re1 N1 C4 C5 179.2(3) . . . . ?
N1 C4 C5 C6 0.2(6) . . . . ?
C4 C5 C6 C7 1.2(7) . . . . ?
C5 C6 C7 C8 -1.2(7) . . . . ?
C4 N1 C8 C7 1.6(6) . . . . ?
Re1 N1 C8 C7 -179.2(3) . . . . ?
C6 C7 C8 N1 -0.2(7) . . . . ?
C3 Re1 N2 C9 146.2(7) . . . . ?
C1 Re1 N2 C9 21.2(4) . . . . ?
C2 Re1 N2 C9 -66.7(4) . . . . ?
N3 Re1 N2 C9 -165.4(4) . . . . ?
N1 Re1 N2 C9 108.6(4) . . . . ?
C3 Re1 N2 C20 -19.2(8) . . . . ?
C1 Re1 N2 C20 -144.2(3) . . . . ?
C2 Re1 N2 C20 127.9(3) . . . . ?
N3 Re1 N2 C20 29.2(3) . . . . ?
N1 Re1 N2 C20 -56.8(3) . . . . ?
C3 Re1 N3 C18 -26.4(4) . . . . ?
C1 Re1 N3 C18 -140.9(11) . . . . ?
C2 Re1 N3 C18 62.1(4) . . . . ?
N1 Re1 N3 C18 -116.5(4) . . . . ?
N2 Re1 N3 C18 162.6(4) . . . . ?
C3 Re1 N3 C19 143.3(3) . . . . ?
C1 Re1 N3 C19 28.7(13) . . . . ?
C2 Re1 N3 C19 -128.2(3) . . . . ?
N1 Re1 N3 C19 53.2(3) . . . . ?
N2 Re1 N3 C19 -27.7(3) . . . . ?
C20 N2 C9 C10 10.2(6) . . . . ?
Re1 N2 C9 C10 -154.2(3) . . . . ?
C20 N2 C9 C21 -165.3(4) . . . . ?
Re1 N2 C9 C21 30.2(6) . . . . ?
N2 C9 C10 C11 -3.9(6) . . . . ?
C21 C9 C10 C11 171.7(4) . . . . ?
C9 C10 C11 C12 -4.5(6) . . . . ?
C10 C11 C12 C20 5.9(6) . . . . ?
C10 C11 C12 C13 -172.0(4) . . . . ?
C20 C12 C13 C14 -6.9(6) . . . . ?
C11 C12 C13 C14 171.0(4) . . . . ?
C12 C13 C14 C15 1.5(6) . . . . ?
C13 C14 C15 C16 -171.5(4) . . . . ?
C13 C14 C15 C19 5.7(6) . . . . ?
C19 C15 C16 C17 -2.1(6) . . . . ?
C14 C15 C16 C17 175.1(4) . . . . ?
C15 C16 C17 C18 4.4(7) . . . . ?
C19 N3 C18 C17 -6.7(6) . . . . ?
Re1 N3 C18 C17 162.3(3) . . . . ?
C19 N3 C18 C26 169.9(4) . . . . ?
Re1 N3 C18 C26 -21.1(6) . . . . ?
C16 C17 C18 N3 0.2(7) . . . . ?
C16 C17 C18 C26 -176.6(4) . . . . ?
C18 N3 C19 C15 9.1(6) . . . . ?
Re1 N3 C19 C15 -162.2(3) . . . . ?
C18 N3 C19 C20 -165.6(4) . . . . ?
Re1 N3 C19 C20 23.1(4) . . . . ?
C16 C15 C19 N3 -4.7(6) . . . . ?
C14 C15 C19 N3 177.9(4) . . . . ?
C16 C15 C19 C20 169.9(4) . . . . ?
C14 C15 C19 C20 -7.4(6) . . . . ?
C9 N2 C20 C12 -8.7(6) . . . . ?
Re1 N2 C20 C12 158.9(3) . . . . ?
C9 N2 C20 C19 165.1(4) . . . . ?
Re1 N2 C20 C19 -27.3(4) . . . . ?
C11 C12 C20 N2 0.6(6) . . . . ?
C13 C12 C20 N2 178.6(4) . . . . ?
C11 C12 C20 C19 -173.0(4) . . . . ?
C13 C12 C20 C19 5.0(6) . . . . ?
N3 C19 C20 N2 3.1(5) . . . . ?
C15 C19 C20 N2 -171.9(4) . . . . ?
N3 C19 C20 C12 177.0(4) . . . . ?
C15 C19 C20 C12 2.1(6) . . . . ?
N2 C9 C21 S1 104.2(4) . . . . ?
C10 C9 C21 S1 -71.4(4) . . . . ?
C22 S1 C21 C9 -79.7(3) . . . . ?
C21 S1 C22 C23 83.0(4) . . . . ?
C24 O4 C23 C22 168.7(3) . . . . ?
S1 C22 C23 O4 -162.8(3) . . . . ?
C23 O4 C24 C25 -169.3(3) . . . . ?
O4 C24 C25 S2 54.2(5) . . . . ?
C26 S2 C25 C24 87.6(4) . . . . ?
N3 C18 C26 S2 -64.2(5) . . . . ?
