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

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

data_H2L1_DMSO
_database_code_depnum_ccdc_archive 'CCDC 1828601'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H18 N4 O S3'
_chemical_formula_weight         390.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   21.5521(8)
_cell_length_b                   7.4568(3)
_cell_length_c                   11.8391(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.832(2)
_cell_angle_gamma                90
_cell_volume                     1884.91(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      67.10

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    3.702
_shelx_estimated_absorpt_T_min   0.371
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5494
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5271
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.069
_diffrn_reflns_theta_max         67.680
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5271
_reflns_number_gt                4783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    Shelxs-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+0.5683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5271
_refine_ls_number_parameters     254
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S1 S 0.92050(4) 0.19630(15) 1.29239(9) 0.0797(3) Uani 1 1 d . U . . .
S2A S 0.41354(6) 0.2951(2) 0.93539(14) 0.0544(3) Uani 0.68 1 d D U P . .
N4A N 0.4405(2) 0.0985(6) 0.7694(4) 0.0543(10) Uani 0.68 1 d . U P . .
S2B S 0.44280(14) 0.0455(4) 0.7264(3) 0.0565(6) Uani 0.32 1 d D U P . .
N4B N 0.4224(5) 0.2530(14) 0.8949(9) 0.0546(19) Uani 0.32 1 d D U P . .
N1 N 0.81306(14) 0.3587(4) 1.3085(3) 0.0816(9) Uani 1 1 d . U . . .
H1A H 0.7744 0.3812 1.2839 0.098 Uiso 1 1 calc R U . . .
H1B H 0.8311 0.4110 1.3691 0.098 Uiso 1 1 calc R U . . .
N2 N 0.81335(12) 0.1684(3) 1.1599(2) 0.0586(6) Uani 1 1 d . U . . .
H2 H 0.8324 0.0957 1.1199 0.070 Uiso 1 1 calc R U . . .
N3 N 0.75109(12) 0.2056(3) 1.1272(2) 0.0554(6) Uani 1 1 d . U . . .
C1 C 0.84478(18) 0.2439(4) 1.2534(3) 0.0590(8) Uani 1 1 d . U . . .
C2 C 0.72482(13) 0.1170(4) 1.0419(2) 0.0537(6) Uani 1 1 d . U . . .
H2A H 0.7488 0.0363 1.0064 0.064 Uiso 1 1 calc R U . . .
C3 C 0.65878(13) 0.1369(3) 0.9977(2) 0.0488(6) Uani 1 1 d . U . . .
C4 C 0.61641(16) 0.2268(4) 1.0564(3) 0.0528(7) Uani 1 1 d . U . . .
H4 H 0.6303 0.2794 1.1265 0.063 Uiso 1 1 calc R U . . .
C5 C 0.55433(17) 0.2386(3) 1.0118(3) 0.0539(7) Uani 1 1 d . U . . .
H5 H 0.5266 0.2982 1.0526 0.065 Uiso 1 1 calc R U . . .
C6 C 0.53212(13) 0.1627(3) 0.9066(2) 0.0475(6) Uani 1 1 d . U . . .
C7 C 0.57454(14) 0.0723(4) 0.8477(2) 0.0561(7) Uani 1 1 d . U . . .
H7 H 0.5607 0.0205 0.7773 0.067 Uiso 1 1 calc R U . . .
C8 C 0.63655(14) 0.0592(4) 0.8927(2) 0.0576(7) Uani 1 1 d . U . . .
H8 H 0.6641 -0.0024 0.8527 0.069 Uiso 1 1 calc R U . . .
C9 C 0.46601(13) 0.1721(3) 0.8593(2) 0.0495(6) Uani 1 1 d D U . . .
C10 C 0.35651(18) 0.2307(4) 0.8302(3) 0.0568(7) Uani 1 1 d D U . . .
C11 C 0.2934(2) 0.2787(5) 0.8282(4) 0.0806(10) Uani 1 1 d . U . . .
H11 H 0.2804 0.3510 0.8845 0.097 Uiso 1 1 calc R U . . .
C12 C 0.2510(2) 0.2129(7) 0.7375(6) 0.0965(13) Uani 1 1 d . U . . .
H12 H 0.2088 0.2426 0.7324 0.116 Uiso 1 1 calc R U . . .
C13 C 0.2713(2) 0.1053(6) 0.6565(4) 0.0970(12) Uani 1 1 d . U . . .
H13 H 0.2422 0.0615 0.5977 0.116 Uiso 1 1 calc R U . . .
C14 C 0.3302(2) 0.0621(5) 0.6590(3) 0.0789(9) Uani 1 1 d . U . . .
H14 H 0.3424 -0.0106 0.6021 0.095 Uiso 1 1 calc R U . . .
C15 C 0.37402(14) 0.1230(4) 0.7446(2) 0.0570(6) Uani 1 1 d D U . . .
O1S O 0.85828(11) 0.5888(3) 0.5061(2) 0.0764(6) Uani 1 1 d . U . . .
S1SA S 0.92274(5) 0.66504(14) 0.54227(9) 0.0696(3) Uani 0.85 1 d . U P A 1
S1SB S 0.8856(5) 0.7553(11) 0.4619(12) 0.111(3) Uani 0.15 1 d . U P A 2
C2S C 0.9104(2) 0.8925(7) 0.5790(5) 0.1153(17) Uani 1 1 d . U . . .
H211 H 0.8922 0.8968 0.6486 0.173 Uiso 0.85 1 calc R U P A 1
H212 H 0.8827 0.9487 0.5191 0.173 Uiso 0.85 1 calc R U P A 1
H213 H 0.9498 0.9548 0.5893 0.173 Uiso 0.85 1 calc R U P A 1
H214 H 0.8758 0.9161 0.6200 0.173 Uiso 0.15 1 calc R U P A 2
H215 H 0.9260 1.0036 0.5531 0.173 Uiso 0.15 1 calc R U P A 2
H216 H 0.9431 0.8332 0.6284 0.173 Uiso 0.15 1 calc R U P A 2
C3S C 0.9552(3) 0.7070(7) 0.4179(5) 0.1036(15) Uani 1 1 d . U . . .
H311 H 0.9659 0.5955 0.3851 0.155 Uiso 0.85 1 calc R U P A 1
H312 H 0.9923 0.7788 0.4357 0.155 Uiso 0.85 1 calc R U P A 1
H313 H 0.9254 0.7700 0.3646 0.155 Uiso 0.85 1 calc R U P A 1
H314 H 0.9507 0.6037 0.3691 0.155 Uiso 0.15 1 calc R U P A 2
H315 H 0.9858 0.6826 0.4830 0.155 Uiso 0.15 1 calc R U P A 2
H316 H 0.9688 0.8074 0.3768 0.155 Uiso 0.15 1 calc R U P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0582(5) 0.0903(6) 0.0862(6) -0.0035(5) -0.0066(4) 0.0089(4)
S2A 0.0586(7) 0.0554(8) 0.0499(8) -0.0063(6) 0.0105(5) 0.0071(5)
N4A 0.063(2) 0.049(3) 0.052(3) -0.0055(18) 0.0115(19) 0.0048(17)
S2B 0.0598(14) 0.0603(18) 0.0490(16) -0.0061(12) 0.0065(11) 0.0059(11)
N4B 0.072(4) 0.048(6) 0.046(5) 0.005(3) 0.015(4) 0.007(3)
N1 0.0626(17) 0.099(2) 0.0798(19) -0.0308(17) -0.0038(14) 0.0093(15)
N2 0.0502(13) 0.0629(14) 0.0620(14) -0.0067(12) 0.0048(10) 0.0050(11)
N3 0.0520(14) 0.0535(12) 0.0604(15) -0.0013(12) 0.0064(11) 0.0019(11)
C1 0.0575(19) 0.0574(17) 0.061(2) 0.0010(12) 0.0061(15) -0.0056(11)
C2 0.0559(15) 0.0513(14) 0.0543(15) -0.0004(12) 0.0088(11) 0.0018(12)
C3 0.0556(15) 0.0418(12) 0.0491(14) 0.0018(10) 0.0081(11) -0.0010(10)
C4 0.0594(18) 0.0544(15) 0.0446(16) -0.0050(11) 0.0067(13) 0.0005(12)
C5 0.0578(19) 0.0543(16) 0.0515(17) -0.0079(11) 0.0140(14) 0.0049(11)
C6 0.0557(14) 0.0413(13) 0.0461(13) 0.0028(10) 0.0090(10) 0.0003(10)
C7 0.0620(16) 0.0577(15) 0.0480(14) -0.0099(12) 0.0054(12) 0.0028(12)
C8 0.0575(16) 0.0588(16) 0.0576(15) -0.0113(13) 0.0118(12) 0.0046(12)
C9 0.0597(15) 0.0428(14) 0.0467(14) 0.0036(11) 0.0100(11) 0.0018(11)
C10 0.0716(19) 0.0491(15) 0.0494(17) 0.0076(11) 0.0075(14) -0.0008(12)
C11 0.094(2) 0.069(2) 0.086(3) 0.0145(17) 0.040(2) 0.0224(18)
C12 0.049(2) 0.107(3) 0.133(4) 0.057(3) 0.010(2) 0.0102(19)
C13 0.101(3) 0.098(3) 0.083(3) 0.025(2) -0.020(2) -0.029(2)
C14 0.107(2) 0.070(2) 0.0571(18) -0.0008(15) 0.0023(17) -0.0129(18)
C15 0.0643(16) 0.0502(14) 0.0585(16) 0.0094(12) 0.0158(12) 0.0047(12)
O1S 0.0691(14) 0.0847(15) 0.0739(14) -0.0001(12) 0.0047(11) -0.0213(12)
S1SA 0.0554(5) 0.0737(6) 0.0764(6) 0.0152(5) -0.0028(4) -0.0169(4)
S1SB 0.099(6) 0.107(6) 0.127(7) -0.005(4) 0.018(6) -0.025(4)
C2S 0.122(4) 0.107(3) 0.122(4) -0.041(3) 0.032(3) -0.039(3)
C3S 0.104(4) 0.091(3) 0.126(4) 0.004(3) 0.050(3) -0.010(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
S1 C1 1.673(4) . ?
S2A N4B 0.624(10) . ?
S2A C10 1.695(4) . ?
S2A C9 1.792(3) . ?
N4A S2B 0.652(3) . ?
N4A C9 1.255(5) . ?
N4A C15 1.434(5) . ?
S2B C15 1.632(4) . ?
S2B C9 1.844(4) . ?
N4B C9 1.238(11) . ?
N4B C10 1.528(11) . ?
N1 C1 1.322(5) . ?
N2 C1 1.340(4) . ?
N2 N3 1.373(4) . ?
N3 C2 1.274(4) . ?
C2 C3 1.455(4) . ?
C3 C4 1.392(4) . ?
C3 C8 1.396(4) . ?
C4 C5 1.373(5) . ?
C5 C6 1.393(4) . ?
C6 C7 1.397(4) . ?
C6 C9 1.460(4) . ?
C7 C8 1.373(4) . ?
C10 C15 1.385(4) . ?
C10 C11 1.403(6) . ?
C11 C12 1.401(7) . ?
C12 C13 1.368(8) . ?
C13 C14 1.307(6) . ?
C14 C15 1.365(5) . ?
O1S S1SB 1.499(9) . ?
O1S S1SA 1.508(2) . ?
S1SA C3S 1.742(6) . ?
S1SA C2S 1.780(5) . ?
S1SB C3S 1.692(13) . ?
S1SB C2S 1.748(12) . ?

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
N4B S2A C10 63.9(10) . . ?
N4B S2A C9 22.5(10) . . ?
C10 S2A C9 85.97(16) . . ?
S2B N4A C9 148.8(7) . . ?
S2B N4A C15 95.6(6) . . ?
C9 N4A C15 115.4(4) . . ?
N4A S2B C15 60.9(5) . . ?
N4A S2B C9 20.7(5) . . ?
C15 S2B C9 81.49(19) . . ?
S2A N4B C9 146.3(14) . . ?
S2A N4B C10 94.5(11) . . ?
C9 N4B C10 118.2(8) . . ?
C1 N2 N3 120.8(3) . . ?
C2 N3 N2 115.5(2) . . ?
N1 C1 N2 116.3(3) . . ?
N1 C1 S1 123.5(3) . . ?
N2 C1 S1 120.2(3) . . ?
N3 C2 C3 122.6(3) . . ?
C4 C3 C8 118.4(3) . . ?
C4 C3 C2 123.1(3) . . ?
C8 C3 C2 118.5(2) . . ?
C5 C4 C3 120.7(3) . . ?
C4 C5 C6 121.1(3) . . ?
C5 C6 C7 118.3(3) . . ?
C5 C6 C9 121.5(3) . . ?
C7 C6 C9 120.2(2) . . ?
C8 C7 C6 120.6(3) . . ?
C7 C8 C3 121.0(3) . . ?
N4B C9 N4A 103.6(6) . . ?
N4B C9 C6 129.7(5) . . ?
N4A C9 C6 126.6(3) . . ?
N4B C9 S2A 11.1(5) . . ?
N4A C9 S2A 114.6(3) . . ?
C6 C9 S2A 118.8(2) . . ?
N4B C9 S2B 114.2(5) . . ?
N4A C9 S2B 10.6(2) . . ?
C6 C9 S2B 116.1(2) . . ?
S2A C9 S2B 125.07(19) . . ?
C15 C10 C11 119.7(4) . . ?
C15 C10 N4B 95.9(5) . . ?
C11 C10 N4B 144.4(5) . . ?
C15 C10 S2A 117.3(3) . . ?
C11 C10 S2A 122.9(3) . . ?
N4B C10 S2A 21.5(4) . . ?
C12 C11 C10 117.0(4) . . ?
C13 C12 C11 120.3(4) . . ?
C14 C13 C12 122.1(4) . . ?
C13 C14 C15 120.4(4) . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 N4A 132.8(3) . . ?
C10 C15 N4A 106.7(3) . . ?
C14 C15 S2B 109.4(3) . . ?
C10 C15 S2B 130.1(3) . . ?
N4A C15 S2B 23.43(16) . . ?
O1S S1SA C3S 106.8(2) . . ?
O1S S1SA C2S 105.4(2) . . ?
C3S S1SA C2S 97.2(3) . . ?
O1S S1SB C3S 109.8(6) . . ?
O1S S1SB C2S 107.4(8) . . ?
C3S S1SB C2S 100.4(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2S H216 S1 0.96 2.97 3.811(6) 147.1 3_767
N2 H2 S1SA 0.86 2.98 3.818(3) 163.9 4_566
N2 H2 O1S 0.86 2.05 2.900(3) 167.3 4_566
C2 H2A O1S 0.93 2.54 3.337(4) 144.3 4_566
N1 H1B S1SB 0.86 2.97 3.703(10) 144.1 1_556
N1 H1B O1S 0.86 2.12 2.957(4) 165.7 1_556

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL ev132473_2_0r in P2(1)/c 
CELL 1.54178 21.5521 7.4568 11.8391 90.000 97.832 90.000 
ZERR 4.0000 0.0008 0.0003 0.0005 0.000 0.002 0.000 
LATT 1 
SYMM -X, 0.5+Y, 0.5-Z 
SFAC C H N S O 
UNIT 68 72 16 12 4 
MERG 2 
FMAP 2 
GRID 
PLAN 10 
TEMP 23 
SIZE 0.021 0.198 0.334 
BOND 
EQIV $1 -x+2, -y+1, -z+2 
HTAB C2S S1_$1 
HTAB C3S S1SA 
HTAB C3S O1S 
EQIV $2 x, -y+1/2, z+1/2 
HTAB N2 S1SA_$2 
HTAB N2 O1S_$2 
HTAB C2 O1S_$2 
EQIV $3 x, y, z+1 
HTAB N1 S1SB_$3 
HTAB N1 O1S_$3 
DELU 0.005 0.005 
DELU N4A N4B 
DFIX 1.7 S2A C10 
DFIX 1.7 S2A C9 
DFIX 1.40 N4B C10 
DFIX -1.31 N4B C9 
DFIX -2.6 S2B N4B 
DFIX 2.26 C15 N4B 
L.S. 30 
ACTA 
  
WGHT    0.079700    0.568300 
BASF   0.25905 
FVAR       0.42153 
S1    4    0.920504    0.196303    1.292392    11.00000    0.05819    0.09028 = 
         0.08619   -0.00346   -0.00657    0.00889 
REM disordered tiazole 
S2A   4    0.413539    0.295100    0.935391    10.68000    0.05855    0.05544 = 
         0.04994   -0.00629    0.01045    0.00714 
N4A   3    0.440464    0.098520    0.769449    10.68000    0.06317    0.04938 = 
         0.05150   -0.00551    0.01147    0.00483 
S2B   4    0.442799    0.045519    0.726390    10.32000    0.05985    0.06032 = 
         0.04896   -0.00607    0.00653    0.00591 
N4B   3    0.422404    0.253014    0.894880    10.32000    0.07202    0.04807 = 
         0.04574    0.00461    0.01543    0.00670 
  
REM disordered tiazole - END 
N1    3    0.813063    0.358731    1.308540    11.00000    0.06262    0.09855 = 
         0.07976   -0.03083   -0.00382    0.00930 
AFIX  93 
H1A   2    0.774445    0.381159    1.283910    11.00000   -1.20000 
H1B   2    0.831051    0.410956    1.369059    11.00000   -1.20000 
AFIX   0 
N2    3    0.813346    0.168398    1.159899    11.00000    0.05021    0.06292 = 
         0.06203   -0.00675    0.00480    0.00500 
AFIX  43 
H2    2    0.832403    0.095702    1.119916    11.00000   -1.20000 
AFIX   0 
N3    3    0.751089    0.205615    1.127185    11.00000    0.05202    0.05348 = 
         0.06038   -0.00129    0.00639    0.00192 
C1    1    0.844784    0.243945    1.253360    11.00000    0.05750    0.05735 = 
         0.06148    0.00095    0.00607   -0.00562 
C2    1    0.724816    0.116963    1.041874    11.00000    0.05589    0.05133 = 
         0.05435   -0.00041    0.00883    0.00177 
AFIX  43 
H2A   2    0.748786    0.036267    1.006364    11.00000   -1.20000 
AFIX   0 
C3    1    0.658780    0.136889    0.997733    11.00000    0.05557    0.04182 = 
         0.04914    0.00180    0.00810   -0.00101 
C4    1    0.616406    0.226785    1.056417    11.00000    0.05941    0.05439 = 
         0.04459   -0.00504    0.00673    0.00047 
AFIX  43 
H4    2    0.630306    0.279356    1.126542    11.00000   -1.20000 
AFIX   0 
C5    1    0.554328    0.238593    1.011812    11.00000    0.05783    0.05432 = 
         0.05147   -0.00792    0.01402    0.00486 
AFIX  43 
H5    2    0.526642    0.298237    1.052551    11.00000   -1.20000 
AFIX   0 
C6    1    0.532122    0.162730    0.906556    11.00000    0.05569    0.04132 = 
         0.04605    0.00278    0.00896    0.00027 
C7    1    0.574541    0.072281    0.847652    11.00000    0.06201    0.05765 = 
         0.04805   -0.00992    0.00544    0.00285 
AFIX  43 
H7    2    0.560674    0.020471    0.777277    11.00000   -1.20000 
AFIX   0 
C8    1    0.636548    0.059181    0.892744    11.00000    0.05755    0.05885 = 
         0.05756   -0.01132    0.01177    0.00457 
AFIX  43 
H8    2    0.664126   -0.002365    0.852741    11.00000   -1.20000 
AFIX   0 
C9    1    0.466013    0.172073    0.859285    11.00000    0.05973    0.04279 = 
         0.04668    0.00362    0.01004    0.00179 
C10   1    0.356514    0.230707    0.830226    11.00000    0.07157    0.04906 = 
         0.04944    0.00759    0.00749   -0.00080 
C11   1    0.293448    0.278744    0.828224    11.00000    0.09412    0.06916 = 
         0.08633    0.01448    0.04049    0.02235 
AFIX  43 
H11   2    0.280411    0.351002    0.884542    11.00000   -1.20000 
AFIX   0 
C12   1    0.250980    0.212948    0.737543    11.00000    0.04888    0.10670 = 
         0.13301    0.05746    0.00954    0.01015 
AFIX  43 
H12   2    0.208774    0.242580    0.732438    11.00000   -1.20000 
AFIX   0 
C13   1    0.271302    0.105326    0.656479    11.00000    0.10055    0.09827 = 
         0.08325    0.02512   -0.01973   -0.02947 
AFIX  43 
H13   2    0.242238    0.061500    0.597681    11.00000   -1.20000 
AFIX   0 
C14   1    0.330247    0.062109    0.658998    11.00000    0.10686    0.07013 = 
         0.05714   -0.00076    0.00226   -0.01285 
AFIX  43 
H14   2    0.342435   -0.010629    0.602118    11.00000   -1.20000 
AFIX   0 
C15   1    0.374018    0.123046    0.744568    11.00000    0.06430    0.05016 = 
         0.05848    0.00938    0.01583    0.00473 
REM DMSO disordered 
O1S   5    0.858281    0.588775    0.506139    11.00000    0.06905    0.08472 = 
         0.07395   -0.00007    0.00473   -0.02133 
  
PART 1 
S1SA  4    0.922744    0.665040    0.542272    10.85000    0.05541    0.07373 = 
         0.07641    0.01523   -0.00275   -0.01688 
PART 2 
S1SB  4    0.885633    0.755278    0.461883    10.15000    0.09876    0.10668 = 
         0.12709   -0.00468    0.01756   -0.02531 
PART 0 
C2S   1    0.910428    0.892530    0.579046    11.00000    0.12173    0.10690 = 
         0.12156   -0.04131    0.03166   -0.03870 
PART 1 
AFIX  33 
H211  2    0.892180    0.896780    0.648579    10.85000   -1.50000 
H212  2    0.882683    0.948688    0.519057    10.85000   -1.50000 
H213  2    0.949780    0.954800    0.589333    10.85000   -1.50000 
AFIX  33 
PART 2 
H214  2    0.875798    0.916109    0.619994    10.15000   -1.50000 
H215  2    0.925986    1.003634    0.553056    10.15000   -1.50000 
H216  2    0.943120    0.833231    0.628438    10.15000   -1.50000 
AFIX   0 
PART 0 
C3S   1    0.955242    0.707042    0.417946    11.00000    0.10386    0.09091 = 
         0.12566    0.00375    0.05024   -0.00962 
PART 1 
AFIX  33 
H311  2    0.965949    0.595463    0.385057    10.85000   -1.50000 
H312  2    0.992266    0.778822    0.435675    10.85000   -1.50000 
H313  2    0.925417    0.769983    0.364608    10.85000   -1.50000 
AFIX  33 
PART 2 
H314  2    0.950683    0.603737    0.369129    10.15000   -1.50000 
H315  2    0.985780    0.682582    0.483008    10.15000   -1.50000 
H316  2    0.968755    0.807442    0.376773    10.15000   -1.50000 
PART 0 
  
AFIX   0 
HKLF 5 
  
REM  ev132473_2_0r in P2(1)/c 
REM R1 =  0.0525 for    4783 Fo > 4sig(Fo)  and  0.0564 for all    5271 data 
REM    254 parameters refined using     83 restraints 
  
END 
  
WGHT      0.0794      0.5658 
  
REM Highest difference peak  0.344,  deepest hole -0.278,  1-sigma level  0.048 
Q1    1   0.9006  0.2894  1.2509  11.00000  0.05    0.34 
Q2    1   0.2636  0.2901  0.7868  11.00000  0.05    0.28 
Q3    1   0.4316  0.2058  0.9635  11.00000  0.05    0.27 
Q4    1   0.9395  0.3202  1.3369  11.00000  0.05    0.25 
Q5    1   0.9336  0.6474  0.4775  11.00000  0.05    0.24 
Q6    1   0.8922  0.1924  1.3566  11.00000  0.05    0.23 
Q7    1   0.3708  0.2728  0.8831  11.00000  0.05    0.23 
Q8    1   0.9032  0.5939  0.5219  11.00000  0.05    0.22 
Q9    1   0.8698  0.1658  1.2770  11.00000  0.05    0.21 
Q10   1   0.3239  0.3107  0.8732  11.00000  0.05    0.21 
;
_shelx_res_checksum              23565
####################################################################### 
# 
# 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_H2L2
_database_code_depnum_ccdc_archive 'CCDC 1828602'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 N4 S2'
_chemical_formula_weight         326.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   13.2120(12)
_cell_length_b                   8.2301(8)
_cell_length_c                   28.449(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.856(6)
_cell_angle_gamma                90
_cell_volume                     3077.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3634
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      67.50

