# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_jpd332_0m
_database_code_depnum_ccdc_archive 'CCDC 1024622'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C16 H36 N), C20 N10 Re2 S10, C2 H4 Cl2'
_chemical_formula_sum            'C70 H112 Cl2 N13 Re2 S10'
_chemical_formula_weight         1899.63

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'
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'
Cl Cl 0.1484 0.1585 '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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   27.3137(18)
_cell_length_b                   11.0154(7)
_cell_length_c                   29.688(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.371(1)
_cell_angle_gamma                90.00
_cell_volume                     8652.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.94

_exptl_crystal_description       Column
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3868
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_type   'numerical integration gaussian'
_exptl_absorpt_correction_T_min  0.5662
_exptl_absorpt_correction_T_max  0.7738
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
; 
 The diffraction data were obtained from 3 sets of 400 frames, 
 each of width 0.5 deg. in ω, collected at φ = 0.00, 
 90.00 and 180.00 deg. and 2 sets of 800 frames, each of 
 width 0.45 deg in φ, collected at ω = -30.00 and 210.00 
 deg. The scan time was 20 sec/frame. 
;

_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 APEX-I CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            146858
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.94
_reflns_number_total             20740
_reflns_number_gt                17415
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009a)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009a)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'

_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. H-atoms were placed in 
 calculated positions (C---H = 0.98 - 0.99 Å) and included as riding 
 contributions with isotropic displacement parameters 1.2 - 1.5 times those 
 of the attached carbon atoms. Three of the four carbon atoms of one n-butyl 
 group (C50 - C52) are disordered over two sites in a 65:35 ratio. These 
 were refined subject to restraints imposing a geometry similar to those of 
 the other butyl groups in this cation. 
;

_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)+(0.0194P)²+22.5670P] 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         20740
_refine_ls_number_parameters     895
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.218140(5) 0.039288(12) 0.203214(5) 0.01837(4) Uani 1 1 d . . .
Re2 Re 0.280519(5) 0.009407(12) 0.147842(5) 0.01906(4) Uani 1 1 d . . .
S1 S 0.17241(3) 0.21208(8) 0.16517(3) 0.02289(18) Uani 1 1 d . . .
S2 S 0.13527(3) -0.02879(8) 0.20956(3) 0.02237(18) Uani 1 1 d . . .
S3 S 0.22015(4) 0.14164(8) 0.27563(3) 0.02537(19) Uani 1 1 d . . .
S4 S 0.24863(3) -0.13014(8) 0.25107(3) 0.02217(18) Uani 1 1 d . . .
S5 S 0.20851(3) -0.10804(7) 0.14199(3) 0.01916(17) Uani 1 1 d . . .
S6 S 0.23200(3) 0.12686(8) 0.08543(3) 0.02202(18) Uani 1 1 d . . .
S7 S 0.29199(3) 0.15832(8) 0.20440(3) 0.02156(18) Uani 1 1 d . . .
S8 S 0.34126(3) -0.10899(8) 0.20146(3) 0.02441(19) Uani 1 1 d . . .
S9 S 0.34843(3) 0.12018(8) 0.12689(3) 0.02427(19) Uani 1 1 d . . .
S10 S 0.29460(4) -0.14151(8) 0.09352(3) 0.02404(19) Uani 1 1 d . . .
N1 N 0.05520(13) 0.3893(3) 0.16330(13) 0.0364(8) Uani 1 1 d . . .
N2 N 0.01353(12) 0.0953(3) 0.22048(11) 0.0305(7) Uani 1 1 d . . .
N3 N 0.20578(17) 0.0818(4) 0.39230(14) 0.0498(11) Uani 1 1 d . . .
N4 N 0.23995(15) -0.2751(4) 0.35959(13) 0.0427(9) Uani 1 1 d . . .
N5 N 0.08640(12) -0.1856(3) 0.06165(11) 0.0299(7) Uani 1 1 d . . .
N6 N 0.11625(14) 0.1405(3) -0.00473(12) 0.0396(9) Uani 1 1 d . . .
N7 N 0.37133(16) 0.2496(4) 0.31831(13) 0.0481(10) Uani 1 1 d . . .
N8 N 0.43641(15) -0.0887(4) 0.31291(14) 0.0487(10) Uani 1 1 d . . .
N9 N 0.43586(12) 0.1044(3) 0.04983(12) 0.0329(8) Uani 1 1 d . . .
N10 N 0.37364(14) -0.2312(3) 0.01784(13) 0.0377(8) Uani 1 1 d . . .
C1 C 0.08257(14) 0.3086(3) 0.17177(13) 0.0263(8) Uani 1 1 d . . .
C2 C 0.11569(13) 0.2057(3) 0.18160(12) 0.0229(7) Uani 1 1 d . . .
C3 C 0.10032(13) 0.1037(3) 0.20026(12) 0.0222(7) Uani 1 1 d . . .
C4 C 0.05220(14) 0.1012(3) 0.21170(12) 0.0229(7) Uani 1 1 d . . .
C5 C 0.21316(16) 0.0516(4) 0.35745(14) 0.0324(9) Uani 1 1 d . . .
C6 C 0.22222(14) 0.0212(3) 0.31346(13) 0.0254(8) Uani 1 1 d . . .
C7 C 0.23325(14) -0.0945(3) 0.30290(13) 0.0249(8) Uani 1 1 d . . .
C8 C 0.23652(15) -0.1934(4) 0.33481(14) 0.0289(8) Uani 1 1 d . . .
C9 C 0.12067(14) -0.1233(3) 0.07438(13) 0.0233(7) Uani 1 1 d . . .
C10 C 0.16528(13) -0.0523(3) 0.09076(12) 0.0212(7) Uani 1 1 d . . .
C11 C 0.17638(13) 0.0483(3) 0.06832(12) 0.0218(7) Uani 1 1 d . . .
C12 C 0.14147(14) 0.0967(3) 0.02777(13) 0.0255(8) Uani 1 1 d . . .
C13 C 0.35910(16) 0.1816(4) 0.28832(14) 0.0340(9) Uani 1 1 d . . .
C14 C 0.34207(14) 0.1019(3) 0.24998(13) 0.0255(8) Uani 1 1 d . . .
C15 C 0.36254(14) -0.0102(3) 0.24688(13) 0.0251(8) Uani 1 1 d . . .
C16 C 0.40353(15) -0.0530(4) 0.28418(15) 0.0333(9) Uani 1 1 d . . .
C17 C 0.40522(14) 0.0696(3) 0.06656(13) 0.0267(8) Uani 1 1 d . . .