C17 C18 C26 S2 112.5(4) . . . . ?
C25 S2 C26 C18 -47.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1413455'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H41 Ag F6 N3 O13 Re S4'
_chemical_formula_weight         1272.04

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Pc

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

_cell_length_a                   8.1899(16)
_cell_length_b                   13.885(3)
_cell_length_c                   20.188(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.00(3)
_cell_angle_gamma                90.00
_cell_volume                     2278.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4478
_cell_measurement_theta_min      4.2480
_cell_measurement_theta_max      25.6620

_exptl_crystal_description       needle
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4998
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω rotations'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22812
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.22
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8348
_reflns_number_gt                7211
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 A large amount of restrainsts have been applied to light-atom displacement 
 parameters (SIMU and DELU). For several atoms the parameter ISOR has been used. 
;

_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)+(0.0344P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.010(8)
_refine_ls_number_reflns         8348
_refine_ls_number_parameters     607
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.67188(4) 0.27161(3) 0.21021(3) 0.01260(9) Uani 1 1 d . . .
C1 C 0.5044(12) 0.2422(8) 0.2673(5) 0.019(2) Uani 1 1 d U . .
O1 O 0.4059(9) 0.2264(6) 0.2998(4) 0.0289(18) Uani 1 1 d U . .
C2 C 0.6693(11) 0.1416(7) 0.1852(4) 0.010(2) Uani 1 1 d U . .
O2 O 0.6492(8) 0.0606(6) 0.1691(3) 0.0255(18) Uani 1 1 d U . .
C3 C 0.4936(15) 0.2859(9) 0.1418(6) 0.022(3) Uani 1 1 d U . .
O3 O 0.3847(9) 0.2922(5) 0.0987(4) 0.0249(19) Uani 1 1 d U . .
N1 N 0.6596(9) 0.4252(6) 0.2406(4) 0.0134(17) Uani 1 1 d U . .
C4 C 0.6457(11) 0.4961(7) 0.1951(5) 0.017(2) Uani 1 1 d U . .
H4 H 0.6414 0.4794 0.1493 0.020 Uiso 1 1 calc R . .
C5 C 0.6372(11) 0.5925(7) 0.2119(7) 0.021(3) Uani 1 1 d U . .
H5 H 0.6247 0.6412 0.1786 0.025 Uiso 1 1 calc R . .
C6 C 0.6476(12) 0.6156(8) 0.2797(5) 0.023(2) Uani 1 1 d U . .
H6 H 0.6440 0.6808 0.2937 0.028 Uiso 1 1 calc R . .
C7 C 0.6630(12) 0.5428(8) 0.3255(5) 0.025(2) Uani 1 1 d U . .
H7 H 0.6702 0.5572 0.3718 0.030 Uiso 1 1 calc R . .
C8 C 0.6679(11) 0.4514(7) 0.3053(5) 0.016(2) Uani 1 1 d U . .
H8 H 0.6778 0.4021 0.3382 0.019 Uiso 1 1 calc R . .
N2 N 0.8885(12) 0.2759(6) 0.2872(5) 0.015(2) Uani 1 1 d U . .
N3 N 0.8742(9) 0.3259(6) 0.1569(4) 0.0168(18) Uani 1 1 d U . .
S1 S 0.9721(3) 0.0469(2) 0.37373(13) 0.0214(6) Uani 1 1 d . . .
S2 S 0.8348(7) 0.1374(4) 0.0519(3) 0.0188(17) Uani 0.455(7) 1 d P . 1
C25 C 0.969(3) 0.0840(19) 0.0786(12) 0.024(5) Uani 0.455(7) 1 d PU . 1
H25A H 1.0343 0.0705 0.0413 0.029 Uiso 0.455(7) 1 calc PR . 1
H25B H 0.9261 0.0212 0.0919 0.029 Uiso 0.455(7) 1 calc PR . 1
S2' S 0.9590(5) 0.1840(4) 0.0136(2) 0.0175(14) Uani 0.545(7) 1 d P . 2
C25' C 1.048(3) 0.1245(18) 0.0707(10) 0.033(5) Uani 0.545(7) 1 d PU . 2
H25C H 0.9882 0.0626 0.0637 0.039 Uiso 0.545(7) 1 calc PR . 2
H25D H 1.1541 0.1127 0.0532 0.039 Uiso 0.545(7) 1 calc PR . 2
O4 O 1.0477(9) 0.0495(7) 0.1827(4) 0.039(2) Uani 1 1 d U . .
C9 C 0.9176(12) 0.2376(8) 0.3475(5) 0.018(2) Uani 1 1 d U . .
C10 C 1.0345(12) 0.2760(8) 0.3970(5) 0.023(2) Uani 1 1 d U . .
H10 H 1.0466 0.2492 0.4407 0.027 Uiso 1 1 calc R . .
C11 C 1.1298(13) 0.3507(8) 0.3831(5) 0.027(3) Uani 1 1 d U . .
H11 H 1.2059 0.3784 0.4170 0.032 Uiso 1 1 calc R . .
C12 C 1.1152(11) 0.3869(7) 0.3180(5) 0.016(2) Uani 1 1 d U . .