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    3.140
_shelx_estimated_absorpt_T_min   0.627
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6379
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.123
_diffrn_reflns_theta_max         67.563
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 0.824
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_Laue_measured_fraction_full 0.824
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 0.824
_reflns_number_total             2298
_reflns_number_gt                1884
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1326P)²+24.2757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2298
_refine_ls_number_parameters     218
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0966
_refine_ls_wR_factor_ref         0.2531
_refine_ls_wR_factor_gt          0.2433
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S2A S 0.55092(15) 0.6266(3) -0.07972(6) 0.0421(6) Uani 0.9 1 d D . P A 1
N4A N 0.6865(6) 0.4731(9) -0.0237(3) 0.0396(18) Uani 0.9 1 d D . P A 1
N4B N 0.578(4) 0.571(7) -0.0701(10) 0.070(14) Uani 0.1 1 d D U P A 2
S2B S 0.727(2) 0.452(5) -0.0137(11) 0.076(8) Uani 0.1 1 d D U P A 2
S1 S 0.63600(11) 1.2067(2) 0.29727(5) 0.0396(5) Uani 1 1 d . . . . .
N1 N 0.7610(4) 1.0297(7) 0.24852(17) 0.0383(12) Uani 1 1 d . . . . .
H1 H 0.7696 0.9672 0.2241 0.046 Uiso 1 1 calc R U . . .
N2 N 0.6007(4) 1.0738(7) 0.21255(17) 0.0380(12) Uani 1 1 d . . . . .
H2 H 0.5398 1.1175 0.2119 0.046 Uiso 1 1 calc R U . . .
N3 N 0.6263(4) 0.9816(7) 0.17509(16) 0.0359(12) Uani 1 1 d . . . . .
C1 C 0.6702(5) 1.0965(8) 0.2504(2) 0.0358(14) Uani 1 1 d . . . . .
C2 C 0.5600(5) 0.9760(8) 0.1391(2) 0.0402(15) Uani 1 1 d . . . . .
H2A H 0.4987 1.0364 0.1390 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5780(5) 0.8761(8) 0.0975(2) 0.0375(14) Uani 1 1 d . . . . .
C4 C 0.6635(5) 0.7783(8) 0.0962(2) 0.0395(15) Uani 1 1 d . . . . .
H4 H 0.7127 0.7729 0.1230 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6772(5) 0.6889(8) 0.0564(2) 0.0406(15) Uani 1 1 d . . . . .
H5 H 0.7362 0.6235 0.0556 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6050(5) 0.6938(8) 0.0173(2) 0.0408(15) Uani 1 1 d . . . . .
C7 C 0.5204(5) 0.7920(9) 0.0184(2) 0.0444(16) Uani 1 1 d . . . . .
H7 H 0.4713 0.7973 -0.0084 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5065(5) 0.8826(9) 0.0580(2) 0.0424(15) Uani 1 1 d . . . . .
H8 H 0.4480 0.9494 0.0584 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6200(5) 0.5890(9) -0.0238(2) 0.0457(16) Uani 1 1 d D U . . .
C10 C 0.6847(5) 0.3985(9) -0.0673(2) 0.0434(16) Uani 1 1 d D U . . .
C11 C 0.7398(6) 0.2611(9) -0.0770(3) 0.0522(18) Uani 1 1 d . . . . .
H11 H 0.7862 0.2137 -0.0532 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7265(7) 0.1952(10) -0.1211(3) 0.060(2) Uani 1 1 d . . . . .
H12 H 0.7653 0.1026 -0.1280 0.072 Uiso 1 1 calc R U . . .
C13 C 0.6585(6) 0.2592(9) -0.1558(2) 0.0501(18) Uani 1 1 d . . . . .
H13 H 0.6511 0.2102 -0.1862 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6005(6) 0.3942(10) -0.1473(2) 0.0519(18) Uani 1 1 d . . . . .
H14 H 0.5535 0.4390 -0.1713 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6135(5) 0.4623(9) -0.1019(2) 0.0434(16) Uani 1 1 d D U . . .
C16 C 0.8463(5) 1.0522(9) 0.2835(2) 0.0425(15) Uani 1 1 d . . . . .
H16A H 0.8221 1.0613 0.3148 0.064 Uiso 1 1 calc R U . . .
H16B H 0.8827 1.1516 0.2765 0.064 Uiso 1 1 calc R U . . .
H16C H 0.8923 0.9589 0.2830 0.064 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S2A 0.0446(11) 0.0397(14) 0.0408(9) 0.0017(7) -0.0014(7) 0.0051(9)
N4A 0.048(5) 0.030(4) 0.039(4) 0.002(3) -0.002(3) -0.002(4)
N4B 0.05(3) 0.04(3) 0.11(3) 0.04(2) 0.00(2) 0.00(2)
S2B 0.052(15) 0.101(19) 0.074(16) -0.010(13) -0.004(12) 0.002(14)
S1 0.0345(8) 0.0395(11) 0.0452(8) -0.0060(6) 0.0060(6) -0.0064(6)
N1 0.031(3) 0.040(4) 0.045(3) -0.006(2) 0.0035(19) 0.003(2)
N2 0.026(2) 0.041(4) 0.047(3) -0.005(2) 0.0031(19) 0.006(2)
N3 0.038(3) 0.029(3) 0.042(3) -0.0025(19) 0.007(2) -0.005(2)
C1 0.035(3) 0.024(4) 0.049(3) 0.004(2) 0.005(2) -0.011(2)
C2 0.041(3) 0.036(5) 0.044(3) 0.002(2) 0.006(3) 0.007(3)
C3 0.047(4) 0.027(4) 0.039(3) 0.000(2) 0.006(2) -0.004(3)
C4 0.040(3) 0.035(4) 0.043(3) 0.003(2) 0.000(2) 0.000(3)
C5 0.044(3) 0.037(4) 0.042(3) 0.003(2) 0.007(2) -0.002(3)
C6 0.045(4) 0.031(4) 0.046(3) 0.005(2) 0.007(3) 0.002(3)
C7 0.040(4) 0.046(5) 0.045(3) 0.004(3) -0.004(3) -0.003(3)
C8 0.038(3) 0.038(5) 0.052(3) 0.003(3) 0.005(3) 0.004(3)
C9 0.046(4) 0.040(5) 0.051(4) 0.005(3) 0.004(3) 0.002(3)
C10 0.046(4) 0.034(5) 0.050(3) 0.006(3) 0.003(3) -0.005(3)
C11 0.058(4) 0.034(5) 0.064(4) 0.006(3) 0.004(3) 0.005(3)
C12 0.076(5) 0.048(6) 0.059(4) 0.003(3) 0.018(4) 0.008(4)
C13 0.066(5) 0.040(5) 0.046(3) -0.002(3) 0.015(3) -0.010(3)
C14 0.058(4) 0.046(5) 0.051(4) 0.010(3) 0.000(3) -0.013(3)
C15 0.039(3) 0.039(5) 0.052(3) 0.010(3) 0.003(3) -0.008(3)
C16 0.030(3) 0.041(5) 0.056(4) -0.004(3) 0.003(2) 0.000(3)

_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
S2A C15 1.737(8) . ?
S2A C9 1.779(6) . ?
N4A C9 1.297(9) . ?
N4A C10 1.383(11) . ?
N4B C9 1.386(17) . ?
N4B C15 1.391(19) . ?
S2B C10 1.63(3) . ?
S2B C9 1.81(3) . ?
S1 C1 1.711(7) . ?
N1 C1 1.325(8) . ?
N1 C16 1.437(7) . ?
N2 C1 1.355(7) . ?
N2 N3 1.378(7) . ?
N3 C2 1.279(7) . ?
C2 C3 1.480(9) . ?
C3 C4 1.390(9) . ?
C3 C8 1.392(8) . ?
C4 C5 1.379(9) . ?
C5 C6 1.390(9) . ?
C6 C7 1.382(10) . ?
C6 C9 1.481(9) . ?
C7 C8 1.379(10) . ?
C10 C11 1.388(11) . ?
C10 C15 1.392(9) . ?
C11 C12 1.360(11) . ?
C12 C13 1.371(11) . ?
C13 C14 1.385(11) . ?
C14 C15 1.402(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 S2A C9 88.2(3) . . ?
C9 N4A C10 112.0(6) . . ?
C9 N4B C15 123.7(18) . . ?
C10 S2B C9 80.1(10) . . ?
C1 N1 C16 124.6(5) . . ?
C1 N2 N3 119.4(5) . . ?
C2 N3 N2 116.0(5) . . ?
N1 C1 N2 116.9(5) . . ?
N1 C1 S1 124.3(4) . . ?
N2 C1 S1 118.8(5) . . ?
N3 C2 C3 120.5(6) . . ?
C4 C3 C8 119.3(6) . . ?
C4 C3 C2 122.6(5) . . ?
C8 C3 C2 118.1(6) . . ?
C5 C4 C3 120.3(5) . . ?
C4 C5 C6 120.4(6) . . ?
C7 C6 C5 119.2(6) . . ?
C7 C6 C9 122.2(6) . . ?
C5 C6 C9 118.5(6) . . ?
C8 C7 C6 120.7(6) . . ?
C7 C8 C3 120.1(6) . . ?
N4A C9 C6 124.9(6) . . ?
N4B C9 C6 137.5(11) . . ?
N4A C9 S2A 114.6(5) . . ?
C6 C9 S2A 120.4(5) . . ?
N4B C9 S2B 108.6(14) . . ?
C6 C9 S2B 113.8(11) . . ?
N4A C10 C11 125.4(6) . . ?
N4A C10 C15 114.6(7) . . ?
C11 C10 C15 119.8(7) . . ?
C11 C10 S2B 105.4(13) . . ?
C15 C10 S2B 134.8(13) . . ?
C12 C11 C10 119.2(7) . . ?
C11 C12 C13 121.6(8) . . ?
C12 C13 C14 121.0(7) . . ?
C13 C14 C15 117.6(7) . . ?
N4B C15 C10 92.0(11) . . ?
N4B C15 C14 146.9(11) . . ?
C10 C15 C14 120.7(7) . . ?
C10 C15 S2A 110.5(5) . . ?
C14 C15 S2A 128.8(6) . . ?

_refine_diff_density_max         1.004
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.127

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL ev140617_1_0m in C2/c 
CELL 1.54178  13.21200   8.23010  28.44860  90.0000  95.8556  90.0000 
ZERR    8.00   0.00120   0.00080   0.00220   0.0000   0.0062   0.0000 
LATT 7 
SYMM -X, Y, 0.5-Z 
SFAC C  H  N  S 
UNIT 128 112 32 16 
L.S. 30 
BOND 
HTAB 
FMAP 2 
ACTA 
PLAN 20 
  
OMIT    5   3   7 
OMIT     8   4   1 
OMIT   -13   1   6 
OMIT   -11   5   2 
OMIT    -5   1  12 
OMIT     2   6   2 
OMIT  -14   2   6 
OMIT     0   6   4 
OMIT    -8   4   2 
OMIT   -12   6   8 
OMIT    -1   1  18 
OMIT    -9   5   6 
OMIT   -10   6  10 
OMIT   -13   5   7 
OMIT    13   1   1 
OMIT 10   6   0 
OMIT 10   4   7 
  
SIZE 0.032 0.093 0.164 
TEMP -173 
DFIX -2.65 S2A N4A 
DFIX -2.65 S2B N4B 
DFIX -1.35 C10 N4A 
DFIX -1.35 C9 N4A 
DFIX 1.355 C15 N4B 
DFIX 1.355 C9 N4B 
  
SAME S2A N4A 
SAME S2B N4B 
  
SIMU C15 N4B C9 
SIMU C10 S2B C9 
  
WGHT    0.132600   24.275700 
FVAR       0.05932 
PART 1 
S2A   4    0.550920    0.626650   -0.079722    10.90000    0.04457    0.03968 = 
         0.04079    0.00174   -0.00138    0.00505 
N4A   3    0.686520    0.473093   -0.023664    10.90000    0.04800    0.03013 = 
         0.03920    0.00237   -0.00229   -0.00158 
PART 2 
N4B   3    0.577604    0.571226   -0.070102    10.10000    0.05276    0.04389 = 
         0.10999    0.04081   -0.00255   -0.00479 
S2B   4    0.727452    0.451587   -0.013657    10.10000    0.05174    0.10099 = 
         0.07374   -0.01008   -0.00439    0.00163 
PART 0 
  
S1    4    0.635998    1.206713    0.297268    11.00000    0.03449    0.03952 = 
         0.04516   -0.00603    0.00601   -0.00644 
N1    3    0.760957    1.029707    0.248515    11.00000    0.03050    0.03960 = 
         0.04464   -0.00637    0.00349    0.00272 
AFIX  43 
H1    2    0.769578    0.967227    0.224139    11.00000   -1.20000 
AFIX   0 
N2    3    0.600723    1.073771    0.212549    11.00000    0.02588    0.04127 = 
         0.04670   -0.00546    0.00305    0.00565 
AFIX  43 
H2    2    0.539816    1.117508    0.211887    11.00000   -1.20000 
AFIX   0 
N3    3    0.626272    0.981568    0.175085    11.00000    0.03762    0.02885 = 
         0.04174   -0.00248    0.00722   -0.00510 
C1    1    0.670199    1.096507    0.250417    11.00000    0.03498    0.02357 = 
         0.04899    0.00420    0.00539   -0.01065 
C2    1    0.559979    0.975997    0.139053    11.00000    0.04077    0.03586 = 
         0.04448    0.00168    0.00646    0.00730 
AFIX  43 
H2A   2    0.498703    1.036428    0.138996    11.00000   -1.20000 
AFIX   0 
C3    1    0.578040    0.876094    0.097453    11.00000    0.04719    0.02693 = 
         0.03868    0.00039    0.00642   -0.00373 
C4    1    0.663502    0.778257    0.096242    11.00000    0.03951    0.03529 = 
         0.04286    0.00308    0.00003    0.00034 
AFIX  43 
H4    2    0.712702    0.772943    0.122988    11.00000   -1.20000 
AFIX   0 
C5    1    0.677160    0.688862    0.056366    11.00000    0.04354    0.03672 = 
         0.04216    0.00333    0.00681   -0.00244 
AFIX  43 
H5    2    0.736250    0.623520    0.055622    11.00000   -1.20000 
AFIX   0 
C6    1    0.604962    0.693811    0.017251    11.00000    0.04494    0.03141 = 
         0.04646    0.00475    0.00675    0.00250 
C7    1    0.520403    0.792049    0.018395    11.00000    0.04045    0.04618 = 
         0.04483    0.00375   -0.00403   -0.00265 
AFIX  43 
H7    2    0.471342    0.797286   -0.008406    11.00000   -1.20000 
AFIX   0 
C8    1    0.506479    0.882572    0.058034    11.00000    0.03771    0.03809 = 
         0.05154    0.00327    0.00527    0.00374 
AFIX  43 
H8    2    0.447963    0.949441    0.058433    11.00000   -1.20000 
AFIX   0 
C9    1    0.620033    0.589017   -0.023798    11.00000    0.04625    0.03958 = 
         0.05096    0.00510    0.00362    0.00197 
C10   1    0.684664    0.398534   -0.067312    11.00000    0.04635    0.03393 = 
         0.04954    0.00640    0.00324   -0.00510 
C11   1    0.739781    0.261150   -0.077046    11.00000    0.05839    0.03428 = 
         0.06360    0.00642    0.00402    0.00500 
AFIX  43 
H11   2    0.786216    0.213735   -0.053241    11.00000   -1.20000 
AFIX   0 
C12   1    0.726482    0.195233   -0.121099    11.00000    0.07557    0.04765 = 
         0.05882    0.00269    0.01792    0.00818 
AFIX  43 
H12   2    0.765273    0.102593   -0.127962    11.00000   -1.20000 
AFIX   0 
C13   1    0.658493    0.259192   -0.155827    11.00000    0.06551    0.04033 = 
         0.04630   -0.00232    0.01509   -0.01006 
AFIX  43 
H13   2    0.651053    0.210216   -0.186223    11.00000   -1.20000 
AFIX   0 
C14   1    0.600462    0.394185   -0.147270    11.00000    0.05753    0.04602 = 
         0.05095    0.01025    0.00023   -0.01306 
AFIX  43 
H14   2    0.553470    0.439013   -0.171305    11.00000   -1.20000 
AFIX   0 
C15   1    0.613544    0.462308   -0.101873    11.00000    0.03946    0.03896 = 
         0.05156    0.00978    0.00339   -0.00802 
C16   1    0.846304    1.052160    0.283480    11.00000    0.02959    0.04136 = 
         0.05629   -0.00418    0.00257   -0.00004 
AFIX 137 
H16A  2    0.822090    1.061288    0.314806    11.00000   -1.50000 
H16B  2    0.882708    1.151605    0.276478    11.00000   -1.50000 
H16C  2    0.892301    0.958896    0.282992    11.00000   -1.50000 
  
AFIX   0 
HKLF 4 
  
REM  ev140617_1_0m in C2/c 
REM R1 =  0.0966 for    1884 Fo > 4sig(Fo)  and  0.1091 for all    2298 data 
REM    218 parameters refined using     30 restraints 
  
END 
  
WGHT      0.1264     16.7279 
  
REM Instructions for potential hydrogen bonds 
EQIV $1 -x+3/2, y-1/2, -z+1/2 
HTAB N1 S1_$1 
EQIV $2 -x+1, y, -z+1/2 
HTAB N2 S1_$2 
HTAB C2 S1_$2 
EQIV $3 -x+3/2, -y+1/2, -z 
HTAB C11 N4A_$3 
HTAB C11 S2B_$3 
  
REM Highest difference peak  1.004,  deepest hole -0.365,  1-sigma level  0.127 
Q1    1   0.5622  0.6338 -0.0472  11.00000  0.05    1.00 
Q2    1   0.6333  1.2063  0.2630  11.00000  0.05    0.85 
Q3    1   0.6523  1.2061  0.3299  11.00000  0.05    0.73 
Q4    1   0.5303  0.6185 -0.1127  11.00000  0.05    0.68 
Q5    1   0.6774  1.1101  0.2855  11.00000  0.05    0.47 
Q6    1   0.6136  1.0563  0.2410  11.00000  0.05    0.47 
Q7    1   0.5647  0.6353 -0.0122  11.00000  0.05    0.43 
Q8    1   0.6099  0.9771  0.1426  11.00000  0.05    0.42 
Q9    1   0.6361  0.6964  0.0396  11.00000  0.05    0.41 
Q10   1   0.5541  0.4938 -0.1408  11.00000  0.05    0.41 
Q11   1   0.5507  0.9441  0.1005  11.00000  0.05    0.40 
Q12   1   0.6770  1.2797  0.2959  11.00000  0.05    0.40 
Q13   1   0.5934  0.3339 -0.1722  11.00000  0.05    0.40 
Q14   1   0.6058  0.7248  0.0496  11.00000  0.05    0.39 
Q15   1   0.7781  1.0383  0.2789  11.00000  0.05    0.38 
Q16   1   0.5803  1.0397  0.1793  11.00000  0.05    0.38 
Q17   1   0.6579  1.0893  0.2177  11.00000  0.05    0.38 
Q18   1   0.6394  1.1129  0.2263  11.00000  0.05    0.38 
Q19   1   0.6594  0.4350 -0.0993  11.00000  0.05    0.36 
Q20   1   0.5558  0.9004  0.0793  11.00000  0.05    0.36 
;
_shelx_res_checksum              51167

# start Validation Reply Form
_vrf_PLAT340_ev140617_1_0m       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01086 Ang.  
RESPONSE: The crystal suffer radiation damage therefore the last set 
includes very bad data. Consequently, it was omitted in the data 
reduction. Nevertheless, the structure results coherent with the chemical 
and spectroscopic data.
;
_vrf_PLAT911_ev140617_1_0m       
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.599        397 Report
RESPONSE: The crystal suffer radiation damage therefore the last set 
includes very bad data. Consequently, it was omitted in the data 
reduction. Nevertheless, the structure results coherent with the chemical 
and spectroscopic data.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_H2L4
_database_code_depnum_ccdc_archive 'CCDC 1828603'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;  
 ?  
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 N4 S2'
_chemical_formula_weight         326.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.4909(2)
_cell_length_b                   10.4575(2)
_cell_length_c                   17.7945(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.2890(10)
_cell_angle_gamma                90
_cell_volume                     1554.63(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      4.93
_cell_measurement_theta_max      67.31

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.108
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7805
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;  
 ?  
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35134
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.926
_diffrn_reflns_theta_max         67.894
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             2730
_reflns_number_gt                2496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;  
 ?  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.6948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2730
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S1 S 0.25031(6) 1.02190(5) 1.01528(4) 0.05937(19) Uani 1 1 d . . . . .
S2 S -0.05298(8) 0.01212(5) 0.79318(3) 0.06226(19) Uani 1 1 d . . . . .
N1 N 0.04800(18) 0.13870(14) 0.68597(9) 0.0444(4) Uani 1 1 d . . . . .
N2 N 0.10341(17) 0.70446(14) 0.91003(8) 0.0429(4) Uani 1 1 d . . . . .
N3 N 0.10647(18) 0.81893(14) 0.94903(9) 0.0447(4) Uani 1 1 d . . . . .
H3 H 0.0227 0.8453 0.9653 0.054 Uiso 1 1 calc R U . . .
C1 C -0.0196(3) -0.2041(2) 0.70264(14) 0.0633(6) Uani 1 1 d . . . . .
H1 H -0.0540 -0.2594 0.7373 0.076 Uiso 1 1 calc R U . . .
C2 C 0.0226(3) -0.2492(2) 0.63667(14) 0.0665(6) Uani 1 1 d . . . . .
H2 H 0.0180 -0.3365 0.6268 0.080 Uiso 1 1 calc R U . . .
C3 C 0.0717(3) -0.1674(2) 0.58485(14) 0.0645(6) Uani 1 1 d . . . . .
H3A H 0.0983 -0.2008 0.5403 0.077 Uiso 1 1 calc R U . . .
C4 C 0.0824(3) -0.0368(2) 0.59731(12) 0.0548(5) Uani 1 1 d . . . . .
H4 H 0.1158 0.0177 0.5619 0.066 Uiso 1 1 calc R U . . .
C5 C 0.0414(2) 0.01063(17) 0.66459(11) 0.0442(4) Uani 1 1 d . . . . .
C6 C -0.0092(2) -0.07266(18) 0.71614(11) 0.0491(5) Uani 1 1 d . . . . .
C7 C 0.0023(2) 0.15261(17) 0.75147(11) 0.0434(4) Uani 1 1 d . . . . .
C8 C -0.0056(2) 0.27616(17) 0.79052(10) 0.0437(4) Uani 1 1 d . . . . .
C9 C 0.0688(2) 0.38355(18) 0.76665(11) 0.0474(4) Uani 1 1 d . . . . .
H9 H 0.1225 0.3774 0.7256 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0633(2) 0.49904(18) 0.80354(11) 0.0464(4) Uani 1 1 d . . . . .
H10 H 0.1155 0.5696 0.7878 0.056 Uiso 1 1 calc R U . . .
C11 C -0.0195(2) 0.51143(17) 0.86408(11) 0.0427(4) Uani 1 1 d . . . . .
C12 C -0.0965(3) 0.4041(2) 0.88670(12) 0.0539(5) Uani 1 1 d . . . . .
H12 H -0.1554 0.4112 0.9258 0.065 Uiso 1 1 calc R U . . .
C13 C -0.0862(3) 0.28714(19) 0.85144(12) 0.0526(5) Uani 1 1 d . . . . .
H13 H -0.1336 0.2154 0.8688 0.063 Uiso 1 1 calc R U . . .
C14 C -0.0234(2) 0.63522(17) 0.90461(11) 0.0451(4) Uani 1 1 d . . . . .
C15 C 0.2424(2) 0.88893(16) 0.96130(10) 0.0403(4) Uani 1 1 d . . . . .
C16 C -0.1695(3) 0.6705(2) 0.93624(16) 0.0702(7) Uani 1 1 d . . . . .
H16A H -0.1391 0.6926 0.9892 0.105 Uiso 1 1 calc R U . . .
H16B H -0.2418 0.5992 0.9313 0.105 Uiso 1 1 calc R U . . .
H16C H -0.2212 0.7423 0.9086 0.105 Uiso 1 1 calc R U . . .
N4 N 0.36376(18) 0.84858(14) 0.93063(9) 0.0470(4) Uani 1 1 d . . . . .
H4A H 0.3549 0.7797 0.9038 0.056 Uiso 1 1 calc R U . . .
H4B H 0.4518 0.8912 0.9375 0.056 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0461(3) 0.0463(3) 0.0887(4) -0.0310(3) 0.0201(3) -0.0060(2)
S2 0.0988(5) 0.0388(3) 0.0550(3) 0.0000(2) 0.0295(3) -0.0015(2)
N1 0.0515(9) 0.0355(8) 0.0466(8) -0.0045(6) 0.0096(7) -0.0007(6)
N2 0.0476(9) 0.0332(8) 0.0486(8) -0.0085(6) 0.0107(7) -0.0020(6)
N3 0.0424(8) 0.0362(8) 0.0572(9) -0.0130(7) 0.0138(7) -0.0025(6)
C1 0.0853(16) 0.0356(10) 0.0705(14) -0.0001(10) 0.0180(12) 0.0017(10)
C2 0.0788(15) 0.0384(11) 0.0820(16) -0.0178(11) 0.0140(13) 0.0002(10)
C3 0.0738(15) 0.0559(13) 0.0660(13) -0.0251(11) 0.0180(11) -0.0033(11)
C4 0.0634(13) 0.0526(12) 0.0502(11) -0.0097(9) 0.0151(9) -0.0042(10)
C5 0.0452(10) 0.0380(9) 0.0482(10) -0.0042(8) 0.0050(8) 0.0018(7)
C6 0.0582(11) 0.0383(10) 0.0507(10) -0.0027(8) 0.0092(9) 0.0040(8)
C7 0.0461(10) 0.0363(9) 0.0470(10) -0.0014(8) 0.0062(8) 0.0012(7)
C8 0.0474(10) 0.0355(9) 0.0474(10) -0.0061(8) 0.0062(8) 0.0005(7)
C9 0.0543(11) 0.0414(10) 0.0486(10) -0.0057(8) 0.0146(9) -0.0018(8)
C10 0.0509(11) 0.0365(9) 0.0525(11) -0.0032(8) 0.0106(9) -0.0033(8)
C11 0.0405(9) 0.0365(9) 0.0502(10) -0.0093(8) 0.0058(8) -0.0012(7)
C12 0.0602(12) 0.0456(11) 0.0610(12) -0.0123(9) 0.0249(10) -0.0058(9)
C13 0.0624(12) 0.0388(10) 0.0605(12) -0.0077(9) 0.0217(10) -0.0092(9)
C14 0.0429(10) 0.0397(10) 0.0525(10) -0.0095(8) 0.0076(8) -0.0006(8)
C15 0.0428(9) 0.0329(9) 0.0456(9) -0.0026(7) 0.0089(8) -0.0010(7)
C16 0.0452(11) 0.0607(14) 0.1068(19) -0.0386(13) 0.0191(12) -0.0078(10)
N4 0.0452(8) 0.0379(8) 0.0609(10) -0.0117(7) 0.0174(7) -0.0041(6)

_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
S1 C15 1.6845(18) . ?
S2 C6 1.728(2) . ?
S2 C7 1.7475(19) . ?
N1 C7 1.301(2) . ?
N1 C5 1.391(2) . ?
N2 C14 1.287(2) . ?
N2 N3 1.382(2) . ?
N3 C15 1.351(2) . ?
C1 C2 1.371(3) . ?
C1 C6 1.395(3) . ?
C2 C3 1.375(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.396(3) . ?
C5 C6 1.388(3) . ?
C7 C8 1.474(2) . ?
C8 C13 1.386(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.394(3) . ?
C11 C14 1.485(2) . ?
C12 C13 1.385(3) . ?
C14 C16 1.497(3) . ?
C15 N4 1.319(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S2 C7 88.99(9) . . ?
C7 N1 C5 110.43(16) . . ?
C14 N2 N3 117.75(15) . . ?
C15 N3 N2 119.32(14) . . ?
C2 C1 C6 117.9(2) . . ?
C1 C2 C3 121.1(2) . . ?
C2 C3 C4 121.7(2) . . ?
C3 C4 C5 117.9(2) . . ?
C6 C5 N1 115.19(17) . . ?
C6 C5 C4 119.86(18) . . ?
N1 C5 C4 124.94(18) . . ?
C5 C6 C1 121.46(19) . . ?
C5 C6 S2 109.77(14) . . ?
C1 C6 S2 128.77(17) . . ?
N1 C7 C8 124.49(17) . . ?
N1 C7 S2 115.61(13) . . ?
C8 C7 S2 119.90(14) . . ?
C13 C8 C9 119.09(17) . . ?
C13 C8 C7 120.76(17) . . ?
C9 C8 C7 120.15(17) . . ?
C10 C9 C8 120.38(17) . . ?
C9 C10 C11 120.92(18) . . ?
C10 C11 C12 118.42(17) . . ?
C10 C11 C14 120.97(17) . . ?
C12 C11 C14 120.60(17) . . ?
C13 C12 C11 120.62(18) . . ?
C12 C13 C8 120.50(18) . . ?
N2 C14 C11 115.84(16) . . ?
N2 C14 C16 124.86(17) . . ?
C11 C14 C16 119.30(16) . . ?
N4 C15 N3 117.89(16) . . ?
N4 C15 S1 123.05(14) . . ?
N3 C15 S1 119.05(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 S1 0.86 2.78 3.6109(15) 164.1 3_577
C16 H16C S1 0.96 2.85 3.431(2) 120.2 3_577
N4 H4A N1 0.86 2.42 3.200(2) 150.3 2_556
N4 H4B S1 0.86 2.68 3.5174(16) 165.6 3_677