C18 C 0.36634(13) 0.0262(3) 0.08657(13) 0.0243(8) Uani 1 1 d . . .
C19 C 0.34425(13) -0.0841(3) 0.07327(13) 0.0237(7) Uani 1 1 d . . .
C20 C 0.36162(14) -0.1633(3) 0.04229(14) 0.0270(8) Uani 1 1 d . . .
N11 N 0.22161(13) 0.5178(3) 0.05840(12) 0.0312(7) Uani 1 1 d . . .
C21 C 0.24306(16) 0.5677(3) 0.10715(14) 0.0326(9) Uani 1 1 d . . .
H21A H 0.2734 0.6162 0.1065 0.039 Uiso 1 1 calc R . .
H21B H 0.2178 0.6246 0.1140 0.039 Uiso 1 1 calc R . .
C22 C 0.25783(16) 0.4797(3) 0.14767(15) 0.0327(9) Uani 1 1 d . . .
H22A H 0.2832 0.4209 0.1422 0.039 Uiso 1 1 calc R . .
H22B H 0.2278 0.4342 0.1514 0.039 Uiso 1 1 calc R . .
C23 C 0.28005(17) 0.5551(4) 0.19117(15) 0.0369(10) Uani 1 1 d . . .
H23A H 0.3109 0.5965 0.1872 0.044 Uiso 1 1 calc R . .
H23B H 0.2554 0.6187 0.1940 0.044 Uiso 1 1 calc R . .
C24 C 0.2934(2) 0.4827(5) 0.23587(18) 0.0570(15) Uani 1 1 d . . .
H24A H 0.2634 0.4395 0.2398 0.086 Uiso 1 1 calc R . .
H24B H 0.3056 0.5377 0.2622 0.086 Uiso 1 1 calc R . .
H24C H 0.3200 0.4239 0.2345 0.086 Uiso 1 1 calc R . .
C25 C 0.17387(15) 0.4447(3) 0.05571(15) 0.0297(8) Uani 1 1 d . . .
H25A H 0.1825 0.3749 0.0772 0.036 Uiso 1 1 calc R . .
H25B H 0.1622 0.4115 0.0238 0.036 Uiso 1 1 calc R . .
C26 C 0.13012(16) 0.5132(4) 0.06724(16) 0.0362(10) Uani 1 1 d . . .
H26A H 0.1254 0.5919 0.0506 0.043 Uiso 1 1 calc R . .
H26B H 0.1380 0.5299 0.1010 0.043 Uiso 1 1 calc R . .
C27 C 0.08142(17) 0.4387(4) 0.05301(15) 0.0386(10) Uani 1 1 d . . .
H27A H 0.0882 0.3556 0.0657 0.046 Uiso 1 1 calc R . .
H27B H 0.0557 0.4756 0.0671 0.046 Uiso 1 1 calc R . .
C28 C 0.06028(18) 0.4308(5) 0.00079(16) 0.0459(11) Uani 1 1 d . . .
H28A H 0.0558 0.5129 -0.0124 0.069 Uiso 1 1 calc R . .
H28B H 0.0276 0.3892 -0.0060 0.069 Uiso 1 1 calc R . .
H28C H 0.0838 0.3854 -0.0130 0.069 Uiso 1 1 calc R . .
C29 C 0.25867(17) 0.4315(4) 0.04402(16) 0.0360(10) Uani 1 1 d . . .
H29A H 0.2639 0.3610 0.0654 0.043 Uiso 1 1 calc R . .
H29B H 0.2426 0.4006 0.0125 0.043 Uiso 1 1 calc R . .
C30 C 0.30977(18) 0.4813(4) 0.04335(18) 0.0435(11) Uani 1 1 d . . .
H30A H 0.3277 0.5091 0.0748 0.052 Uiso 1 1 calc R . .
H30B H 0.3059 0.5515 0.0219 0.052 Uiso 1 1 calc R . .
C31 C 0.34030(19) 0.3797(4) 0.0270(2) 0.0508(13) Uani 1 1 d . . .
H31A H 0.3407 0.3071 0.0467 0.061 Uiso 1 1 calc R . .
H31B H 0.3232 0.3572 -0.0054 0.061 Uiso 1 1 calc R . .
C32 C 0.3936(2) 0.4164(5) 0.0290(2) 0.0665(16) Uani 1 1 d . . .
H32A H 0.3935 0.4901 0.0105 0.100 Uiso 1 1 calc R . .
H32B H 0.4106 0.3508 0.0166 0.100 Uiso 1 1 calc R . .
H32C H 0.4115 0.4322 0.0614 0.100 Uiso 1 1 calc R . .
C33 C 0.21151(17) 0.6286(3) 0.02703(14) 0.0322(9) Uani 1 1 d . . .
H33A H 0.1892 0.6843 0.0389 0.039 Uiso 1 1 calc R . .
H33B H 0.2440 0.6714 0.0295 0.039 Uiso 1 1 calc R . .
C34 C 0.18762(19) 0.6045(4) -0.02395(14) 0.0396(10) Uani 1 1 d . . .
H34A H 0.1533 0.5705 -0.0276 0.047 Uiso 1 1 calc R . .
H34B H 0.2081 0.5444 -0.0361 0.047 Uiso 1 1 calc R . .
C35 C 0.18455(19) 0.7226(4) -0.05128(15) 0.0423(11) Uani 1 1 d . . .
H35A H 0.2187 0.7593 -0.0448 0.051 Uiso 1 1 calc R . .
H35B H 0.1742 0.7036 -0.0849 0.051 Uiso 1 1 calc R . .
C36 C 0.1486(3) 0.8140(5) -0.04042(18) 0.0709(19) Uani 1 1 d . . .
H36A H 0.1155 0.7760 -0.0434 0.106 Uiso 1 1 calc R . .
H36B H 0.1452 0.8822 -0.0622 0.106 Uiso 1 1 calc R . .
H36C H 0.1616 0.8436 -0.0086 0.106 Uiso 1 1 calc R . .
N12 N 0.97103(12) 0.7612(3) 0.14423(10) 0.0258(7) Uani 1 1 d . . .
C37 C 0.95065(16) 0.6371(4) 0.12694(13) 0.0319(9) Uani 1 1 d . A .
H37A H 0.9181 0.6488 0.1036 0.038 Uiso 1 1 calc R . .
H37B H 0.9744 0.5997 0.1107 0.038 Uiso 1 1 calc R . .
C38 C 0.94218(15) 0.5484(4) 0.16286(13) 0.0311(9) Uani 1 1 d . . .
H38A H 0.9177 0.5825 0.1790 0.037 Uiso 1 1 calc R A .