C13 C 1.2246(14) 0.4606(9) 0.2957(6) 0.023(3) Uani 1 1 d U . .
H13 H 1.3011 0.4924 0.3275 0.027 Uiso 1 1 calc R . .
C14 C 1.2178(12) 0.4833(8) 0.2316(5) 0.021(2) Uani 1 1 d U . .
H14 H 1.2906 0.5310 0.2185 0.026 Uiso 1 1 calc R . .
C15 C 1.1064(12) 0.4391(8) 0.1825(5) 0.015(2) Uani 1 1 d U . .
C16 C 1.1061(12) 0.4484(8) 0.1121(5) 0.016(2) Uani 1 1 d U . .
H16 H 1.1783 0.4934 0.0955 0.019 Uiso 1 1 calc R . .
C17 C 1.0075(12) 0.3958(8) 0.0692(5) 0.019(2) Uani 1 1 d U . .
H17 H 1.0151 0.4010 0.0228 0.023 Uiso 1 1 calc R . .
C18 C 0.8921(12) 0.3323(8) 0.0917(5) 0.018(2) Uani 1 1 d U . .
C19 C 0.9882(11) 0.3725(7) 0.2028(5) 0.0135(19) Uani 1 1 d U . .
C20 C 0.9953(11) 0.3479(7) 0.2700(5) 0.0131(19) Uani 1 1 d U . .
C21 C 0.8260(11) 0.1482(7) 0.3641(5) 0.015(2) Uani 1 1 d U . .
H21A H 0.7364 0.1342 0.3279 0.018 Uiso 1 1 calc R . .
H21B H 0.7767 0.1579 0.4060 0.018 Uiso 1 1 calc R . .
C22 C 0.9749(13) 0.0087(8) 0.2893(5) 0.025(2) Uani 1 1 d U . .
H22A H 1.0122 -0.0591 0.2889 0.030 Uiso 1 1 calc R . .
H22B H 0.8619 0.0117 0.2655 0.030 Uiso 1 1 calc R . .
C23 C 1.0887(12) 0.0713(9) 0.2525(5) 0.026(3) Uani 1 1 d U . .
H23A H 1.0702 0.1405 0.2610 0.031 Uiso 1 1 calc R . .
H23B H 1.2054 0.0558 0.2673 0.031 Uiso 1 1 calc R . .
C24 C 1.0991(15) 0.1194(10) 0.1405(5) 0.037(3) Uani 1 1 d U . .
H24A H 1.2152 0.1117 0.1324 0.044 Uiso 0.455(7) 1 calc PR . 1
H24B H 1.0785 0.1860 0.1550 0.044 Uiso 0.455(7) 1 calc PR . 1
H24C H 1.2207 0.1155 0.1455 0.044 Uiso 0.545(7) 1 d PR . 2
H24D H 1.0717 0.1822 0.1596 0.044 Uiso 0.545(7) 1 d PR . 2
C26 C 0.7997(12) 0.2671(8) 0.0425(5) 0.023(2) Uani 1 1 d U . .
H26A H 0.8254 0.2858 -0.0024 0.027 Uiso 0.455(7) 1 calc PR . 1
H26B H 0.6809 0.2791 0.0436 0.027 Uiso 0.455(7) 1 calc PR . 1
H26C H 0.7436 0.3044 0.0046 0.027 Uiso 0.545(7) 1 d PR . 2
H26D H 0.7164 0.2299 0.0634 0.027 Uiso 0.545(7) 1 d PR . 2
Ag1 Ag 0.81360(11) -0.08107(7) 0.42539(5) 0.0351(3) Uani 1 1 d . . .
O5 O 0.6028(9) -0.1553(6) 0.3507(4) 0.031(2) Uani 1 1 d . . .
O6 O 0.3235(9) -0.0944(6) 0.3396(4) 0.0317(19) Uani 1 1 d . . .
O7 O 0.5440(8) 0.0039(6) 0.3059(4) 0.0316(19) Uani 1 1 d . . .
S3 S 0.4818(3) -0.0896(2) 0.31666(15) 0.0272(7) Uani 1 1 d . . .
C27 C 0.4474(15) -0.1400(10) 0.2327(6) 0.038(3) Uani 1 1 d U . .
F1 F 0.5895(9) -0.1491(5) 0.2070(4) 0.051(2) Uani 1 1 d U . .
F2 F 0.3471(9) -0.0858(5) 0.1928(3) 0.049(2) Uani 1 1 d U . .
F3 F 0.3830(8) -0.2290(5) 0.2341(4) 0.0466(18) Uani 1 1 d U . .
O8 O 0.6270(16) 0.0386(11) 0.4741(6) 0.101(5) Uani 1 1 d U . .
C28 C 0.400(3) 0.1250(17) 0.4731(18) 0.189(16) Uani 1 1 d U . .
H28A H 0.2837 0.1102 0.4606 0.283 Uiso 1 1 calc R . .
H28B H 0.4420 0.1614 0.4371 0.283 Uiso 1 1 calc R . .
H28C H 0.4133 0.1635 0.5141 0.283 Uiso 1 1 calc R . .
C29 C 0.489(2) 0.0391(14) 0.4838(9) 0.061(4) Uani 1 1 d U . .