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-3

_shelx_res_file                  
;  
TITL test in P2(1)/n  
CELL 1.54178 8.4909 10.4575 17.7945 90 100.289 90  
ZERR 4 0.0002 0.0002 0.0004 0 0.001 0  
LATT 1  
SYMM 0.5-X,0.5+Y,0.5-Z  
SFAC C  H  N  S  
UNIT 64 56 16 8  
L.S. 10  
ACTA  
BOND  
HTAB  
FMAP 2  
EQIV $1 -x, -y+2, -z+2  
HTAB N3 S1_$1  
HTAB C16 S1_$1  
EQIV $2 -x+1/2, y+1/2, -z+3/2  
HTAB N4 N1_$2  
EQIV $3 -x+1, -y+2, -z+2  
HTAB N4 S1_$3  
PLAN 20  
SIZE 0.06 0.07 0.1  
WGHT    0.048100    0.694800  
FVAR       0.36674  
MOLE 1  
S1    4    0.250311    1.021900    1.015283    11.00000    0.04606    0.04627 =  
         0.08874   -0.03096    0.02005   -0.00597  
S2    4   -0.052978    0.012119    0.793183    11.00000    0.09880    0.03878 =  
         0.05500   -0.00003    0.02946   -0.00155  
N1    3    0.047996    0.138701    0.685974    11.00000    0.05154    0.03552 =  
         0.04659   -0.00450    0.00963   -0.00072  
N2    3    0.103409    0.704457    0.910028    11.00000    0.04762    0.03323 =  
         0.04856   -0.00847    0.01074   -0.00204  
N3    3    0.106475    0.818925    0.949029    11.00000    0.04240    0.03623 =  
         0.05724   -0.01297    0.01378   -0.00247  
AFIX  43  
H3    2    0.022735    0.845340    0.965325    11.00000   -1.20000  
AFIX   0  
C1    1   -0.019578   -0.204105    0.702643    11.00000    0.08528    0.03559 =  
         0.07049   -0.00005    0.01801    0.00174  
AFIX  43  
H1    2   -0.054016   -0.259389    0.737318    11.00000   -1.20000  
AFIX   0  
C2    1    0.022612   -0.249177    0.636668    11.00000    0.07884    0.03844 =  
         0.08202   -0.01777    0.01401    0.00022  
AFIX  43  
H2    2    0.017991   -0.336548    0.626773    11.00000   -1.20000  
AFIX   0  
C3    1    0.071659   -0.167429    0.584855    11.00000    0.07376    0.05591 =  
         0.06600   -0.02507    0.01802   -0.00334  
AFIX  43  
H3A   2    0.098318   -0.200758    0.540317    11.00000   -1.20000  
AFIX   0  
C4    1    0.082353   -0.036786    0.597311    11.00000    0.06339    0.05261 =  
         0.05021   -0.00970    0.01513   -0.00419  
AFIX  43  
H4    2    0.115772    0.017698    0.561948    11.00000   -1.20000  
AFIX   0  
C5    1    0.041425    0.010632    0.664591    11.00000    0.04519    0.03798 =  
         0.04816   -0.00425    0.00497    0.00185  
C6    1   -0.009230   -0.072663    0.716144    11.00000    0.05822    0.03829 =  
         0.05069   -0.00269    0.00923    0.00397  
C7    1    0.002260    0.152612    0.751469    11.00000    0.04609    0.03633 =  
         0.04696   -0.00142    0.00618    0.00119  
C8    1   -0.005597    0.276161    0.790523    11.00000    0.04738    0.03548 =  
         0.04741   -0.00613    0.00623    0.00046  
C9    1    0.068769    0.383549    0.766655    11.00000    0.05431    0.04141 =  
         0.04860   -0.00565    0.01465   -0.00176  
AFIX  43  
H9    2    0.122488    0.377418    0.725600    11.00000   -1.20000  
AFIX   0  
C10   1    0.063274    0.499043    0.803535    11.00000    0.05088    0.03648 =  
         0.05245   -0.00323    0.01062   -0.00329  
AFIX  43  
H10   2    0.115536    0.569631    0.787777    11.00000   -1.20000  
AFIX   0  
C11   1   -0.019503    0.511427    0.864082    11.00000    0.04049    0.03655 =  
         0.05024   -0.00929    0.00580   -0.00115  
C12   1   -0.096505    0.404150    0.886705    11.00000    0.06020    0.04562 =  
         0.06097   -0.01230    0.02492   -0.00581  
AFIX  43  
H12   2   -0.155389    0.411194    0.925846    11.00000   -1.20000  
AFIX   0  
C13   1   -0.086164    0.287138    0.851444    11.00000    0.06238    0.03878 =  
         0.06050   -0.00774    0.02171   -0.00921  
AFIX  43  
H13   2   -0.133635    0.215392    0.868775    11.00000   -1.20000  
AFIX   0  
C14   1   -0.023422    0.635219    0.904606    11.00000    0.04287    0.03973 =  
         0.05250   -0.00953    0.00763   -0.00060  
C15   1    0.242365    0.888932    0.961302    11.00000    0.04282    0.03291 =  
         0.04561   -0.00256    0.00887   -0.00097  
C16   1   -0.169458    0.670486    0.936242    11.00000    0.04516    0.06072 =  
         0.10681   -0.03865    0.01915   -0.00780  
AFIX 137  
H16A  2   -0.139077    0.692634    0.989206    11.00000   -1.50000  
H16B  2   -0.241800    0.599190    0.931260    11.00000   -1.50000  
H16C  2   -0.221172    0.742256    0.908552    11.00000   -1.50000  
AFIX   0  
N4    3    0.363761    0.848579    0.930633    11.00000    0.04520    0.03788 =  
         0.06086   -0.01173    0.01743   -0.00408  
AFIX  93  
H4A   2    0.354862    0.779692    0.903811    11.00000   -1.20000  
H4B   2    0.451822    0.891153    0.937457    11.00000   -1.20000  
AFIX   0  
HKLF 4  
   
REM  test in P2(1)/n  
REM R1 =  0.0357 for    2496 Fo > 4sig(Fo)  and  0.0393 for all    2730 data  
REM    200 parameters refined using      0 restraints  
   
END  
   
WGHT      0.0481      0.6955  
   
REM Instructions for potential hydrogen bonds  
HTAB N3 S1_$1  
HTAB C16 S1_$1  
HTAB N4 N1_$2  
HTAB N4 S1_$3  
   
REM Highest difference peak  0.230,  deepest hole -0.379,  1-sigma level  0.038  
Q1    1   0.2185  1.0410  0.9653  11.00000  0.05    0.23  
Q2    1   0.0620  0.0394  0.8003  11.00000  0.05    0.21  
Q3    1  -0.2761  0.6336  0.8994  11.00000  0.05    0.19  
Q4    1  -0.0231  0.5803  0.8833  11.00000  0.05    0.17  
Q5    1  -0.0021  0.2175  0.7753  11.00000  0.05    0.16  
Q6    1   0.0340 -0.0100  0.6258  11.00000  0.05    0.16  
Q7    1   0.2373  0.9394  1.0000  11.00000  0.05    0.16  
Q8    1  -0.1658  0.7396  0.9717  11.00000  0.05    0.15  
Q9    1  -0.0269  0.5137  0.8222  11.00000  0.05    0.15  
Q10   1  -0.1252  0.0561  0.7567  11.00000  0.05    0.15  
Q11   1   0.3782  1.0364  1.0023  11.00000  0.05    0.14  
Q12   1   0.0051 -0.1994  0.6053  11.00000  0.05    0.14  
Q13   1  -0.0155  0.1046  0.7785  11.00000  0.05    0.14  
Q14   1  -0.0253 -0.0346  0.6814  11.00000  0.05    0.14  
Q15   1  -0.0720  0.6411  0.9269  11.00000  0.05    0.14  
Q16   1   0.0170  0.5035  0.8357  11.00000  0.05    0.14  
Q17   1   0.0611 -0.1011  0.5974  11.00000  0.05    0.14  
Q18   1  -0.0894  0.3978  0.9593  11.00000  0.05    0.13  
Q19   1   0.1771  0.8552  0.9466  11.00000  0.05    0.13  
Q20   1  -0.0862  0.4697  0.8608  11.00000  0.05    0.13  
;
_shelx_res_checksum              76202
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1828608'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H14 Br N4 O3 Re S2'
_chemical_formula_weight         676.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.7644(5)
_cell_length_b                   7.2881(5)
_cell_length_c                   21.7998(15)
_cell_angle_alpha                92.975(3)
_cell_angle_beta                 93.114(2)
_cell_angle_gamma                101.098(3)
_cell_volume                     1050.93(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      66.50

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_F_000             644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.011
_exptl_absorpt_coefficient_mu    15.655
_shelx_estimated_absorpt_T_min   0.301
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4658
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26007
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         66.505
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             3573
_reflns_number_gt                3260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+1.5867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3573
_refine_ls_number_parameters     290
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N4A N 0.262(2) 0.117(2) 0.0116(6) 0.074(3) Uani 0.54 1 d . U P . .
S2A S 0.1894(11) 0.4472(7) 0.0304(2) 0.0704(10) Uani 0.46 1 d D U P . .
S2B S 0.2786(8) 0.0261(7) 0.00154(16) 0.0760(9) Uani 0.54 1 d . U P . .
N4B N 0.199(3) 0.355(2) 0.0277(6) 0.071(3) Uani 0.46 1 d D U P . .
C12 C 0.2921(13) 0.5062(15) -0.0776(4) 0.115(3) Uani 1 1 d D U . . .
H12 H 0.2623 0.6240 -0.0693 0.138 Uiso 1 1 calc R U . . .
Re1 Re 0.39151(3) 0.30207(3) 0.35639(2) 0.04327(10) Uani 1 1 d . U . . .
S1 S 0.2587(2) 0.3794(2) 0.45488(6) 0.0555(3) Uani 1 1 d . U . . .
N3 N 0.0767(6) 0.1341(6) 0.34335(17) 0.0422(8) Uani 1 1 d . U . . .
N2 N -0.0226(6) 0.1079(6) 0.39768(17) 0.0466(9) Uani 1 1 d . U . . .
H2 H -0.1242 0.0170 0.3987 0.056 Uiso 1 1 calc R U . . .
C2 C -0.0040(7) 0.0224(7) 0.2964(2) 0.0434(10) Uani 1 1 d . U . . .
C20 C 0.6577(8) 0.4356(8) 0.3786(2) 0.0521(12) Uani 1 1 d . U . . .
N1 N -0.0846(7) 0.2058(7) 0.49416(19) 0.0557(11) Uani 1 1 d . U . . .
H1A H -0.1961 0.1251 0.4904 0.067 Uiso 1 1 calc R U . . .
H1B H -0.0525 0.2759 0.5276 0.067 Uiso 1 1 calc R U . . .
C1 C 0.0377(7) 0.2223(8) 0.4485(2) 0.0462(11) Uani 1 1 d . U . . .
C3 C 0.0600(7) 0.0672(8) 0.2341(2) 0.0452(10) Uani 1 1 d . U . . .
C6 C 0.1518(8) 0.1557(9) 0.1147(2) 0.0559(12) Uani 1 1 d . U . . .
C9 C 0.2034(8) 0.2089(10) 0.0515(3) 0.0635(13) Uani 1 1 d D U . . .
C8 C 0.0560(7) 0.2454(8) 0.2149(2) 0.0486(11) Uani 1 1 d . U . . .
H8 H 0.0215 0.3355 0.2418 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1511(8) -0.0231(9) 0.1334(2) 0.0599(12) Uani 1 1 d . U . . .
H5 H 0.1821 -0.1143 0.1061 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1046(8) -0.0664(9) 0.1925(2) 0.0552(12) Uani 1 1 d . U . . .
H4 H 0.1032 -0.1871 0.2045 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1032(8) 0.2893(9) 0.1556(2) 0.0533(12) Uani 1 1 d . U . . .
H7 H 0.1023 0.4094 0.1432 0.064 Uiso 1 1 calc R U . . .
C16 C -0.1671(9) -0.1456(8) 0.3017(3) 0.0601(14) Uani 1 1 d . U . . .
H16A H -0.1406 -0.2053 0.3386 0.090 Uiso 1 1 calc R U . . .
H16B H -0.1703 -0.2320 0.2667 0.090 Uiso 1 1 calc R U . . .
H16C H -0.2949 -0.1073 0.3030 0.090 Uiso 1 1 calc R U . . .
C21 C 0.4934(8) 0.2213(8) 0.2810(2) 0.0516(11) Uani 1 1 d . U . . .
C11 C 0.2656(9) 0.3748(11) -0.0350(3) 0.0725(14) Uani 1 1 d D U . . .
C10 C 0.3081(9) 0.2018(11) -0.0473(3) 0.0695(14) Uani 1 1 d . U . . .
Br1 Br 0.46326(8) -0.00448(8) 0.40754(2) 0.05243(15) Uani 1 1 d . U . . .
O21 O 0.5626(6) 0.1769(7) 0.23706(18) 0.0744(12) Uani 1 1 d . U . . .
C15 C 0.3788(11) 0.1553(15) -0.1039(3) 0.102(2) Uani 1 1 d D U . . .
H15 H 0.4044 0.0365 -0.1133 0.122 Uiso 1 1 calc R U . . .
O20 O 0.8204(6) 0.5138(6) 0.3914(2) 0.0716(12) Uani 1 1 d . U . . .
O22 O 0.2985(8) 0.6383(7) 0.2934(2) 0.0845(14) Uani 1 1 d . U . . .
C22 C 0.3330(9) 0.5158(9) 0.3182(3) 0.0584(12) Uani 1 1 d . U . . .
C13 C 0.3629(14) 0.4621(19) -0.1326(5) 0.138(3) Uani 1 1 d D U . . .
H13 H 0.3803 0.5498 -0.1623 0.166 Uiso 1 1 calc R U . . .
C14 C 0.4081(13) 0.2909(19) -0.1443(3) 0.134(3) Uani 1 1 d D U . . .
H14 H 0.4614 0.2658 -0.1816 0.160 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N4A 0.071(7) 0.103(6) 0.052(5) 0.003(5) 0.011(5) 0.027(8)
S2A 0.069(2) 0.093(3) 0.0500(17) 0.001(2) 0.0143(16) 0.016(3)
S2B 0.074(2) 0.109(3) 0.0467(15) -0.0051(17) 0.0130(14) 0.023(2)
N4B 0.062(8) 0.097(8) 0.053(5) -0.001(5) 0.004(5) 0.013(11)
C12 0.079(5) 0.146(6) 0.122(5) 0.064(5) -0.001(5) 0.012(5)
Re1 0.03666(14) 0.05460(17) 0.03575(13) 0.00596(9) 0.00484(9) 0.00046(10)
S1 0.0475(7) 0.0698(9) 0.0446(7) -0.0102(6) 0.0072(5) 0.0029(6)
N3 0.0378(18) 0.053(2) 0.0346(17) 0.0056(15) 0.0061(14) 0.0054(16)
N2 0.041(2) 0.058(3) 0.0376(18) 0.0057(16) 0.0113(16) 0.0004(18)
C2 0.039(2) 0.052(3) 0.039(2) 0.0034(18) 0.0044(18) 0.0065(19)
C20 0.045(2) 0.063(3) 0.044(3) 0.015(2) -0.0002(19) -0.001(2)
N1 0.058(3) 0.067(3) 0.042(2) 0.002(2) 0.0174(19) 0.009(2)
C1 0.044(2) 0.060(3) 0.037(2) 0.004(2) 0.0085(18) 0.013(2)
C3 0.036(2) 0.060(3) 0.037(2) 0.0011(18) 0.0012(18) 0.003(2)
C6 0.040(3) 0.086(3) 0.041(2) -0.0005(19) 0.002(2) 0.012(3)
C9 0.046(3) 0.101(4) 0.043(2) -0.002(2) 0.005(2) 0.013(3)
C8 0.045(3) 0.064(3) 0.037(2) 0.003(2) 0.003(2) 0.009(2)
C5 0.052(3) 0.078(3) 0.048(3) -0.008(2) 0.007(2) 0.013(3)
C4 0.051(3) 0.065(3) 0.049(3) 0.000(2) 0.006(2) 0.010(3)
C7 0.048(3) 0.071(3) 0.043(2) 0.012(2) 0.006(2) 0.012(3)
C16 0.066(3) 0.057(3) 0.052(3) 0.002(2) 0.011(3) -0.004(2)
C21 0.041(2) 0.066(3) 0.046(2) 0.012(2) 0.0044(19) 0.003(2)
C11 0.048(3) 0.109(4) 0.060(3) 0.003(2) 0.006(3) 0.012(3)
C10 0.050(3) 0.110(4) 0.048(3) 0.005(2) 0.002(2) 0.013(3)
Br1 0.0449(3) 0.0638(4) 0.0490(3) 0.0128(2) 0.0111(2) 0.0070(2)
O21 0.060(2) 0.114(4) 0.052(2) 0.007(2) 0.0199(18) 0.017(2)
C15 0.066(4) 0.173(7) 0.064(3) -0.021(3) 0.013(3) 0.022(5)
O20 0.051(2) 0.082(3) 0.072(3) 0.022(2) -0.0088(19) -0.013(2)
O22 0.105(4) 0.059(3) 0.084(3) 0.010(2) -0.021(3) 0.009(3)
C22 0.058(3) 0.061(3) 0.051(3) 0.007(2) -0.009(2) 0.001(2)
C13 0.068(6) 0.234(9) 0.102(5) 0.103(7) -0.010(4) -0.016(7)
C14 0.060(5) 0.286(11) 0.043(4) 0.020(5) 0.010(3) 0.002(7)

_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
N4A S2B 0.722(12) . ?
N4A C9 1.198(14) . ?
N4A C10 1.474(14) . ?
N4A N4B 1.88(2) . ?
S2A N4B 0.685(14) . ?
S2A C11 1.637(7) . ?
S2A C9 1.839(8) . ?
S2B C10 1.696(8) . ?
S2B C9 1.841(7) . ?
N4B C9 1.215(13) . ?
N4B C11 1.467(13) . ?
C12 C13 1.361(12) . ?
C12 C11 1.363(11) . ?
Re1 C20 1.899(5) . ?
Re1 C22 1.901(6) . ?
Re1 C21 1.924(5) . ?
Re1 N3 2.238(4) . ?
Re1 S1 2.4522(12) . ?
Re1 Br1 2.6623(6) . ?
S1 C1 1.693(5) . ?
N3 C2 1.300(6) . ?
N3 N2 1.397(5) . ?
N2 C1 1.347(6) . ?
C2 C3 1.481(7) . ?
C2 C16 1.496(7) . ?
C20 O20 1.150(6) . ?
N1 C1 1.323(6) . ?
C3 C4 1.383(7) . ?
C3 C8 1.390(8) . ?
C6 C7 1.384(8) . ?
C6 C5 1.385(9) . ?
C6 C9 1.492(8) . ?
C8 C7 1.386(7) . ?
C5 C4 1.381(8) . ?
C21 O21 1.147(7) . ?
C11 C10 1.363(10) . ?
C10 C15 1.397(9) . ?
C15 C14 1.352(11) . ?
O22 C22 1.123(7) . ?
C13 C14 1.356(12) . ?

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
S2B N4A C9 146.0(17) . . ?
S2B N4A C10 95.0(13) . . ?
C9 N4A C10 118.7(11) . . ?
S2B N4A N4B 172.5(18) . . ?
C9 N4A N4B 39.0(6) . . ?
C10 N4A N4B 79.7(8) . . ?
N4B S2A C11 63.6(11) . . ?
N4B S2A C9 19.6(12) . . ?
C11 S2A C9 82.9(4) . . ?
N4A S2B C10 60.0(12) . . ?
N4A S2B C9 21.4(11) . . ?
C10 S2B C9 81.1(4) . . ?
S2A N4B C9 149.4(18) . . ?
S2A N4B C11 91.7(13) . . ?
C9 N4B C11 118.3(12) . . ?
S2A N4B N4A 170(2) . . ?
C9 N4B N4A 38.4(6) . . ?
C11 N4B N4A 79.9(8) . . ?
C13 C12 C11 118.9(10) . . ?
C20 Re1 C22 89.5(2) . . ?
C20 Re1 C21 87.1(2) . . ?
C22 Re1 C21 89.5(2) . . ?
C20 Re1 N3 172.29(17) . . ?
C22 Re1 N3 95.6(2) . . ?
C21 Re1 N3 98.71(18) . . ?
C20 Re1 S1 94.49(17) . . ?
C22 Re1 S1 94.75(19) . . ?
C21 Re1 S1 175.46(17) . . ?
N3 Re1 S1 79.38(10) . . ?
C20 Re1 Br1 92.25(17) . . ?
C22 Re1 Br1 178.08(17) . . ?
C21 Re1 Br1 89.85(17) . . ?
N3 Re1 Br1 82.70(11) . . ?
S1 Re1 Br1 85.83(4) . . ?
C1 S1 Re1 99.21(16) . . ?
C2 N3 N2 115.3(4) . . ?
C2 N3 Re1 127.8(3) . . ?
N2 N3 Re1 114.4(3) . . ?
C1 N2 N3 121.3(4) . . ?
N3 C2 C3 119.0(4) . . ?
N3 C2 C16 123.1(4) . . ?
C3 C2 C16 117.8(4) . . ?
O20 C20 Re1 178.6(6) . . ?
N1 C1 N2 116.6(5) . . ?
N1 C1 S1 120.9(4) . . ?
N2 C1 S1 122.4(4) . . ?
C4 C3 C8 118.9(5) . . ?
C4 C3 C2 122.4(5) . . ?
C8 C3 C2 118.5(4) . . ?
C7 C6 C5 119.3(5) . . ?
C7 C6 C9 118.9(6) . . ?
C5 C6 C9 121.8(5) . . ?
N4A C9 N4B 102.6(10) . . ?
N4A C9 C6 128.4(9) . . ?
N4B C9 C6 129.0(8) . . ?
N4A C9 S2A 113.3(8) . . ?
N4B C9 S2A 10.9(7) . . ?
C6 C9 S2A 118.3(5) . . ?
N4A C9 S2B 12.7(7) . . ?
N4B C9 S2B 115.1(8) . . ?
C6 C9 S2B 115.9(5) . . ?
S2A C9 S2B 125.9(4) . . ?
C7 C8 C3 120.2(5) . . ?
C4 C5 C6 120.1(5) . . ?
C5 C4 C3 121.0(6) . . ?
C6 C7 C8 120.5(6) . . ?
O21 C21 Re1 177.0(5) . . ?
C12 C11 C10 120.7(7) . . ?
C12 C11 N4B 139.0(10) . . ?
C10 C11 N4B 100.3(8) . . ?
C12 C11 S2A 114.3(7) . . ?
C10 C11 S2A 125.0(6) . . ?
N4B C11 S2A 24.7(6) . . ?
C11 C10 C15 120.7(7) . . ?
C11 C10 N4A 100.1(7) . . ?
C15 C10 N4A 139.3(9) . . ?
C11 C10 S2B 125.0(5) . . ?
C15 C10 S2B 114.3(7) . . ?
N4A C10 S2B 25.1(5) . . ?
C14 C15 C10 116.9(9) . . ?
O22 C22 Re1 177.2(6) . . ?
C14 C13 C12 120.3(9) . . ?
C15 C14 C13 122.5(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16C Br1 0.96 3.02 3.743(6) 133.1 1_455
C16 H16A O20 0.96 2.38 3.230(7) 147.8 1_445
N1 H1B O20 0.86 2.54 3.343(6) 156.8 2_666
N1 H1A Br1 0.86 3.00 3.575(4) 125.9 2_556
N1 H1A Br1 0.86 2.83 3.541(5) 141.4 1_455
N2 H2 Br1 0.86 2.78 3.437(4) 134.1 1_455
N2 H2 Br1 0.86 2.78 3.437(4) 134.1 1_455
N1 H1A Br1 0.86 2.83 3.541(5) 141.4 1_455
N1 H1A Br1 0.86 3.00 3.575(4) 125.9 2_556
N1 H1B O20 0.86 2.54 3.343(6) 156.8 2_666
C16 H16A O20 0.96 2.38 3.230(7) 147.8 1_445
C16 H16C Br1 0.96 3.02 3.743(6) 133.1 1_455
N2 H2 Br1 0.86 2.78 3.437(4) 134.1 1_455
N1 H1A Br1 0.86 2.83 3.541(5) 141.4 1_455
N1 H1A Br1 0.86 3.00 3.575(4) 125.9 2_556
N1 H1B O20 0.86 2.54 3.343(6) 156.8 2_666
C16 H16A O20 0.96 2.38 3.230(7) 147.8 1_445
C16 H16C Br1 0.96 3.02 3.743(6) 133.1 1_455

_refine_diff_density_max         1.156
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.102