H38B H 0.9744 0.5335 0.1863 0.037 Uiso 1 1 calc R . .
C39 C 0.92200(16) 0.4296(4) 0.13930(15) 0.0379(10) Uani 1 1 d . A .
H39A H 0.9464 0.3971 0.1227 0.045 Uiso 1 1 calc R . .
H39B H 0.8898 0.4453 0.1160 0.045 Uiso 1 1 calc R . .
C40 C 0.91310(19) 0.3348(4) 0.17408(17) 0.0480(12) Uani 1 1 d . . .
H40A H 0.9453 0.3156 0.1962 0.072 Uiso 1 1 calc R A .
H40B H 0.8990 0.2610 0.1574 0.072 Uiso 1 1 calc R . .
H40C H 0.8894 0.3672 0.1910 0.072 Uiso 1 1 calc R . .
C41 C 1.01938(14) 0.7518(4) 0.18291(13) 0.0262(8) Uani 1 1 d . A .
H41A H 1.0298 0.8348 0.1941 0.031 Uiso 1 1 calc R . .
H41B H 1.0117 0.7068 0.2092 0.031 Uiso 1 1 calc R . .
C42 C 1.06366(14) 0.6905(3) 0.17016(13) 0.0260(8) Uani 1 1 d . . .
H42A H 1.0789 0.7463 0.1513 0.031 Uiso 1 1 calc R A .
H42B H 1.0519 0.6170 0.1514 0.031 Uiso 1 1 calc R . .
C43 C 1.10290(15) 0.6556(4) 0.21428(13) 0.0295(9) Uani 1 1 d . A .
H43A H 1.1101 0.7269 0.2352 0.035 Uiso 1 1 calc R . .
H43B H 1.0889 0.5908 0.2305 0.035 Uiso 1 1 calc R . .
C44 C 1.15171(16) 0.6115(4) 0.20471(15) 0.0363(10) Uani 1 1 d . . .
H44A H 1.1451 0.5387 0.1851 0.055 Uiso 1 1 calc R A .
H44B H 1.1759 0.5919 0.2342 0.055 Uiso 1 1 calc R . .
H44C H 1.1658 0.6752 0.1886 0.055 Uiso 1 1 calc R . .
C45 C 0.98015(14) 0.8269(3) 0.10214(12) 0.0243(8) Uani 1 1 d . A .
H45A H 0.9481 0.8268 0.0776 0.029 Uiso 1 1 calc R . .
H45B H 1.0051 0.7796 0.0903 0.029 Uiso 1 1 calc R . .
C46 C 0.99881(15) 0.9568(3) 0.10959(13) 0.0283(8) Uani 1 1 d . . .
H46A H 1.0347 0.9575 0.1273 0.034 Uiso 1 1 calc R A .
H46B H 0.9789 1.0013 0.1279 0.034 Uiso 1 1 calc R . .
C47 C 0.99351(16) 1.0195(4) 0.06277(13) 0.0305(9) Uani 1 1 d . A .
H47A H 1.0096 0.9684 0.0430 0.037 Uiso 1 1 calc R . .
H47B H 0.9572 1.0271 0.0470 0.037 Uiso 1 1 calc R . .
C48 C 1.01760(19) 1.1449(4) 0.06760(16) 0.0439(11) Uani 1 1 d . . .
H48A H 1.0014 1.1964 0.0866 0.066 Uiso 1 1 calc R A .
H48B H 1.0132 1.1813 0.0367 0.066 Uiso 1 1 calc R . .
H48C H 1.0537 1.1377 0.0826 0.066 Uiso 1 1 calc R . .
C49 C 0.93293(14) 0.8308(4) 0.16480(14) 0.0378(10) Uani 0.654(6) 1 d PD A 1
H49A H 0.9507 0.9003 0.1829 0.045 Uiso 0.654(6) 1 calc PR A 1
H49B H 0.9217 0.7765 0.1869 0.045 Uiso 0.654(6) 1 calc PR A 1
C50 C 0.8856(2) 0.8795(6) 0.1297(2) 0.0364(15) Uani 0.654(6) 1 d PD A 1
H50A H 0.8960 0.9185 0.1035 0.044 Uiso 0.654(6) 1 calc PR A 1
H50B H 0.8632 0.8104 0.1170 0.044 Uiso 0.654(6) 1 calc PR A 1
C51 C 0.8559(2) 0.9712(6) 0.1512(2) 0.0366(14) Uani 0.654(6) 1 d PD A 1
H51A H 0.8790 1.0367 0.1663 0.044 Uiso 0.654(6) 1 calc PR A 1
H51B H 0.8293 1.0083 0.1261 0.044 Uiso 0.654(6) 1 calc PR A 1
C52 C 0.8314(3) 0.9141(7) 0.1869(3) 0.0514(18) Uani 0.654(6) 1 d PD A 1
H52A H 0.8130 0.9765 0.1995 0.077 Uiso 0.654(6) 1 calc PR A 1
H52B H 0.8577 0.8788 0.2121 0.077 Uiso 0.654(6) 1 calc PR A 1
H52C H 0.8079 0.8504 0.1720 0.077 Uiso 0.654(6) 1 calc PR A 1
C49A C 0.93293(14) 0.8308(4) 0.16480(14) 0.0378(10) Uani 0.346(6) 1 d PD A 2
H49C H 0.9348 0.8003 0.1966 0.045 Uiso 0.346(6) 1 calc PR A 2
H49D H 0.9421 0.9179 0.1672 0.045 Uiso 0.346(6) 1 calc PR A 2
C50A C 0.8794(3) 0.8175(13) 0.1356(4) 0.0364(15) Uani 0.346(6) 1 d PD A 2
H50C H 0.8700 0.7308 0.1309 0.044 Uiso 0.346(6) 1 calc PR A 2
H50D H 0.8755 0.8565 0.1049 0.044 Uiso 0.346(6) 1 calc PR A 2
C51A C 0.8470(4) 0.8812(9) 0.1634(5) 0.0366(14) Uani 0.346(6) 1 d PD A 2
H51C H 0.8544 0.8455 0.1950 0.044 Uiso 0.346(6) 1 calc PR A 2
H51D H 0.8110 0.8654 0.1484 0.044 Uiso 0.346(6) 1 calc PR A 2
C52A C 0.8552(6) 1.0186(10) 0.1678(6) 0.0514(18) Uani 0.346(6) 1 d PD A 2
H52D H 0.8334 1.0530 0.1862 0.077 Uiso 0.346(6) 1 calc PR A 2
H52E H 0.8469 1.0553 0.1367 0.077 Uiso 0.346(6) 1 calc PR A 2
H52F H 0.8907 1.0354 0.1832 0.077 Uiso 0.346(6) 1 calc PR A 2
N13 N 0.40606(12) 0.5445(3) 0.39806(11) 0.0277(7) Uani 1 1 d . . .
