# 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. 
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data_pmdipak060112_0m
_database_code_depnum_ccdc_archive 'CCDC 878521'
_audit_update_record             
;
2015-05-23 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_pmdipak060112_0m    
;
PROBLEM: The ratio of given/expected molecular weight as
RESPONSE:The structure contains a half of disordered acetone solvent located at inversion center.
The hydrogen atoms are fixed for the acetone; however, they are included in the structure factor calculation.
;
_vrf_CHEMW03_pmdipak060112_0m    
;
PROBLEM: The ratio of given/expected molecular weight as
RESPONSE: See above
;
_vrf_PLAT041_pmdipak060112_0m    
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check
RESPONSE: See above
;
_vrf_PLAT068_pmdipak060112_0m    
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)... Please Check
RESPONSE: See above
;
_vrf_PLAT242_pmdipak060112_0m    
;
PROBLEM: Low Ueq as Compared to Neighbors for ..... N8 Check
RESPONSE: The atom has been correctly assigned as Nitrogen
;
_vrf_PLAT244_pmdipak060112_0m    
;
PROBLEM: Low ?Solvent? Ueq as Compared to Neighbors of C22 Check
RESPONSE: The atom has been correctly assigned as carbon
;
_vrf_PLAT342_pmdipak060112_0m    
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0106 Ang.
RESPONSE: The crystal diffracted weakly at higher angle. Further, the data was collected at room temp.
;
# end Validation Reply Form
_audit_creation_date             2015-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 N8 O12 Re2 S2, C3 H6 O, C1.5 O0.5'
_chemical_formula_sum            'C25 H23 N8 O14 Re2 S2'
_chemical_formula_weight         1096.03
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.154(4)
_cell_length_b                   10.283(4)
_cell_length_c                   18.591(8)
_cell_angle_alpha                94.160(9)
_cell_angle_beta                 101.027(9)
_cell_angle_gamma                110.970(8)
_cell_volume                     1757.9(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.074
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.005226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.6117 before and 0.0815 after correction.
The Ratio of minimum to maximum transmission is 0.0052.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16540
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4799
_reflns_number_total             6163
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6163
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C24
 1.54 with sigma of 0.02
3. Others
 Fixed Sof: O14(0.5) C24(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N5(H5), C5(H5A), C7(H7), C8(H8), C15(H15), C17(H17), C18(H18)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.74210(2) -0.04526(2) 0.19509(2) 0.03534(8) Uani 1 1 d . . . . .
Re2 Re 0.37033(2) -0.04534(2) 0.13856(2) 0.03440(8) Uani 1 1 d . . . . .
S1 S 0.51914(15) -0.12378(14) 0.23979(8) 0.0354(3) Uani 1 1 d . . . . .
S2 S 0.60585(16) 0.07114(15) 0.10849(8) 0.0366(3) Uani 1 1 d . . . . .
O1 O 0.6357(5) -0.2976(5) 0.0712(3) 0.0729(15) Uani 1 1 d . . . . .
O2 O 1.0301(5) 0.0841(5) 0.1499(3) 0.0713(15) Uani 1 1 d . . . . .
O3 O 0.8694(6) -0.2133(5) 0.2948(3) 0.0743(15) Uani 1 1 d . . . . .
O4 O 1.0412(4) 0.4836(4) 0.3319(2) 0.0434(10) Uani 1 1 d . . . . .
O5 O 1.2463(6) 0.7234(5) 0.3387(3) 0.0854(17) Uani 1 1 d . . . . .
O6 O 1.1739(5) 0.8248(5) 0.4218(3) 0.0765(15) Uani 1 1 d . . . . .
O7 O 0.1929(5) 0.0406(5) 0.0124(3) 0.0709(14) Uani 1 1 d . . . . .
O8 O 0.2983(5) -0.3176(5) 0.0348(3) 0.0685(14) Uani 1 1 d . . . . .
O9 O 0.0960(5) -0.1816(5) 0.1939(3) 0.0773(16) Uani 1 1 d . . . . .
O10 O 0.3412(4) 0.3306(5) 0.3462(2) 0.0524(11) Uani 1 1 d . . . . .
O11 O 0.3823(8) 0.6039(7) 0.4780(3) 0.117(2) Uani 1 1 d . . . . .
O12 O 0.2260(8) 0.3929(9) 0.4508(4) 0.116(3) Uani 1 1 d . . . . .
O13 O 1.0273(8) 0.3883(9) 0.1101(5) 0.154(3) Uani 1 1 d . . . . .
N1 N 0.4887(5) 0.0008(5) 0.3611(3) 0.0416(12) Uani 1 1 d . . . . .
H1 H 0.4101 -0.0731 0.3528 0.050 Uiso 1 1 calc R . . . .
N2 N 0.6989(5) 0.1240(4) 0.3301(2) 0.0341(11) Uani 1 1 d . . . . .
N3 N 0.7874(4) 0.1292(4) 0.2818(2) 0.0327(11) Uani 1 1 d . . . . .
N4 N 1.1644(6) 0.7230(6) 0.3791(3) 0.0592(16) Uani 1 1 d . . . . .
N5 N 0.7586(5) 0.3442(5) 0.1451(3) 0.0492(13) Uani 1 1 d . . . . .
H5 H 0.8131 0.3233 0.1200 0.059 Uiso 1 1 calc R . . . .
N6 N 0.5644(5) 0.2747(5) 0.1955(2) 0.0370(11) Uani 1 1 d . . . . .
N7 N 0.4448(5) 0.1642(5) 0.2038(2) 0.0353(11) Uani 1 1 d . . . . .
N8 N 0.3302(9) 0.4874(9) 0.4418(4) 0.077(2) Uani 1 1 d . . . . .
C1 C 0.6778(7) -0.2016(7) 0.1159(4) 0.0498(17) Uani 1 1 d . . . . .
C2 C 0.9210(7) 0.0349(7) 0.1655(4) 0.0500(17) Uani 1 1 d . . . . .
C3 C 0.8248(7) -0.1465(6) 0.2581(4) 0.0467(16) Uani 1 1 d . . . . .
C4 C 0.5772(6) 0.0127(5) 0.3157(3) 0.0347(13) Uani 1 1 d . . . . .
C5 C 0.8948(6) 0.2481(6) 0.2915(3) 0.0375(14) Uani 1 1 d . . . . .
H5A H 0.9617 0.2539 0.2627 0.045 Uiso 1 1 calc R . . . .
C6 C 0.9226(5) 0.3716(6) 0.3411(3) 0.0349(14) Uani 1 1 d . . . . .
C7 C 0.8644(6) 0.4160(6) 0.3932(3) 0.0425(15) Uani 1 1 d . . . . .
H7 H 0.7853 0.3609 0.4103 0.051 Uiso 1 1 calc R . . . .
C8 C 0.9462(6) 0.5610(6) 0.4166(4) 0.0487(16) Uani 1 1 d . . . . .
H8 H 0.9319 0.6212 0.4513 0.058 Uiso 1 1 calc R . . . .
C9 C 1.0483(6) 0.5933(6) 0.3781(3) 0.0456(16) Uani 1 1 d . . . . .
C10 C 0.5191(7) 0.1076(7) 0.4243(3) 0.0502(16) Uani 1 1 d . . . . .
H10A H 0.6078 0.1179 0.4580 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.4410 0.0796 0.4492 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.5284 0.1959 0.4075 0.075 Uiso 1 1 calc GR . . . .
C11 C 0.2623(7) 0.0121(6) 0.0593(4) 0.0435(15) Uani 1 1 d . . . . .
C12 C 0.3238(6) -0.2168(7) 0.0751(3) 0.0446(15) Uani 1 1 d . . . . .
C13 C 0.1991(7) -0.1306(6) 0.1723(4) 0.0477(16) Uani 1 1 d . . . . .
C14 C 0.6415(6) 0.2424(6) 0.1547(3) 0.0357(13) Uani 1 1 d . . . . .
C15 C 0.3822(6) 0.1970(6) 0.2524(3) 0.0393(14) Uani 1 1 d . . . . .
H15 H 0.3001 0.1258 0.2594 0.047 Uiso 1 1 calc R . . . .
C16 C 0.4260(6) 0.3315(7) 0.2966(3) 0.0421(15) Uani 1 1 d . . . . .
C17 C 0.5300(7) 0.4617(7) 0.3055(4) 0.0562(18) Uani 1 1 d . . . . .
H17 H 0.6016 0.4910 0.2790 0.067 Uiso 1 1 calc R . . . .
C18 C 0.5092(9) 0.5449(8) 0.3628(4) 0.067(2) Uani 1 1 d . . . . .
H18 H 0.5640 0.6393 0.3818 0.080 Uiso 1 1 calc R . . . .
C19 C 0.3950(8) 0.4601(8) 0.3838(4) 0.0600(19) Uani 1 1 d . . . . .
C20 C 0.7971(7) 0.4905(6) 0.1761(4) 0.063(2) Uani 1 1 d . . . . .
H20A H 0.7209 0.5211 0.1556 0.095 Uiso 1 1 calc GR . . . .
H20B H 0.8856 0.5482 0.1642 0.095 Uiso 1 1 calc GR . . . .
H20C H 0.8103 0.4989 0.2290 0.095 Uiso 1 1 calc GR . . . .
C21 C 1.2680(11) 0.4119(12) 0.1232(7) 0.174(6) Uani 1 1 d . . . . .
H21A H 1.2857 0.4550 0.1735 0.260 Uiso 1 1 calc GR . . . .
H21B H 1.3327 0.4747 0.0981 0.260 Uiso 1 1 calc GR . . . .
H21C H 1.2841 0.3254 0.1229 0.260 Uiso 1 1 calc GR . . . .
C22 C 1.1218(9) 0.3832(9) 0.0860(6) 0.079(2) Uani 1 1 d . . . . .
C23 C 1.0857(10) 0.3330(10) 0.0049(6) 0.117(3) Uani 1 1 d . . . . .
H23A H 1.0777 0.2370 -0.0033 0.175 Uiso 1 1 calc GR . . . .
H23B H 1.1609 0.3908 -0.0165 0.175 Uiso 1 1 calc GR . . . .
H23C H 0.9952 0.3390 -0.0178 0.175 Uiso 1 1 calc GR . . . .
C25 C 1.0126(19) 0.0702(14) 0.4445(6) 0.172(6) Uani 1 1 d D . . . .
O14 O 0.7772(19) -0.1310(15) 0.4571(9) 0.155(6) Uani 0.5 1 d . . P . .
C24 C 0.910(2) -0.046(2) 0.4833(11) 0.131(10) Uani 0.5 1 d D . P . .


_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 S1 2.4446(17) . ?
Re1 S2 2.5596(16) . ?
Re1 N3 2.175(4) . ?
Re1 C1 1.928(7) . ?
Re1 C2 1.912(7) . ?
Re1 C3 1.894(7) . ?
Re2 S1 2.5456(16) . ?
Re2 S2 2.4544(17) . ?
Re2 N7 2.188(4) . ?
Re2 C11 1.922(7) . ?
Re2 C12 1.900(6) . ?
Re2 C13 1.895(7) . ?
S1 C4 1.763(5) . ?
S2 C14 1.782(6) . ?
O1 C1 1.136(7) . ?
O2 C2 1.146(7) . ?
O3 C3 1.147(7) . ?
O4 C6 1.386(6) . ?
O4 C9 1.339(7) . ?
O5 N4 1.221(7) . ?
O6 N4 1.231(7) . ?
O7 C11 1.137(7) . ?
O8 C12 1.151(7) . ?
O9 C13 1.153(7) . ?
O10 C16 1.375(7) . ?
O10 C19 1.326(7) . ?
O11 N8 1.208(8) . ?
O12 N8 1.203(9) . ?
O13 C22 1.149(9) . ?
N1 H1 0.8600 . ?
N1 C4 1.328(6) . ?
N1 C10 1.454(7) . ?
N2 N3 1.379(6) . ?
N2 C4 1.314(6) . ?
N3 C5 1.286(6) . ?
N4 C9 1.425(7) . ?
N5 H5 0.8600 . ?
N5 C14 1.327(7) . ?
N5 C20 1.454(7) . ?
N6 N7 1.378(6) . ?
N6 C14 1.294(7) . ?
N7 C15 1.291(6) . ?
N8 C19 1.427(9) . ?
C5 H5A 0.9300 . ?
C5 C6 1.421(7) . ?
C6 C7 1.358(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.409(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.330(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.428(8) . ?
C16 C17 1.351(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.413(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.324(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.426(11) . ?
C22 C23 1.489(12) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C24 1.50(2) 2_756 ?
C25 C24 1.600(18) . ?
O14 C24 1.29(2) . ?
C24 C25 1.50(2) 2_756 ?
C24 C24 1.69(4) 2_756 ?

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
S1 Re1 S2 83.08(5) . . ?
N3 Re1 S1 78.66(12) . . ?
N3 Re1 S2 87.47(12) . . ?
C1 Re1 S1 95.62(19) . . ?
C1 Re1 S2 87.87(19) . . ?
C1 Re1 N3 173.0(2) . . ?
C2 Re1 S1 174.11(19) . . ?
C2 Re1 S2 95.31(19) . . ?
C2 Re1 N3 95.6(2) . . ?
C2 Re1 C1 90.0(3) . . ?
C3 Re1 S1 92.28(19) . . ?
C3 Re1 S2 174.26(19) . . ?
C3 Re1 N3 94.9(2) . . ?
C3 Re1 C1 89.2(3) . . ?
C3 Re1 C2 89.6(3) . . ?
S2 Re2 S1 83.18(5) . . ?
N7 Re2 S1 91.09(12) . . ?
N7 Re2 S2 78.70(12) . . ?
C11 Re2 S1 177.62(18) . . ?
C11 Re2 S2 95.09(18) . . ?
C11 Re2 N7 90.2(2) . . ?
C12 Re2 S1 90.14(18) . . ?
C12 Re2 S2 94.32(18) . . ?
C12 Re2 N7 172.7(2) . . ?
C12 Re2 C11 88.4(2) . . ?
C13 Re2 S1 92.0(2) . . ?
C13 Re2 S2 174.01(19) . . ?
C13 Re2 N7 98.0(2) . . ?
C13 Re2 C11 89.9(3) . . ?
C13 Re2 C12 89.2(3) . . ?
Re1 S1 Re2 96.36(6) . . ?
C4 S1 Re1 97.02(19) . . ?
C4 S1 Re2 104.13(19) . . ?
Re2 S2 Re1 95.75(6) . . ?
C14 S2 Re1 108.03(18) . . ?
C14 S2 Re2 96.23(19) . . ?
C9 O4 C6 104.6(4) . . ?