C30 C 0.404(2) -0.0472(14) 0.5045(8) 0.080(5) Uani 1 1 d U . .
H30A H 0.3017 -0.0566 0.4746 0.121 Uiso 1 1 calc R . .
H30B H 0.3786 -0.0388 0.5504 0.121 Uiso 1 1 calc R . .
H30C H 0.4750 -0.1036 0.5023 0.121 Uiso 1 1 calc R . .
O9 O 0.4632(9) 0.5399(7) -0.0612(4) 0.045(3) Uani 1 1 d . . .
O10 O 0.4326(11) 0.5870(7) 0.0517(4) 0.050(3) Uani 1 1 d . . .
O11 O 0.5934(9) 0.4493(6) 0.0315(4) 0.037(2) Uani 1 1 d . . .
S4 S 0.5282(4) 0.5379(3) 0.00761(15) 0.0343(8) Uani 1 1 d . . .
C31 C 0.690(2) 0.6031(12) 0.0060(7) 0.076(5) Uani 1 1 d U . .
F5 F 0.8146(9) 0.5691(7) -0.0292(4) 0.061(2) Uani 1 1 d U . .
F4 F 0.7854(12) 0.6142(7) 0.0710(4) 0.083(3) Uani 1 1 d U . .
F6 F 0.6818(14) 0.6953(7) -0.0143(6) 0.103(4) Uani 1 1 d U . .
O12 O 0.0210(14) 0.8619(8) 0.0311(5) 0.070(3) Uani 1 1 d U . .
C32 C 0.116(2) 0.7312(13) 0.0967(8) 0.071(4) Uani 1 1 d U . .
H32A H 0.0847 0.6797 0.0645 0.107 Uiso 1 1 calc R . .
H32B H 0.1039 0.7083 0.1418 0.107 Uiso 1 1 calc R . .
H32C H 0.2303 0.7498 0.0944 0.107 Uiso 1 1 calc R . .
C33 C 0.0063(18) 0.8164(12) 0.0807(6) 0.050(4) Uani 1 1 d U . .
C34 C -0.117(2) 0.8442(13) 0.1241(8) 0.074(5) Uani 1 1 d U . .
H34A H -0.0631 0.8548 0.1696 0.111 Uiso 1 1 calc R . .
H34B H -0.1988 0.7927 0.1245 0.111 Uiso 1 1 calc R . .
H34C H -0.1719 0.9036 0.1073 0.111 Uiso 1 1 calc R . .
C35 C 0.0467(15) 0.2777(11) 0.8153(7) 0.055(4) Uani 1 1 d U . .
H35A H -0.0695 0.2589 0.8082 0.082 Uiso 1 1 calc R . .
H35B H 0.1140 0.2262 0.7995 0.082 Uiso 1 1 calc R . .
H35C H 0.0623 0.3370 0.7906 0.082 Uiso 1 1 calc R . .
C37 C 0.2662(16) 0.3145(11) 0.9141(7) 0.052(4) Uani 1 1 d U . .
H37A H 0.2718 0.3171 0.9628 0.078 Uiso 1 1 calc R . .
H37B H 0.3007 0.3766 0.8974 0.078 Uiso 1 1 calc R . .
H37C H 0.3394 0.2636 0.9014 0.078 Uiso 1 1 calc R . .
C36 C 0.095(2) 0.2935(14) 0.8848(9) 0.079(5) Uani 1 1 d DU . .
O13 O -0.009(3) 0.3525(17) 0.9071(12) 0.213(10) Uiso 1 1 d DU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 1.874(10) . ?
Re1 C3 1.893(12) . ?
Re1 C1 1.940(11) . ?
Re1 N2 2.212(10) . ?
Re1 N3 2.215(9) . ?
Re1 N1 2.225(8) . ?
C1 O1 1.121(12) . ?
C2 O2 1.177(11) . ?
C3 O3 1.172(12) . ?
N1 C4 1.341(12) . ?
N1 C8 1.349(12) . ?
C4 C5 1.384(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.365(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.336(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N2 C9 1.324(13) . ?
N2 C20 1.401(13) . ?
N3 C18 1.345(12) . ?
N3 C19 1.392(12) . ?
S1 C22 1.788(10) . ?
S1 C21 1.842(9) . ?
S1 Ag1 2.502(3) . ?
S2 C25 1.38(2) . ?
S2 C26 1.830(12) . ?
S2 Ag1 2.656(5) 2_554 ?
S2 H26D 1.6428 . ?
C25 C24 1.62(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
S2' C25' 1.53(2) . ?
S2' C26 1.886(11) . ?
S2' Ag1 2.474(5) 2_554 ?
C25' C24 1.42(2) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
O4 C24 1.391(15) . ?
O4 C23 1.440(11) . ?
C9 C10 1.402(14) . ?
C9 C21 1.509(14) . ?
C10 C11 1.348(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(14) . ?
C11 H11 0.9500 . ?
C12 C20 1.402(12) . ?
C12 C13 1.466(15) . ?
C13 C14 1.327(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.425(14) . ?
C15 C19 1.435(14) . ?
C16 C17 1.328(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(14) . ?