C53 C 0.41588(15) 0.5428(4) 0.34983(13) 0.0327(9) Uani 1 1 d . . .
H53A H 0.4120 0.4582 0.3382 0.039 Uiso 1 1 calc R . .
H53B H 0.3894 0.5919 0.3289 0.039 Uiso 1 1 calc R . .
C54 C 0.46659(16) 0.5888(5) 0.34583(14) 0.0389(10) Uani 1 1 d . . .
H54A H 0.4937 0.5370 0.3646 0.047 Uiso 1 1 calc R . .
H54B H 0.4718 0.6727 0.3581 0.047 Uiso 1 1 calc R . .
C55 C 0.46928(18) 0.5869(5) 0.29457(15) 0.0496(13) Uani 1 1 d . . .
H55A H 0.4637 0.5030 0.2825 0.060 Uiso 1 1 calc R . .
H55B H 0.4420 0.6385 0.2760 0.060 Uiso 1 1 calc R . .
C56 C 0.5196(2) 0.6320(7) 0.28865(19) 0.078(2) Uani 1 1 d . . .
H56A H 0.5263 0.7132 0.3023 0.116 Uiso 1 1 calc R . .
H56B H 0.5187 0.6356 0.2555 0.116 Uiso 1 1 calc R . .
H56C H 0.5465 0.5764 0.3044 0.116 Uiso 1 1 calc R . .
C57 C 0.44471(14) 0.4685(4) 0.43216(13) 0.0282(8) Uani 1 1 d . . .
H57A H 0.4787 0.5009 0.4330 0.034 Uiso 1 1 calc R . .
H57B H 0.4390 0.4800 0.4635 0.034 Uiso 1 1 calc R . .
C58 C 0.44493(15) 0.3336(4) 0.42261(14) 0.0322(9) Uani 1 1 d . . .
H58A H 0.4474 0.3197 0.3903 0.039 Uiso 1 1 calc R . .
H58B H 0.4130 0.2968 0.4262 0.039 Uiso 1 1 calc R . .
C59 C 0.48969(15) 0.2747(4) 0.45651(15) 0.0352(10) Uani 1 1 d . . .
H59A H 0.5213 0.3109 0.4521 0.042 Uiso 1 1 calc R . .
H59B H 0.4877 0.2928 0.4887 0.042 Uiso 1 1 calc R . .
C60 C 0.49169(18) 0.1382(4) 0.45049(18) 0.0472(12) Uani 1 1 d . . .
H60A H 0.4620 0.1009 0.4578 0.071 Uiso 1 1 calc R . .
H60B H 0.5224 0.1061 0.4715 0.071 Uiso 1 1 calc R . .
H60C H 0.4919 0.1194 0.4183 0.071 Uiso 1 1 calc R . .
C61 C 0.35301(14) 0.4944(4) 0.39229(14) 0.0302(9) Uani 1 1 d . . .
H61A H 0.3293 0.5460 0.3696 0.036 Uiso 1 1 calc R . .
H61B H 0.3518 0.4121 0.3787 0.036 Uiso 1 1 calc R . .
C62 C 0.33424(14) 0.4863(4) 0.43611(14) 0.0321(9) Uani 1 1 d . . .
H62A H 0.3321 0.5686 0.4489 0.039 Uiso 1 1 calc R . .
H62B H 0.3581 0.4377 0.4598 0.039 Uiso 1 1 calc R . .
C63 C 0.28233(16) 0.4270(4) 0.42477(15) 0.0396(10) Uani 1 1 d . . .
H63A H 0.2852 0.3434 0.4135 0.048 Uiso 1 1 calc R . .
H63B H 0.2595 0.4729 0.3994 0.048 Uiso 1 1 calc R . .
C64 C 0.25905(17) 0.4219(5) 0.46653(17) 0.0481(12) Uani 1 1 d . . .
H64A H 0.2823 0.3803 0.4924 0.072 Uiso 1 1 calc R . .
H64B H 0.2270 0.3774 0.4580 0.072 Uiso 1 1 calc R . .
H64C H 0.2529 0.5046 0.4760 0.072 Uiso 1 1 calc R . .
C65 C 0.41109(15) 0.6727(4) 0.41786(14) 0.0291(8) Uani 1 1 d . . .
H65A H 0.4083 0.6683 0.4504 0.035 Uiso 1 1 calc R . .
H65B H 0.4455 0.7025 0.4186 0.035 Uiso 1 1 calc R . .
C66 C 0.37373(16) 0.7651(4) 0.39282(15) 0.0352(9) Uani 1 1 d . . .
H66A H 0.3397 0.7463 0.3970 0.042 Uiso 1 1 calc R . .
H66B H 0.3721 0.7630 0.3591 0.042 Uiso 1 1 calc R . .
C67 C 0.39011(18) 0.8906(4) 0.41223(16) 0.0414(11) Uani 1 1 d . . .
H67A H 0.3975 0.8878 0.4466 0.050 Uiso 1 1 calc R . .
H67B H 0.4216 0.9136 0.4036 0.050 Uiso 1 1 calc R . .
C68 C 0.3500(2) 0.9864(4) 0.39419(19) 0.0514(13) Uani 1 1 d . . .
H68A H 0.3427 0.9897 0.3602 0.077 Uiso 1 1 calc R . .
H68B H 0.3623 1.0657 0.4072 0.077 Uiso 1 1 calc R . .
H68C H 0.3191 0.9655 0.4036 0.077 Uiso 1 1 calc R . .
C69 C 0.4430(3) 0.5511(7) 0.1652(3) 0.094(2) Uani 1 1 d . . .
H69A H 0.4636 0.5580 0.1976 0.113 Uiso 1 1 calc R . .
H69B H 0.4660 0.5306 0.1453 0.113 Uiso 1 1 calc R . .
C70 C 0.4203(3) 0.6642(6) 0.1511(3) 0.097(3) Uani 1 1 d . . .
H70A H 0.3966 0.6832 0.1705 0.117 Uiso 1 1 calc R . .
H70B H 0.4002 0.6572 0.1185 0.117 Uiso 1 1 calc R . .
Cl1 Cl 0.40082(7) 0.43692(18) 0.16220(7) 0.0868(5) Uani 1 1 d . . .