C19 O10 C16 106.1(5) . . ?
C4 N1 H1 118.6 . . ?
C4 N1 C10 122.7(5) . . ?
C10 N1 H1 118.6 . . ?
C4 N2 N3 115.5(4) . . ?
N2 N3 Re1 122.5(3) . . ?
C5 N3 Re1 124.0(4) . . ?
C5 N3 N2 113.4(4) . . ?
O5 N4 O6 125.8(6) . . ?
O5 N4 C9 117.8(6) . . ?
O6 N4 C9 116.4(6) . . ?
C14 N5 H5 119.2 . . ?
C14 N5 C20 121.5(5) . . ?
C20 N5 H5 119.2 . . ?
C14 N6 N7 115.7(4) . . ?
N6 N7 Re2 122.1(3) . . ?
C15 N7 Re2 124.2(4) . . ?
C15 N7 N6 113.7(5) . . ?
O11 N8 C19 118.0(8) . . ?
O12 N8 O11 124.4(8) . . ?
O12 N8 C19 117.6(8) . . ?
O1 C1 Re1 176.7(6) . . ?
O2 C2 Re1 178.1(6) . . ?
O3 C3 Re1 176.8(6) . . ?
N1 C4 S1 116.4(4) . . ?
N2 C4 S1 125.5(4) . . ?
N2 C4 N1 118.1(5) . . ?
N3 C5 H5A 116.4 . . ?
N3 C5 C6 127.3(5) . . ?
C6 C5 H5A 116.4 . . ?
O4 C6 C5 111.3(5) . . ?
C7 C6 O4 109.4(5) . . ?
C7 C6 C5 139.3(5) . . ?
C6 C7 H7 126.4 . . ?
C6 C7 C8 107.2(5) . . ?
C8 C7 H7 126.4 . . ?
C7 C8 H8 127.4 . . ?
C9 C8 C7 105.1(5) . . ?
C9 C8 H8 127.4 . . ?
O4 C9 N4 115.3(5) . . ?
C8 C9 O4 113.7(5) . . ?
C8 C9 N4 131.0(6) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C11 Re2 176.8(6) . . ?
O8 C12 Re2 177.4(6) . . ?
O9 C13 Re2 179.1(6) . . ?
N5 C14 S2 115.3(4) . . ?
N6 C14 S2 126.2(4) . . ?
N6 C14 N5 118.5(5) . . ?
N7 C15 H15 116.7 . . ?
N7 C15 C16 126.6(6) . . ?
C16 C15 H15 116.7 . . ?
O10 C16 C15 112.6(5) . . ?
C17 C16 O10 108.9(5) . . ?
C17 C16 C15 138.5(6) . . ?
C16 C17 H17 126.6 . . ?
C16 C17 C18 106.9(6) . . ?
C18 C17 H17 126.6 . . ?
C17 C18 H18 127.3 . . ?
C19 C18 C17 105.4(6) . . ?
C19 C18 H18 127.3 . . ?
O10 C19 N8 117.8(7) . . ?
C18 C19 O10 112.8(6) . . ?
C18 C19 N8 129.3(7) . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
O13 C22 C21 129.4(12) . . ?
O13 C22 C23 115.8(9) . . ?
C21 C22 C23 114.8(10) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 C24 65.9(15) 2_756 . ?
C25 C24 C25 114.1(15) 2_756 . ?
C25 C24 C24 54.3(13) . 2_756 ?
C25 C24 C24 59.8(12) 2_756 2_756 ?
O14 C24 C25 129(2) . . ?
O14 C24 C25 117(2) . 2_756 ?
O14 C24 C24 173(2) . 2_756 ?

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
Re1 S1 C4 N1 -173.3(4) . . . . ?
Re1 S1 C4 N2 7.3(5) . . . . ?
Re1 S2 C14 N5 88.3(4) . . . . ?
Re1 S2 C14 N6 -92.0(5) . . . . ?
Re1 N3 C5 C6 172.6(4) . . . . ?
Re2 S1 C4 N1 88.3(4) . . . . ?
Re2 S1 C4 N2 -91.1(5) . . . . ?
Re2 S2 C14 N5 -173.6(4) . . . . ?
Re2 S2 C14 N6 6.2(5) . . . . ?
Re2 N7 C15 C16 179.9(4) . . . . ?
O4 C6 C7 C8 1.3(7) . . . . ?
O5 N4 C9 O4 -0.2(9) . . . . ?
O5 N4 C9 C8 178.3(7) . . . . ?
O6 N4 C9 O4 -179.2(5) . . . . ?
O6 N4 C9 C8 -0.7(10) . . . . ?
O10 C16 C17 C18 0.0(7) . . . . ?
O11 N8 C19 O10 177.3(6) . . . . ?
O11 N8 C19 C18 1.0(12) . . . . ?
O12 N8 C19 O10 -3.5(11) . . . . ?
O12 N8 C19 C18 -179.8(8) . . . . ?
N2 N3 C5 C6 -4.9(8) . . . . ?
N3 N2 C4 S1 -1.6(7) . . . . ?
N3 N2 C4 N1 178.9(4) . . . . ?
N3 C5 C6 O4 -174.6(5) . . . . ?
N3 C5 C6 C7 1.5(12) . . . . ?
N6 N7 C15 C16 -0.8(8) . . . . ?
N7 N6 C14 S2 0.7(7) . . . . ?
N7 N6 C14 N5 -179.5(5) . . . . ?
N7 C15 C16 O10 -176.7(5) . . . . ?
N7 C15 C16 C17 1.5(12) . . . . ?
C4 N2 N3 Re1 -6.9(6) . . . . ?
C4 N2 N3 C5 170.7(5) . . . . ?
C5 C6 C7 C8 -174.8(7) . . . . ?
C6 O4 C9 N4 179.5(5) . . . . ?
C6 O4 C9 C8 0.7(7) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C7 C8 C9 O4 0.1(7) . . . . ?
C7 C8 C9 N4 -178.5(6) . . . . ?
C9 O4 C6 C5 176.0(5) . . . . ?
C9 O4 C6 C7 -1.3(6) . . . . ?
C10 N1 C4 S1 -177.5(4) . . . . ?
C10 N1 C4 N2 2.0(8) . . . . ?
C14 N6 N7 Re2 -9.4(6) . . . . ?
C14 N6 N7 C15 171.2(5) . . . . ?
C15 C16 C17 C18 -178.2(7) . . . . ?
C16 O10 C19 N8 -177.4(6) . . . . ?
C16 O10 C19 C18 -0.5(8) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C17 C18 C19 O10 0.5(9) . . . . ?
C17 C18 C19 N8 177.0(7) . . . . ?
C19 O10 C16 C15 179.0(5) . . . . ?
C19 O10 C16 C17 0.3(7) . . . . ?
C20 N5 C14 S2 176.7(5) . . . . ?
C20 N5 C14 N6 -3.1(8) . . . . ?
C24 C25 C24 C25 0.002(2) 2_756 . . 2_756 ?
C24 C25 C24 O14 -172(3) 2_756 . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mcd_re_esc_3_jan14_0m
_database_code_depnum_ccdc_archive 'CCDC 1017879'
_audit_update_record             
;
2015-05-23 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_audit_creation_date             2015-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 Br N4 O6 Re S, C7 H8'
_chemical_formula_sum            'C18 H18 Br N4 O6 Re S'
_chemical_formula_weight         684.53
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.0954(6)
_cell_length_b                   13.0042(10)
_cell_length_c                   25.104(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.113(3)
_cell_angle_gamma                90
_cell_volume                     2298.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.157
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.122433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2004/1 (Bruker,2004) was used for absorption correction. R(int) was 0.2322 before and 0.0728 after correction. The Ratio of minimum to maximum transmission is 0.1224. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16489
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.635
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3232
_reflns_number_total             3973
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.379
_refine_diff_density_min         -2.545
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3973
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1110P)²+30.8544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C11
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C13, C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), N2(H2), N1(H1), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
5.c Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C18)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br3 Br 0.7514(2) 0.89285(11) 0.26747(6) 0.0519(4) Uani 1 1 d . . . . .
C2 C 0.633(2) 0.9450(11) 0.3867(5) 0.049(3) Uani 1 1 d . . . . .
C1 C 0.4763(19) 0.7685(11) 0.3468(7) 0.058(4) Uani 1 1 d . . . . .
C3 C 0.253(2) 0.9305(11) 0.3636(5) 0.050(3) Uani 1 1 d . . . . .
C4 C 0.2488(17) 1.0582(9) 0.2339(5) 0.040(3) Uani 1 1 d . . . . .
C5 C 0.2323(18) 0.7865(9) 0.2290(6) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.2764 0.7313 0.2507 0.057 Uiso 1 1 calc R . . . .
C6 C 0.1284(18) 0.7574(9) 0.1793(5) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.0935(19) 0.6606(11) 0.1578(6) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.1226 0.5981 0.1749 0.065 Uiso 1 1 calc R . . . .
C8 C 0.004(2) 0.6754(12) 0.1047(6) 0.060(4) Uani 1 1 d . . . . .
H8 H -0.0357 0.6247 0.0797 0.072 Uiso 1 1 calc R . . . .
C9 C -0.0102(19) 0.7772(12) 0.0978(6) 0.055(3) Uani 1 1 d . . . . .
C11 C 0.034(3) 1.1118(14) 0.1556(9) 0.102(8) Uani 1 1 d D . . . .
H11A H -0.0905 1.0968 0.1660 0.122 Uiso 1 1 calc R . . . .
H11B H 0.0758 1.0514 0.1377 0.122 Uiso 1 1 calc R . . . .
C12 C 0.016(3) 1.1986(18) 0.1172(9) 0.123(9) Uani 1 1 d D . . . .
H12A H -0.0236 1.2591 0.1347 0.185 Uiso 1 1 calc GR . . . .
H12B H -0.0767 1.1819 0.0872 0.185 Uiso 1 1 calc GR . . . .
H12C H 0.1364 1.2110 0.1047 0.185 Uiso 1 1 calc GR . . . .
N2 N 0.2022(16) 0.9603(8) 0.2192(5) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.1254 0.9493 0.1905 0.062 Uiso 1 1 calc R . . . .
N3 N 0.2773(15) 0.8766(8) 0.2500(4) 0.042(2) Uani 1 1 d . . . . .
N4 N -0.0833(18) 0.8390(12) 0.0525(5) 0.062(3) Uani 1 1 d . . . . .
N1 N 0.1652(18) 1.1311(9) 0.2037(6) 0.066(4) Uani 1 1 d . . . . .
H1 H 0.1894 1.1940 0.2128 0.079 Uiso 1 1 calc R . . . .
O1 O 0.4805(17) 0.6853(8) 0.3612(5) 0.074(3) Uani 1 1 d . . . . .
O2 O 0.7262(16) 0.9674(10) 0.4251(4) 0.072(3) Uani 1 1 d . . . . .
O5 O -0.0892(17) 0.9312(10) 0.0577(5) 0.076(3) Uani 1 1 d . . . . .
O4 O 0.0633(12) 0.8310(7) 0.1418(4) 0.047(2) Uani 1 1 d . . . . .
O3 O 0.1360(18) 0.9443(10) 0.3914(5) 0.082(4) Uani 1 1 d . . . . .
O6 O -0.1347(19) 0.7899(11) 0.0114(5) 0.087(4) Uani 1 1 d . . . . .
Re1 Re 0.46002(7) 0.90921(4) 0.32399(2) 0.0393(2) Uani 1 1 d . . . . .
S1 S 0.4098(6) 1.0852(2) 0.28745(15) 0.0515(9) Uani 1 1 d . . . . .
C13 C 0.4126(14) 0.7760(7) 0.0383(3) 0.063(3) Uani 1 1 d . U . . .
C14 C 0.3687(15) 0.8783(8) 0.0266(3) 0.072(4) Uani 1 1 d G U . . .
H14 H 0.3109 0.8966 -0.0073 0.086 Uiso 1 1 calc R . . . .
C15 C 0.4112(16) 0.9533(6) 0.0657(5) 0.074(4) Uani 1 1 d G U . . .
H15 H 0.3818 1.0218 0.0579 0.089 Uiso 1 1 calc R . . . .
C16 C 0.4975(16) 0.9260(7) 0.1165(4) 0.069(4) Uani 1 1 d G U . . .
H16 H 0.5260 0.9762 0.1426 0.083 Uiso 1 1 calc R . . . .
C17 C 0.5414(14) 0.8237(8) 0.1282(3) 0.064(3) Uani 1 1 d G U . . .
H17 H 0.5992 0.8054 0.1621 0.076 Uiso 1 1 calc R . . . .
C18 C 0.4989(13) 0.7486(6) 0.0891(4) 0.058(3) Uani 1 1 d G U . . .
H18 H 0.5283 0.6802 0.0969 0.070 Uiso 1 1 calc R . . . .
C19 C 0.375(3) 0.6942(16) -0.0043(7) 0.095(6) Uani 1 1 d . U . . .
H19A H 0.3873 0.7234 -0.0388 0.143 Uiso 1 1 calc GR . . . .
H19B H 0.2483 0.6680 -0.0043 0.143 Uiso 1 1 calc GR . . . .
H19C H 0.4646 0.6393 0.0030 0.143 Uiso 1 1 calc GR . . . .


_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
Br3 Re1 2.6567(15) . ?
C2 O2 1.139(16) . ?
C2 Re1 1.927(14) . ?
C1 O1 1.140(16) . ?
C1 Re1 1.916(14) . ?
C3 O3 1.164(17) . ?
C3 Re1 1.891(15) . ?
C4 N2 1.356(16) . ?
C4 N1 1.311(17) . ?
C4 S1 1.689(12) . ?
C5 C6 1.421(19) . ?
C5 N3 1.308(16) . ?
C6 C7 1.379(18) . ?
C6 O4 1.382(15) . ?
C7 C8 1.42(2) . ?
C8 C9 1.34(2) . ?
C9 N4 1.44(2) . ?
C9 O4 1.355(17) . ?
C11 C12 1.479(17) . ?
C11 N1 1.45(2) . ?
N2 N3 1.401(15) . ?
N3 Re1 2.172(10) . ?
N4 O5 1.207(17) . ?
N4 O6 1.230(17) . ?
Re1 S1 2.475(3) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C13 C19 1.51(2) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?

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
O2 C2 Re1 176.2(13) . . ?
O1 C1 Re1 177.6(13) . . ?
O3 C3 Re1 175.0(13) . . ?
N2 C4 S1 122.0(10) . . ?
N1 C4 N2 116.3(12) . . ?
N1 C4 S1 121.6(10) . . ?
N3 C5 C6 131.8(12) . . ?
C7 C6 C5 129.4(12) . . ?