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL ev132150_2_0m in P-1 
CELL 1.54178 6.7644 7.2881 21.7998 92.975 93.114 101.098 
ZERR 2.0000 0.0005 0.0005 0.0015 0.003 0.002 0.003 
LATT 1 
SFAC C H N O S BR RE 
UNIT 38 28 8 6 4 2 2 
MERG 2 
OMIT -1 2 1 
OMIT -3 6 0 
FMAP 2 
GRID 
PLAN 20 
TEMP 23 
SIZE 0.011 0.04 0.101 
BOND 
HTAB C16 Br1_$1 
HTAB C16 O20_$4 
HTAB N1 O20_$3 
HTAB N1 Br1_$2 
HTAB N1 Br1_$1 
HTAB N2 Br1_$1 
HTAB 
DFIX 1.37 C13 C12 
DFIX 1.37 C14 C13 
DFIX 1.37 C15 C14 
DFIX 1.75 S2A C9 
DFIX 1.73 S2A C11 
DFIX 1.30 N4B C9 
DFIX  1.39 N4B C11 
EQIV $1 x-1, y, z 
HTAB N2 Br1_$1 
HTAB N1 Br1_$1 
EQIV $2 -x, -y, -z+1 
HTAB N1 Br1_$2 
EQIV $3 -x+1, -y+1, -z+1 
HTAB N1 O20_$3 
EQIV $4 x-1, y-1, z 
HTAB C16 O20_$4 
HTAB C16 Br1_$1 
HTAB N2 Br1_$1 
HTAB N1 Br1_$1 
HTAB N1 Br1_$2 
HTAB N1 O20_$3 
HTAB C16 O20_$4 
HTAB C16 Br1_$1 
DELU N4A N4B 
DELU 0.005 0.005 
L.S. 10 
ACTA 
WGHT    0.037000    1.586700 
FVAR       0.34253 
N4A   3    0.261803    0.117448    0.011575    10.54000    0.07097    0.10311 = 
         0.05231    0.00321    0.01131    0.02675 
S2A   5    0.189391    0.447236    0.030368    10.46000    0.06908    0.09282 = 
         0.05000    0.00098    0.01433    0.01596 
S2B   5    0.278610    0.026104    0.001544    10.54000    0.07416    0.10930 = 
         0.04666   -0.00510    0.01296    0.02345 
N4B   3    0.199074    0.355349    0.027696    10.46000    0.06211    0.09729 = 
         0.05258   -0.00135    0.00448    0.01319 
C12   1    0.292078    0.506194   -0.077597    11.00000    0.07868    0.14610 = 
         0.12189    0.06394   -0.00110    0.01220 
AFIX  43 
H12   2    0.262253    0.623959   -0.069250    11.00000   -1.20000 
AFIX   0 
RE1   7    0.391513    0.302071    0.356387    11.00000    0.03666    0.05460 = 
         0.03575    0.00596    0.00484    0.00046 
S1    5    0.258724    0.379372    0.454881    11.00000    0.04755    0.06984 = 
         0.04462   -0.01016    0.00722    0.00290 
N3    3    0.076723    0.134134    0.343350    11.00000    0.03778    0.05348 = 
         0.03455    0.00557    0.00612    0.00539 
N2    3   -0.022636    0.107890    0.397678    11.00000    0.04117    0.05842 = 
         0.03761    0.00567    0.01133    0.00044 
AFIX  43 
H2    2   -0.124225    0.016970    0.398675    11.00000   -1.20000 
AFIX   0 
C2    1   -0.004032    0.022413    0.296395    11.00000    0.03880    0.05176 = 
         0.03900    0.00342    0.00437    0.00650 
C20   1    0.657656    0.435558    0.378613    11.00000    0.04513    0.06317 = 
         0.04435    0.01499   -0.00018   -0.00077 
N1    3   -0.084575    0.205849    0.494161    11.00000    0.05770    0.06741 = 
         0.04172    0.00154    0.01744    0.00851 
AFIX  93 
H1A   2   -0.196105    0.125096    0.490412    11.00000   -1.20000 
H1B   2   -0.052493    0.275910    0.527562    11.00000   -1.20000 
AFIX   0 
C1    1    0.037661    0.222300    0.448538    11.00000    0.04360    0.05965 = 
         0.03699    0.00384    0.00854    0.01257 
C3    1    0.059967    0.067242    0.234096    11.00000    0.03614    0.05979 = 
         0.03683    0.00108    0.00124    0.00305 
C6    1    0.151831    0.155725    0.114685    11.00000    0.03983    0.08612 = 
         0.04124   -0.00049    0.00217    0.01229 
C9    1    0.203446    0.208870    0.051466    11.00000    0.04563    0.10103 = 
         0.04310   -0.00217    0.00469    0.01345 
C8    1    0.055975    0.245440    0.214874    11.00000    0.04464    0.06390 = 
         0.03683    0.00271    0.00289    0.00936 
AFIX  43 
H8    2    0.021501    0.335517    0.241848    11.00000   -1.20000 
AFIX   0 
C5    1    0.151147   -0.023133    0.133413    11.00000    0.05236    0.07845 = 
         0.04826   -0.00754    0.00747    0.01329 
AFIX  43 
H5    2    0.182113   -0.114266    0.106128    11.00000   -1.20000 
AFIX   0 
C4    1    0.104569   -0.066352    0.192520    11.00000    0.05125    0.06504 = 
         0.04895   -0.00031    0.00606    0.01045 
AFIX  43 
H4    2    0.103178   -0.187149    0.204544    11.00000   -1.20000 
AFIX   0 
C7    1    0.103237    0.289307    0.155603    11.00000    0.04795    0.07050 = 
         0.04258    0.01162    0.00625    0.01158 
AFIX  43 
H7    2    0.102288    0.409378    0.143241    11.00000   -1.20000 
AFIX   0 
C16   1   -0.167063   -0.145573    0.301660    11.00000    0.06621    0.05660 = 
         0.05189    0.00246    0.01105   -0.00385 
AFIX 137 
H16A  2   -0.140618   -0.205258    0.338634    11.00000   -1.50000 
H16B  2   -0.170295   -0.231990    0.266682    11.00000   -1.50000 
H16C  2   -0.294923   -0.107299    0.303042    11.00000   -1.50000 
AFIX   0 
C21   1    0.493439    0.221306    0.280978    11.00000    0.04078    0.06646 = 
         0.04590    0.01181    0.00445    0.00341 
C11   1    0.265638    0.374842   -0.034966    11.00000    0.04762    0.10902 = 
         0.05977    0.00299    0.00599    0.01234 
C10   1    0.308074    0.201767   -0.047251    11.00000    0.04991    0.10953 = 
         0.04792    0.00500    0.00184    0.01281 
BR1   6    0.463259   -0.004481    0.407543    11.00000    0.04493    0.06377 = 
         0.04898    0.01280    0.01107    0.00699 
O21   4    0.562565    0.176935    0.237059    11.00000    0.05952    0.11403 = 
         0.05165    0.00664    0.01989    0.01691 
C15   1    0.378766    0.155259   -0.103887    11.00000    0.06553    0.17290 = 
         0.06352   -0.02102    0.01342    0.02179 
AFIX  43 
H15   2    0.404440    0.036511   -0.113345    11.00000   -1.20000 
AFIX   0 
O20   4    0.820418    0.513825    0.391368    11.00000    0.05069    0.08242 = 
         0.07171    0.02153   -0.00878   -0.01272 
O22   4    0.298472    0.638265    0.293374    11.00000    0.10477    0.05946 = 
         0.08383    0.00996   -0.02085    0.00895 
C22   1    0.333046    0.515826    0.318206    11.00000    0.05823    0.06108 = 
         0.05083    0.00710   -0.00895    0.00135 
C13   1    0.362893    0.462082   -0.132609    11.00000    0.06782    0.23389 = 
         0.10200    0.10320   -0.00978   -0.01589 
AFIX  43 
H13   2    0.380342    0.549835   -0.162326    11.00000   -1.20000 
AFIX   0 
C14   1    0.408111    0.290894   -0.144300    11.00000    0.06001    0.28634 = 
         0.04347    0.01983    0.00953    0.00240 
AFIX  43 
H14   2    0.461377    0.265814   -0.181564    11.00000   -1.20000 
AFIX   0 
HKLF 4 
  
REM  ev132150_2_0m in P-1 
REM R1 =  0.0288 for    3260 Fo > 4sig(Fo)  and  0.0325 for all    3573 data 
REM    290 parameters refined using    109 restraints 
  
END 
  
WGHT      0.0370      1.5860 
  
REM Instructions for potential hydrogen bonds 
HTAB N2 Br1_$1 
HTAB N1 Br1_$1 
HTAB N1 Br1_$2 
HTAB N1 O20_$3 
HTAB C16 O20_$4 
HTAB C16 Br1_$1 
  
REM Highest difference peak  1.156,  deepest hole -1.031,  1-sigma level  0.102 
Q1    1   0.2603  0.3067  0.3579  11.00000  0.05    1.16 
Q2    1   0.3633  0.2127  0.3816  11.00000  0.05    0.95 
Q3    1   0.3449  0.3313  0.3199  11.00000  0.05    0.86 
Q4    1   0.4500  0.3928  0.3341  11.00000  0.05    0.83 
Q5    1   0.5421  0.3039  0.3599  11.00000  0.05    0.82 
Q6    1   0.3221  0.5394 -0.1054  11.00000  0.05    0.72 
Q7    1   0.3982  0.4246 -0.1483  11.00000  0.05    0.58 
Q8    1   0.3261  0.0585  0.3923  11.00000  0.05    0.55 
Q9    1   0.3004  0.4133  0.3300  11.00000  0.05    0.52 
Q10   1   0.2054  0.3041  0.0322  11.00000  0.05    0.50 
Q11   1   0.3834  0.3619  0.4291  11.00000  0.05    0.48 
Q12   1   0.3189 -0.0120  0.4066  11.00000  0.05    0.45 
Q13   1   0.3319  0.1378 -0.0758  11.00000  0.05    0.45 
Q14   1   0.4461  0.5209  0.3076  11.00000  0.05    0.44 
Q15   1   0.2843  0.5049 -0.0490  11.00000  0.05    0.43 
Q16   1   0.4055  0.2074 -0.1332  11.00000  0.05    0.40 
Q17   1   0.6149 -0.0229  0.4049  11.00000  0.05    0.39 
Q18   1   0.2846  0.4237 -0.0580  11.00000  0.05    0.38 
Q19   1   0.5171  0.0849  0.3785  11.00000  0.05    0.36 
Q20   1   0.3651  0.1822  0.2956  11.00000  0.05    0.36 
;
_shelx_res_checksum              43443
####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1828609'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H18 Cl N4 O3 Re S2'
_chemical_formula_weight         708.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.6740(3)
_cell_length_b                   10.4643(2)
_cell_length_c                   19.2746(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.4060(10)
_cell_angle_gamma                90
_cell_volume                     2584.90(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      66.43

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    11.953
_shelx_estimated_absorpt_T_min   0.243
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3384
_exptl_absorpt_correction_T_max  0.5842
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26578
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.448
_diffrn_reflns_theta_max         66.560
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             4371
_reflns_number_gt                4117
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+2.9563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4371
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.91849(2) 0.28319(2) 0.09356(2) 0.03802(9) Uani 1 1 d . . . . .
Cl1 Cl 0.88963(9) 0.28662(8) 0.21576(6) 0.0477(2) Uani 1 1 d . . . . .
O23 O 0.9366(3) -0.0077(3) 0.0912(2) 0.0769(11) Uani 1 1 d . . . . .
O24 O 0.6821(3) 0.2605(4) 0.0124(2) 0.0839(13) Uani 1 1 d . . . . .
O25 O 0.9558(4) 0.2859(4) -0.0522(3) 0.0875(13) Uani 1 1 d . . . . .
N1 N 1.1814(3) 0.5093(3) 0.2512(2) 0.0491(8) Uani 1 1 d . . . . .
N2 N 1.0151(2) 0.5294(3) 0.17325(18) 0.0407(7) Uani 1 1 d . . . . .
N3 N 0.9279(2) 0.4948(3) 0.11457(17) 0.0369(6) Uani 1 1 d . . . . .
N4 N 0.5071(3) 0.4568(4) -0.2309(2) 0.0540(9) Uani 1 1 d . . . . .
S1 S 1.10383(8) 0.30534(9) 0.16675(6) 0.0453(2) Uani 1 1 d . . . . .
S2 S 0.37975(9) 0.58918(15) -0.18706(6) 0.0720(4) Uani 1 1 d . . . . .
C1 C 1.1006(3) 0.4545(3) 0.1992(2) 0.0388(8) Uani 1 1 d . . . . .
C2 C 0.8559(3) 0.5815(3) 0.0931(2) 0.0399(8) Uani 1 1 d . . . . .
C3 C 0.7638(3) 0.5624(3) 0.0244(2) 0.0406(8) Uani 1 1 d . . . . .
C4 C 0.7767(3) 0.5216(4) -0.0403(2) 0.0454(9) Uani 1 1 d . . . . .
H4 H 0.8433 0.5045 -0.0406 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6911(3) 0.5061(4) -0.1046(2) 0.0486(9) Uani 1 1 d . . . . .
H5 H 0.7003 0.4752 -0.1472 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5916(3) 0.5364(4) -0.1057(2) 0.0453(9) Uani 1 1 d . . . . .
C7 C 0.5789(3) 0.5816(4) -0.0419(2) 0.0505(9) Uani 1 1 d . . . . .
H7 H 0.5128 0.6040 -0.0424 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6647(3) 0.5936(4) 0.0231(2) 0.0494(9) Uani 1 1 d . . . . .
H8 H 0.6555 0.6227 0.0660 0.059 Uiso 1 1 calc R U . . .
C9 C 0.5022(3) 0.5206(4) -0.1753(2) 0.0487(9) Uani 1 1 d . . . . .
C10 C 0.4111(3) 0.4570(4) -0.2888(2) 0.0524(10) Uani 1 1 d . . . . .
C11 C 0.3902(4) 0.3942(6) -0.3561(3) 0.0719(14) Uani 1 1 d . . . . .
H11 H 0.4423 0.3483 -0.3658 0.086 Uiso 1 1 calc R U . . .
C12 C 0.2915(5) 0.4012(6) -0.4079(3) 0.0796(16) Uani 1 1 d . . . . .
H12 H 0.2764 0.3587 -0.4528 0.096 Uiso 1 1 calc R U . . .
C13 C 0.2141(4) 0.4707(6) -0.3942(3) 0.0755(15) Uani 1 1 d . . . . .
H13 H 0.1482 0.4756 -0.4305 0.091 Uiso 1 1 calc R U . . .
C14 C 0.2329(4) 0.5325(6) -0.3281(3) 0.0757(15) Uani 1 1 d . . . . .
H14 H 0.1805 0.5786 -0.3189 0.091 Uiso 1 1 calc R U . . .
C15 C 0.3323(4) 0.5242(5) -0.2753(2) 0.0594(11) Uani 1 1 d . . . . .
C16 C 0.8623(4) 0.7060(4) 0.1332(3) 0.0591(12) Uani 1 1 d . . . . .
H16A H 0.8658 0.6896 0.1830 0.089 Uiso 1 1 calc R U . . .
H16B H 0.8015 0.7564 0.1082 0.089 Uiso 1 1 calc R U . . .
H16C H 0.9236 0.7516 0.1340 0.089 Uiso 1 1 calc R U . . .
C17 C 1.2732(3) 0.4522(4) 0.3012(2) 0.0454(9) Uani 1 1 d . . . . .
C18 C 1.3039(4) 0.4953(5) 0.3732(3) 0.0704(14) Uani 1 1 d . . . . .
H18 H 1.2649 0.5576 0.3862 0.084 Uiso 1 1 calc R U . . .
C19 C 1.3917(4) 0.4467(7) 0.4257(3) 0.0870(18) Uani 1 1 d . . . . .
H19 H 1.4120 0.4753 0.4744 0.104 Uiso 1 1 calc R U . . .
C20 C 1.4500(4) 0.3549(6) 0.4062(3) 0.0815(16) Uani 1 1 d . . . . .
H20 H 1.5097 0.3216 0.4416 0.098 Uiso 1 1 calc R U . . .
C21 C 1.4195(4) 0.3137(5) 0.3349(3) 0.0639(12) Uani 1 1 d . . . . .
H21 H 1.4594 0.2527 0.3218 0.077 Uiso 1 1 calc R U . . .
C22 C 1.3313(3) 0.3603(4) 0.2818(3) 0.0526(10) Uani 1 1 d . . . . .
H22 H 1.3109 0.3303 0.2334 0.063 Uiso 1 1 calc R U . . .
C23 C 0.9282(3) 0.1022(5) 0.0917(2) 0.0521(11) Uani 1 1 d . . . . .
C24 C 0.7702(4) 0.2708(4) 0.0423(3) 0.0545(11) Uani 1 1 d . . . . .
C25 C 0.9447(5) 0.2869(4) 0.0014(3) 0.0581(12) Uani 1 1 d . . . . .
H2 H 1.015(3) 0.601(4) 0.184(2) 0.038(11) Uiso 1 1 d . . . . .
H1 H 1.169(3) 0.576(4) 0.259(2) 0.032(10) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.04152(13) 0.02866(13) 0.03792(13) -0.00027(5) 0.00632(9) -0.00388(5)
Cl1 0.0535(6) 0.0393(5) 0.0479(6) 0.0039(4) 0.0147(5) -0.0002(3)
O23 0.092(3) 0.0305(18) 0.104(3) -0.0035(15) 0.029(2) 0.0011(15)
O24 0.049(2) 0.072(2) 0.098(3) 0.020(2) -0.016(2) -0.0197(17)
O25 0.129(4) 0.075(3) 0.077(3) -0.0004(18) 0.058(3) -0.003(2)
N1 0.0416(17) 0.0338(18) 0.057(2) -0.0108(15) -0.0022(15) 0.0058(14)
N2 0.0377(16) 0.0282(16) 0.0449(18) -0.0027(13) 0.0003(13) 0.0007(12)
N3 0.0389(15) 0.0280(15) 0.0378(15) 0.0012(13) 0.0058(12) -0.0059(11)
N4 0.049(2) 0.059(2) 0.0480(19) 0.0014(16) 0.0101(16) -0.0020(16)
S1 0.0390(5) 0.0349(4) 0.0555(6) -0.0067(4) 0.0083(4) 0.0012(4)
S2 0.0547(6) 0.0991(10) 0.0487(6) -0.0146(6) 0.0010(5) 0.0183(6)
C1 0.0379(18) 0.0347(18) 0.0413(19) 0.0025(15) 0.0107(16) 0.0003(14)
C2 0.0422(19) 0.0333(18) 0.0406(19) 0.0034(15) 0.0097(16) -0.0001(15)
C3 0.0418(19) 0.0333(18) 0.0394(19) 0.0037(15) 0.0048(16) -0.0014(14)
C4 0.042(2) 0.048(2) 0.042(2) 0.0121(17) 0.0103(17) 0.0034(16)
C5 0.051(2) 0.053(2) 0.037(2) 0.0064(17) 0.0097(17) 0.0000(18)
C6 0.045(2) 0.044(2) 0.042(2) 0.0099(17) 0.0088(17) -0.0009(16)
C7 0.039(2) 0.061(3) 0.048(2) 0.0038(19) 0.0107(17) 0.0016(18)
C8 0.048(2) 0.055(2) 0.040(2) 0.0005(18) 0.0093(17) 0.0011(18)
C9 0.046(2) 0.051(2) 0.042(2) 0.0047(18) 0.0059(17) -0.0025(17)
C10 0.052(2) 0.056(2) 0.043(2) 0.0028(19) 0.0085(18) -0.0061(19)
C11 0.076(3) 0.078(4) 0.057(3) -0.013(2) 0.017(3) -0.001(3)
C12 0.083(4) 0.095(4) 0.048(3) -0.015(3) 0.008(3) -0.014(3)
C13 0.062(3) 0.103(4) 0.048(3) -0.001(3) 0.002(2) -0.009(3)
C14 0.057(3) 0.104(4) 0.055(3) -0.009(3) 0.004(2) 0.012(3)
C15 0.060(3) 0.069(3) 0.040(2) -0.003(2) 0.005(2) -0.001(2)
C16 0.052(3) 0.042(2) 0.068(3) -0.0092(19) 0.003(2) 0.0102(17)
C17 0.0331(18) 0.041(2) 0.054(2) -0.0053(17) 0.0052(16) -0.0007(15)
C18 0.048(2) 0.079(3) 0.070(3) -0.027(3) 0.003(2) 0.005(2)
C19 0.055(3) 0.118(5) 0.064(3) -0.024(3) -0.010(2) -0.004(3)
C20 0.051(3) 0.082(4) 0.083(4) 0.001(3) -0.013(3) 0.010(3)
C21 0.045(2) 0.050(2) 0.088(4) 0.001(2) 0.011(2) 0.010(2)
C22 0.045(2) 0.047(2) 0.060(3) -0.0006(19) 0.0111(19) 0.0041(17)
C23 0.052(2) 0.048(3) 0.051(3) -0.0014(17) 0.011(2) -0.0066(17)
C24 0.059(3) 0.036(2) 0.056(3) 0.0052(17) 0.005(2) -0.0108(17)
C25 0.080(3) 0.039(2) 0.048(3) -0.0056(17) 0.013(2) -0.0006(18)

_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 C23 1.900(5) . ?
Re1 C24 1.926(5) . ?
Re1 C25 1.931(5) . ?
Re1 N3 2.246(3) . ?
Re1 S1 2.4441(10) . ?
Re1 Cl1 2.5204(11) . ?
O23 C23 1.155(6) . ?
O24 C24 1.145(6) . ?
O25 C25 1.095(6) . ?
N1 C1 1.335(5) . ?
N1 C17 1.420(5) . ?
N2 C1 1.351(5) . ?
N2 N3 1.376(4) . ?
N3 C2 1.296(5) . ?
N4 C9 1.284(5) . ?
N4 C10 1.396(5) . ?
S1 C1 1.687(4) . ?
S2 C15 1.735(4) . ?
S2 C9 1.763(4) . ?
C2 C3 1.488(5) . ?
C2 C16 1.502(5) . ?
C3 C4 1.386(6) . ?
C3 C8 1.386(6) . ?
C4 C5 1.385(6) . ?
C5 C6 1.391(6) . ?
C6 C7 1.384(6) . ?
C6 C9 1.475(5) . ?
C7 C8 1.391(6) . ?
C10 C15 1.385(7) . ?
C10 C11 1.391(6) . ?
C11 C12 1.373(7) . ?
C12 C13 1.382(8) . ?
C13 C14 1.371(7) . ?
C14 C15 1.388(6) . ?
C17 C22 1.379(6) . ?
C17 C18 1.378(6) . ?
C18 C19 1.371(7) . ?
C19 C20 1.382(8) . ?
C20 C21 1.360(8) . ?
C21 C22 1.370(6) . ?

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
C23 Re1 C24 89.50(17) . . ?
C23 Re1 C25 88.07(17) . . ?
C24 Re1 C25 91.7(2) . . ?
C23 Re1 N3 170.38(14) . . ?
C24 Re1 N3 98.21(14) . . ?
C25 Re1 N3 97.39(14) . . ?
C23 Re1 S1 92.29(12) . . ?
C24 Re1 S1 175.63(16) . . ?
C25 Re1 S1 92.37(17) . . ?
N3 Re1 S1 79.62(8) . . ?
C23 Re1 Cl1 93.81(13) . . ?
C24 Re1 Cl1 90.04(16) . . ?
C25 Re1 Cl1 177.47(14) . . ?
N3 Re1 Cl1 80.52(8) . . ?
S1 Re1 Cl1 85.87(4) . . ?
C1 N1 C17 129.2(4) . . ?
C1 N2 N3 122.8(3) . . ?
C2 N3 N2 115.0(3) . . ?
C2 N3 Re1 130.0(2) . . ?
N2 N3 Re1 112.8(2) . . ?
C9 N4 C10 111.0(4) . . ?
C1 S1 Re1 98.38(13) . . ?
C15 S2 C9 88.8(2) . . ?
N1 C1 N2 114.2(3) . . ?
N1 C1 S1 123.7(3) . . ?
N2 C1 S1 122.1(3) . . ?
N3 C2 C3 120.2(3) . . ?
N3 C2 C16 122.8(3) . . ?
C3 C2 C16 117.0(3) . . ?
C4 C3 C8 119.1(3) . . ?
C4 C3 C2 120.6(3) . . ?
C8 C3 C2 120.2(4) . . ?
C3 C4 C5 120.6(4) . . ?
C4 C5 C6 120.3(4) . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 C9 121.8(4) . . ?
C5 C6 C9 118.9(4) . . ?
C6 C7 C8 120.2(4) . . ?
C7 C8 C3 120.5(4) . . ?
N4 C9 C6 123.4(4) . . ?
N4 C9 S2 115.4(3) . . ?
C6 C9 S2 121.3(3) . . ?
C15 C10 C11 119.6(4) . . ?
C15 C10 N4 115.3(4) . . ?
C11 C10 N4 125.1(4) . . ?
C12 C11 C10 118.9(5) . . ?
C11 C12 C13 120.9(5) . . ?
C14 C13 C12 121.2(5) . . ?
C13 C14 C15 118.0(5) . . ?
C10 C15 C14 121.5(4) . . ?
C10 C15 S2 109.5(3) . . ?
C14 C15 S2 129.0(4) . . ?
C22 C17 C18 119.9(4) . . ?
C22 C17 N1 124.5(4) . . ?
C18 C17 N1 115.6(4) . . ?
C19 C18 C17 120.3(5) . . ?
C18 C19 C20 119.8(5) . . ?
C21 C20 C19 119.6(5) . . ?
C20 C21 C22 121.4(5) . . ?
C21 C22 C17 119.1(4) . . ?
O23 C23 Re1 178.5(4) . . ?
O24 C24 Re1 178.4(4) . . ?
O25 C25 Re1 176.9(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14 Cl1 0.93 2.86 3.689(6) 148.7 3_665
C16 H16A S1 0.96 3.03 3.863(5) 145.7 2_755
C22 H22 S1 0.93 2.68 3.181(4) 114.3 .
N2 H2 Cl1 0.77(4) 2.74(4) 3.402(3) 146(4) 2_755
N1 H1 Cl1 0.74(4) 2.46(4) 3.194(4) 174(4) 2_755

_refine_diff_density_max         1.164
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL test12_0m in P2(1)/c 
CELL 1.54178  13.6740  10.4643  19.2746  90.000 110.406  90.000 
ZERR    4.00   0.0003   0.0002   0.0004   0.000   0.001   0.000 
LATT 1 
SYMM -X, 0.5+Y, 0.5-Z 
SFAC C  H  N  O  S  Cl Re 
UNIT 100 72 16 12 8 4 4 
L.S. 10 
ACTA 
BOND 
HTAB 
EQIV $1 -x+1, -y+1, -z 
HTAB C14 Cl1_$1 
EQIV $2 -x+2, y+1/2, -z+1/2 
HTAB C16 S1_$2 
HTAB C22 S1 
HTAB N2 Cl1_$2 
HTAB N1 Cl1_$2 
FMAP 2 
PLAN 20 
SIZE 0.045 0.068 0.165 
FREE C24  C23 
TEMP 23.000 
OMIT -13 -1 8 
OMIT -13 2 10 
OMIT -13 1 8 
OMIT -13 2 13 
WGHT    0.052400    2.956300 
FVAR       0.26471 
RE1   7    0.918490    0.283187    0.093564    11.00000    0.04152    0.02866 = 
         0.03792   -0.00027    0.00632   -0.00388 
CL1   6    0.889633    0.286623    0.215762    11.00000    0.05346    0.03929 = 
         0.04791    0.00389    0.01471   -0.00015 
O23   4    0.936567   -0.007655    0.091158    11.00000    0.09194    0.03052 = 
         0.10386   -0.00355    0.02875    0.00106 
O24   4    0.682066    0.260505    0.012388    11.00000    0.04947    0.07155 = 
         0.09781    0.01958   -0.01560   -0.01973 
O25   4    0.955826    0.285881   -0.052183    11.00000    0.12910    0.07469 = 
         0.07667   -0.00037    0.05840   -0.00349 
N1    3    1.181397    0.509331    0.251203    11.00000    0.04157    0.03383 = 
         0.05660   -0.01076   -0.00220    0.00576 
N2    3    1.015134    0.529438    0.173249    11.00000    0.03774    0.02819 = 
         0.04492   -0.00272    0.00026    0.00069 
N3    3    0.927901    0.494752    0.114573    11.00000    0.03894    0.02796 = 
         0.03778    0.00121    0.00577   -0.00586 
N4    3    0.507119    0.456762   -0.230912    11.00000    0.04913    0.05946 = 
         0.04795    0.00144    0.01012   -0.00197 
S1    5    1.103830    0.305336    0.166746    11.00000    0.03904    0.03486 = 
         0.05550   -0.00669    0.00833    0.00125 
S2    5    0.379755    0.589178   -0.187055    11.00000    0.05472    0.09911 = 
         0.04869   -0.01465    0.00103    0.01828 
C1    1    1.100616    0.454454    0.199169    11.00000    0.03793    0.03473 = 
         0.04131    0.00252    0.01072    0.00031 
C2    1    0.855872    0.581480    0.093058    11.00000    0.04216    0.03327 = 
         0.04060    0.00342    0.00970   -0.00012 
C3    1    0.763837    0.562395    0.024361    11.00000    0.04180    0.03333 = 
         0.03938    0.00368    0.00480   -0.00142 
C4    1    0.776674    0.521613   -0.040349    11.00000    0.04203    0.04820 = 
         0.04246    0.01206    0.01025    0.00341 
AFIX  43 
H4    2    0.843285    0.504546   -0.040622    11.00000   -1.20000 
AFIX   0 
C5    1    0.691133    0.506064   -0.104609    11.00000    0.05084    0.05322 = 
         0.03713    0.00643    0.00969    0.00002 
AFIX  43 
H5    2    0.700307    0.475232   -0.147180    11.00000   -1.20000 
AFIX   0 
C6    1    0.591559    0.536390   -0.105712    11.00000    0.04519    0.04372 = 
         0.04185    0.00993    0.00880   -0.00092 
C7    1    0.578920    0.581601   -0.041892    11.00000    0.03904    0.06130 = 
         0.04773    0.00377    0.01066    0.00156 
AFIX  43 
H7    2    0.512849    0.604049   -0.042437    11.00000   -1.20000 
AFIX   0 
C8    1    0.664715    0.593594    0.023092    11.00000    0.04815    0.05497 = 
         0.04023    0.00047    0.00933    0.00110 
AFIX  43 
H8    2    0.655484    0.622748    0.065973    11.00000   -1.20000 
AFIX   0 
C9    1    0.502247    0.520594   -0.175329    11.00000    0.04648    0.05064 = 
         0.04158    0.00466    0.00592   -0.00249 
C10   1    0.411084    0.457010   -0.288840    11.00000    0.05154    0.05594 = 
         0.04342    0.00277    0.00852   -0.00607 
C11   1    0.390233    0.394234   -0.356105    11.00000    0.07550    0.07824 = 
         0.05690   -0.01339    0.01663   -0.00100 
AFIX  43 
H11   2    0.442274    0.348329   -0.365807    11.00000   -1.20000 
AFIX   0 
C12   1    0.291478    0.401234   -0.407918    11.00000    0.08307    0.09550 = 
         0.04850   -0.01508    0.00810   -0.01412 
AFIX  43 
H12   2    0.276430    0.358694   -0.452805    11.00000   -1.20000 
AFIX   0 
C13   1    0.214146    0.470693   -0.394218    11.00000    0.06157    0.10328 = 
         0.04825   -0.00100    0.00214   -0.00857 
AFIX  43 
H13   2    0.148215    0.475586   -0.430508    11.00000   -1.20000 
AFIX   0 
C14   1    0.232854    0.532510   -0.328110    11.00000    0.05650    0.10377 = 
         0.05480   -0.00926    0.00442    0.01150 
AFIX  43 
H14   2    0.180517    0.578616   -0.318909    11.00000   -1.20000 
AFIX   0 
C15   1    0.332290    0.524164   -0.275347    11.00000    0.05962    0.06944 = 
         0.03966   -0.00309    0.00528   -0.00066 
C16   1    0.862265    0.705978    0.133182    11.00000    0.05238    0.04209 = 
         0.06842   -0.00916    0.00291    0.01018 
AFIX 137 
H16A  2    0.865792    0.689553    0.183000    11.00000   -1.50000 
H16B  2    0.801504    0.756388    0.108180    11.00000   -1.50000 
H16C  2    0.923586    0.751570    0.134012    11.00000   -1.50000 
AFIX   0 
C17   1    1.273213    0.452236    0.301168    11.00000    0.03314    0.04129 = 
         0.05378   -0.00532    0.00525   -0.00070 
C18   1    1.303931    0.495303    0.373183    11.00000    0.04759    0.07909 = 
         0.07038   -0.02688    0.00286    0.00514 
AFIX  43 
H18   2    1.264930    0.557597    0.386159    11.00000   -1.20000 
AFIX   0 
C19   1    1.391732    0.446681    0.425745    11.00000    0.05487    0.11753 = 
         0.06395   -0.02431   -0.01031   -0.00408 
AFIX  43 
H19   2    1.411997    0.475341    0.474397    11.00000   -1.20000 
AFIX   0 
C20   1    1.450023    0.354928    0.406182    11.00000    0.05057    0.08195 = 
         0.08342    0.00140   -0.01275    0.01012 
AFIX  43 
H20   2    1.509714    0.321556    0.441552    11.00000   -1.20000 
AFIX   0 
C21   1    1.419541    0.313732    0.334867    11.00000    0.04477    0.05013 = 
         0.08754    0.00141    0.01131    0.00990 
AFIX  43 
H21   2    1.459414    0.252650    0.321806    11.00000   -1.20000 
AFIX   0 
C22   1    1.331306    0.360331    0.281842    11.00000    0.04489    0.04734 = 
         0.05989   -0.00057    0.01107    0.00408 
AFIX  43 
H22   2    1.310877    0.330348    0.233446    11.00000   -1.20000 
AFIX   0 
C23   1    0.928224    0.102181    0.091719    11.00000    0.05177    0.04822 = 
         0.05082   -0.00140    0.01105   -0.00663 
C24   1    0.770203    0.270785    0.042287    11.00000    0.05940    0.03602 = 
         0.05569    0.00517    0.00462   -0.01075 
C25   1    0.944699    0.286921    0.001400    11.00000    0.07996    0.03895 = 
         0.04785   -0.00555    0.01284   -0.00061 
H2    2    1.014630    0.600527    0.183649    11.00000    0.03790 
H1    2    1.169327    0.575773    0.259016    11.00000    0.03168 
HKLF 4 
  