C17 H17 0.9500 . ?
C18 C26 1.482(14) . ?
C19 C20 1.392(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.531(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
Ag1 O5 2.383(7) . ?
Ag1 S2' 2.474(5) 2 ?
Ag1 O8 2.536(14) . ?
Ag1 S2 2.656(5) 2 ?
O5 S3 1.456(7) . ?
O6 S3 1.430(8) . ?
O7 S3 1.421(8) . ?
S3 C27 1.823(14) . ?
C27 F2 1.315(13) . ?
C27 F1 1.337(14) . ?
C27 F3 1.344(14) . ?
O8 C29 1.168(18) . ?
C28 C29 1.40(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.47(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O9 S4 1.425(8) . ?
O10 S4 1.428(9) . ?
O11 S4 1.403(8) . ?
S4 C31 1.61(2) . ?
C31 F6 1.343(17) . ?
C31 F5 1.396(16) . ?
C31 F4 1.454(18) . ?
O12 C33 1.203(16) . ?
C32 C33 1.50(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.47(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.43(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C36 1.48(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 O13 1.300(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C3 85.6(5) . . ?
C2 Re1 C1 88.4(4) . . ?
C3 Re1 C1 85.3(5) . . ?
C2 Re1 N2 101.3(3) . . ?
C3 Re1 N2 172.1(4) . . ?
C1 Re1 N2 98.8(4) . . ?
C2 Re1 N3 100.5(4) . . ?
C3 Re1 N3 99.6(4) . . ?
C1 Re1 N3 170.2(4) . . ?
N2 Re1 N3 75.4(3) . . ?
C2 Re1 N1 176.7(4) . . ?
C3 Re1 N1 92.5(4) . . ?
C1 Re1 N1 88.8(4) . . ?
N2 Re1 N1 80.8(3) . . ?
N3 Re1 N1 82.5(3) . . ?
O1 C1 Re1 178.8(10) . . ?
O2 C2 Re1 172.6(8) . . ?
O3 C3 Re1 178.0(11) . . ?
C4 N1 C8 117.1(8) . . ?
C4 N1 Re1 121.2(6) . . ?
C8 N1 Re1 121.7(7) . . ?
N1 C4 C5 123.0(10) . . ?
N1 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 117.5(11) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C7 C6 C5 118.9(10) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C6 120.0(10) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 N1 123.5(10) . . ?
C7 C8 H8 118.3 . . ?
N1 C8 H8 118.3 . . ?
C9 N2 C20 117.9(9) . . ?
C9 N2 Re1 132.4(8) . . ?
C20 N2 Re1 108.4(6) . . ?
C18 N3 C19 118.5(9) . . ?
C18 N3 Re1 132.4(7) . . ?
C19 N3 Re1 108.4(6) . . ?
C22 S1 C21 102.1(5) . . ?
C22 S1 Ag1 104.7(4) . . ?
C21 S1 Ag1 102.9(3) . . ?
C25 S2 C26 132.5(12) . . ?
C25 S2 Ag1 99.9(11) . 2_554 ?
C26 S2 Ag1 101.5(4) . 2_554 ?
C25 S2 H26D 145.2 . . ?
C26 S2 H26D 32.6 . . ?
Ag1 S2 H26D 113.3 2_554 . ?
S2 C25 C24 123.8(18) . . ?
S2 C25 H25A 106.4 . . ?
C24 C25 H25A 106.4 . . ?
S2 C25 H25B 106.4 . . ?
C24 C25 H25B 106.4 . . ?
H25A C25 H25B 106.5 . . ?
C25' S2' C26 112.4(9) . . ?
C25' S2' Ag1 111.9(9) . 2_554 ?
C26 S2' Ag1 106.6(3) . 2_554 ?
C24 C25' S2' 146.0(18) . . ?
C24 C25' H25C 100.3 . . ?
S2' C25' H25C 100.3 . . ?
C24 C25' H25D 100.3 . . ?
S2' C25' H25D 100.3 . . ?
H25C C25' H25D 104.3 . . ?
C24 O4 C23 113.6(9) . . ?
N2 C9 C10 122.3(11) . . ?
N2 C9 C21 119.7(9) . . ?
C10 C9 C21 118.0(9) . . ?
C11 C10 C9 120.4(10) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.2(10) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C20 118.9(10) . . ?
C11 C12 C13 123.6(9) . . ?
C20 C12 C13 117.4(9) . . ?
C14 C13 C12 120.7(10) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 122.1(10) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 125.9(9) . . ?
C14 C15 C19 118.9(8) . . ?
C16 C15 C19 115.1(9) . . ?
C17 C16 C15 121.9(11) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 120.8(10) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
N3 C18 C17 121.0(9) . . ?
N3 C18 C26 120.5(9) . . ?
C17 C18 C26 118.3(9) . . ?
N3 C19 C20 118.6(9) . . ?
N3 C19 C15 122.0(8) . . ?
C20 C19 C15 119.1(8) . . ?
C19 C20 N2 117.6(8) . . ?
C19 C20 C12 121.4(9) . . ?
N2 C20 C12 120.7(9) . . ?
C9 C21 S1 108.5(7) . . ?
C9 C21 H21A 110.0 . . ?