C7 C6 O4 109.8(12) . . ?
O4 C6 C5 120.5(11) . . ?
C6 C7 C8 106.3(13) . . ?
C9 C8 C7 105.9(13) . . ?
C8 C9 N4 132.1(14) . . ?
C8 C9 O4 113.0(13) . . ?
O4 C9 N4 114.9(13) . . ?
N1 C11 C12 113.8(16) . . ?
C4 N2 N3 121.0(11) . . ?
C5 N3 N2 114.6(11) . . ?
C5 N3 Re1 127.5(9) . . ?
N2 N3 Re1 117.8(8) . . ?
O5 N4 C9 119.0(13) . . ?
O5 N4 O6 126.6(14) . . ?
O6 N4 C9 114.4(14) . . ?
C4 N1 C11 123.7(13) . . ?
C9 O4 C6 105.0(10) . . ?
C2 Re1 Br3 89.8(4) . . ?
C2 Re1 N3 175.7(5) . . ?
C2 Re1 S1 97.3(4) . . ?
C1 Re1 Br3 93.5(4) . . ?
C1 Re1 C2 88.7(7) . . ?
C1 Re1 N3 94.4(6) . . ?
C1 Re1 S1 173.8(5) . . ?
C3 Re1 Br3 176.2(4) . . ?
C3 Re1 C2 89.5(6) . . ?
C3 Re1 C1 90.3(6) . . ?
C3 Re1 N3 93.4(5) . . ?
C3 Re1 S1 88.5(4) . . ?
N3 Re1 Br3 87.1(3) . . ?
N3 Re1 S1 79.6(3) . . ?
S1 Re1 Br3 87.82(10) . . ?
C4 S1 Re1 98.9(4) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C19 120.6(10) . . ?
C18 C13 C19 119.3(10) . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C13 120.0 . . ?

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
C4 N2 N3 C5 -175.0(13) . . . . ?
C4 N2 N3 Re1 2.8(16) . . . . ?
C5 C6 C7 C8 -172.7(14) . . . . ?
C5 C6 O4 C9 173.7(12) . . . . ?
C6 C5 N3 N2 4(2) . . . . ?
C6 C5 N3 Re1 -173.9(11) . . . . ?
C6 C7 C8 C9 -0.6(16) . . . . ?
C7 C6 O4 C9 -0.2(14) . . . . ?
C7 C8 C9 N4 178.5(15) . . . . ?
C7 C8 C9 O4 0.5(17) . . . . ?
C8 C9 N4 O5 176.2(16) . . . . ?
C8 C9 N4 O6 -4(2) . . . . ?
C8 C9 O4 C6 -0.2(15) . . . . ?
C12 C11 N1 C4 -157(2) . . . . ?
N2 C4 N1 C11 -2(2) . . . . ?
N2 C4 S1 Re1 -7.4(12) . . . . ?
N3 C5 C6 C7 176.2(14) . . . . ?
N3 C5 C6 O4 4(2) . . . . ?
N4 C9 O4 C6 -178.6(11) . . . . ?
N1 C4 N2 N3 -177.3(12) . . . . ?
N1 C4 S1 Re1 174.2(12) . . . . ?
O4 C6 C7 C8 0.5(15) . . . . ?
O4 C9 N4 O5 -5.9(19) . . . . ?
O4 C9 N4 O6 174.1(12) . . . . ?
S1 C4 N2 N3 4.2(18) . . . . ?
S1 C4 N1 C11 176.5(16) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C19 C13 C14 C15 -177.5(13) . . . . ?
C19 C13 C18 C17 177.5(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mcd_reesc_14mar14_0m
_database_code_depnum_ccdc_archive 'CCDC 1017880'
_audit_update_record             
;
2015-05-23 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_audit_creation_date             2015-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 N8 O12 Re2 S2, C H4 O, C3 H6 O'
_chemical_formula_sum            'C26 H28 N8 O14 Re2 S2'
_chemical_formula_weight         1113.08
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2120(8)
_cell_length_b                   41.834(4)
_cell_length_c                   9.7296(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.338(4)
_cell_angle_gamma                90
_cell_volume                     3699.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.724
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1226 before and 0.0666 after correction. The Ratio of minimum to maximum transmission is 0.4909. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32654
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13055
_reflns_number_total             14131
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.179(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         14131
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+7.1922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0815
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C57B-C56B \\sim C56B-C55B \\sim C53B-C52B \\sim C52B-C51B
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B), C30A(H30A,H30B), C10B(H10C,H10D), C30B(H30C,H30D)
3.b Aromatic/amide H refined with riding coordinates:
 N4A(H4A), N8A(H8A), C5A(H5A), C7A(H7A), C8A(H8AA), C25A(H25A), C27A(H27A),
 C28A(H28A), N4B(H4B), N8B(H8B), C5B(H5B), C7B(H7B), C8B(H8BA), C25B(H25B),
 C27B(H27B), C28B(H28B)
3.c Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C31A(H31A,H31B,H31C), C11B(H11D,H11E,H11F), C31B(H31D,
 H31E,H31F), C50B(H50A,H50C,H50D), C51B(H51A,H51B,H51C), C53B(H53A,H53B,H53C),
 C54B(H54A,H54B,H54C), C55B(H55A,H55B,H55C), C57B(H57A,H57B,H57C)
3.d Idealised tetrahedral OH refined as rotating group:
 O50B(H50B), O53B(H53D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Re1A Re 0.38018(5) 0.51495(2) 0.20898(5) 0.03124(12) Uani 1 1 d . . . . .
Re2A Re 0.75818(5) 0.48416(2) 0.20309(5) 0.02937(12) Uani 1 1 d . . . . .
S1A S 0.6036(3) 0.50486(8) 0.3790(3) 0.0307(7) Uani 1 1 d . . . . .
S2A S 0.5232(3) 0.48600(9) 0.0425(3) 0.0292(6) Uani 1 1 d . . . . .
O1A O 0.1017(10) 0.5238(3) -0.0059(12) 0.064(3) Uani 1 1 d . . . . .
O3A O 0.2263(16) 0.5538(4) 0.4107(16) 0.098(5) Uani 1 1 d . . . . .
O2A O 0.4894(14) 0.5779(3) 0.1069(15) 0.073(4) Uani 1 1 d . . . . .
O4A O 0.0714(8) 0.4058(2) 0.1929(9) 0.036(2) Uani 1 1 d . . . . .
O5A O -0.1302(14) 0.3683(4) 0.0619(15) 0.085(4) Uani 1 1 d . . . . .
O6A O -0.0882(13) 0.3319(3) 0.2201(14) 0.072(4) Uani 1 1 d . . . . .
O7A O 1.0269(11) 0.4772(4) 0.4318(11) 0.071(4) Uani 1 1 d . . . . .
O8A O 0.9385(10) 0.4612(3) -0.0145(10) 0.050(3) Uani 1 1 d . . . . .
O9A O 0.8499(15) 0.5526(3) 0.1479(16) 0.082(4) Uani 1 1 d . . . . .
O10A O 0.7657(9) 0.3718(2) 0.4645(9) 0.038(2) Uani 1 1 d . . . . .
O11A O 0.8768(16) 0.3377(4) 0.6722(18) 0.107(6) Uani 1 1 d . . . . .
O12A O 0.7076(16) 0.3014(3) 0.6273(13) 0.077(4) Uani 1 1 d . . . . .
N1A N 0.3332(10) 0.4682(2) 0.2924(11) 0.029(2) Uani 1 1 d . . . . .
N2A N 0.4166(10) 0.4552(2) 0.4115(10) 0.029(2) Uani 1 1 d . . . . .
N4A N 0.6238(11) 0.4583(3) 0.5669(11) 0.039(3) Uani 1 1 d . . . . .
H4A H 0.7064 0.4674 0.5968 0.047 Uiso 1 1 calc R . . . .
N3A N -0.0652(12) 0.3577(3) 0.1700(14) 0.046(3) Uani 1 1 d . . . . .
N6A N 0.5521(10) 0.4240(2) 0.1352(10) 0.028(2) Uani 1 1 d . . . . .
N5A N 0.6738(10) 0.4363(3) 0.2241(10) 0.030(2) Uani 1 1 d . . . . .
N8A N 0.3612(11) 0.4352(3) -0.0371(11) 0.033(2) Uani 1 1 d . . . . .
H8A H 0.3109 0.4491 -0.0899 0.040 Uiso 1 1 calc R . . . .
N7A N 0.7679(16) 0.3260(3) 0.6024(14) 0.056(4) Uani 1 1 d . . . . .
C11A C 0.706(2) 0.4220(5) 0.759(2) 0.098(8) Uani 1 1 d . . . . .
H11A H 0.6928 0.4004 0.7886 0.148 Uiso 1 1 calc GR . . . .
H11B H 0.7030 0.4363 0.8356 0.148 Uiso 1 1 calc GR . . . .
H11C H 0.7988 0.4239 0.7274 0.148 Uiso 1 1 calc GR . . . .
C1A C 0.2042(14) 0.5193(4) 0.0728(14) 0.039(3) Uani 1 1 d . . . . .
C5A C 0.2248(11) 0.4505(3) 0.2367(13) 0.031(3) Uani 1 1 d . . . . .
H5A H 0.1672 0.4584 0.1566 0.038 Uiso 1 1 calc R . . . .
C3A C 0.2844(18) 0.5382(4) 0.3372(17) 0.054(4) Uani 1 1 d . . . . .
C2A C 0.4478(14) 0.5545(4) 0.1439(15) 0.042(3) Uani 1 1 d . . . . .
C6A C 0.1834(11) 0.4199(3) 0.2844(13) 0.032(3) Uani 1 1 d . . . . .
C7A C 0.2279(15) 0.3993(4) 0.3944(16) 0.045(3) Uani 1 1 d . . . . .
H7A H 0.3035 0.4026 0.4688 0.054 Uiso 1 1 calc R . . . .
C8A C 0.1359(15) 0.3723(4) 0.3710(16) 0.048(4) Uani 1 1 d . . . . .
H8AA H 0.1368 0.3547 0.4292 0.057 Uiso 1 1 calc R . . . .
C9A C 0.0477(13) 0.3768(3) 0.2508(16) 0.040(3) Uani 1 1 d . . . . .
C10A C 0.5842(16) 0.4304(3) 0.6420(14) 0.044(3) Uani 1 1 d . . . . .
H10A H 0.5657 0.4124 0.5785 0.053 Uiso 1 1 calc R . . . .
H10B H 0.4947 0.4347 0.6792 0.053 Uiso 1 1 calc R . . . .
C4A C 0.5404(13) 0.4704(3) 0.4548(14) 0.029(3) Uani 1 1 d . . . . .
C21A C 0.8137(15) 0.5278(4) 0.1695(16) 0.047(4) Uani 1 1 d . . . . .
C22A C 0.9275(14) 0.4799(4) 0.3475(14) 0.040(3) Uani 1 1 d . . . . .
C23A C 0.8686(13) 0.4701(3) 0.0622(13) 0.031(3) Uani 1 1 d . . . . .
C24A C 0.4809(12) 0.4449(3) 0.0504(12) 0.028(3) Uani 1 1 d . . . . .
C25A C 0.7325(12) 0.4165(3) 0.3185(13) 0.033(3) Uani 1 1 d . . . . .
H25A H 0.8176 0.4233 0.3758 0.039 Uiso 1 1 calc R . . . .
C26A C 0.6815(12) 0.3856(3) 0.3446(14) 0.034(3) Uani 1 1 d . . . . .
C27A C 0.5711(15) 0.3649(3) 0.2984(15) 0.044(3) Uani 1 1 d . . . . .
H27A H 0.4982 0.3678 0.2213 0.052 Uiso 1 1 calc R . . . .
C28A C 0.5867(16) 0.3384(4) 0.3880(16) 0.048(4) Uani 1 1 d . . . . .
H28A H 0.5260 0.3205 0.3805 0.057 Uiso 1 1 calc R . . . .
C29A C 0.7008(15) 0.3432(3) 0.4830(15) 0.041(3) Uani 1 1 d . . . . .
C30A C 0.3127(14) 0.4016(3) -0.0461(15) 0.041(3) Uani 1 1 d . . . . .
H30A H 0.2922 0.3946 0.0438 0.049 Uiso 1 1 calc R . . . .
H30B H 0.3905 0.3882 -0.0710 0.049 Uiso 1 1 calc R . . . .
C31A C 0.1775(18) 0.3980(4) -0.153(2) 0.069(5) Uani 1 1 d . . . . .
H31A H 0.1961 0.4061 -0.2406 0.104 Uiso 1 1 calc GR . . . .
H31B H 0.0981 0.4097 -0.1240 0.104 Uiso 1 1 calc GR . . . .
H31C H 0.1514 0.3758 -0.1627 0.104 Uiso 1 1 calc GR . . . .
Re2B Re 0.59978(5) 0.67800(2) -0.10094(5) 0.03057(12) Uani 1 1 d . . . . .
Re1B Re 0.22133(5) 0.64718(2) -0.10060(5) 0.03222(12) Uani 1 1 d . . . . .
S2B S 0.3667(3) 0.67586(9) -0.2646(3) 0.0304(6) Uani 1 1 d . . . . .
S1B S 0.4424(3) 0.65741(8) 0.0729(4) 0.0329(7) Uani 1 1 d . . . . .
O2B O 0.0749(17) 0.6092(4) 0.1055(16) 0.098(5) Uani 1 1 d . . . . .
O1B O -0.0579(11) 0.6377(3) -0.3138(13) 0.062(3) Uani 1 1 d . . . . .
O3B O 0.3284(15) 0.5838(3) -0.2095(14) 0.081(4) Uani 1 1 d . . . . .
O4B O -0.0896(9) 0.7559(2) -0.1176(10) 0.041(2) Uani 1 1 d . . . . .
O6B O -0.2471(13) 0.8295(3) -0.0865(14) 0.072(4) Uani 1 1 d . . . . .
O5B O -0.2922(14) 0.7934(3) -0.2482(14) 0.074(4) Uani 1 1 d . . . . .
O8B O 0.8665(11) 0.6859(3) 0.1285(12) 0.068(4) Uani 1 1 d . . . . .
O7B O 0.7771(11) 0.6998(3) -0.3233(11) 0.055(3) Uani 1 1 d . . . . .
O9B O 0.6969(15) 0.6089(3) -0.1398(16) 0.087(4) Uani 1 1 d . . . . .
O10B O 0.6044(9) 0.7902(2) 0.1581(10) 0.040(2) Uani 1 1 d . . . . .
O11B O 0.7146(16) 0.8257(4) 0.3685(14) 0.098(5) Uani 1 1 d . . . . .