REM  test12_0m in P2(1)/c 
REM R1 =  0.0285 for    4117 Fo > 4sig(Fo)  and  0.0303 for all    4371 data 
REM    334 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0457      2.6937 
  
REM Instructions for potential hydrogen bonds 
HTAB C14 Cl1_$1 
HTAB C22 S1 
HTAB N2 Cl1_$2 
HTAB N1 Cl1_$2 
  
REM Highest difference peak  1.164,  deepest hole -1.928,  1-sigma level  0.092 
Q1    1   0.9197  0.1899  0.0949  11.00000  0.05    1.16 
Q2    1   0.9193  0.3793  0.0963  11.00000  0.05    1.04 
Q3    1   0.9388  0.3357  0.0420  11.00000  0.05    0.62 
Q4    1   0.9937  0.2281  0.1223  11.00000  0.05    0.59 
Q5    1   0.8486  0.3371  0.0662  11.00000  0.05    0.58 
Q6    1   0.9361  0.2279  0.0489  11.00000  0.05    0.57 
Q7    1   0.8956  0.3445  0.1478  11.00000  0.05    0.55 
Q8    1   0.8358  0.2217  0.0649  11.00000  0.05    0.52 
Q9    1   1.0127  0.3162  0.1365  11.00000  0.05    0.47 
Q10   1   0.8962  0.2334  0.1447  11.00000  0.05    0.46 
Q11   1   0.5213  0.3640 -0.2450  11.00000  0.05    0.43 
Q12   1   1.3427  0.5588  0.3514  11.00000  0.05    0.38 
Q13   1   0.4070  0.6558 -0.2143  11.00000  0.05    0.36 
Q14   1   1.4243  0.5098  0.3929  11.00000  0.05    0.34 
Q15   1   0.8484  0.1420  0.0379  11.00000  0.05    0.32 
Q16   1   0.8905  0.3821  0.2178  11.00000  0.05    0.29 
Q17   1   0.8837  0.0832  0.0600  11.00000  0.05    0.29 
Q18   1   0.8426  0.6266  0.1131  11.00000  0.05    0.27 
Q19   1   1.2355  0.2137  0.2174  11.00000  0.05    0.26 
Q20   1   1.0986  0.3895  0.1597  11.00000  0.05    0.25 
;
_shelx_res_checksum              60095
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1828607'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.75 H3.50 Cl0.25 N O0.75 Re0.25 S0.50'
_chemical_formula_weight         158.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.658(3)
_cell_length_b                   8.649(3)
_cell_length_c                   16.281(11)
_cell_angle_alpha                90.16(3)
_cell_angle_beta                 97.44(4)
_cell_angle_gamma                99.22(2)
_cell_volume                     1055.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    841
_cell_measurement_theta_min      30.63
_cell_measurement_theta_max      67.63

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    14.539
_shelx_estimated_absorpt_T_min   0.401
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5105
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16299
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.738
_diffrn_reflns_theta_max         68.438
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             3714
_reflns_number_gt                3496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+0.1241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3714
_refine_ls_number_parameters     272
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.36991(2) 1.25122(2) 0.14419(2) 0.02878(7) Uani 1 1 d . . . . .
Cl1 Cl 0.36280(10) 1.14823(9) -0.00056(5) 0.03761(17) Uani 1 1 d . . . . .
S1 S 0.11914(11) 1.38234(9) 0.08966(6) 0.04060(19) Uani 1 1 d . . . . .
N3 N 0.1404(3) 1.0550(3) 0.14455(15) 0.0284(5) Uani 1 1 d . . . . .
O20 O 0.6943(3) 1.0953(3) 0.20778(17) 0.0505(6) Uani 1 1 d . . . . .
N2 N -0.0136(3) 1.0784(3) 0.09305(16) 0.0322(5) Uani 1 1 d . . . . .
H2 H -0.0946 0.9990 0.0779 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5697(5) 1.1456(4) 0.1845(2) 0.0353(7) Uani 1 1 d . . . . .
O21 O 0.6587(4) 1.5229(3) 0.1140(2) 0.0646(8) Uani 1 1 d . . . . .
C2 C 0.1336(4) 0.9198(4) 0.17836(19) 0.0322(6) Uani 1 1 d . . . . .
C21 C 0.5494(5) 1.4239(4) 0.1264(2) 0.0383(7) Uani 1 1 d . . . . .
C3 C 0.2911(4) 0.8886(4) 0.23535(19) 0.0334(6) Uani 1 1 d . . . . .
C1 C -0.0389(4) 1.2216(4) 0.06655(19) 0.0319(6) Uani 1 1 d . . . . .
C5 C 0.4778(5) 0.9316(4) 0.3661(2) 0.0410(7) Uani 1 1 d . . . . .
H5 H 0.5055 0.9824 0.4177 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5830(5) 0.8239(4) 0.3435(2) 0.0365(7) Uani 1 1 d . . . . .
C4 C 0.3338(5) 0.9626(4) 0.3124(2) 0.0398(7) Uani 1 1 d . . . . .
H4 H 0.2648 1.0340 0.3281 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0225(5) 0.7913(4) 0.1663(2) 0.0456(8) Uani 1 1 d . . . . .
H16A H -0.1268 0.8300 0.1791 0.068 Uiso 1 1 calc R U . . .
H16B H 0.0001 0.7069 0.2022 0.068 Uiso 1 1 calc R U . . .
H16C H -0.0415 0.7541 0.1097 0.068 Uiso 1 1 calc R U . . .
S2 S 0.76251(17) 0.83733(17) 0.50415(6) 0.0690(3) Uani 1 1 d . . . . .
O22 O 0.3545(5) 1.3769(4) 0.31765(18) 0.0608(7) Uani 1 1 d . . . . .
N1 N -0.1924(4) 1.2317(4) 0.02166(18) 0.0424(6) Uani 1 1 d . . . . .
H1A H -0.2711 1.1491 0.0105 0.051 Uiso 1 1 calc R U . . .
H1B H -0.2140 1.3210 0.0035 0.051 Uiso 1 1 calc R U . . .
N4 N 0.8678(4) 0.7283(4) 0.3742(2) 0.0485(7) Uani 1 1 d . . . . .
C7 C 0.5377(5) 0.7472(4) 0.2672(2) 0.0413(8) Uani 1 1 d . . . . .
H7 H 0.6056 0.6747 0.2517 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3611(5) 1.3291(4) 0.2532(2) 0.0410(8) Uani 1 1 d . . . . .
C8 C 0.3926(5) 0.7776(4) 0.2138(2) 0.0408(7) Uani 1 1 d . . . . .
H8 H 0.3619 0.7239 0.1632 0.049 Uiso 1 1 calc R U . . .
C10 C 0.9961(5) 0.7130(5) 0.4408(3) 0.0516(9) Uani 1 1 d . U . . .
C9 C 0.7398(5) 0.7918(4) 0.3987(2) 0.0416(8) Uani 1 1 d . . . . .
C15 C 0.9627(6) 0.7659(5) 0.5174(3) 0.0572(10) Uani 1 1 d . U . . .
C11 C 1.1514(7) 0.6471(6) 0.4370(4) 0.0755(14) Uani 1 1 d . U . . .
H11 H 1.1762 0.6086 0.3871 0.091 Uiso 1 1 calc R U . . .
C13 C 1.2291(8) 0.6947(7) 0.5845(4) 0.0902(17) Uani 1 1 d . U . . .
H13 H 1.3086 0.6874 0.6321 0.108 Uiso 1 1 calc R U . . .
C12 C 1.2663(7) 0.6412(7) 0.5095(5) 0.0878(17) Uani 1 1 d . U . . .
H12 H 1.3709 0.6004 0.5078 0.105 Uiso 1 1 calc R U . . .
C14 C 1.0786(8) 0.7579(7) 0.5905(4) 0.0857(16) Uani 1 1 d . U . . .
H14 H 1.0543 0.7940 0.6410 0.103 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.02364(10) 0.02765(9) 0.03270(9) 0.00137(5) -0.00159(5) 0.00138(5)
Cl1 0.0304(4) 0.0437(4) 0.0362(4) -0.0033(3) -0.0009(3) 0.0026(3)
S1 0.0318(4) 0.0309(4) 0.0566(5) 0.0032(3) -0.0064(3) 0.0073(3)
N3 0.0195(12) 0.0314(12) 0.0325(13) 0.0006(10) 0.0002(9) 0.0014(9)
O20 0.0333(14) 0.0615(16) 0.0582(16) 0.0148(13) 0.0015(11) 0.0156(12)
N2 0.0203(13) 0.0345(13) 0.0389(14) 0.0005(11) -0.0038(10) 0.0019(10)
C20 0.0325(19) 0.0358(16) 0.0351(16) 0.0002(13) 0.0057(13) -0.0029(13)
O21 0.0602(19) 0.0421(15) 0.085(2) 0.0012(14) 0.0185(16) -0.0168(14)
C2 0.0299(17) 0.0340(16) 0.0310(15) 0.0037(12) 0.0020(12) 0.0016(12)
C21 0.0366(19) 0.0341(17) 0.0425(18) -0.0002(13) 0.0014(14) 0.0033(14)
C3 0.0311(17) 0.0333(15) 0.0332(15) 0.0058(12) 0.0013(12) 0.0001(12)
C1 0.0252(16) 0.0380(16) 0.0332(15) 0.0007(12) 0.0022(12) 0.0081(12)
C5 0.044(2) 0.051(2) 0.0295(16) -0.0019(14) 0.0001(13) 0.0134(15)
C6 0.0350(18) 0.0383(17) 0.0349(16) 0.0053(13) -0.0004(13) 0.0066(13)
C4 0.043(2) 0.0433(18) 0.0358(17) 0.0028(13) 0.0034(14) 0.0154(15)
C16 0.0370(19) 0.0401(18) 0.052(2) 0.0099(15) -0.0057(15) -0.0072(15)
S2 0.0654(7) 0.1044(9) 0.0405(5) -0.0093(5) -0.0124(4) 0.0391(7)
O22 0.074(2) 0.0661(18) 0.0422(16) -0.0117(13) 0.0058(13) 0.0138(15)
N1 0.0341(16) 0.0449(16) 0.0459(16) 0.0055(13) -0.0049(12) 0.0074(12)
N4 0.0412(18) 0.0538(18) 0.0504(18) 0.0094(14) 0.0003(13) 0.0118(14)
C7 0.043(2) 0.0393(17) 0.0423(18) -0.0029(14) -0.0013(14) 0.0145(15)
C22 0.0343(19) 0.0364(17) 0.051(2) 0.0066(15) 0.0015(14) 0.0049(13)
C8 0.043(2) 0.0401(17) 0.0371(17) -0.0071(14) -0.0056(14) 0.0096(14)
C10 0.034(2) 0.051(2) 0.067(2) 0.0148(18) -0.0010(17) 0.0036(16)
C9 0.042(2) 0.0419(18) 0.0404(18) 0.0063(14) 0.0025(14) 0.0075(15)
C15 0.046(2) 0.065(3) 0.056(2) 0.0039(19) -0.0133(17) 0.0105(19)
C11 0.051(3) 0.080(3) 0.102(4) 0.030(3) 0.014(2) 0.026(2)
C13 0.057(3) 0.091(4) 0.109(4) 0.022(3) -0.039(3) 0.009(3)
C12 0.034(2) 0.081(4) 0.146(5) 0.048(3) -0.007(3) 0.016(2)
C14 0.079(4) 0.088(4) 0.080(3) -0.002(3) -0.036(3) 0.021(3)

_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 C22 1.909(4) . ?
Re1 C21 1.910(3) . ?
Re1 C20 1.949(4) . ?
Re1 N3 2.240(3) . ?
Re1 S1 2.4544(12) . ?
Re1 Cl1 2.5080(17) . ?
S1 C1 1.697(3) . ?
N3 C2 1.290(4) . ?
N3 N2 1.399(4) . ?
O20 C20 1.133(4) . ?
N2 C1 1.347(4) . ?
O21 C21 1.136(4) . ?
C2 C3 1.485(4) . ?
C2 C16 1.489(5) . ?
C3 C4 1.383(5) . ?
C3 C8 1.398(5) . ?
C1 N1 1.317(4) . ?
C5 C4 1.378(5) . ?
C5 C6 1.402(5) . ?
C6 C7 1.384(5) . ?
C6 C9 1.469(5) . ?
S2 C15 1.731(5) . ?
S2 C9 1.740(4) . ?
O22 C22 1.137(5) . ?
N4 C9 1.302(5) . ?
N4 C10 1.388(5) . ?
C7 C8 1.380(5) . ?
C10 C15 1.394(7) . ?
C10 C11 1.407(7) . ?
C15 C14 1.399(6) . ?
C11 C12 1.384(8) . ?
C13 C14 1.366(9) . ?
C13 C12 1.384(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Re1 C21 90.90(15) . . ?
C22 Re1 C20 91.14(15) . . ?
C21 Re1 C20 85.03(14) . . ?
C22 Re1 N3 95.78(13) . . ?
C21 Re1 N3 170.95(12) . . ?
C20 Re1 N3 100.89(12) . . ?
C22 Re1 S1 90.39(11) . . ?
C21 Re1 S1 94.77(11) . . ?
C20 Re1 S1 178.46(9) . . ?
N3 Re1 S1 79.13(8) . . ?
C22 Re1 Cl1 176.77(11) . . ?
C21 Re1 Cl1 91.06(11) . . ?
C20 Re1 Cl1 91.60(10) . . ?
N3 Re1 Cl1 82.01(8) . . ?
S1 Re1 Cl1 86.88(5) . . ?
C1 S1 Re1 98.82(11) . . ?
C2 N3 N2 115.6(2) . . ?
C2 N3 Re1 130.2(2) . . ?
N2 N3 Re1 113.85(18) . . ?
C1 N2 N3 121.9(3) . . ?
O20 C20 Re1 174.6(3) . . ?
N3 C2 C3 118.4(3) . . ?
N3 C2 C16 125.1(3) . . ?
C3 C2 C16 116.5(3) . . ?
O21 C21 Re1 177.4(3) . . ?
C4 C3 C8 119.0(3) . . ?
C4 C3 C2 120.4(3) . . ?
C8 C3 C2 120.5(3) . . ?
N1 C1 N2 117.0(3) . . ?
N1 C1 S1 121.1(3) . . ?
N2 C1 S1 121.8(2) . . ?
C4 C5 C6 120.4(3) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 C9 119.6(3) . . ?
C5 C6 C9 121.5(3) . . ?
C5 C4 C3 120.6(3) . . ?
C15 S2 C9 89.4(2) . . ?
C9 N4 C10 110.3(3) . . ?
C8 C7 C6 120.5(3) . . ?
O22 C22 Re1 179.1(3) . . ?
C7 C8 C3 120.6(3) . . ?
N4 C10 C15 115.7(4) . . ?
N4 C10 C11 125.5(5) . . ?
C15 C10 C11 118.8(4) . . ?
N4 C9 C6 124.0(3) . . ?
N4 C9 S2 115.7(3) . . ?
C6 C9 S2 120.2(3) . . ?
C10 C15 C14 122.6(5) . . ?
C10 C15 S2 109.0(3) . . ?
C14 C15 S2 128.5(4) . . ?
C12 C11 C10 118.1(6) . . ?
C14 C13 C12 121.7(5) . . ?
C13 C12 C11 121.6(5) . . ?
C13 C14 C15 117.2(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B S1 0.86 3.02 3.799(3) 151.7 2_585
N1 H1A Cl1 0.86 2.55 3.335(3) 151.5 2_575
N1 H1A Cl1 0.86 2.78 3.338(3) 123.6 1_455
C16 H16C Cl1 0.96 3.08 3.601(4) 115.9 2_575
N2 H2 Cl1 0.86 2.43 3.243(3) 157.9 2_575

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-3

_shelx_res_file                  
; 
TITL ev141090_2_0m in P-1 
CELL 1.54178   7.65830   8.64850  16.28050  90.1557  97.4386  99.2232 
ZERR    8.00   0.00310   0.00310   0.01080   0.0344   0.0367   0.0198 
LATT 1 
SFAC C  H  N  O  S  Re Cl 
UNIT 38 28 8 6 4 2 2 
L.S. 10 
ACTA 
BOND 
FMAP 2 
PLAN 20 
SIZE 0.037 0.049 0.077 
DELU C10 C11 C12 C13 C14 C15 
HTAB N1 S1_$3 
EQIV $3 -x, -y+3, -z 
HTAB N1 Cl1_$1 
HTAB N1 Cl1_$2 
EQIV $2 x-1, y, z 
HTAB C16 Cl1_$1 
HTAB N2 Cl1_$1 
EQIV $1 -x, -y+2, -z 
TEMP 23.000 
WGHT    0.037400    0.124100 
FVAR       0.10606 
MOLE 1 
RE1   6    0.369905    1.251224    0.144193    11.00000    0.02364    0.02765 = 
         0.03270    0.00137   -0.00159    0.00138 
CL1   7    0.362800    1.148228   -0.000561    11.00000    0.03042    0.04365 = 
         0.03619   -0.00330   -0.00091    0.00259 
S1    5    0.119143    1.382342    0.089658    11.00000    0.03180    0.03093 = 
         0.05655    0.00322   -0.00640    0.00725 
N3    3    0.140436    1.054959    0.144553    11.00000    0.01948    0.03143 = 
         0.03250    0.00063    0.00016    0.00144 
O20   4    0.694337    1.095315    0.207777    11.00000    0.03328    0.06147 = 
         0.05818    0.01476    0.00149    0.01556 
N2    3   -0.013623    1.078365    0.093046    11.00000    0.02029    0.03445 = 
         0.03892    0.00045   -0.00376    0.00193 
AFIX  43 
H2    2   -0.094584    0.999008    0.077852    11.00000   -1.20000 
AFIX   0 
C20   1    0.569744    1.145556    0.184452    11.00000    0.03253    0.03578 = 
         0.03514    0.00023    0.00573   -0.00288 
O21   4    0.658692    1.522874    0.113956    11.00000    0.06023    0.04209 = 
         0.08543    0.00124    0.01854   -0.01678 
C2    1    0.133646    0.919810    0.178358    11.00000    0.02988    0.03399 = 
         0.03103    0.00374    0.00197    0.00156 
C21   1    0.549417    1.423855    0.126449    11.00000    0.03657    0.03409 = 
         0.04246   -0.00025    0.00137    0.00329 
C3    1    0.291115    0.888613    0.235352    11.00000    0.03111    0.03334 = 
         0.03317    0.00584    0.00128    0.00010 
C1    1   -0.038893    1.221554    0.066545    11.00000    0.02519    0.03799 = 
         0.03316    0.00066    0.00215    0.00809 
C5    1    0.477844    0.931599    0.366119    11.00000    0.04360    0.05058 = 
         0.02946   -0.00186    0.00012    0.01338 
AFIX  43 
H5    2    0.505450    0.982397    0.417690    11.00000   -1.20000 
AFIX   0 
C6    1    0.582968    0.823930    0.343513    11.00000    0.03501    0.03834 = 
         0.03492    0.00530   -0.00038    0.00658 
C4    1    0.333838    0.962628    0.312386    11.00000    0.04256    0.04329 = 
         0.03575    0.00281    0.00340    0.01535 
AFIX  43 
H4    2    0.264776    1.034000    0.328087    11.00000   -1.20000 
AFIX   0 
C16   1   -0.022515    0.791313    0.166257    11.00000    0.03698    0.04006 = 
         0.05240    0.00987   -0.00567   -0.00718 
AFIX 137 
H16A  2   -0.126771    0.830032    0.179072    11.00000   -1.50000 
H16B  2    0.000050    0.706929    0.202208    11.00000   -1.50000 
H16C  2   -0.041536    0.754109    0.109687    11.00000   -1.50000 
AFIX   0 
S2    5    0.762506    0.837330    0.504155    11.00000    0.06537    0.10443 = 
         0.04051   -0.00930   -0.01239    0.03912 
O22   4    0.354526    1.376877    0.317654    11.00000    0.07444    0.06613 = 
         0.04216   -0.01168    0.00584    0.01380 
N1    3   -0.192433    1.231727    0.021663    11.00000    0.03409    0.04491 = 
         0.04594    0.00548   -0.00491    0.00737 
AFIX  93 
H1A   2   -0.271149    1.149126    0.010515    11.00000   -1.20000 
H1B   2   -0.213953    1.320970    0.003512    11.00000   -1.20000 
AFIX   0 
N4    3    0.867800    0.728262    0.374232    11.00000    0.04115    0.05376 = 
         0.05037    0.00945    0.00033    0.01182 
C7    1    0.537684    0.747229    0.267171    11.00000    0.04296    0.03927 = 
         0.04233   -0.00293   -0.00134    0.01446 
AFIX  43 
H7    2    0.605564    0.674677    0.251709    11.00000   -1.20000 
AFIX   0 
C22   1    0.361060    1.329101    0.253155    11.00000    0.03433    0.03640 = 
         0.05101    0.00656    0.00145    0.00488 
C8    1    0.392551    0.777635    0.213841    11.00000    0.04311    0.04008 = 
         0.03711   -0.00706   -0.00563    0.00963 
AFIX  43 
H8    2    0.361933    0.723865    0.163160    11.00000   -1.20000 
AFIX   0 
C10   1    0.996147    0.713035    0.440847    11.00000    0.03405    0.05054 = 
         0.06704    0.01485   -0.00099    0.00357 
C9    1    0.739813    0.791812    0.398719    11.00000    0.04200    0.04190 = 
         0.04042    0.00630    0.00248    0.00747 
C15   1    0.962680    0.765932    0.517354    11.00000    0.04619    0.06469 = 
         0.05593    0.00395   -0.01333    0.01054 
C11   1    1.151409    0.647124    0.436990    11.00000    0.05133    0.07976 = 
         0.10169    0.02963    0.01396    0.02623 
AFIX  43 
H11   2    1.176182    0.608598    0.387120    11.00000   -1.20000 
AFIX   0 
C13   1    1.229127    0.694680    0.584548    11.00000    0.05692    0.09086 = 
         0.10869    0.02168   -0.03891    0.00891 
AFIX  43 
H13   2    1.308601    0.687402    0.632127    11.00000   -1.20000 
AFIX   0 
C12   1    1.266280    0.641224    0.509514    11.00000    0.03354    0.08105 = 
         0.14639    0.04781   -0.00688    0.01585 
AFIX  43 
H12   2    1.370949    0.600355    0.507782    11.00000   -1.20000 
AFIX   0 
C14   1    1.078636    0.757864    0.590461    11.00000    0.07903    0.08850 = 
         0.07973   -0.00180   -0.03582    0.02133 
AFIX  43 
H14   2    1.054315    0.793981    0.640953    11.00000   -1.20000 
AFIX   0 
HKLF 4 
 
REM  ev141090_2_0m in P-1 
REM R1 =  0.0211 for    3496 Fo > 4sig(Fo)  and  0.0229 for all    3714 data 
REM    272 parameters refined using     12 restraints 
 
END 
 
WGHT      0.0374      0.1240 
 
REM Highest difference peak  0.962,  deepest hole -0.651,  1-sigma level  0.092 
Q1    1   0.4124  1.1480  0.1534  11.00000  0.05    0.96 
Q2    1   1.1097  0.7454  0.4355  11.00000  0.05    0.84 
Q3    1   0.3545  1.3508  0.1585  11.00000  0.05    0.81 
Q4    1   0.3132  1.2909  0.1938  11.00000  0.05    0.69 
Q5    1   0.2627  1.1786  0.1165  11.00000  0.05    0.64 
Q6    1   0.4865  1.3152  0.1785  11.00000  0.05    0.63 
Q7    1   0.4780  1.2464  0.1995  11.00000  0.05    0.54 
Q8    1   0.2759  1.3083  0.1018  11.00000  0.05    0.53 
Q9    1   0.4654  1.3105  0.1093  11.00000  0.05    0.48 
Q10   1   0.8363  0.8716  0.4764  11.00000  0.05    0.45 
Q11   1   0.9137  0.6710  0.3432  11.00000  0.05    0.33 
Q12   1   0.4038  1.0786  0.0379  11.00000  0.05    0.30 
Q13   1   0.4104  1.1237 -0.0394  11.00000  0.05    0.30 
Q14   1   0.7157  0.7498  0.4847  11.00000  0.05    0.29 
Q15   1   0.5252  0.7558  0.3050  11.00000  0.05    0.29 
Q16   1   0.1006  0.9932  0.1761  11.00000  0.05    0.28 
Q17   1  -0.0383  0.7909  0.2205  11.00000  0.05    0.27 
Q18   1   1.0083  0.7690  0.4780  11.00000  0.05    0.27 
Q19   1   1.2206  0.6357  0.5355  11.00000  0.05    0.27 
Q20   1   0.0411  0.8684  0.1755  11.00000  0.05    0.27 
;
_shelx_res_checksum              24693
####################################################################### 
# 
# 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_5c
_database_code_depnum_ccdc_archive 'CCDC 1828614'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H30 Br0 N8 O6 Re2 S4'
_chemical_formula_weight         1219.36

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'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           ?