Cl2 Cl 0.46424(6) 0.79074(17) 0.15497(6) 0.0784(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 S4 2.3681(9) . ?
Re1 S7 2.3986(9) . ?
Re1 S1 2.3997(9) . ?
Re1 S5 2.4020(9) . ?
Re1 S3 2.4161(9) . ?
Re1 S2 2.4358(9) . ?
Re1 Re2 2.6654(2) . ?
Re2 S7 2.3124(9) . ?
Re2 S5 2.3244(8) . ?
Re2 S6 2.3758(9) . ?
Re2 S8 2.3826(9) . ?
Re2 S10 2.4125(9) . ?
Re2 S9 2.4267(9) . ?
S1 C2 1.737(4) . ?
S2 C3 1.728(4) . ?
S3 C6 1.730(4) . ?
S4 C7 1.737(4) . ?
S5 C10 1.787(4) . ?
S6 C11 1.712(4) . ?
S7 C14 1.781(4) . ?
S8 C15 1.718(4) . ?
S9 C18 1.742(4) . ?
S10 C19 1.734(4) . ?
N1 C1 1.148(5) . ?
N2 C4 1.151(5) . ?
N3 C5 1.151(5) . ?
N4 C8 1.152(5) . ?
N5 C9 1.147(5) . ?
N6 C12 1.144(5) . ?
N7 C13 1.148(5) . ?
N8 C16 1.144(5) . ?
N9 C17 1.140(5) . ?
N10 C20 1.146(5) . ?
C1 C2 1.435(5) . ?
C2 C3 1.364(5) . ?
C3 C4 1.437(5) . ?
C5 C6 1.428(5) . ?
C6 C7 1.364(5) . ?
C7 C8 1.432(5) . ?
C9 C10 1.428(5) . ?
C10 C11 1.365(5) . ?
C11 C12 1.440(5) . ?
C13 C14 1.421(5) . ?
C14 C15 1.367(5) . ?
C15 C16 1.445(5) . ?
C17 C18 1.422(5) . ?
C18 C19 1.370(5) . ?
C19 C20 1.431(5) . ?
N11 C25 1.518(5) . ?
N11 C33 1.519(5) . ?
N11 C21 1.523(5) . ?
N11 C29 1.525(5) . ?
C21 C22 1.519(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.529(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.513(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.522(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.530(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.505(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.545(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.497(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.515(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.525(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.496(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N12 C37 1.516(5) . ?
N12 C45 1.517(5) . ?
N12 C41 1.523(5) . ?
N12 C49 1.536(5) . ?
C37 C38 1.506(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.521(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.530(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.513(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.522(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.511(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.518(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.526(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.522(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.542(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.530(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.522(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C50A C51A 1.522(6) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C51A C52A 1.530(6) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
N13 C57 1.520(5) . ?
N13 C61 1.520(5) . ?
N13 C53 1.521(5) . ?
N13 C65 1.522(5) . ?
C53 C54 1.507(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.542(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.513(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.513(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.522(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.517(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.515(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.521(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.528(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.501(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.521(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.520(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.407(9) . ?
C69 Cl1 1.693(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 Cl2 1.824(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 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
S4 Re1 S7 104.64(3) . . ?
S4 Re1 S1 166.40(3) . . ?
S7 Re1 S1 84.89(3) . . ?
S4 Re1 S5 82.98(3) . . ?
S7 Re1 S5 108.31(3) . . ?
S1 Re1 S5 103.49(3) . . ?
S4 Re1 S3 84.66(3) . . ?
S7 Re1 S3 84.18(3) . . ?
S1 Re1 S3 86.73(3) . . ?
S5 Re1 S3 164.30(3) . . ?
S4 Re1 S2 84.61(3) . . ?
S7 Re1 S2 164.02(3) . . ?
S1 Re1 S2 84.00(3) . . ?
S5 Re1 S2 85.48(3) . . ?
S3 Re1 S2 83.76(3) . . ?
S4 Re1 Re2 95.12(2) . . ?
S7 Re1 Re2 54.03(2) . . ?
S1 Re1 Re2 98.36(2) . . ?
S5 Re1 Re2 54.30(2) . . ?
S3 Re1 Re2 136.85(2) . . ?
S2 Re1 Re2 139.31(2) . . ?
S7 Re2 S5 114.12(3) . . ?
S7 Re2 S6 97.40(3) . . ?
S5 Re2 S6 86.96(3) . . ?
S7 Re2 S8 87.52(3) . . ?
S5 Re2 S8 100.44(3) . . ?
S6 Re2 S8 168.61(3) . . ?
S7 Re2 S10 163.51(3) . . ?
S5 Re2 S10 80.72(3) . . ?
S6 Re2 S10 90.26(3) . . ?
S8 Re2 S10 82.49(3) . . ?
S7 Re2 S9 81.67(3) . . ?
S5 Re2 S9 161.28(3) . . ?
S6 Re2 S9 80.80(3) . . ?
S8 Re2 S9 89.81(3) . . ?
S10 Re2 S9 85.20(3) . . ?
S7 Re2 Re1 57.09(2) . . ?
S5 Re2 Re1 57.06(2) . . ?
S6 Re2 Re1 95.49(2) . . ?
S8 Re2 Re1 95.81(2) . . ?
S10 Re2 Re1 136.87(2) . . ?
S9 Re2 Re1 137.93(2) . . ?
C2 S1 Re1 103.41(12) . . ?
C3 S2 Re1 102.40(13) . . ?
C6 S3 Re1 102.11(13) . . ?
C7 S4 Re1 103.12(13) . . ?
C10 S5 Re2 103.91(12) . . ?
C10 S5 Re1 109.68(12) . . ?
Re2 S5 Re1 68.63(2) . . ?
C11 S6 Re2 103.78(13) . . ?
C14 S7 Re2 104.13(13) . . ?
C14 S7 Re1 107.75(13) . . ?
Re2 S7 Re1 68.88(2) . . ?
C15 S8 Re2 102.79(13) . . ?
C18 S9 Re2 103.90(12) . . ?
C19 S10 Re2 104.39(13) . . ?
N1 C1 C2 178.4(4) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 S1 122.2(3) . . ?
C1 C2 S1 118.2(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 S2 123.2(3) . . ?
C4 C3 S2 116.6(3) . . ?
N2 C4 C3 177.8(4) . . ?
N3 C5 C6 176.7(4) . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 S3 122.7(3) . . ?
C5 C6 S3 115.4(3) . . ?
C6 C7 C8 122.7(4) . . ?
C6 C7 S4 122.0(3) . . ?
C8 C7 S4 115.2(3) . . ?