O12B O 0.5462(15) 0.8614(3) 0.3160(13) 0.070(3) Uani 1 1 d . . . . .
N2B N 0.2522(10) 0.7073(3) 0.1016(10) 0.033(2) Uani 1 1 d . . . . .
N1B N 0.1718(10) 0.6942(2) -0.0179(11) 0.031(2) Uani 1 1 d . . . . .
N4B N 0.4626(11) 0.7032(3) 0.2618(10) 0.035(2) Uani 1 1 d . . . . .
H4B H 0.5444 0.6938 0.2921 0.042 Uiso 1 1 calc R . . . .
N3B N -0.2265(14) 0.8034(3) -0.1385(17) 0.056(4) Uani 1 1 d . . . . .
N6B N 0.3942(10) 0.7379(2) -0.1716(10) 0.028(2) Uani 1 1 d . . . . .
N5B N 0.5118(10) 0.7263(3) -0.0823(11) 0.033(2) Uani 1 1 d . . . . .
N8B N 0.2065(11) 0.7270(3) -0.3464(11) 0.036(2) Uani 1 1 d . . . . .
H8B H 0.1580 0.7134 -0.4021 0.043 Uiso 1 1 calc R . . . .
N7B N 0.6058(17) 0.8356(4) 0.2969(13) 0.059(4) Uani 1 1 d . . . . .
C1B C 0.0482(14) 0.6425(4) -0.2364(15) 0.039(3) Uani 1 1 d . . . . .
C2B C 0.1257(18) 0.6236(4) 0.0291(18) 0.053(4) Uani 1 1 d . . . . .
C3B C 0.2897(15) 0.6070(4) -0.1672(16) 0.047(4) Uani 1 1 d . . . . .
C4B C 0.3759(13) 0.6920(3) 0.1486(13) 0.033(3) Uani 1 1 d . . . . .
C5B C 0.0654(13) 0.7117(3) -0.0739(13) 0.034(3) Uani 1 1 d . . . . .
H5B H 0.0076 0.7037 -0.1537 0.041 Uiso 1 1 calc R . . . .
C6B C 0.0249(13) 0.7426(3) -0.0271(14) 0.035(3) Uani 1 1 d . . . . .
C7B C 0.0643(15) 0.7631(3) 0.0803(15) 0.044(3) Uani 1 1 d . . . . .
H7B H 0.1385 0.7596 0.1558 0.053 Uiso 1 1 calc R . . . .
C8B C -0.0256(16) 0.7903(4) 0.0587(18) 0.055(4) Uani 1 1 d . . . . .
H8BA H -0.0239 0.8083 0.1148 0.066 Uiso 1 1 calc R . . . .
C9B C -0.1139(13) 0.7842(4) -0.0614(15) 0.039(3) Uani 1 1 d . . . . .
C10B C 0.4195(17) 0.7319(4) 0.3359(14) 0.048(4) Uani 1 1 d . . . . .
H10C H 0.4010 0.7496 0.2712 0.058 Uiso 1 1 calc R . . . .
H10D H 0.3295 0.7275 0.3722 0.058 Uiso 1 1 calc R . . . .
C11B C 0.538(2) 0.7407(5) 0.4520(19) 0.083(6) Uani 1 1 d . . . . .
H11D H 0.5675 0.7221 0.5072 0.125 Uiso 1 1 calc GR . . . .
H11E H 0.5015 0.7566 0.5090 0.125 Uiso 1 1 calc GR . . . .
H11F H 0.6202 0.7491 0.4149 0.125 Uiso 1 1 calc GR . . . .
C21B C 0.6599(15) 0.6345(4) -0.1271(17) 0.046(4) Uani 1 1 d . . . . .
C23B C 0.7697(15) 0.6828(4) 0.0432(16) 0.046(4) Uani 1 1 d . . . . .
C22B C 0.7100(16) 0.6919(4) -0.2394(16) 0.041(4) Uani 1 1 d . . . . .
C24B C 0.3191(12) 0.7170(3) -0.2580(12) 0.030(3) Uani 1 1 d . . . . .
C25B C 0.5697(14) 0.7459(3) 0.0123(14) 0.037(3) Uani 1 1 d . . . . .
H25B H 0.6551 0.7390 0.0690 0.044 Uiso 1 1 calc R . . . .
C26B C 0.5183(14) 0.7772(3) 0.0412(13) 0.036(3) Uani 1 1 d . . . . .
C27B C 0.4096(14) 0.7983(3) -0.0127(15) 0.040(3) Uani 1 1 d . . . . .
H27B H 0.3421 0.7956 -0.0940 0.048 Uiso 1 1 calc R . . . .
C28B C 0.4189(14) 0.8247(3) 0.0775(15) 0.042(3) Uani 1 1 d . . . . .
H28B H 0.3571 0.8424 0.0728 0.050 Uiso 1 1 calc R . . . .
C29B C 0.5410(14) 0.8182(4) 0.1744(15) 0.044(3) Uani 1 1 d . . . . .
C30B C 0.1590(15) 0.7605(4) -0.3549(16) 0.049(4) Uani 1 1 d . . . . .
H30C H 0.2350 0.7738 -0.3837 0.058 Uiso 1 1 calc R . . . .
H30D H 0.1421 0.7678 -0.2641 0.058 Uiso 1 1 calc R . . . .
C31B C 0.0170(19) 0.7635(5) -0.4603(19) 0.073(5) Uani 1 1 d . . . . .
H31D H -0.0588 0.7509 -0.4295 0.109 Uiso 1 1 calc GR . . . .
H31E H 0.0339 0.7559 -0.5495 0.109 Uiso 1 1 calc GR . . . .
H31F H -0.0131 0.7854 -0.4680 0.109 Uiso 1 1 calc GR . . . .
O50B O 0.2048(12) 0.4764(4) 0.7634(14) 0.074(4) Uani 1 1 d . . . . .
H50B H 0.1255 0.4840 0.7744 0.111 Uiso 1 1 calc GR . . . .
C50B C 0.2816(19) 0.4986(6) 0.6987(18) 0.074(7) Uani 1 1 d . . . . .
H50A H 0.2154 0.5092 0.6266 0.111 Uiso 1 1 calc GR . . . .
H50C H 0.3571 0.4880 0.6586 0.111 Uiso 1 1 calc GR . . . .
H50D H 0.3256 0.5140 0.7658 0.111 Uiso 1 1 calc GR . . . .
O51B O 0.8836(11) 0.4994(3) 0.6898(12) 0.064(3) Uani 1 1 d . . . . .
C51B C 0.938(2) 0.5531(5) 0.697(3) 0.112(9) Uani 1 1 d . . . . .
H51A H 1.0245 0.5459 0.6643 0.169 Uiso 1 1 calc GR . . . .
H51B H 0.9648 0.5637 0.7854 0.169 Uiso 1 1 calc GR . . . .
H51C H 0.8851 0.5678 0.6313 0.169 Uiso 1 1 calc GR . . . .
C53B C 0.7080(19) 0.5305(7) 0.773(2) 0.106(9) Uani 1 1 d . . . . .
H53A H 0.7149 0.5501 0.8248 0.159 Uiso 1 1 calc GR . . . .
H53B H 0.6944 0.5130 0.8328 0.159 Uiso 1 1 calc GR . . . .
H53C H 0.6258 0.5317 0.6982 0.159 Uiso 1 1 calc GR . . . .
C52B C 0.8433(16) 0.5257(4) 0.7147(16) 0.049(4) Uani 1 1 d . . . . .
O53B O 0.0459(16) 0.6841(4) 0.4514(18) 0.097(5) Uani 1 1 d . . . . .
H53D H -0.0344 0.6764 0.4586 0.146 Uiso 1 1 calc GR . . . .
C54B C 0.129(2) 0.6615(7) 0.390(2) 0.101(8) Uani 1 1 d . . . . .
H54A H 0.2315 0.6643 0.4259 0.152 Uiso 1 1 calc GR . . . .
H54B H 0.1132 0.6646 0.2905 0.152 Uiso 1 1 calc GR . . . .
H54C H 0.0988 0.6404 0.4103 0.152 Uiso 1 1 calc GR . . . .
O52B O 0.7141(15) 0.6627(5) 0.3881(13) 0.084(5) Uani 1 1 d . . . . .
C56B C 0.681(2) 0.6337(6) 0.4025(18) 0.083(7) Uani 1 1 d . . . . .
C55B C 0.551(3) 0.6272(9) 0.464(3) 0.146(14) Uani 1 1 d . . . . .
H55A H 0.4725 0.6206 0.3928 0.219 Uiso 1 1 calc GR . . . .
H55B H 0.5226 0.6462 0.5081 0.219 Uiso 1 1 calc GR . . . .
H55C H 0.5723 0.6106 0.5323 0.219 Uiso 1 1 calc GR . . . .
C57B C 0.775(3) 0.6089(7) 0.354(3) 0.132(12) Uani 1 1 d . . . . .
H57A H 0.8721 0.6099 0.4077 0.197 Uiso 1 1 calc GR . . . .
H57B H 0.7812 0.6124 0.2572 0.197 Uiso 1 1 calc GR . . . .
H57C H 0.7335 0.5882 0.3643 0.197 Uiso 1 1 calc GR . . . .


_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
Re1A S1A 2.459(3) . ?
Re1A S2A 2.553(3) . ?
Re1A N1A 2.187(10) . ?
Re1A C1A 1.929(13) . ?
Re1A C3A 1.907(17) . ?
Re1A C2A 1.910(15) . ?
Re2A S1A 2.549(3) . ?
Re2A S2A 2.457(3) . ?
Re2A N5A 2.169(11) . ?
Re2A C21A 1.940(16) . ?
Re2A C22A 1.931(14) . ?
Re2A C23A 1.926(14) . ?
S1A C4A 1.759(14) . ?
S2A C24A 1.768(13) . ?
O1A C1A 1.131(15) . ?
O3A C3A 1.162(19) . ?
O2A C2A 1.131(18) . ?
O4A C6A 1.381(14) . ?
O4A C9A 1.371(15) . ?
O5A N3A 1.206(18) . ?
O6A N3A 1.217(16) . ?
O7A C22A 1.132(16) . ?
O8A C23A 1.125(15) . ?
O9A C21A 1.118(19) . ?
O10A C26A 1.414(14) . ?
O10A C29A 1.363(16) . ?
O11A N7A 1.218(17) . ?
O12A N7A 1.212(17) . ?
N1A N2A 1.392(14) . ?
N1A C5A 1.291(15) . ?
N2A C4A 1.314(15) . ?
N4A H4A 0.8600 . ?
N4A C10A 1.454(17) . ?
N4A C4A 1.329(17) . ?
N3A C9A 1.439(17) . ?
N6A N5A 1.398(13) . ?
N6A C24A 1.302(16) . ?
N5A C25A 1.289(16) . ?
N8A H8A 0.8600 . ?
N8A C24A 1.342(14) . ?
N8A C30A 1.474(17) . ?
N7A C29A 1.421(18) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C11A C10A 1.50(2) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.432(19) . ?
C6A C7A 1.385(19) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.41(2) . ?
C8A H8AA 0.9300 . ?
C8A C9A 1.32(2) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.414(18) . ?
C26A C27A 1.353(18) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.41(2) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.30(2) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30A C31A 1.494(19) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
Re2B S2B 2.458(3) . ?
Re2B S1B 2.550(3) . ?
Re2B N5B 2.197(11) . ?
Re2B C21B 1.930(15) . ?
Re2B C23B 1.935(15) . ?
Re2B C22B 1.905(19) . ?
Re1B S2B 2.544(3) . ?
Re1B S1B 2.463(3) . ?
Re1B N1B 2.201(10) . ?
Re1B C1B 1.909(13) . ?
Re1B C2B 1.923(17) . ?
Re1B C3B 1.942(15) . ?
S2B C24B 1.778(13) . ?
S1B C4B 1.775(13) . ?
O2B C2B 1.119(19) . ?
O1B C1B 1.150(15) . ?
O3B C3B 1.136(18) . ?
O4B C6B 1.375(15) . ?
O4B C9B 1.338(17) . ?
O6B N3B 1.232(17) . ?
O5B N3B 1.213(18) . ?
O8B C23B 1.123(17) . ?
O7B C22B 1.149(19) . ?
O9B C21B 1.140(18) . ?
O10B C26B 1.388(15) . ?
O10B C29B 1.326(17) . ?
O11B N7B 1.199(18) . ?
O12B N7B 1.239(18) . ?
N2B N1B 1.386(14) . ?
N2B C4B 1.323(15) . ?
N1B C5B 1.274(15) . ?
N4B H4B 0.8600 . ?
N4B C4B 1.337(15) . ?
N4B C10B 1.486(17) . ?
N3B C9B 1.424(18) . ?
N6B N5B 1.362(13) . ?
N6B C24B 1.328(15) . ?
N5B C25B 1.281(17) . ?
N8B H8B 0.8600 . ?
N8B C24B 1.305(15) . ?
N8B C30B 1.468(18) . ?
N7B C29B 1.441(19) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.441(19) . ?
C6B C7B 1.352(19) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.40(2) . ?
C8B H8BA 0.9300 . ?
C8B C9B 1.34(2) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C10B C11B 1.48(2) . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C25B H25B 0.9300 . ?
C25B C26B 1.437(19) . ?
C26B C27B 1.373(19) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.406(19) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.373(19) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C30B C31B 1.53(2) . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
O50B H50B 0.8200 . ?
O50B C50B 1.38(2) . ?
C50B H50A 0.9600 . ?
C50B H50C 0.9600 . ?
C50B H50D 0.9600 . ?
O51B C52B 1.199(19) . ?
C51B H51A 0.9600 . ?
C51B H51B 0.9600 . ?
C51B H51C 0.9600 . ?
C51B C52B 1.465(17) . ?
C53B H53A 0.9600 . ?
C53B H53B 0.9600 . ?
C53B H53C 0.9600 . ?
C53B C52B 1.463(16) . ?
O53B H53D 0.8200 . ?
O53B C54B 1.41(3) . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?
O52B C56B 1.26(2) . ?
C56B C55B 1.45(2) . ?
C56B C57B 1.481(19) . ?
C55B H55A 0.9600 . ?
C55B H55B 0.9600 . ?
C55B H55C 0.9600 . ?
C57B H57A 0.9600 . ?
C57B H57B 0.9600 . ?
C57B H57C 0.9600 . ?

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
S1A Re1A S2A 83.32(10) . . ?
N1A Re1A S1A 78.0(3) . . ?
N1A Re1A S2A 88.0(3) . . ?
C1A Re1A S1A 175.5(5) . . ?
C1A Re1A S2A 94.1(4) . . ?