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

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

_cell_length_a                   10.2951(8)
_cell_length_b                   16.0225(16)
_cell_length_c                   13.4259(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.251(6)
_cell_angle_gamma                90
_cell_volume                     2146.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11924
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      29.36

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.885
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17510
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.380
_diffrn_reflns_theta_max         29.334
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5780
_reflns_number_gt                3640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5780
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_restrained_S_all      0.907
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.66970(3) 1.03836(2) 0.07678(2) 0.03483(9) Uani 1 1 d . . . . .
S1 S 0.50044(18) 1.07770(11) -0.08067(13) 0.0361(4) Uani 1 1 d . . . . .
N3 N 0.7285(6) 0.9590(4) -0.0394(4) 0.0361(11) Uani 1 1 d . . . . .
N2 N 0.6820(6) 0.9792(4) -0.1450(4) 0.0390(13) Uani 1 1 d . . . . .
O22 O 0.5590(8) 1.1588(4) 0.2120(5) 0.072(2) Uani 1 1 d . . . . .
O20 O 0.8679(6) 1.1771(4) 0.0613(6) 0.0691(18) Uani 1 1 d . . . . .
C1 C 0.5820(7) 1.0299(4) -0.1685(5) 0.0363(14) Uani 1 1 d . . . . .
C20 C 0.7961(8) 1.1245(5) 0.0661(6) 0.0457(18) Uani 1 1 d . . . . .
C21 C 0.7868(8) 0.9976(5) 0.2021(6) 0.0454(17) Uani 1 1 d . . . . .
N1 N 0.5292(7) 1.0476(4) -0.2675(4) 0.0455(14) Uani 1 1 d . . . . .
H1 H 0.4716 1.0873 -0.2836 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6000(8) 1.1129(5) 0.1613(6) 0.0460(18) Uani 1 1 d . . . . .
C8 C 1.0037(9) 0.9014(5) 0.1169(6) 0.0485(18) Uani 1 1 d . . . . .
H8 H 1.0321 0.9456 0.0826 0.058 Uiso 1 1 calc R U . . .
C2 C 0.8005(7) 0.8909(5) -0.0272(6) 0.0409(16) Uani 1 1 d . . . . .
C3 C 0.8792(7) 0.8659(4) 0.0772(6) 0.0394(15) Uani 1 1 d . . . . .
C16 C 0.8153(9) 0.8391(5) -0.1163(7) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.7283 0.8261 -0.1589 0.084 Uiso 1 1 calc R U . . .
H16B H 0.8617 0.7884 -0.0916 0.084 Uiso 1 1 calc R U . . .
H16C H 0.8655 0.8697 -0.1558 0.084 Uiso 1 1 calc R U . . .
C6 C 1.0489(8) 0.8034(5) 0.2570(6) 0.0438(17) Uani 1 1 d . . . . .
C5 C 0.9227(9) 0.7689(5) 0.2181(7) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.8940 0.7253 0.2531 0.062 Uiso 1 1 calc R U . . .
C4 C 0.8389(8) 0.7984(5) 0.1276(6) 0.0460(18) Uani 1 1 d . . . . .
H4 H 0.7562 0.7733 0.1009 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5678(10) 1.0009(6) -0.3482(6) 0.060(2) Uani 1 1 d . . . . .
H17A H 0.6621 1.0077 -0.3420 0.090 Uiso 1 1 calc R U . . .
H17B H 0.5187 1.0212 -0.4140 0.090 Uiso 1 1 calc R U . . .
H17C H 0.5481 0.9428 -0.3420 0.090 Uiso 1 1 calc R U . . .
C7 C 1.0857(8) 0.8719(5) 0.2065(6) 0.0504(19) Uani 1 1 d . . . . .
H7 H 1.1672 0.8981 0.2339 0.061 Uiso 1 1 calc R U . . .
C9 C 1.1401(8) 0.7653(5) 0.3458(6) 0.0453(17) Uani 1 1 d . . . . .
S2 S 1.2605(3) 0.82715(15) 0.43101(19) 0.0674(7) Uani 1 1 d . . . . .
N4 N 1.1471(7) 0.6861(4) 0.3677(5) 0.0481(16) Uani 1 1 d . . . . .
C10 C 1.2498(9) 0.6691(5) 0.4529(6) 0.0506(19) Uani 1 1 d . . . . .
C15 C 1.3263(10) 0.7376(6) 0.4981(6) 0.061(2) Uani 1 1 d . . . . .
O21 O 0.8497(7) 0.9751(4) 0.2805(4) 0.0665(17) Uani 1 1 d . . . . .
C11 C 1.2886(10) 0.5899(6) 0.4935(7) 0.066(3) Uani 1 1 d . . . . .
H11 H 1.2412 0.5428 0.4643 0.080 Uiso 1 1 calc R U . . .
C12 C 1.3950(12) 0.5818(7) 0.5751(8) 0.081(3) Uani 1 1 d . . . . .
H12 H 1.4196 0.5291 0.6021 0.097 Uiso 1 1 calc R U . . .
C14 C 1.4368(12) 0.7305(7) 0.5819(8) 0.084(3) Uani 1 1 d . . . . .
H14 H 1.4860 0.7770 0.6106 0.101 Uiso 1 1 calc R U . . .
C13 C 1.4695(13) 0.6518(8) 0.6201(8) 0.096(4) Uani 1 1 d . . . . .
H13 H 1.5419 0.6446 0.6765 0.115 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.03076(13) 0.03591(13) 0.03554(13) -0.00476(14) 0.00382(9) -0.00088(15)
S1 0.0345(9) 0.0340(8) 0.0385(9) -0.0027(7) 0.0062(7) 0.0016(7)
N3 0.034(3) 0.037(3) 0.038(3) -0.002(3) 0.010(2) 0.001(3)
N2 0.037(3) 0.041(3) 0.038(3) -0.003(2) 0.007(2) 0.000(3)
O22 0.089(5) 0.055(4) 0.083(5) -0.033(3) 0.042(4) -0.016(3)
O20 0.051(4) 0.061(4) 0.096(5) -0.011(4) 0.021(4) -0.027(3)
C1 0.034(3) 0.030(3) 0.045(3) -0.001(3) 0.008(3) -0.006(3)
C20 0.033(4) 0.055(5) 0.045(4) -0.002(3) 0.003(3) 0.006(4)
C21 0.042(4) 0.047(4) 0.046(4) -0.002(3) 0.009(3) -0.006(4)
N1 0.052(4) 0.045(3) 0.037(3) 0.001(3) 0.006(3) 0.006(3)
C22 0.054(5) 0.039(4) 0.044(4) -0.006(3) 0.011(4) -0.013(4)
C8 0.053(5) 0.039(4) 0.054(4) 0.011(3) 0.014(4) -0.001(4)
C2 0.036(4) 0.041(4) 0.048(4) -0.001(3) 0.014(3) -0.001(3)
C3 0.032(4) 0.035(4) 0.050(4) 0.000(3) 0.009(3) 0.004(3)
C16 0.047(5) 0.058(5) 0.058(5) -0.012(4) 0.004(4) 0.016(4)
C6 0.042(4) 0.040(4) 0.047(4) 0.002(3) 0.006(3) 0.006(3)
C5 0.048(5) 0.045(4) 0.063(5) 0.011(4) 0.014(4) 0.001(4)
C4 0.035(4) 0.041(4) 0.057(5) 0.005(3) 0.002(3) 0.001(3)
C17 0.077(7) 0.061(5) 0.042(4) -0.003(4) 0.016(4) -0.001(5)
C7 0.037(4) 0.057(5) 0.053(4) 0.012(4) 0.004(3) -0.010(4)
C9 0.046(4) 0.044(4) 0.044(4) 0.000(3) 0.005(3) 0.003(3)
S2 0.0812(17) 0.0486(12) 0.0578(13) -0.0031(10) -0.0108(12) -0.0016(12)
N4 0.052(4) 0.039(3) 0.047(4) 0.006(3) 0.002(3) 0.001(3)
C10 0.053(5) 0.055(5) 0.041(4) 0.004(3) 0.005(4) -0.001(4)
C15 0.074(6) 0.060(5) 0.039(4) -0.002(4) -0.006(4) 0.002(5)
O21 0.067(4) 0.078(5) 0.042(3) -0.002(3) -0.010(3) 0.011(3)
C11 0.071(7) 0.057(5) 0.061(5) 0.008(4) -0.004(5) 0.002(5)
C12 0.090(8) 0.076(7) 0.058(6) 0.018(5) -0.016(5) 0.007(6)
C14 0.093(9) 0.077(7) 0.063(6) -0.008(5) -0.022(6) 0.000(6)
C13 0.108(9) 0.091(8) 0.057(6) 0.012(6) -0.039(6) 0.005(7)

_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 C22 1.905(8) . ?
Re1 C20 1.926(9) . ?
Re1 C21 1.927(8) . ?
Re1 N3 2.209(5) . ?
Re1 S1 2.4676(18) . ?
Re1 S1 2.5640(18) 3_675 ?
S1 C1 1.780(7) . ?
S1 Re1 2.5641(18) 3_675 ?
N3 C2 1.306(9) . ?
N3 N2 1.419(8) . ?
N2 C1 1.289(9) . ?
O22 C22 1.151(9) . ?
O20 C20 1.134(10) . ?
C1 N1 1.337(9) . ?
C21 O21 1.150(9) . ?
N1 C17 1.451(10) . ?
C8 C7 1.372(11) . ?
C8 C3 1.384(11) . ?
C2 C16 1.494(10) . ?
C2 C3 1.491(10) . ?
C3 C4 1.392(10) . ?
C6 C7 1.390(11) . ?
C6 C5 1.391(11) . ?
C6 C9 1.458(10) . ?
C5 C4 1.388(11) . ?
C9 N4 1.301(9) . ?
C9 S2 1.770(8) . ?
S2 C15 1.740(9) . ?
N4 C10 1.380(10) . ?
C10 C15 1.399(12) . ?
C10 C11 1.401(12) . ?
C15 C14 1.393(13) . ?
C11 C12 1.352(13) . ?
C12 C13 1.408(15) . ?
C14 C13 1.371(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Re1 C20 87.5(3) . . ?
C22 Re1 C21 86.5(3) . . ?
C20 Re1 C21 91.1(3) . . ?
C22 Re1 N3 171.9(3) . . ?
C20 Re1 N3 93.0(3) . . ?
C21 Re1 N3 101.5(3) . . ?
C22 Re1 S1 93.4(3) . . ?
C20 Re1 S1 95.8(2) . . ?
C21 Re1 S1 173.1(2) . . ?
N3 Re1 S1 78.51(15) . . ?
C22 Re1 S1 94.8(2) . 3_675 ?
C20 Re1 S1 176.9(2) . 3_675 ?
C21 Re1 S1 91.1(2) . 3_675 ?
N3 Re1 S1 84.49(15) . 3_675 ?
S1 Re1 S1 82.00(6) . 3_675 ?
C1 S1 Re1 96.2(2) . . ?
C1 S1 Re1 97.9(2) . 3_675 ?
Re1 S1 Re1 98.00(6) . 3_675 ?
C2 N3 N2 110.9(6) . . ?
C2 N3 Re1 129.7(5) . . ?
N2 N3 Re1 119.4(4) . . ?
C1 N2 N3 116.2(6) . . ?
N2 C1 N1 118.8(6) . . ?
N2 C1 S1 126.0(6) . . ?
N1 C1 S1 115.1(5) . . ?
O20 C20 Re1 177.6(7) . . ?
O21 C21 Re1 175.0(7) . . ?
C1 N1 C17 121.0(7) . . ?
O22 C22 Re1 179.0(7) . . ?
C7 C8 C3 120.5(7) . . ?
N3 C2 C16 122.0(7) . . ?
N3 C2 C3 120.1(6) . . ?
C16 C2 C3 117.7(6) . . ?
C8 C3 C4 119.4(7) . . ?
C8 C3 C2 119.3(6) . . ?
C4 C3 C2 120.6(7) . . ?
C7 C6 C5 118.2(7) . . ?
C7 C6 C9 122.2(7) . . ?
C5 C6 C9 119.6(7) . . ?
C4 C5 C6 121.0(7) . . ?
C3 C4 C5 119.7(8) . . ?
C8 C7 C6 121.1(8) . . ?
N4 C9 C6 125.6(7) . . ?
N4 C9 S2 114.2(6) . . ?
C6 C9 S2 120.1(6) . . ?
C15 S2 C9 89.7(4) . . ?
C9 N4 C10 111.6(7) . . ?
N4 C10 C15 116.1(7) . . ?
N4 C10 C11 126.0(8) . . ?
C15 C10 C11 117.8(8) . . ?
C14 C15 C10 123.1(9) . . ?
C14 C15 S2 128.4(8) . . ?
C10 C15 S2 108.4(6) . . ?
C12 C11 C10 119.9(10) . . ?
C11 C12 C13 121.3(10) . . ?
C13 C14 C15 117.0(10) . . ?
C14 C13 C12 121.0(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N4 0.86 2.14 2.970(9) 161.2 2_655

_refine_diff_density_max         2.345
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.168

_shelxl_version_number           2013-3

_shelx_res_file                  
; 
TITL ap7 in P 21/a 
CELL   0.71073  10.2951  16.0225  13.4259  90.000 104.251  90.000 
ZERR     2       0.0008   0.0016   0.0011   0.000   0.006   0.000 
LATT 1 
SYMM   1/2-X,1/2+Y,-Z 
SFAC C  H  Br N  O  Re S 
UNIT 80 60 0 16 12 4 8 
L.S. 10 
BOND 
FMAP 2 
PLAN 20 
HTAB N1 N4_$1 
EQIV $1 -x+3/2, y+1/2, -z 
SIZE  0.0 0.0 0.0 
ACTA 
TEMP    20 
WGHT    0.044200 
FVAR       0.30950 
MOLE 1 
RE1   6    0.669701    1.038358    0.076782    11.00000    0.03076    0.03591 = 
         0.03554   -0.00476    0.00382   -0.00088 
S1    7    0.500445    1.077702   -0.080675    11.00000    0.03454    0.03396 = 
         0.03848   -0.00272    0.00620    0.00157 
N3    4    0.728483    0.958956   -0.039358    11.00000    0.03362    0.03746 = 
         0.03759   -0.00241    0.00952    0.00147 
N2    4    0.681976    0.979157   -0.145029    11.00000    0.03726    0.04053 = 
         0.03787   -0.00291    0.00669   -0.00004 
O22   5    0.559006    1.158829    0.211991    11.00000    0.08853    0.05523 = 
         0.08283   -0.03284    0.04213   -0.01645 
O20   5    0.867898    1.177137    0.061337    11.00000    0.05137    0.06085 = 
         0.09640   -0.01080    0.02056   -0.02661 
C1    1    0.581997    1.029923   -0.168472    11.00000    0.03357    0.02972 = 
         0.04491   -0.00102    0.00815   -0.00608 
C20   1    0.796084    1.124482    0.066125    11.00000    0.03349    0.05511 = 
         0.04508   -0.00171    0.00295    0.00637 
C21   1    0.786822    0.997563    0.202054    11.00000    0.04189    0.04747 = 
         0.04578   -0.00184    0.00905   -0.00650 
N1    4    0.529217    1.047601   -0.267493    11.00000    0.05176    0.04495 = 
         0.03711    0.00066    0.00607    0.00595 
AFIX  43 
H1    2    0.471563    1.087259   -0.283583    11.00000   -1.20000 
AFIX   0 
C22   1    0.599992    1.112878    0.161254    11.00000    0.05354    0.03946 = 
         0.04434   -0.00635    0.01086   -0.01264 
C8    1    1.003746    0.901400    0.116916    11.00000    0.05288    0.03919 = 
         0.05365    0.01107    0.01359   -0.00116 
AFIX  43 
H8    2    1.032090    0.945610    0.082633    11.00000   -1.20000 
AFIX   0 
C2    1    0.800504    0.890889   -0.027237    11.00000    0.03558    0.04126 = 
         0.04786   -0.00139    0.01405   -0.00063 
C3    1    0.879184    0.865857    0.077185    11.00000    0.03220    0.03518 = 
         0.05034    0.00029    0.00904    0.00368 
C16   1    0.815324    0.839142   -0.116335    11.00000    0.04729    0.05815 = 
         0.05817   -0.01181    0.00362    0.01620 
AFIX 137 
H16A  2    0.728265    0.826082   -0.158908    11.00000   -1.50000 
H16B  2    0.861712    0.788387   -0.091601    11.00000   -1.50000 
H16C  2    0.865521    0.869704   -0.155756    11.00000   -1.50000 
AFIX   0 
C6    1    1.048944    0.803428    0.257005    11.00000    0.04185    0.03963 = 
         0.04711    0.00242    0.00575    0.00581 
C5    1    0.922715    0.768890    0.218057    11.00000    0.04771    0.04502 = 
         0.06343    0.01134    0.01358    0.00095 
AFIX  43 
H5    2    0.894014    0.725327    0.253142    11.00000   -1.20000 
AFIX   0 
C4    1    0.838898    0.798419    0.127639    11.00000    0.03469    0.04130 = 
         0.05717    0.00453    0.00226    0.00093 
AFIX  43 
H4    2    0.756244    0.773270    0.100909    11.00000   -1.20000 
AFIX   0 
C17   1    0.567792    1.000855   -0.348192    11.00000    0.07682    0.06138 = 
         0.04236   -0.00322    0.01558   -0.00094 
AFIX 137 
H17A  2    0.662091    1.007681   -0.341991    11.00000   -1.50000 
H17B  2    0.518697    1.021154   -0.413981    11.00000   -1.50000 
H17C  2    0.548113    0.942795   -0.342010    11.00000   -1.50000 
AFIX   0 
C7    1    1.085691    0.871874    0.206510    11.00000    0.03717    0.05746 = 
         0.05295    0.01176    0.00394   -0.00991 
AFIX  43 
H7    2    1.167235    0.898117    0.233921    11.00000   -1.20000 
AFIX   0 
C9    1    1.140099    0.765262    0.345785    11.00000    0.04559    0.04366 = 
         0.04369    0.00035    0.00540    0.00340 
S2    7    1.260540    0.827153    0.431007    11.00000    0.08123    0.04855 = 
         0.05781   -0.00314   -0.01082   -0.00156 
N4    4    1.147112    0.686052    0.367665    11.00000    0.05249    0.03887 = 
         0.04747    0.00557    0.00170    0.00094 
C10   1    1.249816    0.669123    0.452881    11.00000    0.05309    0.05458 = 
         0.04057    0.00412    0.00493   -0.00058 
C15   1    1.326306    0.737617    0.498123    11.00000    0.07368    0.05986 = 
         0.03900   -0.00198   -0.00575    0.00190 
O21   5    0.849748    0.975082    0.280502    11.00000    0.06716    0.07848 = 
         0.04155   -0.00242   -0.01039    0.01136 
C11   1    1.288613    0.589855    0.493468    11.00000    0.07078    0.05673 = 
         0.06141    0.00795   -0.00359    0.00235 
AFIX  43 
H11   2    1.241224    0.542834    0.464304    11.00000   -1.20000 
AFIX   0 
C12   1    1.395047    0.581837    0.575094    11.00000    0.09009    0.07644 = 
         0.05803    0.01847   -0.01634    0.00706 
AFIX  43 
H12   2    1.419572    0.529063    0.602072    11.00000   -1.20000 
AFIX   0 
C14   1    1.436753    0.730491    0.581911    11.00000    0.09265    0.07651 = 
         0.06271   -0.00782   -0.02158    0.00038 
AFIX  43 
H14   2    1.486024    0.776991    0.610650    11.00000   -1.20000 
AFIX   0 
C13   1    1.469495    0.651834    0.620061    11.00000    0.10791    0.09100 = 
         0.05672    0.01166   -0.03886    0.00490 
AFIX  43 
H13   2    1.541932    0.644609    0.676461    11.00000   -1.20000 
AFIX   0 
HKLF  4 
 
REM  ap7 in P 21/a 
REM R1 =  0.0461 for    3640 Fo > 4sig(Fo)  and  0.0903 for all    5780 data 
REM    273 parameters refined using      0 restraints 
 
END 
 
WGHT      0.0438      0.0000 
 
REM Highest difference peak  2.345,  deepest hole -1.582,  1-sigma level  0.168 
Q1    1   0.6721  1.0394  0.0030  11.00000  0.05    2.35 
Q2    1   0.6700  1.0398  0.1525  11.00000  0.05    2.15 
Q3    1   0.6880  1.1064  0.0182  11.00000  0.05    0.72 
Q4    1   0.6845  0.9728  0.0163  11.00000  0.05    0.70 
Q5    1   0.5801  1.0788  0.1174  11.00000  0.05    0.64 
Q6    1   0.8379  0.6965 -0.0759  11.00000  0.05    0.63 
Q7    1   0.7587  1.0480  0.1645  11.00000  0.05    0.57 
Q8    1   0.7860  1.0666  0.1452  11.00000  0.05    0.57 
Q9    1   0.6548  0.9612  0.1228  11.00000  0.05    0.56 
Q10   1   0.5349  1.0483  0.0626  11.00000  0.05    0.56 
Q11   1   0.7550  0.9918  0.0449  11.00000  0.05    0.50 
Q12   1   0.8082  1.0396  0.0985  11.00000  0.05    0.50 
Q13   1   1.2239  0.8123  0.5139  11.00000  0.05    0.50 
Q14   1   1.1409  0.7706  0.4649  11.00000  0.05    0.44 
Q15   1   0.8248  0.8909 -0.1713  11.00000  0.05    0.44 
Q16   1   0.9197  1.2283 -0.0087  11.00000  0.05    0.43 
Q17   1   0.6544  1.1409 -0.0327  11.00000  0.05    0.42 
Q18   1   0.6796  0.8835  0.0193  11.00000  0.05    0.42 
Q19   1   0.7468  1.0919  0.2775  11.00000  0.05    0.41 
Q20   1   0.7864  1.0315 -0.1034  11.00000  0.05    0.41 
;
_shelx_res_checksum              75470
####################################################################### 
# 
# 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_H2L8_DMSO
_database_code_depnum_ccdc_archive 'CCDC 1828606'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 N4 O2 S2'
_chemical_formula_weight         402.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   7.0142(10)
_cell_length_b                   10.5833(15)
_cell_length_c                   26.777(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.457(8)
_cell_angle_gamma                90
_cell_volume                     1985.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6763
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      68.35