N4 C8 C7 177.7(4) . . ?
N5 C9 C10 176.5(4) . . ?
C11 C10 C9 123.6(3) . . ?
C11 C10 S5 121.0(3) . . ?
C9 C10 S5 115.4(3) . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 S6 123.6(3) . . ?
C12 C11 S6 114.6(3) . . ?
N6 C12 C11 175.4(4) . . ?
N7 C13 C14 177.0(5) . . ?
C15 C14 C13 123.6(3) . . ?
C15 C14 S7 120.9(3) . . ?
C13 C14 S7 115.4(3) . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 S8 124.1(3) . . ?
C16 C15 S8 116.2(3) . . ?
N8 C16 C15 178.2(5) . . ?
N9 C17 C18 178.9(4) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 S9 123.1(3) . . ?
C17 C18 S9 117.0(3) . . ?
C18 C19 C20 122.2(3) . . ?
C18 C19 S10 123.4(3) . . ?
C20 C19 S10 114.4(3) . . ?
N10 C20 C19 176.3(4) . . ?
C25 N11 C33 111.8(3) . . ?
C25 N11 C21 111.4(3) . . ?
C33 N11 C21 105.1(3) . . ?
C25 N11 C29 106.0(3) . . ?
C33 N11 C29 111.2(3) . . ?
C21 N11 C29 111.4(3) . . ?
C22 C21 N11 119.1(3) . . ?
C22 C21 H21A 107.5 . . ?
N11 C21 H21A 107.5 . . ?
C22 C21 H21B 107.5 . . ?
N11 C21 H21B 107.5 . . ?
H21A C21 H21B 107.0 . . ?
C21 C22 C23 107.1(3) . . ?
C21 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
C24 C23 C22 114.4(4) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N11 C25 C26 115.9(3) . . ?
N11 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
N11 C25 H25B 108.3 . . ?
C26 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 110.4(3) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 113.4(4) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N11 117.3(3) . . ?
C30 C29 H29A 108.0 . . ?
N11 C29 H29A 108.0 . . ?
C30 C29 H29B 108.0 . . ?
N11 C29 H29B 108.0 . . ?
H29A C29 H29B 107.2 . . ?
C29 C30 C31 108.3(4) . . ?
C29 C30 H30A 110.0 . . ?
C31 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
C32 C31 C30 112.7(4) . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N11 116.0(3) . . ?
C34 C33 H33A 108.3 . . ?
N11 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
N11 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 109.6(3) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C34 114.3(4) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 N12 C45 105.8(3) . . ?
C37 N12 C41 111.8(3) . . ?
C45 N12 C41 111.4(3) . . ?
C37 N12 C49 110.9(3) . . ?
C45 N12 C49 110.8(3) . . ?
C41 N12 C49 106.3(3) . . ?
C38 C37 N12 116.9(3) . . ?
C38 C37 H37A 108.1 . . ?
N12 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
N12 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 C39 109.5(3) . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C38 C39 C40 112.1(4) . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N12 116.0(3) . . ?
C42 C41 H41A 108.3 . . ?
N12 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
N12 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43 109.5(3) . . ?
C41 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 112.7(3) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N12 C45 C46 116.6(3) . . ?
N12 C45 H45A 108.1 . . ?
C46 C45 H45A 108.1 . . ?
N12 C45 H45B 108.1 . . ?
C46 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C45 C46 C47 109.9(3) . . ?
C45 C46 H46A 109.7 . . ?
C47 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C47 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C48 C47 C46 112.6(3) . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N12 C49 C50 116.2(4) . . ?
N12 C49 H49A 108.2 . . ?
C50 C49 H49A 108.2 . . ?
N12 C49 H49B 108.2 . . ?
C50 C49 H49B 108.2 . . ?
H49A C49 H49B 107.4 . . ?
C51 C50 C49 113.0(5) . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C52 C51 C50 112.8(6) . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51A C50A H50C 110.8 . . ?
C51A C50A H50D 110.8 . . ?
H50C C50A H50D 108.9 . . ?
C50A C51A C52A 114.1(12) . . ?
C50A C51A H51C 108.7 . . ?
C52A C51A H51C 108.7 . . ?
C50A C51A H51D 108.7 . . ?
C52A C51A H51D 108.7 . . ?
H51C C51A H51D 107.6 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C57 N13 C61 111.1(3) . . ?
C57 N13 C53 111.4(3) . . ?
C61 N13 C53 106.0(3) . . ?
C57 N13 C65 105.8(3) . . ?
C61 N13 C65 111.9(3) . . ?
C53 N13 C65 110.8(3) . . ?
C54 C53 N13 116.8(3) . . ?
C54 C53 H53A 108.1 . . ?
N13 C53 H53A 108.1 . . ?
C54 C53 H53B 108.1 . . ?
N13 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
C53 C54 C55 110.1(3) . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.2 . . ?
C56 C55 C54 112.2(4) . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N13 116.8(3) . . ?
C58 C57 H57A 108.1 . . ?
N13 C57 H57A 108.1 . . ?
C58 C57 H57B 108.1 . . ?
N13 C57 H57B 108.1 . . ?
H57A C57 H57B 107.3 . . ?
C57 C58 C59 109.5(3) . . ?
C57 C58 H58A 109.8 . . ?
C59 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C59 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
C60 C59 C58 113.0(4) . . ?
C60 C59 H59A 109.0 . . ?
C58 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C58 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N13 116.2(3) . . ?
C62 C61 H61A 108.2 . . ?
N13 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
N13 C61 H61B 108.2 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 C63 109.3(3) . . ?
C61 C62 H62A 109.8 . . ?
C63 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
C63 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C62 C63 C64 112.9(4) . . ?
C62 C63 H63A 109.0 . . ?
C64 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
C64 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N13 116.9(3) . . ?
C66 C65 H65A 108.1 . . ?
N13 C65 H65A 108.1 . . ?
C66 C65 H65B 108.1 . . ?
N13 C65 H65B 108.1 . . ?
H65A C65 H65B 107.3 . . ?
C65 C66 C67 109.2(3) . . ?
C65 C66 H66A 109.8 . . ?
C67 C66 H66A 109.8 . . ?
C65 C66 H66B 109.8 . . ?
C67 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
C68 C67 C66 112.3(4) . . ?
C68 C67 H67A 109.2 . . ?
C66 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
C66 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 Cl1 113.5(6) . . ?
C70 C69 H69A 108.9 . . ?
Cl1 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
Cl1 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C69 C70 Cl2 115.1(5) . . ?
C69 C70 H70A 108.5 . . ?