C1A Re1A N1A 98.3(5) . . ?
C3A Re1A S1A 94.2(5) . . ?
C3A Re1A S2A 176.3(5) . . ?
C3A Re1A N1A 94.2(6) . . ?
C3A Re1A C1A 88.6(6) . . ?
C3A Re1A C2A 89.2(7) . . ?
C2A Re1A S1A 95.1(4) . . ?
C2A Re1A S2A 88.3(5) . . ?
C2A Re1A N1A 172.5(5) . . ?
C2A Re1A C1A 88.5(6) . . ?
S2A Re2A S1A 83.43(10) . . ?
N5A Re2A S1A 90.2(3) . . ?
N5A Re2A S2A 78.3(3) . . ?
C21A Re2A S1A 89.1(4) . . ?
C21A Re2A S2A 95.3(5) . . ?
C21A Re2A N5A 173.6(5) . . ?
C22A Re2A S1A 90.9(4) . . ?
C22A Re2A S2A 172.0(4) . . ?
C22A Re2A N5A 96.1(5) . . ?
C22A Re2A C21A 90.3(6) . . ?
C23A Re2A S1A 176.7(4) . . ?
C23A Re2A S2A 94.0(4) . . ?
C23A Re2A N5A 91.4(5) . . ?
C23A Re2A C21A 89.1(6) . . ?
C23A Re2A C22A 91.8(5) . . ?
Re1A S1A Re2A 95.99(11) . . ?
C4A S1A Re1A 97.2(5) . . ?
C4A S1A Re2A 105.2(4) . . ?
Re2A S2A Re1A 95.95(11) . . ?
C24A S2A Re1A 107.1(4) . . ?
C24A S2A Re2A 96.9(4) . . ?
C9A O4A C6A 105.4(10) . . ?
C29A O10A C26A 105.8(10) . . ?
N2A N1A Re1A 122.8(7) . . ?
C5A N1A Re1A 123.0(9) . . ?
C5A N1A N2A 114.2(10) . . ?
C4A N2A N1A 114.2(10) . . ?
C10A N4A H4A 117.9 . . ?
C4A N4A H4A 117.9 . . ?
C4A N4A C10A 124.1(11) . . ?
O5A N3A O6A 125.5(13) . . ?
O5A N3A C9A 119.1(13) . . ?
O6A N3A C9A 115.5(14) . . ?
C24A N6A N5A 114.7(10) . . ?
N6A N5A Re2A 123.0(7) . . ?
C25A N5A Re2A 123.0(8) . . ?
C25A N5A N6A 114.0(10) . . ?
C24A N8A H8A 118.8 . . ?
C24A N8A C30A 122.4(11) . . ?
C30A N8A H8A 118.8 . . ?
O11A N7A C29A 117.5(14) . . ?
O12A N7A O11A 126.3(15) . . ?
O12A N7A C29A 116.2(14) . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
O1A C1A Re1A 175.7(14) . . ?
N1A C5A H5A 116.4 . . ?
N1A C5A C6A 127.3(11) . . ?
C6A C5A H5A 116.4 . . ?
O3A C3A Re1A 176.3(16) . . ?
O2A C2A Re1A 179.0(13) . . ?
O4A C6A C5A 112.5(10) . . ?
O4A C6A C7A 109.2(11) . . ?
C7A C6A C5A 138.3(11) . . ?
C6A C7A H7A 126.9 . . ?
C6A C7A C8A 106.3(12) . . ?
C8A C7A H7A 126.9 . . ?
C7A C8A H8AA 126.4 . . ?
C9A C8A C7A 107.2(14) . . ?
C9A C8A H8AA 126.4 . . ?
O4A C9A N3A 114.5(12) . . ?
C8A C9A O4A 111.9(12) . . ?
C8A C9A N3A 133.6(13) . . ?
N4A C10A C11A 110.5(12) . . ?
N4A C10A H10A 109.5 . . ?
N4A C10A H10B 109.5 . . ?
C11A C10A H10A 109.5 . . ?
C11A C10A H10B 109.5 . . ?
H10A C10A H10B 108.1 . . ?
N2A C4A S1A 126.2(11) . . ?
N2A C4A N4A 115.7(12) . . ?
N4A C4A S1A 118.1(9) . . ?
O9A C21A Re2A 177.4(14) . . ?
O7A C22A Re2A 179.5(15) . . ?
O8A C23A Re2A 176.3(12) . . ?
N6A C24A S2A 125.9(9) . . ?
N6A C24A N8A 118.5(11) . . ?
N8A C24A S2A 115.5(9) . . ?
N5A C25A H25A 116.4 . . ?
N5A C25A C26A 127.1(11) . . ?
C26A C25A H25A 116.4 . . ?
O10A C26A C25A 111.5(10) . . ?
C27A C26A O10A 107.3(11) . . ?
C27A C26A C25A 141.0(12) . . ?
C26A C27A H27A 126.2 . . ?
C26A C27A C28A 107.6(12) . . ?
C28A C27A H27A 126.2 . . ?
C27A C28A H28A 126.0 . . ?
C29A C28A C27A 107.9(13) . . ?
C29A C28A H28A 126.0 . . ?
O10A C29A N7A 114.3(12) . . ?
C28A C29A O10A 111.4(12) . . ?
C28A C29A N7A 134.3(14) . . ?
N8A C30A H30A 109.6 . . ?
N8A C30A H30B 109.6 . . ?
N8A C30A C31A 110.4(12) . . ?
H30A C30A H30B 108.1 . . ?
C31A C30A H30A 109.6 . . ?
C31A C30A H30B 109.6 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
S2B Re2B S1B 83.48(10) . . ?
N5B Re2B S2B 78.0(3) . . ?
N5B Re2B S1B 89.9(3) . . ?
C21B Re2B S2B 96.9(5) . . ?
C21B Re2B S1B 88.6(4) . . ?
C21B Re2B N5B 174.8(5) . . ?
C21B Re2B C23B 88.7(7) . . ?
C23B Re2B S2B 172.7(4) . . ?
C23B Re2B S1B 92.0(4) . . ?
C23B Re2B N5B 96.3(5) . . ?
C22B Re2B S2B 93.6(4) . . ?
C22B Re2B S1B 176.5(4) . . ?
C22B Re2B N5B 91.3(5) . . ?
C22B Re2B C21B 89.9(6) . . ?
C22B Re2B C23B 91.1(6) . . ?
S1B Re1B S2B 83.52(10) . . ?
N1B Re1B S2B 88.2(3) . . ?
N1B Re1B S1B 77.9(3) . . ?
C1B Re1B S2B 94.6(4) . . ?
C1B Re1B S1B 175.9(5) . . ?
C1B Re1B N1B 98.4(5) . . ?
C1B Re1B C2B 88.9(7) . . ?
C1B Re1B C3B 87.7(6) . . ?
C2B Re1B S2B 175.4(5) . . ?
C2B Re1B S1B 93.1(5) . . ?
C2B Re1B N1B 94.2(5) . . ?
C2B Re1B C3B 89.1(6) . . ?
C3B Re1B S2B 88.1(5) . . ?
C3B Re1B S1B 95.9(4) . . ?
C3B Re1B N1B 173.1(5) . . ?
Re2B S2B Re1B 95.99(11) . . ?
C24B S2B Re2B 97.8(4) . . ?
C24B S2B Re1B 106.0(4) . . ?
Re1B S1B Re2B 95.73(12) . . ?
C4B S1B Re2B 105.8(5) . . ?
C4B S1B Re1B 97.1(4) . . ?
C9B O4B C6B 104.9(10) . . ?
C29B O10B C26B 103.9(10) . . ?
C4B N2B N1B 114.3(11) . . ?
N2B N1B Re1B 123.1(7) . . ?
C5B N1B Re1B 123.3(9) . . ?
C5B N1B N2B 113.6(11) . . ?
C4B N4B H4B 119.5 . . ?
C4B N4B C10B 120.9(11) . . ?
C10B N4B H4B 119.5 . . ?
O6B N3B C9B 115.5(15) . . ?
O5B N3B O6B 125.4(14) . . ?
O5B N3B C9B 119.1(14) . . ?
C24B N6B N5B 116.7(10) . . ?
N6B N5B Re2B 122.6(8) . . ?
C25B N5B Re2B 122.0(8) . . ?
C25B N5B N6B 115.3(11) . . ?
C24B N8B H8B 118.6 . . ?
C24B N8B C30B 122.9(11) . . ?
C30B N8B H8B 118.6 . . ?
O11B N7B O12B 124.3(14) . . ?
O11B N7B C29B 120.0(15) . . ?
O12B N7B C29B 115.6(14) . . ?
O1B C1B Re1B 175.2(14) . . ?
O2B C2B Re1B 177.2(17) . . ?
O3B C3B Re1B 178.2(14) . . ?
N2B C4B S1B 125.9(9) . . ?
N2B C4B N4B 118.6(12) . . ?
N4B C4B S1B 115.4(9) . . ?
N1B C5B H5B 116.5 . . ?
N1B C5B C6B 127.0(12) . . ?
C6B C5B H5B 116.5 . . ?
O4B C6B C5B 111.7(11) . . ?
C7B C6B O4B 108.8(12) . . ?
C7B C6B C5B 139.5(12) . . ?
C6B C7B H7B 125.7 . . ?
C6B C7B C8B 108.6(13) . . ?
C8B C7B H7B 125.7 . . ?
C7B C8B H8BA 128.1 . . ?
C9B C8B C7B 103.7(13) . . ?
C9B C8B H8BA 128.1 . . ?
O4B C9B N3B 116.0(13) . . ?
C8B C9B O4B 114.0(13) . . ?
C8B C9B N3B 129.9(15) . . ?
N4B C10B H10C 109.6 . . ?
N4B C10B H10D 109.6 . . ?
H10C C10B H10D 108.1 . . ?
C11B C10B N4B 110.5(13) . . ?
C11B C10B H10C 109.6 . . ?
C11B C10B H10D 109.6 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O9B C21B Re2B 178.6(16) . . ?
O8B C23B Re2B 178.6(15) . . ?
O7B C22B Re2B 178.9(14) . . ?
N6B C24B S2B 123.7(9) . . ?
N8B C24B S2B 117.5(9) . . ?
N8B C24B N6B 118.8(12) . . ?
N5B C25B H25B 116.2 . . ?
N5B C25B C26B 127.6(12) . . ?
C26B C25B H25B 116.2 . . ?
O10B C26B C25B 110.9(11) . . ?
C27B C26B O10B 110.2(12) . . ?
C27B C26B C25B 139.0(12) . . ?
C26B C27B H27B 126.3 . . ?
C26B C27B C28B 107.4(12) . . ?
C28B C27B H27B 126.3 . . ?
C27B C28B H28B 128.3 . . ?
C29B C28B C27B 103.5(12) . . ?
C29B C28B H28B 128.3 . . ?
O10B C29B N7B 114.5(13) . . ?
O10B C29B C28B 114.8(13) . . ?
C28B C29B N7B 130.6(14) . . ?
N8B C30B H30C 109.8 . . ?
N8B C30B H30D 109.8 . . ?
N8B C30B C31B 109.2(13) . . ?
H30C C30B H30D 108.3 . . ?
C31B C30B H30C 109.8 . . ?
C31B C30B H30D 109.8 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C50B O50B H50B 109.5 . . ?
O50B C50B H50A 109.5 . . ?
O50B C50B H50C 109.5 . . ?
O50B C50B H50D 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50A C50B H50D 109.5 . . ?
H50C C50B H50D 109.5 . . ?
H51A C51B H51B 109.5 . . ?
H51A C51B H51C 109.5 . . ?
H51B C51B H51C 109.5 . . ?
C52B C51B H51A 109.5 . . ?
C52B C51B H51B 109.5 . . ?
C52B C51B H51C 109.5 . . ?
H53A C53B H53B 109.5 . . ?
H53A C53B H53C 109.5 . . ?
H53B C53B H53C 109.5 . . ?
C52B C53B H53A 109.5 . . ?
C52B C53B H53B 109.5 . . ?
C52B C53B H53C 109.5 . . ?
O51B C52B C51B 119.1(17) . . ?
O51B C52B C53B 121.1(16) . . ?
C51B C52B C53B 120(2) . . ?
C54B O53B H53D 109.5 . . ?
O53B C54B H54A 109.5 . . ?
O53B C54B H54B 109.5 . . ?
O53B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
O52B C56B C55B 117(2) . . ?
O52B C56B C57B 118(2) . . ?
C55B C56B C57B 125(3) . . ?
C56B C55B H55A 109.5 . . ?
C56B C55B H55B 109.5 . . ?
C56B C55B H55C 109.5 . . ?
H55A C55B H55B 109.5 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
C56B C57B H57A 109.5 . . ?
C56B C57B H57B 109.5 . . ?
C56B C57B H57C 109.5 . . ?
H57A C57B H57B 109.5 . . ?
H57A C57B H57C 109.5 . . ?
H57B C57B H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1A S1A C4A N2A 7.1(12) . . . . ?
Re1A S1A C4A N4A -172.7(10) . . . . ?
Re1A S2A C24A N6A -90.1(11) . . . . ?
Re1A S2A C24A N8A 87.6(9) . . . . ?
Re1A N1A N2A C4A -11.7(14) . . . . ?
Re1A N1A C5A C6A -178.8(9) . . . . ?
Re2A S1A C4A N2A -91.1(11) . . . . ?
Re2A S1A C4A N4A 89.0(11) . . . . ?
Re2A S2A C24A N6A 8.3(11) . . . . ?
Re2A S2A C24A N8A -174.0(9) . . . . ?
Re2A N5A C25A C26A 176.7(10) . . . . ?
O4A C6A C7A C8A -2.2(16) . . . . ?
O5A N3A C9A O4A -1(2) . . . . ?
O5A N3A C9A C8A 179.4(18) . . . . ?
O6A N3A C9A O4A -179.7(12) . . . . ?
O6A N3A C9A C8A 1(2) . . . . ?
O10A C26A C27A C28A -0.4(16) . . . . ?
O11A N7A C29A O10A -2(2) . . . . ?
O11A N7A C29A C28A -179.5(19) . . . . ?
O12A N7A C29A O10A 175.4(13) . . . . ?
O12A N7A C29A C28A -2(3) . . . . ?
N1A N2A C4A S1A 1.4(16) . . . . ?
N1A N2A C4A N4A -178.8(11) . . . . ?
N1A C5A C6A O4A -173.7(11) . . . . ?
N1A C5A C6A C7A 2(3) . . . . ?
N2A N1A C5A C6A 0.4(18) . . . . ?
N6A N5A C25A C26A -4.1(19) . . . . ?
N5A N6A C24A S2A -1.4(16) . . . . ?