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    2.611
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3538
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23439
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.304
_diffrn_reflns_theta_max         68.614
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3649
_reflns_number_gt                2536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1285P)²+0.3372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3649
_refine_ls_number_parameters     251
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2405
_refine_ls_wR_factor_gt          0.2154
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.8294(6) 0.4204(4) 0.22677(14) 0.0634(9) Uani 1 1 d . . . . .
C1S C 0.5089(11) 0.7593(6) 0.1480(3) 0.118(2) Uani 1 1 d . . . . .
H1S1 H 0.6414 0.7393 0.1541 0.177 Uiso 1 1 calc R U . . .
H1S2 H 0.4862 0.8452 0.1576 0.177 Uiso 1 1 calc R U . . .
H1S3 H 0.4756 0.7488 0.1131 0.177 Uiso 1 1 calc R U . . .
C2 C 0.6354(5) 0.2031(3) 0.13924(12) 0.0543(8) Uani 1 1 d . . . . .
C2S C 0.1404(8) 0.7144(5) 0.1624(2) 0.0978(15) Uani 1 1 d . . . . .
H2S1 H 0.1250 0.7034 0.1269 0.147 Uiso 1 1 calc R U . . .
H2S2 H 0.1303 0.8025 0.1704 0.147 Uiso 1 1 calc R U . . .
H2S3 H 0.0427 0.6682 0.1786 0.147 Uiso 1 1 calc R U . . .
C3 C 0.7158(5) 0.1008(3) 0.10892(12) 0.0529(8) Uani 1 1 d . . . . .
C4 C 0.6023(6) 0.0290(4) 0.07554(14) 0.0637(9) Uani 1 1 d . . . . .
H4 H 0.4720 0.0451 0.0725 0.076 Uiso 1 1 calc R U . . .
C5 C 0.6789(6) -0.0650(4) 0.04704(14) 0.0673(10) Uani 1 1 d . . . . .
H5 H 0.5993 -0.1123 0.0256 0.081 Uiso 1 1 calc R U . . .
C6 C 0.8729(5) -0.0902(3) 0.04996(12) 0.0554(8) Uani 1 1 d . . . . .
C7 C 0.9877(6) -0.0185(4) 0.08295(15) 0.0652(9) Uani 1 1 d . . . . .
H7 H 1.1182 -0.0341 0.0856 0.078 Uiso 1 1 calc R U . . .
C8 C 0.9114(6) 0.0748(4) 0.11160(15) 0.0632(9) Uani 1 1 d . . . . .
H8 H 0.9913 0.1216 0.1332 0.076 Uiso 1 1 calc R U . . .
C9 C 0.9559(6) -0.1885(4) 0.02047(14) 0.0638(9) Uani 1 1 d . . . . .
C10 C 0.9953(6) -0.3379(3) -0.03285(13) 0.0604(9) Uani 1 1 d . . . . .
C11 C 0.9755(6) -0.4294(4) -0.06935(15) 0.0682(10) Uani 1 1 d . . . . .
H11 H 0.8577 -0.4500 -0.0844 0.082 Uiso 1 1 calc R U . . .
C12 C 1.1436(7) -0.4889(4) -0.08207(16) 0.0729(11) Uani 1 1 d . . . . .
H12 H 1.1378 -0.5509 -0.1067 0.087 Uiso 1 1 calc R U . . .
C13 C 1.3182(7) -0.4594(4) -0.05962(16) 0.0738(11) Uani 1 1 d . . . . .
H13 H 1.4263 -0.5020 -0.0694 0.089 Uiso 1 1 calc R U . . .
C14 C 1.3365(6) -0.3681(4) -0.02297(15) 0.0691(10) Uani 1 1 d . . . . .
H14 H 1.4541 -0.3481 -0.0076 0.083 Uiso 1 1 calc R U . . .
C15 C 1.1713(6) -0.3086(3) -0.01040(13) 0.0597(9) Uani 1 1 d . . . . .
C16 C 0.4265(6) 0.2316(4) 0.13517(17) 0.0690(10) Uani 1 1 d . . . . .
H16A H 0.4012 0.3072 0.1535 0.103 Uiso 1 1 calc DR U . . .
H16B H 0.3566 0.1625 0.1487 0.103 Uiso 1 1 calc R U . . .
H16C H 0.3876 0.2434 0.1007 0.103 Uiso 1 1 calc R U . . .
C17 C 1.1587(7) 0.4138(5) 0.26224(17) 0.0820(13) Uani 1 1 d . . . . .
H17A H 1.1788 0.5023 0.2565 0.123 Uiso 1 1 calc R U . . .
H17B H 1.2721 0.3678 0.2549 0.123 Uiso 1 1 calc R U . . .
H17C H 1.1296 0.4007 0.2966 0.123 Uiso 1 1 calc R U . . .
N1 N 1.0007(5) 0.3695(4) 0.23009(13) 0.0744(9) Uani 1 1 d . . . . .
H1 H 1.0206 0.3047 0.2117 0.089 Uiso 1 1 calc R U . . .
N2 N 0.6987(5) 0.3614(3) 0.19591(13) 0.0649(8) Uani 1 1 d D . . . .
H2 H 0.624(5) 0.402(4) 0.1879(19) 0.078 Uiso 1 1 d D U . . .
N3 N 0.7576(5) 0.2620(3) 0.16808(11) 0.0589(7) Uani 1 1 d . . . . .
N4 N 0.8597(4) -0.2585(3) -0.01257(10) 0.0557(7) Uani 1 1 d . . . . .
O1 O 1.1437(4) -0.2124(3) 0.02399(10) 0.0725(7) Uani 1 1 d . . . . .
O1S O 0.3863(5) 0.5290(3) 0.15984(12) 0.0804(9) Uani 1 1 d . . . . .
S1 S 0.76428(19) 0.54888(12) 0.25898(5) 0.0869(4) Uani 1 1 d . . . . .
S1S S 0.36830(18) 0.65731(10) 0.18338(4) 0.0765(4) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.079(2) 0.057(2) 0.0528(19) 0.0016(16) -0.0059(17) -0.0051(18)
C1S 0.131(5) 0.098(4) 0.125(5) -0.007(4) 0.006(4) -0.031(4)
C2 0.0668(19) 0.0462(17) 0.0493(17) 0.0046(14) -0.0057(15) -0.0024(15)
C2S 0.106(4) 0.088(3) 0.098(4) -0.011(3) -0.004(3) 0.023(3)
C3 0.067(2) 0.0464(17) 0.0447(16) 0.0045(13) -0.0046(14) 0.0006(15)
C4 0.064(2) 0.067(2) 0.060(2) -0.0104(18) -0.0029(16) 0.0004(17)
C5 0.077(2) 0.066(2) 0.057(2) -0.0109(17) -0.0129(17) -0.0026(19)
C6 0.070(2) 0.0485(18) 0.0475(17) 0.0055(14) -0.0028(15) 0.0013(15)
C7 0.063(2) 0.061(2) 0.071(2) -0.0059(18) -0.0075(17) 0.0077(17)
C8 0.067(2) 0.060(2) 0.062(2) -0.0101(17) -0.0103(16) 0.0035(17)
C9 0.089(3) 0.051(2) 0.0518(19) 0.0081(16) 0.0079(18) 0.0053(18)
C10 0.076(2) 0.054(2) 0.0510(18) 0.0031(15) -0.0025(16) 0.0045(17)
C11 0.082(3) 0.062(2) 0.060(2) -0.0059(17) -0.0054(18) 0.0020(19)
C12 0.094(3) 0.064(2) 0.060(2) -0.0061(18) 0.001(2) 0.008(2)
C13 0.087(3) 0.068(2) 0.067(2) 0.005(2) 0.010(2) 0.017(2)
C14 0.074(2) 0.071(2) 0.062(2) 0.0012(19) -0.0005(18) 0.0091(19)
C15 0.081(2) 0.0480(18) 0.0500(18) 0.0041(15) 0.0006(16) 0.0029(17)
C16 0.065(2) 0.066(2) 0.076(2) -0.0095(19) 0.0014(18) 0.0021(18)
C17 0.082(3) 0.089(3) 0.073(3) 0.000(2) -0.016(2) -0.012(2)
N1 0.074(2) 0.078(2) 0.070(2) -0.0091(18) -0.0113(16) 0.0044(17)
N2 0.077(2) 0.0545(18) 0.0620(18) -0.0081(15) -0.0095(15) 0.0075(15)
N3 0.0715(18) 0.0522(16) 0.0522(15) -0.0025(13) -0.0065(13) 0.0036(13)
N4 0.0674(17) 0.0501(16) 0.0495(14) -0.0026(12) 0.0008(13) 0.0037(13)
O1 0.0863(19) 0.0667(17) 0.0640(16) -0.0047(13) -0.0041(13) 0.0032(14)
O1S 0.099(2) 0.0603(18) 0.0807(19) -0.0092(14) -0.0092(16) 0.0154(15)
S1 0.1042(9) 0.0698(7) 0.0848(8) -0.0254(6) -0.0180(6) 0.0101(6)
S1S 0.1015(8) 0.0637(7) 0.0630(6) -0.0079(4) -0.0096(5) 0.0134(5)

_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
C1 N1 1.316(5) . ?
C1 N2 1.360(5) . ?
C1 S1 1.684(4) . ?
C1S S1S 1.764(7) . ?
C2 N3 1.289(5) . ?
C2 C3 1.479(5) . ?
C2 C16 1.495(5) . ?
C2S S1S 1.778(6) . ?
C3 C4 1.396(5) . ?
C3 C8 1.398(5) . ?
C4 C5 1.377(6) . ?
C5 C6 1.386(6) . ?
C6 C7 1.394(5) . ?
C6 C9 1.443(5) . ?
C7 C8 1.373(6) . ?
C9 N4 1.317(5) . ?
C9 O1 1.341(5) . ?
C10 C11 1.379(5) . ?
C10 C15 1.385(6) . ?
C10 N4 1.396(5) . ?
C11 C12 1.392(6) . ?
C12 C13 1.377(7) . ?
C13 C14 1.379(6) . ?
C14 C15 1.374(6) . ?
C15 O1 1.391(5) . ?
C17 N1 1.452(5) . ?
N2 N3 1.364(4) . ?
O1S S1S 1.505(3) . ?

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
N1 C1 N2 116.3(4) . . ?
N1 C1 S1 124.3(3) . . ?
N2 C1 S1 119.4(3) . . ?
N3 C2 C3 115.0(3) . . ?
N3 C2 C16 124.8(3) . . ?
C3 C2 C16 120.2(3) . . ?
C4 C3 C8 117.2(3) . . ?
C4 C3 C2 122.0(3) . . ?
C8 C3 C2 120.8(3) . . ?
C5 C4 C3 121.5(4) . . ?
C4 C5 C6 120.9(3) . . ?
C5 C6 C7 118.0(3) . . ?
C5 C6 C9 121.7(3) . . ?
C7 C6 C9 120.2(4) . . ?
C8 C7 C6 121.1(4) . . ?
C7 C8 C3 121.2(3) . . ?
N4 C9 O1 114.5(3) . . ?
N4 C9 C6 124.4(4) . . ?
O1 C9 C6 121.1(4) . . ?
C11 C10 C15 121.7(4) . . ?
C11 C10 N4 130.5(4) . . ?
C15 C10 N4 107.8(3) . . ?
C10 C11 C12 115.5(4) . . ?
C13 C12 C11 122.5(4) . . ?
C12 C13 C14 121.6(4) . . ?
C15 C14 C13 116.2(4) . . ?
C14 C15 C10 122.4(4) . . ?
C14 C15 O1 129.8(4) . . ?
C10 C15 O1 107.7(3) . . ?
C1 N1 C17 125.4(4) . . ?
C1 N2 N3 118.3(3) . . ?
C2 N3 N2 119.4(3) . . ?
C9 N4 C10 105.2(3) . . ?
C9 O1 C15 104.8(3) . . ?
O1S S1S C1S 105.6(3) . . ?
O1S S1S C2S 105.4(2) . . ?
C1S S1S C2S 97.9(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1S 0.705(19) 2.24(2) 2.949(4) 178(6) .
C17 H17A S1S 0.96 2.92 3.678(5) 136.9 1_655
C16 H16B S1 0.96 2.91 3.727(5) 143.9 2_645
C16 H16A O1S 0.96 2.36 3.231(5) 151.3 .
C16 H16A O1S 0.96 2.36 3.231(5) 151.3 .
C16 H16B S1 0.96 2.91 3.727(5) 143.9 2_645
C17 H17A S1S 0.96 2.92 3.678(5) 136.9 1_655
N2 H2 O1S 0.705(19) 2.24(2) 2.949(4) 178(6) .

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL ev160958_4_0m in P2(1)/c 
CELL 1.54178   7.01420  10.58330  26.77730  90.0000  92.4568  90.0000 
ZERR    4.00   0.00100   0.00150   0.00360   0.0000   0.0082   0.0000 
LATT 1 
SYMM -X, 0.5+Y, 0.5-Z 
SFAC C  H  N  O  S 
UNIT 76 88 16 8 8 
L.S. 30 
ACTA 
BOND 
FMAP 2 
PLAN 20 
HTAB N2 O1S 
HTAB C17 S1S_$2 
HTAB C16 S1_$1 
HTAB C16 O1S 
HTAB 
SIZE 0.055 0.059 0.251 
HTAB C16 O1S 
EQIV $1 -x+1, y-1/2, -z+1/2 
HTAB C16 S1_$1 
EQIV $2 x+1, y, z 
HTAB C17 S1S_$2 
HTAB N2 O1S 
TEMP 23.000 
DFIX -1.90 H2 H16A 
DFIX -0.71 N2 H2 
WGHT    0.128500    0.337200 
FVAR       0.12571 
C1    1    0.829443    0.420408    0.226765    11.00000    0.07945    0.05716 = 
         0.05276    0.00163   -0.00591   -0.00512 
C1S   1    0.508885    0.759283    0.148041    11.00000    0.13129    0.09822 = 
         0.12505   -0.00705    0.00615   -0.03084 
AFIX 137 
H1S1  2    0.641350    0.739304    0.154129    11.00000   -1.50000 
H1S2  2    0.486228    0.845208    0.157627    11.00000   -1.50000 
H1S3  2    0.475575    0.748827    0.113138    11.00000   -1.50000 
AFIX   0 
C2    1    0.635403    0.203065    0.139245    11.00000    0.06679    0.04618 = 
         0.04928    0.00462   -0.00567   -0.00237 
C2S   1    0.140380    0.714444    0.162387    11.00000    0.10628    0.08846 = 
         0.09802   -0.01069   -0.00449    0.02346 
AFIX 137 
H2S1  2    0.125012    0.703442    0.126856    11.00000   -1.50000 
H2S2  2    0.130316    0.802536    0.170409    11.00000   -1.50000 
H2S3  2    0.042729    0.668208    0.178561    11.00000   -1.50000 
AFIX   0 
C3    1    0.715781    0.100839    0.108920    11.00000    0.06691    0.04636 = 
         0.04468    0.00453   -0.00463    0.00056 
C4    1    0.602314    0.029028    0.075536    11.00000    0.06392    0.06682 = 
         0.05990   -0.01038   -0.00293    0.00036 
AFIX  43 
H4    2    0.471982    0.045084    0.072468    11.00000   -1.20000 
AFIX   0 
C5    1    0.678879   -0.065029    0.047044    11.00000    0.07688    0.06627 = 
         0.05744   -0.01086   -0.01285   -0.00256 
AFIX  43 
H5    2    0.599304   -0.112272    0.025562    11.00000   -1.20000 
AFIX   0 
C6    1    0.872899   -0.090219    0.049956    11.00000    0.06963    0.04855 = 
         0.04750    0.00550   -0.00278    0.00131 
C7    1    0.987730   -0.018501    0.082952    11.00000    0.06281    0.06140 = 
         0.07053   -0.00594   -0.00752    0.00765 
AFIX  43 
H7    2    1.118243   -0.034141    0.085602    11.00000   -1.20000 
AFIX   0 
C8    1    0.911416    0.074815    0.111595    11.00000    0.06659    0.06004 = 
         0.06197   -0.01012   -0.01028    0.00351 
AFIX  43 
H8    2    0.991301    0.121571    0.133172    11.00000   -1.20000 
AFIX   0 
C9    1    0.955895   -0.188497    0.020473    11.00000    0.08920    0.05065 = 
         0.05183    0.00808    0.00789    0.00534 
C10   1    0.995270   -0.337893   -0.032851    11.00000    0.07584    0.05391 = 
         0.05105    0.00309   -0.00247    0.00447 
C11   1    0.975477   -0.429399   -0.069346    11.00000    0.08201    0.06177 = 
         0.06005   -0.00589   -0.00538    0.00200 
AFIX  43 
H11   2    0.857706   -0.450010   -0.084450    11.00000   -1.20000 
AFIX   0 
C12   1    1.143613   -0.488866   -0.082068    11.00000    0.09402    0.06389 = 
         0.06048   -0.00610    0.00095    0.00800 
AFIX  43 
H12   2    1.137800   -0.550911   -0.106681    11.00000   -1.20000 
AFIX   0 
C13   1    1.318175   -0.459362   -0.059615    11.00000    0.08683    0.06770 = 
         0.06739    0.00488    0.01029    0.01661 
AFIX  43 
H13   2    1.426334   -0.501995   -0.069405    11.00000   -1.20000 
AFIX   0 
C14   1    1.336549   -0.368142   -0.022966    11.00000    0.07355    0.07121 = 
         0.06230    0.00118   -0.00052    0.00913 
AFIX  43 
H14   2    1.454118   -0.348078   -0.007622    11.00000   -1.20000 
AFIX   0 
C15   1    1.171301   -0.308561   -0.010399    11.00000    0.08093    0.04795 = 
         0.04998    0.00413    0.00055    0.00285 
C16   1    0.426503    0.231594    0.135170    11.00000    0.06502    0.06559 = 
         0.07622   -0.00949    0.00144    0.00215 
AFIX 137 
H16A  2    0.401166    0.307241    0.153525    11.00000   -1.50000 
H16B  2    0.356603    0.162496    0.148698    11.00000   -1.50000 
H16C  2    0.387636    0.243358    0.100671    11.00000   -1.50000 
AFIX   0 
C17   1    1.158677    0.413847    0.262243    11.00000    0.08219    0.08947 = 
         0.07277    0.00002   -0.01573   -0.01175 
AFIX 137 
H17A  2    1.178794    0.502285    0.256481    11.00000   -1.50000 
H17B  2    1.272073    0.367809    0.254941    11.00000   -1.50000 
H17C  2    1.129642    0.400750    0.296569    11.00000   -1.50000 
AFIX   0 
N1    3    1.000670    0.369534    0.230086    11.00000    0.07379    0.07848 = 
         0.06968   -0.00909   -0.01125    0.00438 
AFIX  43 
H1    2    1.020649    0.304667    0.211686    11.00000   -1.20000 
AFIX   0 
N2    3    0.698683    0.361443    0.195911    11.00000    0.07709    0.05453 = 
         0.06198   -0.00811   -0.00954    0.00751 
H2    2    0.624242    0.402356    0.187918    11.00000   -1.20000 
N3    3    0.757599    0.261952    0.168081    11.00000    0.07153    0.05221 = 
         0.05215   -0.00247   -0.00648    0.00355 
N4    3    0.859679   -0.258482   -0.012566    11.00000    0.06742    0.05005 = 
         0.04948   -0.00260    0.00079    0.00370 
O1    4    1.143687   -0.212424    0.023988    11.00000    0.08627    0.06673 = 
         0.06398   -0.00470   -0.00409    0.00316 
O1S   4    0.386285    0.528984    0.159839    11.00000    0.09918    0.06031 = 
         0.08067   -0.00920   -0.00916    0.01539 
S1    5    0.764281    0.548881    0.258978    11.00000    0.10422    0.06982 = 
         0.08483   -0.02538   -0.01798    0.01011 
S1S   5    0.368303    0.657309    0.183377    11.00000    0.10155    0.06365 = 
         0.06305   -0.00792   -0.00964    0.01339 
HKLF 4 
  
REM  ev160958_4_0m in P2(1)/c 
REM R1 =  0.0768 for    2536 Fo > 4sig(Fo)  and  0.0982 for all    3649 data 
REM    251 parameters refined using      1 restraints 
  
END 
  
WGHT      0.1280      0.3434 
  
REM Instructions for potential hydrogen bonds 
HTAB C16 O1S 
HTAB C16 S1_$1 
HTAB C17 S1S_$2 
HTAB N2 O1S 
  
REM Highest difference peak  0.641,  deepest hole -0.370,  1-sigma level  0.070 
Q1    1   0.3264  0.6589  0.1371  11.00000  0.05    0.64 
Q2    1   0.4230  0.7304  0.2201  11.00000  0.05    0.30 
Q3    1   0.7244  0.6623  0.2394  11.00000  0.05    0.28 
Q4    1   0.5452  0.6109  0.1605  11.00000  0.05    0.27 
Q5    1   0.7750  0.4483  0.2425  11.00000  0.05    0.26 
Q6    1   1.0714 -0.3189 -0.0214  11.00000  0.05    0.24 
Q7    1   0.6880  0.6095  0.2104  11.00000  0.05    0.24 
Q8    1   0.3837  0.5396  0.1917  11.00000  0.05    0.24 
Q9    1   1.3629  0.2199  0.2775  11.00000  0.05    0.24 
Q10   1   0.7140  0.5103  0.2074  11.00000  0.05    0.23 
Q11   1   0.5792  0.4926  0.2706  11.00000  0.05    0.22 
Q12   1   0.6785  0.7426  0.2116  11.00000  0.05    0.22 
Q13   1   0.3761  0.1629  0.1171  11.00000  0.05    0.22 
Q14   1   0.6912  0.5413  0.2011  11.00000  0.05    0.22 
Q15   1   1.3160 -0.4496 -0.0224  11.00000  0.05    0.21 
Q16   1   0.7574 -0.0585  0.0514  11.00000  0.05    0.21 
Q17   1   0.7815  0.6292  0.1697  11.00000  0.05    0.21 
Q18   1   0.6428  0.5761  0.1676  11.00000  0.05    0.21 
Q19   1   0.8228  0.6778  0.1781  11.00000  0.05    0.20 
Q20   1   0.5712  0.6318  0.2583  11.00000  0.05    0.20 
;
_shelx_res_checksum              89212
####################################################################### 
# 
# 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_6b_C7H8
_database_code_depnum_ccdc_archive 'CCDC 1828610'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;  
 ?  
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 Br N4 O3 Re S2'
_chemical_formula_weight         844.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.1685(11)
_cell_length_b                   11.8169(12)
_cell_length_c                   14.2696(15)
_cell_angle_alpha                67.082(4)
_cell_angle_beta                 69.126(3)
_cell_angle_gamma                83.278(4)
_cell_volume                     1620.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9062
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      66.55

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    10.299
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;  
 ?  
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49437
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.575
_diffrn_reflns_theta_max         66.799
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             5531
_reflns_number_gt                5005
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;  
 ?  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+0.4771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5531
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C22 C 0.3792(4) 0.2893(4) 0.2396(3) 0.0727(10) Uani 1 1 d . . . . .
H22A H 0.2986 0.3179 0.2754 0.109 Uiso 1 1 calc R U . . .
H22B H 0.3834 0.2023 0.2762 0.109 Uiso 1 1 calc R U . . .
H22C H 0.3871 0.3071 0.1660 0.109 Uiso 1 1 calc R U . . .
Re1 Re 0.69772(2) 0.56931(2) 0.14884(2) 0.05714(8) Uani 1 1 d . . . . .
S1 S 0.82911(11) -0.02975(10) 0.54675(9) 0.0803(3) Uani 1 1 d . . . . .
S2 S 0.57223(10) 0.73673(9) 0.06428(9) 0.0702(3) Uani 1 1 d . . . . .
N1 N 0.7032(4) 0.1128(4) 0.6446(3) 0.0834(10) Uani 1 1 d . . . . .
N2 N 0.5240(3) 0.4653(3) 0.1802(2) 0.0552(6) Uani 1 1 d . . . . .
N3 N 0.4534(3) 0.5285(3) 0.1132(2) 0.0582(7) Uani 1 1 d . . . . .
H3 H 0.4031 0.4877 0.1034 0.070 Uiso 1 1 calc R U . . .
N4 N 0.3747(3) 0.6988(3) 0.0140(2) 0.0634(7) Uani 1 1 d . . . . .
H4 H 0.3244 0.6445 0.0202 0.076 Uiso 1 1 calc R U . . .
C1 C 0.9220(5) -0.1280(5) 0.7212(4) 0.0955(14) Uani 1 1 d . . . . .
H1 H 0.9719 -0.1842 0.6938 0.115 Uiso 1 1 calc R U . . .
C2 C 0.9203(5) -0.1244(5) 0.8155(4) 0.0996(15) Uani 1 1 d . . . . .
H2 H 0.9689 -0.1796 0.8535 0.120 Uiso 1 1 calc R U . . .
C3 C 0.8484(5) -0.0413(6) 0.8560(4) 0.0995(15) Uani 1 1 d . . . . .
H3A H 0.8494 -0.0406 0.9206 0.119 Uiso 1 1 calc R U . . .
C4 C 0.7748(5) 0.0413(5) 0.8025(4) 0.0974(15) Uani 1 1 d . . . . .
H4A H 0.7264 0.0982 0.8299 0.117 Uiso 1 1 calc R U . . .
C5 C 0.7750(4) 0.0373(4) 0.7057(3) 0.0737(11) Uani 1 1 d . . . . .
C6 C 0.8483(4) -0.0469(4) 0.6672(3) 0.0728(10) Uani 1 1 d . . . . .
C7 C 0.7214(4) 0.0869(4) 0.5603(3) 0.0678(9) Uani 1 1 d . . . . .
C8 C 0.6591(4) 0.1507(4) 0.4791(3) 0.0661(9) Uani 1 1 d . . . . .
C9 C 0.5904(4) 0.2545(4) 0.4840(3) 0.0759(11) Uani 1 1 d . . . . .
H9 H 0.5815 0.2809 0.5396 0.091 Uiso 1 1 calc R U . . .
C10 C 0.5348(4) 0.3195(4) 0.4065(3) 0.0712(10) Uani 1 1 d . . . . .
H10 H 0.4891 0.3896 0.4102 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5466(3) 0.2814(3) 0.3237(3) 0.0591(8) Uani 1 1 d . . . . .
C12 C 0.6089(4) 0.1740(4) 0.3228(3) 0.0752(11) Uani 1 1 d . . . . .
H12 H 0.6125 0.1445 0.2702 0.090 Uiso 1 1 calc R U . . .
C13 C 0.6662(4) 0.1093(4) 0.3991(3) 0.0774(11) Uani 1 1 d . . . . .
H13 H 0.7096 0.0378 0.3966 0.093 Uiso 1 1 calc R U . . .
C14 C 0.4860(3) 0.3528(3) 0.2414(3) 0.0591(8) Uani 1 1 d . . . . .
C15 C 0.4618(3) 0.6530(3) 0.0626(3) 0.0562(8) Uani 1 1 d . . . . .
C16 C 0.3506(3) 0.8222(3) -0.0464(3) 0.0600(8) Uani 1 1 d . . . . .
C17 C 0.2271(4) 0.8429(4) -0.0487(4) 0.0767(11) Uani 1 1 d . . . . .
H17 H 0.1654 0.7797 -0.0094 0.092 Uiso 1 1 calc R U . . .
C18 C 0.1957(5) 0.9577(4) -0.1097(4) 0.0919(14) Uani 1 1 d . . . . .
H18 H 0.1123 0.9714 -0.1107 0.110 Uiso 1 1 calc R U . . .
C19 C 0.2847(5) 1.0509(4) -0.1683(4) 0.0869(13) Uani 1 1 d . . . . .
H19 H 0.2633 1.1277 -0.2100 0.104 Uiso 1 1 calc R U . . .
C20 C 0.4065(5) 1.0298(4) -0.1648(4) 0.0786(11) Uani 1 1 d . . . . .
H20 H 0.4677 1.0934 -0.2045 0.094 Uiso 1 1 calc R U . . .
C21 C 0.4407(4) 0.9170(4) -0.1043(3) 0.0712(10) Uani 1 1 d . . . . .
H21 H 0.5237 0.9047 -0.1024 0.085 Uiso 1 1 calc R U . . .
C25 C 0.8425(4) 0.6721(4) 0.1058(3) 0.0696(10) Uani 1 1 d . . . . .
O25 O 0.9279(3) 0.7333(3) 0.0823(3) 0.0979(10) Uani 1 1 d . . . . .
C23 C 0.7981(4) 0.4327(4) 0.2070(4) 0.0723(10) Uani 1 1 d . . . . .
O23 O 0.8599(3) 0.3574(3) 0.2401(3) 0.1065(11) Uani 1 1 d . . . . .
C24 C 0.6362(4) 0.5974(4) 0.2794(4) 0.0740(10) Uani 1 1 d . . . . .
O24 O 0.6036(4) 0.6142(4) 0.3573(3) 0.1058(11) Uani 1 1 d . . . . .
Br1 Br 0.78737(4) 0.53246(4) -0.03581(3) 0.06934(12) Uani 1 1 d . . . . .
C7S C 0.1314(12) 0.2671(10) 0.5900(10) 0.232(5) Uani 1 1 d . . . . .
H7S1 H 0.0644 0.2103 0.6080 0.348 Uiso 1 1 calc R U . . .
H7S2 H 0.1132 0.2974 0.6469 0.348 Uiso 1 1 calc R U . . .
H7S3 H 0.2117 0.2260 0.5815 0.348 Uiso 1 1 calc R U . . .
C1S C 0.2182(9) 0.4740(13) 0.4456(10) 0.157(3) Uani 1 1 d . . . . .
H1S H 0.2695 0.4772 0.4836 0.188 Uiso 1 1 calc R U . . .
C2S C 0.1388(11) 0.3718(12) 0.4869(8) 0.152(3) Uani 1 1 d . . . . .
C3S C 0.0616(9) 0.3660(13) 0.4337(11) 0.187(5) Uani 1 1 d . . . . .
H3S H 0.0072 0.2981 0.4616 0.224 Uiso 1 1 calc R U . . .
C4S C 0.0639(11) 0.4620(16) 0.3372(13) 0.196(6) Uani 1 1 d . . . . .
H4S H 0.0100 0.4593 0.3013 0.235 Uiso 1 1 calc R U . . .
C5S C 0.1464(13) 0.5603(15) 0.2961(9) 0.202(6) Uani 1 1 d . . . . .
H5S H 0.1512 0.6222 0.2299 0.242 Uiso 1 1 calc R U . . .
C6S C 0.2246(10) 0.5697(11) 0.3521(11) 0.177(4) Uani 1 1 d . . . . .
H6S H 0.2777 0.6381 0.3261 0.212 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C22 0.064(2) 0.071(2) 0.075(3) -0.012(2) -0.0280(19) -0.0092(18)
Re1 0.05222(11) 0.06410(12) 0.06297(12) -0.02557(8) -0.02672(8) 0.00201(7)
S1 0.0930(7) 0.0786(6) 0.0678(6) -0.0218(5) -0.0361(5) 0.0161(5)
S2 0.0713(6) 0.0617(5) 0.0931(7) -0.0284(5) -0.0464(5) 0.0020(4)
N1 0.086(2) 0.101(3) 0.070(2) -0.035(2) -0.0355(19) 0.0176(19)
N2 0.0501(15) 0.0621(17) 0.0558(17) -0.0219(14) -0.0212(12) 0.0026(12)
N3 0.0552(16) 0.0614(17) 0.0600(17) -0.0168(14) -0.0273(13) -0.0021(13)
N4 0.0592(17) 0.0603(17) 0.074(2) -0.0169(15) -0.0338(15) -0.0033(13)
C1 0.111(4) 0.091(3) 0.087(3) -0.022(3) -0.054(3) 0.016(3)
C2 0.110(4) 0.101(4) 0.081(3) -0.006(3) -0.054(3) -0.001(3)
C3 0.107(4) 0.125(4) 0.070(3) -0.020(3) -0.048(3) -0.008(3)
C4 0.100(4) 0.123(4) 0.079(3) -0.041(3) -0.040(3) 0.008(3)
C5 0.069(2) 0.087(3) 0.061(2) -0.017(2) -0.0269(19) -0.005(2)
C6 0.075(2) 0.074(2) 0.061(2) -0.010(2) -0.0278(19) -0.006(2)
C7 0.064(2) 0.071(2) 0.057(2) -0.0139(19) -0.0180(17) -0.0030(18)
C8 0.063(2) 0.071(2) 0.058(2) -0.0169(19) -0.0224(17) 0.0058(18)
C9 0.079(3) 0.092(3) 0.061(2) -0.035(2) -0.027(2) 0.017(2)
C10 0.072(2) 0.077(2) 0.062(2) -0.027(2) -0.0251(19) 0.0174(19)
C11 0.057(2) 0.062(2) 0.056(2) -0.0192(17) -0.0204(16) 0.0022(16)
C12 0.095(3) 0.075(2) 0.067(3) -0.031(2) -0.039(2) 0.014(2)
C13 0.094(3) 0.072(2) 0.074(3) -0.031(2) -0.039(2) 0.022(2)
C14 0.0538(19) 0.068(2) 0.055(2) -0.0224(18) -0.0183(15) 0.0025(16)
C15 0.0515(18) 0.062(2) 0.058(2) -0.0240(17) -0.0194(15) 0.0027(15)
C16 0.057(2) 0.066(2) 0.063(2) -0.0272(18) -0.0260(16) 0.0077(16)
C17 0.065(2) 0.075(2) 0.092(3) -0.027(2) -0.035(2) 0.0041(19)
C18 0.077(3) 0.089(3) 0.123(4) -0.040(3) -0.056(3) 0.023(2)
C19 0.106(4) 0.064(2) 0.105(4) -0.034(2) -0.055(3) 0.020(2)
C20 0.099(3) 0.059(2) 0.086(3) -0.027(2) -0.039(2) 0.000(2)
C21 0.068(2) 0.067(2) 0.084(3) -0.025(2) -0.036(2) 0.0003(18)
C25 0.058(2) 0.077(2) 0.082(3) -0.032(2) -0.0317(19) 0.0034(19)
O25 0.0720(19) 0.103(2) 0.123(3) -0.036(2) -0.0389(18) -0.0181(17)
C23 0.058(2) 0.075(2) 0.085(3) -0.024(2) -0.035(2) 0.0098(19)
O23 0.078(2) 0.096(2) 0.129(3) -0.016(2) -0.050(2) 0.0152(17)
C24 0.075(3) 0.083(3) 0.079(3) -0.038(2) -0.036(2) 0.005(2)
O24 0.116(3) 0.125(3) 0.095(2) -0.067(2) -0.029(2) 0.007(2)
Br1 0.0615(2) 0.0825(3) 0.0680(3) -0.0330(2) -0.01751(18) -0.00981(19)
C7S 0.289(15) 0.211(11) 0.191(11) -0.087(9) -0.087(10) 0.088(10)
C1S 0.113(6) 0.227(11) 0.161(9) -0.118(9) -0.050(6) 0.064(7)
C2S 0.141(7) 0.203(10) 0.141(7) -0.115(8) -0.048(6) 0.076(7)
C3S 0.146(8) 0.291(14) 0.203(10) -0.182(11) -0.079(8) 0.097(8)
C4S 0.131(8) 0.33(2) 0.219(14) -0.205(15) -0.077(9) 0.077(10)
C5S 0.161(10) 0.34(2) 0.145(8) -0.152(12) -0.066(8) 0.118(11)
C6S 0.140(8) 0.212(10) 0.150(8) -0.091(8) -0.003(6) 0.037(7)