Cl2 C70 H70A 108.5 . . ?
C69 C70 H70B 108.5 . . ?
Cl2 C70 H70B 108.5 . . ?
H70A C70 H70B 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.94
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.110
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# 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_JPD292_0m
_database_code_depnum_ccdc_archive 'CCDC 1024623'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 N4 O Re S4, C16 H36 N'
_chemical_formula_sum            'C24 H36 N5 O Re S4'
_chemical_formula_weight         725.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5743(8)
_cell_length_b                   11.7501(8)
_cell_length_c                   12.5007(8)
_cell_angle_alpha                86.4890(10)
_cell_angle_beta                 86.7430(10)
_cell_angle_gamma                60.9870(10)
_cell_volume                     1483.23(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.74

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.213
_exptl_absorpt_coefficient_mu    4.403
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.454
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_T_max  0.4539
_exptl_absorpt_process_details   'APEX2 SCALE (Bruker-AXS, 2009)'

_exptl_special_details           
; 
 The diffraction data were obtained from 3 sets of 400 frames, 
 each of width 0.5 deg. in ω, collected at φ = 0.00, 
 90.00 and 180.00 deg. and 2 sets of 800 frames, each of 
 width 0.45 deg in φ, collected at ω = -30.00 and 210.00 
 deg. The scan time was 10 sec/frame. 
;

_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 APEX-I CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25755
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.553
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7092
_reflns_number_gt                6976
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008a)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008a)'

_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. H-atoms were placed in 
 calculated positions (C---H = 0.98 - 0.99 Å) and included as riding 
 contributions with isotropic displacement parameters 1.2 - 1.5 times those 
 of the attached carbon atoms. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0141P)²+0.6605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00152(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7092
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0142
_refine_ls_wR_factor_ref         0.0360
_refine_ls_wR_factor_gt          0.0358
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.89590(2) 0.82563(2) 0.57930(2) 0.01355(3) Uani 1 1 d . . . . .
S1 S 1.06200(4) 0.65067(4) 0.48996(3) 0.01849(8) Uani 1 1 d . . . . .
S2 S 0.85304(4) 0.93405(4) 0.41335(3) 0.01646(8) Uani 1 1 d . . . . .
S3 S 0.66730(4) 0.94186(4) 0.60057(3) 0.01639(8) Uani 1 1 d . . . . .
S4 S 0.88068(4) 0.66496(4) 0.68764(3) 0.01779(8) Uani 1 1 d . . . . .
O1 O 0.96537(12) 0.89144(12) 0.65219(10) 0.0208(2) Uani 1 1 d . . . . .
N1 N 1.28903(17) 0.58202(17) 0.24760(14) 0.0303(4) Uani 1 1 d . . . . .
N2 N 1.00470(16) 0.94067(15) 0.14666(12) 0.0237(3) Uani 1 1 d . . . . .
N3 N 0.39403(16) 0.98608(16) 0.79221(14) 0.0277(3) Uani 1 1 d . . . . .
N4 N 0.67785(16) 0.63458(16) 0.91832(13) 0.0264(3) Uani 1 1 d . . . . .
C1 C 1.08178(16) 0.71809(16) 0.36533(13) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.99111(16) 0.83911(16) 0.33242(13) 0.0159(3) Uani 1 1 d . . . . .
C3 C 0.63057(16) 0.86386(16) 0.71082(13) 0.0162(3) Uani 1 1 d . . . . .
C4 C 0.72292(16) 0.74593(16) 0.74924(13) 0.0171(3) Uani 1 1 d . . . . .
C5 C 1.19631(18) 0.64085(17) 0.30010(14) 0.0218(3) Uani 1 1 d . . . . .
C6 C 1.00021(16) 0.89481(16) 0.22920(13) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.49953(17) 0.93066(17) 0.75660(13) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.69679(17) 0.68365(17) 0.84222(14) 0.0197(3) Uani 1 1 d . . . . .
N5 N 0.72648(13) 0.34210(12) 0.15613(10) 0.0125(2) Uani 1 1 d . . . . .
C9 C 0.87349(15) 0.28005(16) 0.12810(13) 0.0145(3) Uani 1 1 d . . . . .
H9A H 0.9085 0.1852 0.1226 0.017 Uiso 1 1 calc R U . . .
H9B H 0.9182 0.2926 0.1879 0.017 Uiso 1 1 calc R U . . .
C10 C 0.91039(16) 0.33191(16) 0.02487(13) 0.0175(3) Uani 1 1 d . . . . .
H10A H 0.8797 0.4261 0.0298 0.021 Uiso 1 1 calc R U . . .
H10B H 0.8670 0.3200 -0.0363 0.021 Uiso 1 1 calc R U . . .
C11 C 1.05988(18) 0.2588(2) 0.00680(15) 0.0274(4) Uani 1 1 d . . . . .
H11A H 1.0894 0.1651 -0.0003 0.033 Uiso 1 1 calc R U . . .
H11B H 1.1026 0.2675 0.0699 0.033 Uiso 1 1 calc R U . . .
C12 C 1.1033(2) 0.3105(3) -0.09358(17) 0.0364(5) Uani 1 1 d . . . . .
H12A H 1.0614 0.3018 -0.1562 0.055 Uiso 1 1 calc R U . . .
H12B H 1.1996 0.2605 -0.1033 0.055 Uiso 1 1 calc R U . . .
H12C H 1.0769 0.4025 -0.0857 0.055 Uiso 1 1 calc R U . . .
C13 C 0.66872(16) 0.48700(15) 0.17332(13) 0.0145(3) Uani 1 1 d . . . . .
H13A H 0.5727 0.5243 0.1891 0.017 Uiso 1 1 calc R U . . .
H13B H 0.6797 0.5294 0.1055 0.017 Uiso 1 1 calc R U . . .
C14 C 0.72926(16) 0.52105(16) 0.26280(13) 0.0173(3) Uani 1 1 d . . . . .
H14A H 0.8206 0.5011 0.2414 0.021 Uiso 1 1 calc R U . . .
H14B H 0.7330 0.4679 0.3284 0.021 Uiso 1 1 calc R U . . .
C15 C 0.64657(17) 0.66548(16) 0.28585(14) 0.0192(3) Uani 1 1 d . . . . .
H15A H 0.6368 0.7178 0.2185 0.023 Uiso 1 1 calc R U . . .
H15B H 0.5572 0.6835 0.3122 0.023 Uiso 1 1 calc R U . . .
C16 C 0.7092(2) 0.70663(18) 0.36888(15) 0.0253(4) Uani 1 1 d . . . . .