N5A N6A C24A N8A -179.0(10) . . . . ?
N5A C25A C26A O10A -174.6(12) . . . . ?
N5A C25A C26A C27A -1(3) . . . . ?
C5A N1A N2A C4A 169.1(11) . . . . ?
C5A C6A C7A C8A -178.4(15) . . . . ?
C6A O4A C9A N3A -179.2(11) . . . . ?
C6A O4A C9A C8A 0.5(15) . . . . ?
C6A C7A C8A C9A 2.5(18) . . . . ?
C7A C8A C9A O4A -1.9(18) . . . . ?
C7A C8A C9A N3A 177.8(15) . . . . ?
C9A O4A C6A C5A 178.3(10) . . . . ?
C9A O4A C6A C7A 1.1(14) . . . . ?
C10A N4A C4A S1A 178.7(10) . . . . ?
C10A N4A C4A N2A -1(2) . . . . ?
C4A N4A C10A C11A 177.2(16) . . . . ?
C24A N6A N5A Re2A -8.7(14) . . . . ?
C24A N6A N5A C25A 172.0(11) . . . . ?
C24A N8A C30A C31A -179.5(13) . . . . ?
C25A C26A C27A C28A -174.5(17) . . . . ?
C26A O10A C29A N7A -178.2(12) . . . . ?
C26A O10A C29A C28A -0.3(16) . . . . ?
C26A C27A C28A C29A 0.3(18) . . . . ?
C27A C28A C29A O10A 0.0(18) . . . . ?
C27A C28A C29A N7A 177.4(16) . . . . ?
C29A O10A C26A C25A 176.4(11) . . . . ?
C29A O10A C26A C27A 0.4(15) . . . . ?
C30A N8A C24A S2A 178.5(9) . . . . ?
C30A N8A C24A N6A -3.6(18) . . . . ?
Re2B S2B C24B N6B -6.1(11) . . . . ?
Re2B S2B C24B N8B 171.8(9) . . . . ?
Re2B S1B C4B N2B 89.9(12) . . . . ?
Re2B S1B C4B N4B -88.9(10) . . . . ?
Re2B N5B C25B C26B -175.9(10) . . . . ?
Re1B S2B C24B N6B 92.5(11) . . . . ?
Re1B S2B C24B N8B -89.7(10) . . . . ?
Re1B S1B C4B N2B -8.2(12) . . . . ?
Re1B S1B C4B N4B 173.1(10) . . . . ?
Re1B N1B C5B C6B 179.9(10) . . . . ?
O4B C6B C7B C8B -0.5(18) . . . . ?
O6B N3B C9B O4B -179.4(12) . . . . ?
O6B N3B C9B C8B -1(2) . . . . ?
O5B N3B C9B O4B 0(2) . . . . ?
O5B N3B C9B C8B 178.3(17) . . . . ?
O10B C26B C27B C28B -4.4(16) . . . . ?
O11B N7B C29B O10B 5(2) . . . . ?
O11B N7B C29B C28B -179.7(18) . . . . ?
O12B N7B C29B O10B -178.4(13) . . . . ?
O12B N7B C29B C28B -3(2) . . . . ?
N2B N1B C5B C6B 0.9(19) . . . . ?
N1B N2B C4B S1B -0.1(17) . . . . ?
N1B N2B C4B N4B 178.6(11) . . . . ?
N1B C5B C6B O4B 175.8(12) . . . . ?
N1B C5B C6B C7B -5(3) . . . . ?
N6B N5B C25B C26B 5(2) . . . . ?
N5B N6B C24B S2B -1.4(16) . . . . ?
N5B N6B C24B N8B -179.3(11) . . . . ?
N5B C25B C26B O10B 175.8(13) . . . . ?
N5B C25B C26B C27B -5(3) . . . . ?
C4B N2B N1B Re1B 11.1(15) . . . . ?
C4B N2B N1B C5B -169.9(11) . . . . ?
C4B N4B C10B C11B -176.5(15) . . . . ?
C5B C6B C7B C8B 179.9(16) . . . . ?
C6B O4B C9B N3B 178.3(11) . . . . ?
C6B O4B C9B C8B -0.5(16) . . . . ?
C6B C7B C8B C9B 0.2(19) . . . . ?
C7B C8B C9B O4B 0.2(19) . . . . ?
C7B C8B C9B N3B -178.4(14) . . . . ?
C9B O4B C6B C5B -179.7(11) . . . . ?
C9B O4B C6B C7B 0.6(15) . . . . ?
C10B N4B C4B S1B -179.6(10) . . . . ?
C10B N4B C4B N2B 2(2) . . . . ?
C24B N6B N5B Re2B 10.4(14) . . . . ?
C24B N6B N5B C25B -170.7(12) . . . . ?
C24B N8B C30B C31B -175.3(14) . . . . ?
C25B C26B C27B C28B 176.1(16) . . . . ?
C26B O10B C29B N7B 176.0(12) . . . . ?
C26B O10B C29B C28B 0.2(16) . . . . ?
C26B C27B C28B C29B 4.1(16) . . . . ?
C27B C28B C29B O10B -2.7(17) . . . . ?
C27B C28B C29B N7B -177.7(15) . . . . ?
C29B O10B C26B C25B -177.7(11) . . . . ?
C29B O10B C26B C27B 2.6(15) . . . . ?
C30B N8B C24B S2B -177.9(10) . . . . ?
C30B N8B C24B N6B 0.1(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mcd_esc_re_jan14_0m
_database_code_depnum_ccdc_archive 'CCDC 1017882'
_audit_update_record             
;
2015-05-23 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_audit_creation_date             2015-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 Br N4 O6 Re S, 1(C7 H8)'
_chemical_formula_sum            'C18 H18 Br N4 O6 Re S'
_chemical_formula_weight         684.53
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   11.1341(6)
_cell_length_b                   18.3725(10)
_cell_length_c                   11.6288(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.055(3)
_cell_angle_gamma                90
_cell_volume                     2334.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9162
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.046
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.2969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1463 before and 0.0742 after correction. The Ratio of minimum to maximum transmission is 0.3981. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19069
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3411
_reflns_number_total             4570
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         2.353
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4570
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+16.3538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C18
 1.47 with sigma of 0.04
 C13A-C18A
 1.47 with sigma of 0.04
 C18-C14 \\sim C18-C12 \\sim C18A-C14A \\sim C18A-C12A
 with sigma of 0.04
3. Rigid bond restraints
 C18, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C13A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C18) = Uanis(C18A)
5. Rigid body (RIGU) restrains
 C13, C14, C15, C16, C17, C12, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13A, C14A, C15A, C16A, C17A, C12A, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C13A)=Sof(C12A)=Sof(H12A)=
 Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=
 Sof(H14A)=1-FVAR(1)
 Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=
 Sof(H17)=Sof(C12)=Sof(H12)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
7.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F)
7.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), N4(H4), N2(H2), C14(H14), C15(H15), C16(H16),
 C17(H17), C12(H12), C12A(H12A), C17A(H17A), C16A(H16A), C15A(H15A), C14A(H14A)
7.d Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C12), C13A(C12A,C17A,C16A,C15A,C14A)
7.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br1 Br 0.71707(9) 0.58547(5) 0.11467(8) 0.0576(3) Uani 1 1 d . . . . .
C1 C 0.8106(11) 0.5660(7) 0.3995(10) 0.081(4) Uani 1 1 d . . . . .
C2 C 0.7369(10) 0.4350(6) 0.4273(8) 0.064(3) Uani 1 1 d . . . . .
C3 C 0.8801(11) 0.4598(6) 0.2716(9) 0.065(3) Uani 1 1 d . . . . .
C11 C 0.1234(10) 0.5727(8) 0.1112(14) 0.103(5) Uani 1 1 d . . . . .
H11A H 0.1305 0.5899 0.0348 0.154 Uiso 1 1 calc GR . . . .
H11B H 0.0718 0.6051 0.1447 0.154 Uiso 1 1 calc GR . . . .
H11C H 0.0882 0.5248 0.1047 0.154 Uiso 1 1 calc GR . . . .
C10 C 0.2494(10) 0.5700(7) 0.1893(11) 0.080(3) Uani 1 1 d . . . . .
H10A H 0.2851 0.6183 0.1969 0.096 Uiso 1 1 calc R . . . .
H10B H 0.2428 0.5529 0.2668 0.096 Uiso 1 1 calc R . . . .
C4 C 0.4419(8) 0.5039(5) 0.1840(8) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.6268(8) 0.3668(5) 0.1111(7) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.5674 0.3541 0.0466 0.055 Uiso 1 1 calc R . . . .
C6 C 0.7308(8) 0.3203(5) 0.1387(7) 0.047(2) Uani 1 1 d . . . . .
C7 C 0.7754(9) 0.2718(5) 0.0707(8) 0.063(3) Uani 1 1 d . . . . .
H7 H 0.7450 0.2629 -0.0082 0.075 Uiso 1 1 calc R . . . .
C8 C 0.8757(10) 0.2372(5) 0.1405(8) 0.062(3) Uani 1 1 d . . . . .
H8 H 0.9263 0.2020 0.1175 0.074 Uiso 1 1 calc R . . . .
C9 C 0.8826(8) 0.2655(5) 0.2460(7) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.3265(7) 0.5210(5) 0.1377(7) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.2951 0.5014 0.0717 0.069 Uiso 1 1 calc R . . . .
N2 N 0.4931(6) 0.4549(4) 0.1241(5) 0.0425(16) Uani 1 1 d . . . . .
H2 H 0.4540 0.4413 0.0565 0.051 Uiso 1 1 calc R . . . .
N1 N 0.6070(6) 0.4250(4) 0.1671(5) 0.0401(15) Uani 1 1 d . . . . .
N3 N 0.9646(8) 0.2497(5) 0.3532(7) 0.059(2) Uani 1 1 d . . . . .
O1 O 0.8633(10) 0.6091(6) 0.4620(9) 0.128(4) Uani 1 1 d . . . . .
O2 O 0.7444(9) 0.3978(5) 0.5074(6) 0.096(3) Uani 1 1 d . . . . .
O3 O 0.9737(8) 0.4404(5) 0.2591(9) 0.099(3) Uani 1 1 d . . . . .
O4 O 0.7955(5) 0.3159(3) 0.2509(4) 0.0483(14) Uani 1 1 d . . . . .
O5 O 1.0493(7) 0.2086(5) 0.3468(7) 0.081(2) Uani 1 1 d . . . . .
O6 O 0.9425(8) 0.2758(5) 0.4426(6) 0.097(3) Uani 1 1 d . . . . .
Re1 Re 0.72421(3) 0.49605(2) 0.29605(3) 0.04822(16) Uani 1 1 d . . . . .
S S 0.5189(2) 0.54153(15) 0.3092(2) 0.0597(6) Uani 1 1 d . . . . .
C13 C 0.778(3) 0.1804(18) 0.716(2) 0.163(8) Uani 0.56(3) 1 d D . P A 1
C14 C 0.825(3) 0.1432(15) 0.819(3) 0.166(9) Uani 0.56(3) 1 d G . P A 1
H14 H 0.7792 0.1066 0.8451 0.199 Uiso 0.56(3) 1 calc R . P A 1
C15 C 0.940(3) 0.161(2) 0.882(2) 0.174(9) Uani 0.56(3) 1 d G . P A 1
H15 H 0.9716 0.1358 0.9512 0.209 Uiso 0.56(3) 1 calc R . P A 1
C16 C 1.009(3) 0.215(2) 0.843(3) 0.174(9) Uani 0.56(3) 1 d G . P A 1
H16 H 1.0859 0.2270 0.8855 0.209 Uiso 0.56(3) 1 calc R . P A 1
C17 C 0.962(3) 0.2525(16) 0.740(3) 0.173(9) Uani 0.56(3) 1 d G . P A 1
H17 H 1.0077 0.2891 0.7138 0.208 Uiso 0.56(3) 1 calc R . P A 1
C12 C 0.847(3) 0.2351(17) 0.677(2) 0.169(10) Uani 0.56(3) 1 d G . P A 1
H12 H 0.8154 0.2600 0.6077 0.202 Uiso 0.56(3) 1 calc R . P A 1
C18 C 0.664(4) 0.157(3) 0.649(4) 0.221(12) Uani 0.56(3) 1 d D U P A 1
H18A H 0.6427 0.1874 0.5804 0.332 Uiso 0.56(3) 1 calc R . P A 1
H18B H 0.6705 0.1075 0.6250 0.332 Uiso 0.56(3) 1 calc R . P A 1
H18C H 0.6018 0.1610 0.6952 0.332 Uiso 0.56(3) 1 calc R . P A 1
C18A C 0.686(5) 0.217(4) 0.612(4) 0.221(12) Uani 0.44(3) 1 d D U P A 2
H18D H 0.6227 0.1823 0.6180 0.332 Uiso 0.44(3) 1 calc R . P A 2
H18E H 0.6532 0.2654 0.6127 0.332 Uiso 0.44(3) 1 calc R . P A 2
H18F H 0.7144 0.2092 0.5403 0.332 Uiso 0.44(3) 1 calc R . P A 2
C13A C 0.785(3) 0.208(2) 0.709(3) 0.175(11) Uani 0.44(3) 1 d D . P A 2
C12A C 0.886(4) 0.253(2) 0.718(3) 0.173(12) Uani 0.44(3) 1 d G . P A 2
H12A H 0.8850 0.2925 0.6667 0.207 Uiso 0.44(3) 1 calc R . P A 2
C17A C 0.990(3) 0.240(2) 0.803(4) 0.173(11) Uani 0.44(3) 1 d G . P A 2
H17A H 1.0580 0.2701 0.8086 0.207 Uiso 0.44(3) 1 calc R . P A 2
C16A C 0.992(4) 0.181(3) 0.879(3) 0.173(11) Uani 0.44(3) 1 d G . P A 2
H16A H 1.0612 0.1725 0.9357 0.208 Uiso 0.44(3) 1 calc R . P A 2
C15A C 0.890(5) 0.136(2) 0.870(3) 0.171(11) Uani 0.44(3) 1 d G . P A 2
H15A H 0.8915 0.0973 0.9209 0.205 Uiso 0.44(3) 1 calc R . P A 2
C14A C 0.787(4) 0.150(2) 0.785(4) 0.171(10) Uani 0.44(3) 1 d G . P A 2
H14A H 0.7186 0.1197 0.7790 0.205 Uiso 0.44(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Re1 2.6627(10) . ?
C1 O1 1.156(13) . ?
C1 Re1 1.892(11) . ?
C2 O2 1.146(12) . ?
C2 Re1 1.877(10) . ?
C3 O3 1.137(13) . ?