S1 C21 H21A 110.0 . . ?
C9 C21 H21B 110.0 . . ?
S1 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C23 C22 S1 111.9(7) . . ?
C23 C22 H22A 109.2 . . ?
S1 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
S1 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O4 C23 C22 105.8(8) . . ?
O4 C23 H23A 110.6 . . ?
C22 C23 H23A 110.6 . . ?
O4 C23 H23B 110.6 . . ?
C22 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
O4 C24 C25' 124.5(15) . . ?
O4 C24 C25 92.4(13) . . ?
C25' C24 C25 33.0(12) . . ?
O4 C24 H24A 113.2 . . ?
C25' C24 H24A 90.9 . . ?
C25 C24 H24A 113.2 . . ?
O4 C24 H24B 113.2 . . ?
C25' C24 H24B 102.0 . . ?
C25 C24 H24B 113.2 . . ?
H24A C24 H24B 110.6 . . ?
O4 C24 H24C 106.0 . . ?
C25' C24 H24C 106.0 . . ?
C25 C24 H24C 128.4 . . ?
H24A C24 H24C 15.5 . . ?
H24B C24 H24C 103.1 . . ?
O4 C24 H24D 105.9 . . ?
C25' C24 H24D 106.9 . . ?
C25 C24 H24D 114.3 . . ?
H24A C24 H24D 115.3 . . ?
H24B C24 H24D 7.3 . . ?
H24C C24 H24D 106.4 . . ?
C18 C26 S2 118.1(7) . . ?
C18 C26 S2' 105.4(7) . . ?
S2 C26 S2' 47.5(3) . . ?
C18 C26 H26A 107.8 . . ?
S2 C26 H26A 107.8 . . ?
S2' C26 H26A 69.2 . . ?
C18 C26 H26B 107.8 . . ?
S2 C26 H26B 107.8 . . ?
S2' C26 H26B 145.9 . . ?
H26A C26 H26B 107.1 . . ?
C18 C26 H26C 110.5 . . ?
S2 C26 H26C 130.3 . . ?
S2' C26 H26C 110.7 . . ?
H26A C26 H26C 44.3 . . ?
H26B C26 H26C 64.1 . . ?
C18 C26 H26D 110.8 . . ?
S2 C26 H26D 63.3 . . ?
S2' C26 H26D 110.6 . . ?
H26A C26 H26D 139.5 . . ?
H26B C26 H26D 49.3 . . ?
H26C C26 H26D 108.8 . . ?
O5 Ag1 S2' 117.0(2) . 2 ?
O5 Ag1 S1 114.6(2) . . ?
S2' Ag1 S1 118.80(13) 2 . ?
O5 Ag1 O8 96.0(3) . . ?
S2' Ag1 O8 111.0(3) 2 . ?
S1 Ag1 O8 93.7(3) . . ?
O5 Ag1 S2 116.0(2) . 2 ?
S2' Ag1 S2 33.71(16) 2 2 ?
S1 Ag1 S2 129.30(14) . 2 ?
O8 Ag1 S2 78.0(3) . 2 ?
S3 O5 Ag1 115.3(4) . . ?
O7 S3 O6 116.6(5) . . ?
O7 S3 O5 114.1(5) . . ?
O6 S3 O5 114.2(5) . . ?
O7 S3 C27 103.1(6) . . ?
O6 S3 C27 103.9(5) . . ?
O5 S3 C27 102.6(5) . . ?
F2 C27 F1 108.9(11) . . ?
F2 C27 F3 108.8(10) . . ?
F1 C27 F3 106.5(11) . . ?
F2 C27 S3 111.3(9) . . ?
F1 C27 S3 110.7(8) . . ?
F3 C27 S3 110.5(9) . . ?
C29 O8 Ag1 135.1(14) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C29 C28 118(2) . . ?
O8 C29 C30 122.9(19) . . ?
C28 C29 C30 118.8(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O11 S4 O9 115.7(6) . . ?
O11 S4 O10 114.8(6) . . ?
O9 S4 O10 115.4(5) . . ?
O11 S4 C31 102.8(7) . . ?
O9 S4 C31 100.3(7) . . ?
O10 S4 C31 105.0(7) . . ?
F6 C31 F5 100.3(12) . . ?
F6 C31 F4 100.1(15) . . ?
F5 C31 F4 98.4(13) . . ?
F6 C31 S4 122.3(13) . . ?
F5 C31 S4 118.4(13) . . ?
F4 C31 S4 113.3(9) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O12 C33 C34 120.4(15) . . ?
O12 C33 C32 118.5(14) . . ?
C34 C33 C32 121.1(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O13 C36 C35 108.8(18) . . ?
O13 C36 C37 111.4(19) . . ?
C35 C36 C37 123.9(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Re1 C1 O1 -126(46) . . . . ?
C3 Re1 C1 O1 -40(46) . . . . ?
N2 Re1 C1 O1 133(46) . . . . ?
N3 Re1 C1 O1 79(46) . . . . ?
N1 Re1 C1 O1 52(46) . . . . ?
C3 Re1 C2 O2 -43(6) . . . . ?
C1 Re1 C2 O2 43(6) . . . . ?