H16A H 0.7227 0.6523 0.4346 0.038 Uiso 1 1 calc R U . . .
H16B H 0.6506 0.7982 0.3849 0.038 Uiso 1 1 calc R U . . .
H16C H 0.7944 0.6958 0.3405 0.038 Uiso 1 1 calc R U . . .
C17 C 0.71210(15) 0.27028(15) 0.25766(12) 0.0146(3) Uani 1 1 d . . . . .
H17A H 0.7364 0.1804 0.2396 0.018 Uiso 1 1 calc R U . . .
H17B H 0.7759 0.2643 0.3101 0.018 Uiso 1 1 calc R U . . .
C18 C 0.57477(16) 0.33247(17) 0.31089(14) 0.0188(3) Uani 1 1 d . . . . .
H18A H 0.5110 0.3334 0.2609 0.023 Uiso 1 1 calc R U . . .
H18B H 0.5477 0.4238 0.3264 0.023 Uiso 1 1 calc R U . . .
C19 C 0.57053(17) 0.25914(17) 0.41509(14) 0.0199(3) Uani 1 1 d . . . . .
H19A H 0.4775 0.2950 0.4411 0.024 Uiso 1 1 calc R U . . .
H19B H 0.6040 0.1664 0.3999 0.024 Uiso 1 1 calc R U . . .
C20 C 0.6515(2) 0.2671(2) 0.50367(14) 0.0262(4) Uani 1 1 d . . . . .
H20A H 0.7451 0.2247 0.4812 0.039 Uiso 1 1 calc R U . . .
H20B H 0.6400 0.2230 0.5692 0.039 Uiso 1 1 calc R U . . .
H20C H 0.6213 0.3586 0.5175 0.039 Uiso 1 1 calc R U . . .
C21 C 0.65151(15) 0.33120(15) 0.06459(13) 0.0150(3) Uani 1 1 d . . . . .
H21A H 0.5578 0.3656 0.0882 0.018 Uiso 1 1 calc R U . . .
H21B H 0.6542 0.3878 0.0036 0.018 Uiso 1 1 calc R U . . .
C22 C 0.70193(16) 0.19497(16) 0.02454(13) 0.0167(3) Uani 1 1 d . . . . .
H22A H 0.6914 0.1387 0.0822 0.020 Uiso 1 1 calc R U . . .
H22B H 0.7970 0.1565 0.0042 0.020 Uiso 1 1 calc R U . . .
C23 C 0.62387(17) 0.20252(17) -0.07216(14) 0.0213(3) Uani 1 1 d . . . . .
H23A H 0.6348 0.2592 -0.1291 0.026 Uiso 1 1 calc R U . . .
H23B H 0.5288 0.2428 -0.0512 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6681(2) 0.06891(19) -0.11661(17) 0.0302(4) Uani 1 1 d . . . . .
H24A H 0.7629 0.0274 -0.1353 0.045 Uiso 1 1 calc R U . . .
H24B H 0.6186 0.0791 -0.1808 0.045 Uiso 1 1 calc R U . . .
H24C H 0.6513 0.0145 -0.0623 0.045 Uiso 1 1 calc R U . . .


_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 O1 1.6875(11) . ?
Re1 S2 2.3136(4) . ?
Re1 S1 2.3180(4) . ?
Re1 S3 2.3229(4) . ?
Re1 S4 2.3263(4) . ?
S1 C1 1.7582(17) . ?
S2 C2 1.7455(17) . ?
S3 C3 1.7541(17) . ?
S4 C4 1.7541(17) . ?
N1 C5 1.147(2) . ?
N2 C6 1.145(2) . ?
N3 C7 1.147(2) . ?
N4 C8 1.148(2) . ?
C1 C2 1.350(2) . ?
C1 C5 1.431(2) . ?
C2 C6 1.433(2) . ?
C3 C4 1.354(2) . ?
C3 C7 1.430(2) . ?
C4 C8 1.431(2) . ?
N5 C9 1.5198(19) . ?
N5 C13 1.5219(19) . ?
N5 C21 1.5223(19) . ?
N5 C17 1.5270(19) . ?
C9 C10 1.521(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.526(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.523(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.524(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.529(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.526(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.521(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.523(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Re1 S2 106.99(4) . . ?
O1 Re1 S1 108.81(4) . . ?
S2 Re1 S1 85.663(15) . . ?
O1 Re1 S3 109.76(4) . . ?
S2 Re1 S3 82.635(14) . . ?
S1 Re1 S3 141.429(15) . . ?
O1 Re1 S4 107.16(4) . . ?
S2 Re1 S4 145.842(15) . . ?
S1 Re1 S4 84.007(15) . . ?
S3 Re1 S4 85.435(14) . . ?
C1 S1 Re1 104.48(6) . . ?
C2 S2 Re1 104.97(6) . . ?
C3 S3 Re1 104.51(6) . . ?
C4 S4 Re1 104.19(6) . . ?
C2 C1 C5 121.21(15) . . ?
C2 C1 S1 120.75(13) . . ?
C5 C1 S1 118.04(13) . . ?
C1 C2 C6 122.39(15) . . ?
C1 C2 S2 121.02(13) . . ?
C6 C2 S2 116.56(12) . . ?
C4 C3 C7 122.48(15) . . ?
C4 C3 S3 120.80(13) . . ?
C7 C3 S3 116.72(12) . . ?
C3 C4 C8 121.59(16) . . ?
C3 C4 S4 120.92(13) . . ?
C8 C4 S4 117.49(13) . . ?
N1 C5 C1 177.9(2) . . ?
N2 C6 C2 178.59(19) . . ?
N3 C7 C3 178.83(19) . . ?
N4 C8 C4 178.18(18) . . ?
C9 N5 C13 110.89(12) . . ?
C9 N5 C21 110.77(12) . . ?
C13 N5 C21 106.21(11) . . ?
C9 N5 C17 106.60(11) . . ?
C13 N5 C17 111.34(12) . . ?
C21 N5 C17 111.10(11) . . ?
N5 C9 C10 115.58(13) . . ?
N5 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N5 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 C11 109.35(14) . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C10 C11 C12 111.71(17) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 C14 115.29(13) . . ?
N5 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N5 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 110.01(13) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 111.95(14) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N5 115.09(13) . . ?
C18 C17 H17A 108.5 . . ?
N5 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
N5 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 111.84(13) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 113.70(14) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N5 115.92(13) . . ?
C22 C21 H21A 108.3 . . ?
N5 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
N5 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 109.26(13) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 C24 112.41(15) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.814
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.075

_shelxl_version_number           2014-3