C3 Re1 1.931(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C10 1.519(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N4 1.451(12) . ?
C4 N4 1.331(11) . ?
C4 N2 1.332(11) . ?
C4 S 1.690(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.427(12) . ?
C5 N1 1.292(10) . ?
C6 C7 1.347(12) . ?
C6 O4 1.366(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.321(12) . ?
C9 N3 1.427(11) . ?
C9 O4 1.351(10) . ?
N4 H4 0.8600 . ?
N2 H2 0.8600 . ?
N2 N1 1.384(9) . ?
N1 Re1 2.215(6) . ?
N3 O5 1.222(11) . ?
N3 O6 1.212(10) . ?
Re1 S 2.466(3) . ?
C13 C14 1.3900 . ?
C13 C12 1.3900 . ?
C13 C18 1.42(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C12 1.3900 . ?
C12 H12 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18A C13A 1.42(3) . ?
C13A C12A 1.3900 . ?
C13A C14A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9300 . ?

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 C1 Re1 179.4(12) . . ?
O2 C2 Re1 179.8(11) . . ?
O3 C3 Re1 177.7(10) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N4 C10 C11 109.0(10) . . ?
N4 C10 H10A 109.9 . . ?
N4 C10 H10B 109.9 . . ?
N4 C4 N2 115.2(8) . . ?
N4 C4 S 122.9(7) . . ?
N2 C4 S 122.0(7) . . ?
C6 C5 H5 116.8 . . ?
N1 C5 H5 116.8 . . ?
N1 C5 C6 126.4(7) . . ?
C7 C6 C5 129.8(7) . . ?
C7 C6 O4 109.6(7) . . ?
O4 C6 C5 120.4(7) . . ?
C6 C7 H7 126.2 . . ?
C6 C7 C8 107.6(8) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 H8 127.6 . . ?
C9 C8 C7 104.9(8) . . ?
C9 C8 H8 127.6 . . ?
C8 C9 N3 130.2(9) . . ?
C8 C9 O4 113.3(8) . . ?
O4 C9 N3 116.5(8) . . ?
C10 N4 H4 117.2 . . ?
C4 N4 C10 125.5(9) . . ?
C4 N4 H4 117.2 . . ?
C4 N2 H2 118.8 . . ?
C4 N2 N1 122.3(7) . . ?
N1 N2 H2 118.8 . . ?
C5 N1 N2 112.3(6) . . ?
C5 N1 Re1 133.9(6) . . ?
N2 N1 Re1 113.0(5) . . ?
O5 N3 C9 116.4(8) . . ?
O6 N3 C9 117.9(9) . . ?
O6 N3 O5 125.6(8) . . ?
C9 O4 C6 104.5(6) . . ?
C1 Re1 Br1 91.1(4) . . ?
C1 Re1 C3 88.1(5) . . ?
C1 Re1 N1 173.0(4) . . ?
C1 Re1 S 95.5(4) . . ?
C2 Re1 Br1 177.1(3) . . ?
C2 Re1 C1 86.5(5) . . ?
C2 Re1 C3 89.1(5) . . ?
C2 Re1 N1 98.1(4) . . ?
C2 Re1 S 94.5(3) . . ?
C3 Re1 Br1 89.3(3) . . ?
C3 Re1 N1 97.3(3) . . ?
C3 Re1 S 175.1(3) . . ?
N1 Re1 Br1 84.44(16) . . ?
N1 Re1 S 78.97(18) . . ?
S Re1 Br1 87.29(7) . . ?
C4 S Re1 97.6(3) . . ?
C14 C13 C12 120.0 . . ?
C18 C13 C14 118.2(15) . . ?
C18 C13 C12 121.6(15) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C12 C17 H17 120.0 . . ?
C13 C12 H12 120.0 . . ?
C17 C12 C13 120.0 . . ?
C17 C12 H12 120.0 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
C18A C13A C12A 119.2(16) . . ?
C18A C13A C14A 120.3(16) . . ?
C12A C13A C14A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C13A C12A C17A 120.0 . . ?
C17A C12A H12A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C12A C17A C16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?

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
C11 C10 N4 C4 -178.1(10) . . . . ?
C4 N2 N1 C5 164.0(8) . . . . ?
C4 N2 N1 Re1 -24.9(9) . . . . ?
C5 C6 C7 C8 -177.1(10) . . . . ?
C5 C6 O4 C9 177.5(8) . . . . ?
C6 C5 N1 N2 -175.2(8) . . . . ?
C6 C5 N1 Re1 16.3(13) . . . . ?
C6 C7 C8 C9 1.8(12) . . . . ?
C7 C6 O4 C9 2.4(10) . . . . ?
C7 C8 C9 N3 178.1(10) . . . . ?
C7 C8 C9 O4 -0.2(12) . . . . ?
C8 C9 N3 O5 7.5(15) . . . . ?
C8 C9 N3 O6 -169.9(11) . . . . ?
C8 C9 O4 C6 -1.3(10) . . . . ?
N4 C4 N2 N1 -172.3(7) . . . . ?
N4 C4 S Re1 -169.0(7) . . . . ?
N2 C4 N4 C10 176.7(9) . . . . ?
N2 C4 S Re1 10.8(7) . . . . ?
N1 C5 C6 C7 -159.8(10) . . . . ?
N1 C5 C6 O4 26.2(14) . . . . ?
N3 C9 O4 C6 -179.9(7) . . . . ?
O4 C6 C7 C8 -2.6(12) . . . . ?
O4 C9 N3 O5 -174.3(8) . . . . ?
O4 C9 N3 O6 8.3(13) . . . . ?
S C4 N4 C10 -3.5(14) . . . . ?
S C4 N2 N1 7.9(11) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C12 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C16 C17 C12 C13 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C18 C13 C14 C15 175(4) . . . . ?
C18 C13 C12 C17 -175(4) . . . . ?
C18A C13A C12A C17A -172(4) . . . . ?
C18A C13A C14A C15A 172(4) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C17A C16A C15A 0.0 . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C14A C13A C12A C17A 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mcd_psc2_18315_0m
_database_code_depnum_ccdc_archive 'CCDC 1402539'
_audit_update_record             
;
2015-05-23 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_audit_creation_date             2015-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 N8 O12 Re2 S2, 2(C H4 O)'
_chemical_formula_sum            'C32 H26 N8 O14 Re2 S2'
_chemical_formula_weight         1183.13
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.149(5)
_cell_length_b                   12.336(3)
_cell_length_c                   13.934(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.929(3)
_cell_angle_gamma                90
_cell_volume                     3850.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.467
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.382909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1827 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.3829.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9582
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.818
_diffrn_ambient_temperature      99.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3170
_reflns_number_total             3775
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         3.483
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.348
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1094P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1532
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
2.c Idealised tetrahedral OH refined as rotating group:
 O7(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.43783(2) 0.12673(2) 0.29950(2) 0.01958(17) Uani 1 1 d . . . . .
S1 S 0.54632(8) 0.15738(16) 0.37089(15) 0.0202(4) Uani 1 1 d . . . . .
O1 O 0.3010(3) 0.1132(5) 0.1934(6) 0.0432(18) Uani 1 1 d . . . . .
O2 O 0.4422(4) -0.1201(5) 0.2740(7) 0.0475(19) Uani 1 1 d . . . . .
O3 O 0.4301(3) 0.0875(5) 0.5111(5) 0.0392(15) Uani 1 1 d . . . . .
O4 O 0.3362(2) 0.5177(5) 0.2507(4) 0.0264(12) Uani 1 1 d . . . . .
O5 O 0.2484(4) 0.6459(6) 0.1432(6) 0.052(2) Uani 1 1 d . . . . .
O6 O 0.2903(4) 0.7837(6) 0.2350(6) 0.076(3) Uani 1 1 d . . . . .
N1 N 0.5983(3) 0.3474(5) 0.4249(5) 0.0183(12) Uani 1 1 d . . . . .
H1 H 0.6287 0.3022 0.4437 0.022 Uiso 1 1 calc R . . . .
N2 N 0.4959(3) 0.3576(5) 0.3693(5) 0.0216(14) Uani 1 1 d . . . . .
N3 N 0.4422(2) 0.3016(5) 0.3248(5) 0.0198(13) Uani 1 1 d . . . . .
N4 N 0.2888(4) 0.6880(7) 0.2114(6) 0.048(2) Uani 1 1 d . . . . .
C1 C 0.3523(4) 0.1186(7) 0.2347(8) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.4400(3) -0.0270(8) 0.2820(7) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.4329(4) 0.1018(6) 0.4320(6) 0.0231(16) Uani 1 1 d . . . . .
C4 C 0.5449(3) 0.3003(5) 0.3866(5) 0.0152(14) Uani 1 1 d . . . . .
C5 C 0.3943(3) 0.3618(6) 0.3000(6) 0.0225(17) Uani 1 1 d . . . . .
H5 H 0.3571 0.3253 0.2713 0.027 Uiso 1 1 calc R . . . .
C6 C 0.3918(3) 0.4768(6) 0.3115(6) 0.0247(16) Uani 1 1 d . . . . .
C7 C 0.4280(4) 0.5595(6) 0.3656(6) 0.0271(17) Uani 1 1 d . . . . .
H7 H 0.4683 0.5537 0.4118 0.033 Uiso 1 1 calc R . . . .
C8 C 0.3932(4) 0.6557(7) 0.3389(7) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.4052 0.7266 0.3651 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3402(5) 0.6258(6) 0.2694(8) 0.035(2) Uani 1 1 d . . . . .
C10 C 0.6144(3) 0.4595(6) 0.4404(5) 0.0185(14) Uani 1 1 d . . . . .
C11 C 0.6709(3) 0.4838(7) 0.5111(6) 0.0272(17) Uani 1 1 d . . . . .
H11 H 0.6975 0.4270 0.5455 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6888(4) 0.5912(7) 0.5317(7) 0.033(2) Uani 1 1 d . . . . .
H12 H 0.7274 0.6075 0.5810 0.039 Uiso 1 1 calc R . . . .
C13 C 0.6508(4) 0.6746(7) 0.4809(6) 0.0324(19) Uani 1 1 d . . . . .
H13 H 0.6630 0.7480 0.4948 0.039 Uiso 1 1 calc R . . . .
C14 C 0.5943(4) 0.6489(7) 0.4089(7) 0.0265(18) Uani 1 1 d . . . . .
H14 H 0.5681 0.7056 0.3729 0.032 Uiso 1 1 calc R . . . .
C15 C 0.5755(3) 0.5424(6) 0.3888(6) 0.0214(15) Uani 1 1 d . . . . .
H15 H 0.5367 0.5260 0.3405 0.026 Uiso 1 1 calc R . . . .
O7 O 0.7023(3) 0.2128(6) 0.5320(7) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.7368 0.2376 0.5627 0.094 Uiso 1 1 calc GR . . . .
C16 C 0.7017(5) 0.0986(9) 0.5548(10) 0.056(3) Uani 1 1 d . . . . .
H16A H 0.7000 0.0561 0.4943 0.084 Uiso 1 1 calc GR . . . .
H16B H 0.6667 0.0822 0.5716 0.084 Uiso 1 1 calc GR . . . .
H16C H 0.7380 0.0800 0.6138 0.084 Uiso 1 1 calc GR . . . .


_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 S1 2.4597(19) . ?
Re1 S1 2.570(2) 2_655 ?
Re1 N3 2.183(7) . ?
Re1 C1 1.924(8) . ?
Re1 C2 1.916(10) . ?
Re1 C3 1.919(8) . ?
S1 Re1 2.570(2) 2_655 ?
S1 C4 1.779(7) . ?
O1 C1 1.156(11) . ?
O2 C2 1.156(11) . ?
O3 C3 1.143(10) . ?
O4 C6 1.388(8) . ?
O4 C9 1.356(10) . ?
O5 N4 1.196(12) . ?
O6 N4 1.223(11) . ?
N1 H1 0.8800 . ?
N1 C4 1.332(9) . ?
N1 C10 1.430(9) . ?
N2 N3 1.394(8) . ?
N2 C4 1.320(9) . ?
N3 C5 1.309(9) . ?
N4 C9 1.427(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.431(10) . ?
C6 C7 1.370(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.420(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.336(14) . ?
C10 C11 1.385(10) . ?
C10 C15 1.392(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(10) . ?
C15 H15 0.9500 . ?
O7 H7A 0.8400 . ?
O7 C16 1.444(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
S1 Re1 S1 81.22(7) . 2_655 ?
N3 Re1 S1 78.61(15) . . ?
N3 Re1 S1 89.34(17) . 2_655 ?
C1 Re1 S1 173.2(3) . . ?
C1 Re1 S1 94.5(3) . 2_655 ?
C1 Re1 N3 96.1(3) . . ?
C2 Re1 S1 97.3(2) . . ?
C2 Re1 S1 90.4(3) . 2_655 ?
C2 Re1 N3 175.9(3) . . ?
C2 Re1 C1 87.9(3) . . ?
C2 Re1 C3 88.7(4) . . ?
C3 Re1 S1 94.3(2) . . ?
C3 Re1 S1 175.3(2) . 2_655 ?
C3 Re1 N3 91.2(3) . . ?
C3 Re1 C1 90.1(4) . . ?
Re1 S1 Re1 96.17(6) . 2_655 ?
C4 S1 Re1 106.0(2) . 2_655 ?
C4 S1 Re1 97.8(2) . . ?
C9 O4 C6 104.8(6) . . ?
C4 N1 H1 114.7 . . ?
C4 N1 C10 130.5(6) . . ?
C10 N1 H1 114.7 . . ?
C4 N2 N3 115.9(6) . . ?
N2 N3 Re1 122.9(4) . . ?
C5 N3 Re1 122.2(5) . . ?
C5 N3 N2 114.9(6) . . ?
O5 N4 O6 124.5(8) . . ?
O5 N4 C9 119.7(9) . . ?
O6 N4 C9 115.8(9) . . ?
O1 C1 Re1 178.3(10) . . ?
O2 C2 Re1 178.3(9) . . ?
O3 C3 Re1 179.6(9) . . ?
N1 C4 S1 114.9(5) . . ?
N2 C4 S1 124.5(5) . . ?
N2 C4 N1 120.5(6) . . ?
N3 C5 H5 116.5 . . ?
N3 C5 C6 127.0(7) . . ?
C6 C5 H5 116.5 . . ?
O4 C6 C5 111.2(6) . . ?
C7 C6 O4 109.7(7) . . ?
C7 C6 C5 139.0(7) . . ?
C6 C7 H7 126.7 . . ?
C6 C7 C8 106.6(8) . . ?
C8 C7 H7 126.7 . . ?
C7 C8 H8 127.1 . . ?