N2 Re1 C2 O2 141(6) . . . . ?
N3 Re1 C2 O2 -141(6) . . . . ?
N1 Re1 C2 O2 12(11) . . . . ?
C2 Re1 C3 O3 -19(34) . . . . ?
C1 Re1 C3 O3 -108(34) . . . . ?
N2 Re1 C3 O3 131(32) . . . . ?
N3 Re1 C3 O3 81(34) . . . . ?
N1 Re1 C3 O3 163(34) . . . . ?
C2 Re1 N1 C4 -100(6) . . . . ?
C3 Re1 N1 C4 -46.1(8) . . . . ?
C1 Re1 N1 C4 -131.3(8) . . . . ?
N2 Re1 N1 C4 129.6(8) . . . . ?
N3 Re1 N1 C4 53.2(7) . . . . ?
C2 Re1 N1 C8 81(6) . . . . ?
C3 Re1 N1 C8 134.7(8) . . . . ?
C1 Re1 N1 C8 49.5(7) . . . . ?
N2 Re1 N1 C8 -49.5(7) . . . . ?
N3 Re1 N1 C8 -125.9(7) . . . . ?
C8 N1 C4 C5 -1.0(14) . . . . ?
Re1 N1 C4 C5 179.8(7) . . . . ?
N1 C4 C5 C6 1.5(15) . . . . ?
C4 C5 C6 C7 -1.0(15) . . . . ?
C5 C6 C7 C8 0.0(15) . . . . ?
C6 C7 C8 N1 0.5(16) . . . . ?
C4 N1 C8 C7 0.0(14) . . . . ?
Re1 N1 C8 C7 179.2(8) . . . . ?
C2 Re1 N2 C9 -67.5(10) . . . . ?
C3 Re1 N2 C9 143(4) . . . . ?
C1 Re1 N2 C9 22.6(11) . . . . ?
N3 Re1 N2 C9 -165.5(10) . . . . ?
N1 Re1 N2 C9 110.0(10) . . . . ?
C2 Re1 N2 C20 125.9(7) . . . . ?
C3 Re1 N2 C20 -24(4) . . . . ?
C1 Re1 N2 C20 -144.0(7) . . . . ?
N3 Re1 N2 C20 27.9(6) . . . . ?
N1 Re1 N2 C20 -56.6(6) . . . . ?
C2 Re1 N3 C18 63.5(10) . . . . ?
C3 Re1 N3 C18 -23.7(10) . . . . ?
C1 Re1 N3 C18 -143(2) . . . . ?
N2 Re1 N3 C18 162.7(10) . . . . ?
N1 Re1 N3 C18 -115.0(9) . . . . ?
C2 Re1 N3 C19 -126.4(6) . . . . ?
C3 Re1 N3 C19 146.3(7) . . . . ?
C1 Re1 N3 C19 28(3) . . . . ?
N2 Re1 N3 C19 -27.3(6) . . . . ?
N1 Re1 N3 C19 55.1(6) . . . . ?
C26 S2 C25 C24 33(3) . . . . ?
Ag1 S2 C25 C24 148.4(18) 2_554 . . . ?
C26 S2' C25' C24 -27(4) . . . . ?
Ag1 S2' C25' C24 -147(3) 2_554 . . . ?
C20 N2 C9 C10 9.6(15) . . . . ?
Re1 N2 C9 C10 -156.0(8) . . . . ?
C20 N2 C9 C21 -168.9(9) . . . . ?
Re1 N2 C9 C21 25.5(15) . . . . ?
N2 C9 C10 C11 -4.3(17) . . . . ?
C21 C9 C10 C11 174.2(10) . . . . ?
C9 C10 C11 C12 -2.6(17) . . . . ?
C10 C11 C12 C20 3.6(16) . . . . ?
C10 C11 C12 C13 -173.1(10) . . . . ?
C11 C12 C13 C14 171.5(11) . . . . ?
C20 C12 C13 C14 -5.3(16) . . . . ?
C12 C13 C14 C15 0.5(17) . . . . ?
C13 C14 C15 C16 -170.3(11) . . . . ?
C13 C14 C15 C19 4.7(15) . . . . ?
C14 C15 C16 C17 172.5(10) . . . . ?
C19 C15 C16 C17 -2.7(15) . . . . ?
C15 C16 C17 C18 3.7(16) . . . . ?
C19 N3 C18 C17 -9.3(14) . . . . ?
Re1 N3 C18 C17 159.9(7) . . . . ?
C19 N3 C18 C26 165.8(9) . . . . ?
Re1 N3 C18 C26 -24.9(14) . . . . ?
C16 C17 C18 N3 2.5(15) . . . . ?
C16 C17 C18 C26 -172.7(10) . . . . ?
C18 N3 C19 C20 -164.6(9) . . . . ?
Re1 N3 C19 C20 23.7(10) . . . . ?
C18 N3 C19 C15 10.3(14) . . . . ?
Re1 N3 C19 C15 -161.3(7) . . . . ?
C14 C15 C19 N3 -179.9(9) . . . . ?
C16 C15 C19 N3 -4.4(14) . . . . ?
C14 C15 C19 C20 -4.9(14) . . . . ?
C16 C15 C19 C20 170.6(9) . . . . ?
N3 C19 C20 N2 1.1(13) . . . . ?
C15 C19 C20 N2 -174.0(9) . . . . ?
N3 C19 C20 C12 175.2(9) . . . . ?
C15 C19 C20 C12 0.1(14) . . . . ?
C9 N2 C20 C19 165.8(9) . . . . ?
Re1 N2 C20 C19 -25.4(10) . . . . ?
C9 N2 C20 C12 -8.3(14) . . . . ?
Re1 N2 C20 C12 160.5(7) . . . . ?
C11 C12 C20 C19 -172.0(10) . . . . ?
C13 C12 C20 C19 4.9(14) . . . . ?
C11 C12 C20 N2 1.8(15) . . . . ?
C13 C12 C20 N2 178.8(9) . . . . ?
N2 C9 C21 S1 110.5(9) . . . . ?
C10 C9 C21 S1 -68.1(11) . . . . ?
C22 S1 C21 C9 -83.9(7) . . . . ?
Ag1 S1 C21 C9 167.7(6) . . . . ?
C21 S1 C22 C23 81.3(8) . . . . ?
Ag1 S1 C22 C23 -171.7(7) . . . . ?
C24 O4 C23 C22 160.8(9) . . . . ?
S1 C22 C23 O4 -165.7(7) . . . . ?
C23 O4 C24 C25' -167.7(14) . . . . ?
C23 O4 C24 C25 -159.5(11) . . . . ?
S2' C25' C24 O4 118(3) . . . . ?
S2' C25' C24 C25 103(4) . . . . ?
S2 C25 C24 O4 111(2) . . . . ?
S2 C25 C24 C25' -81(3) . . . . ?
N3 C18 C26 S2 -60.7(12) . . . . ?
C17 C18 C26 S2 114.5(10) . . . . ?
N3 C18 C26 S2' -110.4(9) . . . . ?
C17 C18 C26 S2' 64.9(10) . . . . ?
C25 S2 C26 C18 -28.8(19) . . . . ?
Ag1 S2 C26 C18 -143.9(7) 2_554 . . . ?
C25 S2 C26 S2' 56.5(16) . . . . ?
Ag1 S2 C26 S2' -58.6(3) 2_554 . . . ?
C25' S2' C26 C18 60.9(13) . . . . ?
Ag1 S2' C26 C18 -176.1(6) 2_554 . . . ?
C25' S2' C26 S2 -53.4(11) . . . . ?
Ag1 S2' C26 S2 69.6(3) 2_554 . . . ?
C22 S1 Ag1 O5 -32.1(4) . . . . ?
C21 S1 Ag1 O5 74.3(4) . . . . ?
C22 S1 Ag1 S2' 113.1(4) . . . 2 ?
C21 S1 Ag1 S2' -140.6(3) . . . 2 ?
C22 S1 Ag1 O8 -130.4(5) . . . . ?
C21 S1 Ag1 O8 -24.1(4) . . . . ?
C22 S1 Ag1 S2 152.1(4) . . . 2 ?
C21 S1 Ag1 S2 -101.5(4) . . . 2 ?
S2' Ag1 O5 S3 158.3(4) 2 . . . ?
S1 Ag1 O5 S3 -55.9(5) . . . . ?
O8 Ag1 O5 S3 41.0(6) . . . . ?
S2 Ag1 O5 S3 120.5(5) 2 . . . ?
Ag1 O5 S3 O7 29.5(7) . . . . ?
Ag1 O5 S3 O6 -108.1(5) . . . . ?
Ag1 O5 S3 C27 140.2(5) . . . . ?
O7 S3 C27 F2 -57.3(10) . . . . ?
O6 S3 C27 F2 64.8(10) . . . . ?
O5 S3 C27 F2 -176.1(8) . . . . ?
O7 S3 C27 F1 64.0(10) . . . . ?
O6 S3 C27 F1 -173.9(8) . . . . ?
O5 S3 C27 F1 -54.7(10) . . . . ?
O7 S3 C27 F3 -178.2(8) . . . . ?
O6 S3 C27 F3 -56.1(9) . . . . ?
O5 S3 C27 F3 63.0(9) . . . . ?
O5 Ag1 O8 C29 30.4(18) . . . . ?
S2' Ag1 O8 C29 -91.6(18) 2 . . . ?
S1 Ag1 O8 C29 145.6(18) . . . . ?
S2 Ag1 O8 C29 -85.0(18) 2 . . . ?
Ag1 O8 C29 C28 -142(2) . . . . ?
Ag1 O8 C29 C30 36(3) . . . . ?
O11 S4 C31 F6 180.0(12) . . . . ?
O9 S4 C31 F6 60.4(14) . . . . ?
O10 S4 C31 F6 -59.6(14) . . . . ?
O11 S4 C31 F5 54.4(11) . . . . ?
O9 S4 C31 F5 -65.2(11) . . . . ?
O10 S4 C31 F5 174.8(10) . . . . ?
O11 S4 C31 F4 -60.2(12) . . . . ?
O9 S4 C31 F4 -179.7(10) . . . . ?
O10 S4 C31 F4 60.3(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.161