C9 C8 C7 105.7(8) . . ?
C9 C8 H8 127.1 . . ?
O4 C9 N4 115.8(9) . . ?
C8 C9 O4 113.1(8) . . ?
C8 C9 N4 131.1(8) . . ?
C11 C10 N1 117.1(6) . . ?
C11 C10 C15 120.2(7) . . ?
C15 C10 N1 122.6(6) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(8) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(8) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(8) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 H15 120.4 . . ?
C14 C15 C10 119.1(7) . . ?
C14 C15 H15 120.4 . . ?
C16 O7 H7A 109.5 . . ?
O7 C16 H16A 109.5 . . ?
O7 C16 H16B 109.5 . . ?
O7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S1 C4 N1 -179.6(5) . . . . ?
Re1 S1 C4 N1 -80.9(5) 2_655 . . . ?
Re1 S1 C4 N2 4.9(6) . . . . ?
Re1 S1 C4 N2 103.6(6) 2_655 . . . ?
Re1 N3 C5 C6 -179.0(6) . . . . ?
O4 C6 C7 C8 1.1(8) . . . . ?
O5 N4 C9 O4 -7.9(14) . . . . ?
O5 N4 C9 C8 170.6(11) . . . . ?
O6 N4 C9 O4 173.5(9) . . . . ?
O6 N4 C9 C8 -8.0(17) . . . . ?
N1 C10 C11 C12 -178.4(7) . . . . ?
N1 C10 C15 C14 179.4(7) . . . . ?
N2 N3 C5 C6 1.8(12) . . . . ?
N3 N2 C4 S1 -7.6(10) . . . . ?
N3 N2 C4 N1 177.1(6) . . . . ?
N3 C5 C6 O4 162.1(8) . . . . ?
N3 C5 C6 C7 -18.6(16) . . . . ?
C4 N1 C10 C11 159.4(7) . . . . ?
C4 N1 C10 C15 -19.8(11) . . . . ?
C4 N2 N3 Re1 6.4(9) . . . . ?
C4 N2 N3 C5 -174.3(6) . . . . ?
C5 C6 C7 C8 -178.2(9) . . . . ?
C6 O4 C9 N4 177.1(8) . . . . ?
C6 O4 C9 C8 -1.7(10) . . . . ?
C6 C7 C8 C9 -2.0(9) . . . . ?
C7 C8 C9 O4 2.3(11) . . . . ?
C7 C8 C9 N4 -176.2(10) . . . . ?
C9 O4 C6 C5 179.8(7) . . . . ?
C9 O4 C6 C7 0.3(9) . . . . ?
C10 N1 C4 S1 174.6(6) . . . . ?
C10 N1 C4 N2 -9.6(11) . . . . ?
C10 C11 C12 C13 -1.0(13) . . . . ?
C11 C10 C15 C14 0.3(11) . . . . ?
C11 C12 C13 C14 0.1(13) . . . . ?
C12 C13 C14 C15 0.9(13) . . . . ?
C13 C14 C15 C10 -1.1(12) . . . . ?
C15 C10 C11 C12 0.8(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mcd_msc2_020315_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1402565'
_audit_update_record             
;
2015-05-25 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_audit_creation_date             2015-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Br N4 O6 Re S, 0.5(C7 H8)'
_chemical_formula_sum            'C13.50 H12 Br N4 O6 Re S'
_chemical_formula_weight         624.44
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5512(7)
_cell_length_b                   10.6017(9)
_cell_length_c                   12.8522(12)
_cell_angle_alpha                94.519(5)
_cell_angle_beta                 97.975(5)
_cell_angle_gamma                90.201(4)
_cell_volume                     1015.66(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.056
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.087
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1506 before and 0.0903 after correction.
The Ratio of minimum to maximum transmission is 0.4665.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18391
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.255
_diffrn_reflns_theta_min         1.927
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3956
_reflns_number_total             4491
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C11 \\sim C17-C13
 with sigma of 0.02
3. Rigid bond restraints
 C17, C11, C12, C16, C13, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C16 \\sim C13 \\sim C17 \\sim C15 \\sim C14: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O5) = Uanis(O6)
5. Rigid body (RIGU) restrains
 C17, C11, C12, C16, C13, C15, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C11(0.5) H11(0.5) C12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5)
 C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
7.a Me refined with riding coordinates:
 C17(H17A,H17B,H17C)
7.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C5(H5), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16)
7.c Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16)
7.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.75453(3) 0.28611(2) 0.44261(2) 0.02027(12) Uani 1 1 d . . . . .
Br1 Br 0.81631(9) 0.04232(7) 0.39392(6) 0.02908(18) Uani 1 1 d . . . . .
S1 S 0.4959(2) 0.25591(17) 0.30257(14) 0.0250(4) Uani 1 1 d . . . . .
O1 O 1.0074(7) 0.3805(5) 0.2956(5) 0.0418(14) Uani 1 1 d . . . . .
O2 O 0.6867(7) 0.5671(5) 0.4958(5) 0.0339(13) Uani 1 1 d . . . . .
O3 O 1.0758(7) 0.2859(6) 0.6210(5) 0.0419(14) Uani 1 1 d . . . . .
O4 O 0.7387(7) 0.2064(5) 0.7969(4) 0.0340(12) Uani 1 1 d . . . . .
O5 O 0.9823(12) 0.3338(7) 1.0301(6) 0.086(2) Uani 1 1 d . . . . .
O6 O 0.9137(12) 0.1416(7) 0.9751(6) 0.086(2) Uani 1 1 d . . . . .
N1 N 0.5516(7) 0.2080(5) 0.5314(5) 0.0214(12) Uani 1 1 d . . . . .
N2 N 0.4112(7) 0.1429(6) 0.4688(5) 0.0229(12) Uani 1 1 d . . . . .
H2 H 0.3495 0.0869 0.4965 0.027 Uiso 1 1 calc R . . . .
N3 N 0.2190(7) 0.1045(6) 0.3167(5) 0.0255(13) Uani 1 1 d . . . . .
H3 H 0.1551 0.0605 0.3538 0.031 Uiso 1 1 calc R . . . .
N4 N 0.9123(12) 0.2554(7) 0.9642(6) 0.056(2) Uani 1 1 d . . . . .
C1 C 0.7116(8) 0.4592(6) 0.4767(5) 0.0220(14) Uani 1 1 d . . . . .
C2 C 0.9138(9) 0.3453(6) 0.3506(6) 0.0266(15) Uani 1 1 d . . . . .
C3 C 0.9540(10) 0.2882(7) 0.5547(6) 0.0296(16) Uani 1 1 d . . . . .
C4 C 0.3665(8) 0.1638(6) 0.3651(5) 0.0231(14) Uani 1 1 d . . . . .
C5 C 0.5557(9) 0.1986(6) 0.6311(5) 0.0244(15) Uani 1 1 d . . . . .
H5 H 0.4766 0.1392 0.6528 0.029 Uiso 1 1 calc R . . . .
C6 C 0.6718(9) 0.2718(7) 0.7113(5) 0.0260(15) Uani 1 1 d . . . . .
C7 C 0.7187(11) 0.3962(8) 0.7304(6) 0.0351(19) Uani 1 1 d . . . . .
H7 H 0.6872 0.4609 0.6844 0.042 Uiso 1 1 calc R . . . .
C8 C 0.8233(10) 0.4121(7) 0.8315(6) 0.0324(17) Uani 1 1 d . . . . .
H8 H 0.8778 0.4878 0.8662 0.039 Uiso 1 1 calc R . . . .
C9 C 0.8277(10) 0.2985(7) 0.8663(5) 0.0320(17) Uani 1 1 d . . . . .
C10 C 0.1587(10) 0.1099(7) 0.2029(6) 0.0334(17) Uani 1 1 d . . . . .
H10A H 0.2515 0.0756 0.1629 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.1362 0.1979 0.1876 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.0483 0.0596 0.1828 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.474(2) 0.3150(15) 0.9970(12) 0.097(5) Uani 0.5 1 d . U P A -1
H11 H 0.5117 0.3950 1.0314 0.116 Uiso 0.5 1 calc R . P A -1
C12 C 0.350(2) 0.3083(14) 0.9057(13) 0.091(5) Uani 0.5 1 d G U P A -1
C13 C 0.2941(18) 0.1912(16) 0.8553(11) 0.085(5) Uani 0.5 1 d G U P A -1
H13 H 0.2098 0.1867 0.7930 0.102 Uiso 0.5 1 calc R . P A -1
C14 C 0.362(2) 0.0808(14) 0.8962(13) 0.081(5) Uani 0.5 1 d G U P A -1
H14 H 0.3234 0.0008 0.8618 0.097 Uiso 0.5 1 calc R . P A -1
C15 C 0.485(2) 0.0875(15) 0.9874(13) 0.086(5) Uani 0.5 1 d G U P A -1
H15 H 0.5311 0.0121 1.0154 0.103 Uiso 0.5 1 calc R . P A -1
C16 C 0.5410(19) 0.2046(18) 1.0378(11) 0.103(6) Uani 0.5 1 d G U P A -1
H16 H 0.6253 0.2092 1.1002 0.124 Uiso 0.5 1 calc R . P A -1
C17 C 0.322(3) 0.422(3) 0.853(2) 0.102(7) Uani 0.5 1 d . U P A -1
H17A H 0.3701 0.4944 0.9009 0.153 Uiso 0.5 1 calc R . P A -1
H17B H 0.3831 0.4165 0.7905 0.153 Uiso 0.5 1 calc R . P A -1
H17C H 0.1936 0.4330 0.8320 0.153 Uiso 0.5 1 calc R . P A -1


_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 Br1 2.6690(8) . ?
Re1 S1 2.4672(17) . ?
Re1 N1 2.228(5) . ?
Re1 C1 1.892(7) . ?
Re1 C2 1.935(7) . ?
Re1 C3 1.933(7) . ?
S1 C4 1.700(7) . ?
O1 C2 1.147(8) . ?
O2 C1 1.173(8) . ?
O3 C3 1.165(9) . ?
O4 C6 1.384(8) . ?
O4 C9 1.376(8) . ?
O5 N4 1.204(9) . ?
O6 N4 1.225(10) . ?
N1 N2 1.385(7) . ?
N1 C5 1.289(9) . ?
N2 H2 0.8800 . ?
N2 C4 1.364(8) . ?
N3 H3 0.8800 . ?
N3 C4 1.328(8) . ?
N3 C10 1.476(9) . ?
N4 C9 1.439(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.433(9) . ?
C6 C7 1.359(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.317(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 C17 1.43(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
S1 Re1 Br1 84.86(5) . . ?
N1 Re1 Br1 83.39(15) . . ?
N1 Re1 S1 79.15(15) . . ?
C1 Re1 Br1 179.7(2) . . ?
C1 Re1 S1 95.2(2) . . ?
C1 Re1 N1 96.9(2) . . ?
C1 Re1 C2 85.9(3) . . ?
C1 Re1 C3 91.0(3) . . ?
C2 Re1 Br1 93.8(2) . . ?
C2 Re1 S1 94.5(2) . . ?
C2 Re1 N1 173.2(2) . . ?
C3 Re1 Br1 89.0(2) . . ?
C3 Re1 S1 173.0(2) . . ?
C3 Re1 N1 96.9(3) . . ?
C3 Re1 C2 89.2(3) . . ?
C4 S1 Re1 98.5(2) . . ?
C9 O4 C6 103.4(6) . . ?
N2 N1 Re1 114.4(4) . . ?
C5 N1 Re1 130.3(4) . . ?
C5 N1 N2 114.5(5) . . ?
N1 N2 H2 119.3 . . ?
C4 N2 N1 121.5(5) . . ?
C4 N2 H2 119.3 . . ?
C4 N3 H3 118.9 . . ?
C4 N3 C10 122.3(6) . . ?
C10 N3 H3 118.9 . . ?
O5 N4 O6 123.6(8) . . ?
O5 N4 C9 117.6(8) . . ?
O6 N4 C9 118.7(7) . . ?
O2 C1 Re1 178.4(6) . . ?
O1 C2 Re1 179.6(7) . . ?
O3 C3 Re1 177.9(7) . . ?
N2 C4 S1 121.7(5) . . ?
N3 C4 S1 123.0(5) . . ?
N3 C4 N2 115.4(6) . . ?
N1 C5 H5 117.9 . . ?
N1 C5 C6 124.3(6) . . ?
C6 C5 H5 117.9 . . ?
O4 C6 C5 114.5(6) . . ?
C7 C6 O4 109.9(6) . . ?
C7 C6 C5 135.1(7) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 C8 107.7(7) . . ?
C8 C7 H7 126.1 . . ?
C7 C8 H8 127.7 . . ?
C9 C8 C7 104.5(6) . . ?
C9 C8 H8 127.7 . . ?
O4 C9 N4 115.2(7) . . ?
C8 C9 O4 114.4(6) . . ?
C8 C9 N4 130.4(7) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C16 120.0 . . ?
C16 C11 H11 120.0 . . ?
C11 C12 C17 116.7(8) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C17 121.3(8) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S1 C4 N2 8.3(6) . . . . ?
Re1 S1 C4 N3 -169.6(6) . . . . ?
Re1 N1 N2 C4 -22.6(7) . . . . ?
Re1 N1 C5 C6 20.2(10) . . . . ?
O4 C6 C7 C8 1.2(9) . . . . ?
O5 N4 C9 O4 -175.4(9) . . . . ?
O5 N4 C9 C8 5.5(15) . . . . ?
O6 N4 C9 O4 6.5(13) . . . . ?
O6 N4 C9 C8 -172.6(10) . . . . ?
N1 N2 C4 S1 8.1(9) . . . . ?
N1 N2 C4 N3 -173.7(6) . . . . ?
N1 C5 C6 O4 -142.4(7) . . . . ?
N1 C5 C6 C7 46.7(13) . . . . ?
N2 N1 C5 C6 -170.5(6) . . . . ?
C5 N1 N2 C4 166.4(6) . . . . ?
C5 C6 C7 C8 172.5(8) . . . . ?
C6 O4 C9 N4 -179.8(7) . . . . ?
C6 O4 C9 C8 -0.6(9) . . . . ?
C6 C7 C8 C9 -1.5(9) . . . . ?
C7 C8 C9 O4 1.3(9) . . . . ?
C7 C8 C9 N4 -179.6(8) . . . . ?
C9 O4 C6 C5 -173.6(6) . . . . ?
C9 O4 C6 C7 -0.4(8) . . . . ?
C10 N3 C4 S1 2.4(10) . . . . ?
C10 N3 C4 N2 -175.7(6) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C11 C12 C17 -164.1(16) . . . . ?
C17 C12 C13 C14 163.4(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