_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
C22 C14 1.494(5) . ?
Re1 C24 1.889(4) . ?
Re1 C25 1.908(4) . ?
Re1 C23 1.936(4) . ?
Re1 N2 2.233(3) . ?
Re1 S2 2.4558(10) . ?
Re1 Br1 2.6546(5) . ?
S1 C6 1.738(4) . ?
S1 C7 1.743(4) . ?
S2 C15 1.681(3) . ?
N1 C7 1.295(5) . ?
N1 C5 1.387(5) . ?
N2 C14 1.293(4) . ?
N2 N3 1.392(4) . ?
N3 C15 1.360(4) . ?
N4 C15 1.337(4) . ?
N4 C16 1.427(4) . ?
C1 C2 1.356(7) . ?
C1 C6 1.372(6) . ?
C2 C3 1.367(7) . ?
C3 C4 1.374(7) . ?
C4 C5 1.401(6) . ?
C5 C6 1.370(6) . ?
C7 C8 1.472(5) . ?
C8 C9 1.381(6) . ?
C8 C13 1.382(6) . ?
C9 C10 1.384(6) . ?
C10 C11 1.380(5) . ?
C11 C12 1.377(5) . ?
C11 C14 1.487(5) . ?
C12 C13 1.383(6) . ?
C16 C21 1.379(5) . ?
C16 C17 1.382(5) . ?
C17 C18 1.382(6) . ?
C18 C19 1.360(7) . ?
C19 C20 1.369(6) . ?
C20 C21 1.373(6) . ?
C25 O25 1.136(5) . ?
C23 O23 1.119(5) . ?
C24 O24 1.129(5) . ?
C7S C2S 1.491(13) . ?
C1S C6S 1.356(12) . ?
C1S C2S 1.384(12) . ?
C2S C3S 1.358(12) . ?
C3S C4S 1.396(16) . ?
C4S C5S 1.370(17) . ?
C5S C6S 1.415(14) . ?

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
C24 Re1 C25 87.82(18) . . ?
C24 Re1 C23 91.72(19) . . ?
C25 Re1 C23 86.78(17) . . ?
C24 Re1 N2 96.10(14) . . ?
C25 Re1 N2 172.76(14) . . ?
C23 Re1 N2 99.15(14) . . ?
C24 Re1 S2 92.44(13) . . ?
C25 Re1 S2 94.65(12) . . ?
C23 Re1 S2 175.65(13) . . ?
N2 Re1 S2 79.14(8) . . ?
C24 Re1 Br1 179.06(13) . . ?
C25 Re1 Br1 91.24(13) . . ?
C23 Re1 Br1 88.31(13) . . ?
N2 Re1 Br1 84.82(7) . . ?
S2 Re1 Br1 87.56(3) . . ?
C6 S1 C7 89.1(2) . . ?
C15 S2 Re1 99.27(12) . . ?
C7 N1 C5 110.4(4) . . ?
C14 N2 N3 115.0(3) . . ?
C14 N2 Re1 130.9(2) . . ?
N3 N2 Re1 113.72(19) . . ?
C15 N3 N2 121.9(3) . . ?
C15 N4 C16 131.2(3) . . ?
C2 C1 C6 118.5(5) . . ?
C1 C2 C3 121.3(5) . . ?
C2 C3 C4 121.0(5) . . ?
C3 C4 C5 118.0(5) . . ?
C6 C5 N1 116.1(4) . . ?
C6 C5 C4 119.5(4) . . ?
N1 C5 C4 124.3(4) . . ?
C5 C6 C1 121.7(4) . . ?
C5 C6 S1 109.0(3) . . ?
C1 C6 S1 129.4(4) . . ?
N1 C7 C8 123.8(4) . . ?
N1 C7 S1 115.3(3) . . ?
C8 C7 S1 120.9(3) . . ?
C9 C8 C13 119.1(4) . . ?
C9 C8 C7 118.7(4) . . ?
C13 C8 C7 122.1(4) . . ?
C8 C9 C10 120.3(4) . . ?
C11 C10 C9 120.6(4) . . ?
C12 C11 C10 118.8(4) . . ?
C12 C11 C14 121.5(3) . . ?
C10 C11 C14 119.6(3) . . ?
C11 C12 C13 120.8(4) . . ?
C8 C13 C12 120.1(4) . . ?
N2 C14 C11 119.1(3) . . ?
N2 C14 C22 124.5(3) . . ?
C11 C14 C22 116.3(3) . . ?
N4 C15 N3 113.4(3) . . ?
N4 C15 S2 125.1(3) . . ?
N3 C15 S2 121.6(3) . . ?
C21 C16 C17 119.5(4) . . ?
C21 C16 N4 125.3(3) . . ?
C17 C16 N4 115.2(3) . . ?
C16 C17 C18 119.7(4) . . ?
C19 C18 C17 121.0(4) . . ?
C18 C19 C20 118.9(4) . . ?
C19 C20 C21 121.6(4) . . ?
C20 C21 C16 119.3(4) . . ?
O25 C25 Re1 178.5(4) . . ?
O23 C23 Re1 176.9(4) . . ?
O24 C24 Re1 177.7(4) . . ?
C6S C1S C2S 122.9(11) . . ?
C3S C2S C1S 119.6(11) . . ?
C3S C2S C7S 117.6(14) . . ?
C1S C2S C7S 122.8(11) . . ?
C2S C3S C4S 120.0(13) . . ?
C5S C4S C3S 119.3(13) . . ?
C4S C5S C6S 121.5(14) . . ?
C1S C6S C5S 116.7(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C22 H22B S1 0.96 3.00 3.668(4) 127.5 2_656
C22 H22C Br1 0.96 3.13 3.811(4) 129.0 2_665
N3 H3 Br1 0.86 2.70 3.487(3) 153.4 2_665
N4 H4 Br1 0.86 2.46 3.307(3) 170.3 2_665
C17 H17 O25 0.93 2.52 3.319(5) 143.9 1_455
C21 H21 S2 0.93 2.62 3.206(4) 121.3 .

_refine_diff_density_max         1.002
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-3

_shelx_res_file                  
;  
TITL test5_0m in P-1  
CELL 1.54178 11.1685 11.8169 14.2696 67.082 69.126 83.278  
ZERR 2 0.0011 0.0012 0.0015 0.004 0.003 0.004  
LATT 1  
SFAC C  H  N  O  S  Br Re  
UNIT 64 52 8 6 4 2 2  
L.S. 10  
BOND  
ACTA  
FMAP 2  
EQIV $1 -x+1, -y, -z+1  
HTAB C22 S1_$1  
EQIV $2 -x+1, -y+1, -z  
HTAB C22 Br1_$2  
HTAB N3 Br1_$2  
HTAB N4 Br1_$2  
EQIV $3 x-1, y, z  
HTAB C17 O25_$3  
HTAB C21 S2  
HTAB  
PLAN 20  
SIZE 0.01 0.02 0.04  
FREE C21  C17  
TEMP 23  
WGHT    0.037700    0.477100  
FVAR       0.32529  
MOLE 1  
C22   1    0.379234    0.289348    0.239578    11.00000    0.06439    0.07053 =  
         0.07507   -0.01214   -0.02801   -0.00917  
AFIX 137  
H22A  2    0.298573    0.317860    0.275435    11.00000   -1.50000  
H22B  2    0.383439    0.202255    0.276151    11.00000   -1.50000  
H22C  2    0.387096    0.307122    0.165980    11.00000   -1.50000  
AFIX   0  
RE1   7    0.697715    0.569311    0.148844    11.00000    0.05222    0.06410 =  
         0.06297   -0.02557   -0.02672    0.00201  
S1    5    0.829109   -0.029754    0.546752    11.00000    0.09300    0.07858 =  
         0.06776   -0.02184   -0.03608    0.01605  
S2    5    0.572228    0.736729    0.064283    11.00000    0.07131    0.06175 =  
         0.09314   -0.02837   -0.04636    0.00197  
N1    3    0.703163    0.112791    0.644597    11.00000    0.08619    0.10062 =  
         0.06990   -0.03468   -0.03549    0.01759  
N2    3    0.523970    0.465296    0.180203    11.00000    0.05013    0.06206 =  
         0.05580   -0.02192   -0.02125    0.00260  
N3    3    0.453412    0.528525    0.113155    11.00000    0.05516    0.06137 =  
         0.05995   -0.01678   -0.02726   -0.00210  
AFIX  43  
H3    2    0.403076    0.487722    0.103385    11.00000   -1.20000  
AFIX   0  
N4    3    0.374652    0.698843    0.013996    11.00000    0.05916    0.06027 =  
         0.07399   -0.01695   -0.03380   -0.00335  
AFIX  43  
H4    2    0.324378    0.644531    0.020212    11.00000   -1.20000  
AFIX   0  
C1    1    0.921964   -0.128031    0.721231    11.00000    0.11100    0.09119 =  
         0.08702   -0.02176   -0.05371    0.01559  
AFIX  43  
H1    2    0.971927   -0.184198    0.693814    11.00000   -1.20000  
AFIX   0  
C2    1    0.920261   -0.124449    0.815545    11.00000    0.11023    0.10089 =  
         0.08062   -0.00648   -0.05357   -0.00122  
AFIX  43  
H2    2    0.968896   -0.179644    0.853465    11.00000   -1.20000  
AFIX   0  
C3    1    0.848438   -0.041277    0.855966    11.00000    0.10681    0.12461 =  
         0.06985   -0.01990   -0.04813   -0.00757  
AFIX  43  
H3A   2    0.849399   -0.040582    0.920642    11.00000   -1.20000  
AFIX   0  
C4    1    0.774846    0.041314    0.802527    11.00000    0.10017    0.12272 =  
         0.07935   -0.04126   -0.03970    0.00813  
AFIX  43  
H4A   2    0.726393    0.098169    0.829860    11.00000   -1.20000  
AFIX   0  
C5    1    0.774999    0.037303    0.705668    11.00000    0.06869    0.08708 =  
         0.06120   -0.01710   -0.02692   -0.00500  
C6    1    0.848296   -0.046903    0.667190    11.00000    0.07452    0.07393 =  
         0.06146   -0.01041   -0.02781   -0.00567  
C7    1    0.721445    0.086881    0.560344    11.00000    0.06422    0.07132 =  
         0.05712   -0.01392   -0.01805   -0.00299  
C8    1    0.659118    0.150716    0.479120    11.00000    0.06324    0.07120 =  
         0.05751   -0.01693   -0.02241    0.00576  
C9    1    0.590430    0.254545    0.483988    11.00000    0.07914    0.09199 =  
         0.06121   -0.03474   -0.02707    0.01672  
AFIX  43  
H9    2    0.581500    0.280894    0.539580    11.00000   -1.20000  
AFIX   0  
C10   1    0.534832    0.319545    0.406490    11.00000    0.07204    0.07729 =  
         0.06246   -0.02667   -0.02511    0.01745  
AFIX  43  
H10   2    0.489101    0.389604    0.410194    11.00000   -1.20000  
AFIX   0  
C11   1    0.546600    0.281386    0.323731    11.00000    0.05713    0.06240 =  
         0.05587   -0.01919   -0.02041    0.00220  
C12   1    0.608877    0.173956    0.322813    11.00000    0.09531    0.07468 =  
         0.06687   -0.03136   -0.03863    0.01372  
AFIX  43  
H12   2    0.612455    0.144480    0.270228    11.00000   -1.20000  
AFIX   0  
C13   1    0.666184    0.109315    0.399102    11.00000    0.09412    0.07174 =  
         0.07393   -0.03083   -0.03946    0.02189  
AFIX  43  
H13   2    0.709568    0.037843    0.396568    11.00000   -1.20000  
AFIX   0  
C14   1    0.485954    0.352838    0.241397    11.00000    0.05378    0.06778 =  
         0.05480   -0.02236   -0.01830    0.00250  
C15   1    0.461783    0.652997    0.062639    11.00000    0.05151    0.06152 =  
         0.05755   -0.02401   -0.01941    0.00268  
C16   1    0.350575    0.822205   -0.046431    11.00000    0.05695    0.06567 =  
         0.06339   -0.02718   -0.02603    0.00773  
C17   1    0.227118    0.842852   -0.048715    11.00000    0.06497    0.07533 =  
         0.09220   -0.02698   -0.03495    0.00413  
AFIX  43  
H17   2    0.165443    0.779709   -0.009365    11.00000   -1.20000  
AFIX   0  
C18   1    0.195664    0.957700   -0.109704    11.00000    0.07750    0.08857 =  
         0.12318   -0.04006   -0.05561    0.02348  
AFIX  43  
H18   2    0.112341    0.971444   -0.110709    11.00000   -1.20000  
AFIX   0  
C19   1    0.284746    1.050924   -0.168279    11.00000    0.10583    0.06365 =  
         0.10546   -0.03371   -0.05537    0.01992  
AFIX  43  
H19   2    0.263294    1.127718   -0.209954    11.00000   -1.20000  
AFIX   0  
C20   1    0.406542    1.029786   -0.164843    11.00000    0.09878    0.05871 =  
         0.08604   -0.02724   -0.03920   -0.00014  
AFIX  43  
H20   2    0.467708    1.093366   -0.204480    11.00000   -1.20000  
AFIX   0  
C21   1    0.440664    0.917023   -0.104320    11.00000    0.06831    0.06747 =  
         0.08403   -0.02524   -0.03589    0.00035  
AFIX  43  
H21   2    0.523679    0.904747   -0.102403    11.00000   -1.20000  
AFIX   0  
C25   1    0.842538    0.672100    0.105768    11.00000    0.05846    0.07660 =  
         0.08246   -0.03228   -0.03170    0.00339  
O25   4    0.927894    0.733323    0.082321    11.00000    0.07201    0.10250 =  
         0.12346   -0.03599   -0.03891   -0.01812  
C23   1    0.798071    0.432681    0.207014    11.00000    0.05826    0.07456 =  
         0.08505   -0.02380   -0.03461    0.00981  
O23   4    0.859939    0.357422    0.240086    11.00000    0.07793    0.09557 =  
         0.12947   -0.01561   -0.04984    0.01515  
C24   1    0.636180    0.597372    0.279377    11.00000    0.07452    0.08327 =  
         0.07945   -0.03808   -0.03572    0.00460  
O24   4    0.603577    0.614178    0.357268    11.00000    0.11590    0.12461 =  
         0.09549   -0.06740   -0.02930    0.00691  
BR1   6    0.787371    0.532461   -0.035812    11.00000    0.06149    0.08250 =  
         0.06797   -0.03302   -0.01751   -0.00981  
C7S   1    0.131377    0.267084    0.590023    11.00000    0.28865    0.21064 =  
         0.19087   -0.08671   -0.08709    0.08812  
AFIX 137  
H7S1  2    0.064430    0.210311    0.608007    11.00000   -1.50000  
H7S2  2    0.113206    0.297446    0.646924    11.00000   -1.50000  
H7S3  2    0.211728    0.226042    0.581531    11.00000   -1.50000  
AFIX   0  
C1S   1    0.218236    0.473991    0.445607    11.00000    0.11299    0.22688 =  
         0.16084   -0.11763   -0.04965    0.06368  
AFIX  43  
H1S   2    0.269496    0.477153    0.483593    11.00000   -1.20000  
AFIX   0  
C2S   1    0.138781    0.371816    0.486936    11.00000    0.14071    0.20324 =  
         0.14099   -0.11468   -0.04841    0.07639  
C3S   1    0.061622    0.366037    0.433710    11.00000    0.14623    0.29137 =  
         0.20305   -0.18187   -0.07945    0.09741  
AFIX  43  
H3S   2    0.007246    0.298103    0.461552    11.00000   -1.20000  
AFIX   0  
C4S   1    0.063924    0.462030    0.337242    11.00000    0.13112    0.33327 =  
         0.21925   -0.20518   -0.07719    0.07723  
AFIX  43  
H4S   2    0.010011    0.459317    0.301259    11.00000   -1.20000  
AFIX   0  
C5S   1    0.146443    0.560283    0.296129    11.00000    0.16059    0.34061 =  
         0.14491   -0.15208   -0.06555    0.11834  
AFIX  43  
H5S   2    0.151205    0.622167    0.229948    11.00000   -1.20000  
AFIX   0  
C6S   1    0.224587    0.569693    0.352127    11.00000    0.14022    0.21226 =  
         0.15022   -0.09089   -0.00298    0.03687  
AFIX  43  
H6S   2    0.277686    0.638115    0.326129    11.00000   -1.20000  
AFIX   0  
HKLF 4  
   
REM  test5_0m in P-1  
REM R1 =  0.0263 for    5005 Fo > 4sig(Fo)  and  0.0296 for all    5531 data  
REM    390 parameters refined using      0 restraints  
   
END  
   
WGHT      0.0377      0.4771  
   
REM Instructions for potential hydrogen bonds  
HTAB C22 S1_$1  
HTAB C22 Br1_$2  
HTAB N3 Br1_$2  
HTAB N4 Br1_$2  
HTAB C17 O25_$3  
HTAB C21 S2  
   
REM Highest difference peak  1.002,  deepest hole -0.386,  1-sigma level  0.077  
Q1    1   0.7398  0.4987  0.1754  11.00000  0.05    1.00  
Q2    1   0.6441  0.5130  0.1912  11.00000  0.05    0.97  
Q3    1   0.7279  0.5435  0.0981  11.00000  0.05    0.83  
Q4    1   0.6526  0.5784  0.1067  11.00000  0.05    0.72  
Q5    1   0.7562  0.6554  0.1060  11.00000  0.05    0.69  
Q6    1   0.8409  0.4835  0.0017  11.00000  0.05    0.58  
Q7    1   0.6702  0.6194  0.2036  11.00000  0.05    0.48  
Q8    1   0.7242  0.4642  0.0046  11.00000  0.05    0.42  
Q9    1   0.7096  0.5428  0.0174  11.00000  0.05    0.42  
Q10   1  -0.0213  0.3739  0.3921  11.00000  0.05    0.34  
Q11   1   0.8779  0.6423  0.0661  11.00000  0.05    0.33  
Q12   1   0.7141  0.2074  0.6427  11.00000  0.05    0.31  
Q13   1   0.5339  0.6691  0.1330  11.00000  0.05    0.31  
Q14   1   0.6374  0.5570  0.2937  11.00000  0.05    0.28  
Q15   1   0.7298 -0.0231  0.5950  11.00000  0.05    0.27  
Q16   1   0.7377  0.6208 -0.0634  11.00000  0.05    0.27  
Q17   1   0.8497  0.7079  0.1013  11.00000  0.05    0.27  
Q18   1   0.8165  0.4975 -0.0968  11.00000  0.05    0.27  
Q19   1   0.8197  0.6232 -0.0658  11.00000  0.05    0.25  
Q20   1   0.5235  0.6977  0.0535  11.00000  0.05    0.25  
;
_shelx_res_checksum              43877
####################################################################### 
# 
# 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_8b_H2O
_database_code_depnum_ccdc_archive 'CCDC 1828611'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_vrf_PLAT306_8b_H2O              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1S Check
RESPONSE: The hydrogen atoms of the water were not located. The existence of this molecule in the crystal was proven by analytical (EA) and spectroscopic characterization.
;
# Added during the CSD deposition process: Friday 09 March 2018 10:02 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Br N4 O5 Re S'
_chemical_formula_weight         690.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.6134(3)
_cell_length_b                   11.6521(5)
_cell_length_c                   12.9674(5)
_cell_angle_alpha                65.0899(12)
_cell_angle_beta                 83.9903(15)
_cell_angle_gamma                89.3394(18)
_cell_volume                     1173.14(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8147
_cell_measurement_theta_min      3.78
_cell_measurement_theta_max      67.97

_exptl_crystal_description       irregular
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    13.296
_shelx_estimated_absorpt_T_min   0.197
_shelx_estimated_absorpt_T_max   0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4231
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS-2014/4 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18464
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.781
_diffrn_reflns_theta_max         68.747
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             4074
_reflns_number_gt                3959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+3.7850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4074
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S2 S 0.12176(19) 0.54143(15) 0.21896(13) 0.0451(4) Uani 1 1 d . . . . .
Re1 Re 0.22964(3) 0.36871(2) 0.37930(2) 0.03375(12) Uani 1 1 d . . . . .
C1 C -0.0426(7) 0.4649(6) 0.2174(5) 0.0360(12) Uani 1 1 d . . . . .
C2 C -0.0997(7) 0.2082(6) 0.4875(5) 0.0384(13) Uani 1 1 d . . . . .
C3 C -0.0311(7) 0.1460(6) 0.5984(5) 0.0375(12) Uani 1 1 d . . . . .
C4 C -0.0021(8) 0.2157(6) 0.6596(5) 0.0431(14) Uani 1 1 d . . . . .
H4 H -0.0271 0.3005 0.6324 0.052 Uiso 1 1 calc R U . . .
C5 C 0.0645(8) 0.1576(6) 0.7615(5) 0.0445(14) Uani 1 1 d . . . . .
H5 H 0.0866 0.2042 0.8017 0.053 Uiso 1 1 calc R U . . .
C6 C 0.0985(7) 0.0288(6) 0.8038(5) 0.0409(13) Uani 1 1 d . . . . .
C7 C 0.0543(8) -0.0410(6) 0.7467(5) 0.0462(14) Uani 1 1 d . . . . .
H7 H 0.0685 -0.1279 0.7773 0.055 Uiso 1 1 calc R U . . .
C8 C -0.0102(8) 0.0169(6) 0.6453(5) 0.0450(14) Uani 1 1 d . . . . .
H8 H -0.0399 -0.0310 0.6081 0.054 Uiso 1 1 calc R U . . .
C9 C 0.1801(7) -0.0300(6) 0.9061(5) 0.0411(13) Uani 1 1 d . . . . .
C10 C 0.2867(8) -0.0356(7) 1.0518(5) 0.0462(15) Uani 1 1 d . . . . .
C11 C 0.3404(10) -0.0089(8) 1.1349(6) 0.0600(19) Uani 1 1 d . . . . .
H11 H 0.3147 0.0645 1.1436 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4361(10) -0.0985(9) 1.2061(6) 0.067(2) Uani 1 1 d . . . . .
H12 H 0.4755 -0.0853 1.2644 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4737(10) -0.2082(9) 1.1906(7) 0.073(2) Uani 1 1 d . . . . .
H13 H 0.5382 -0.2663 1.2388 0.087 Uiso 1 1 calc R U . . .
C14 C 0.4170(10) -0.2315(8) 1.1057(7) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.4425 -0.3041 1.0954 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3198(8) -0.1423(6) 1.0354(5) 0.0462(15) Uani 1 1 d . . . . .
C16 C -0.1002(11) 0.6329(8) 0.0348(6) 0.068(2) Uani 1 1 d . . . . .
H16A H -0.1299 0.6994 0.0574 0.102 Uiso 1 1 calc R U . . .
H16B H -0.1595 0.6371 -0.0253 0.102 Uiso 1 1 calc R U . . .
H16C H 0.0092 0.6427 0.0079 0.102 Uiso 1 1 calc R U . . .
C17 C -0.2573(8) 0.1610(8) 0.4814(6) 0.0583(19) Uani 1 1 d . . . . .
H17A H -0.3319 0.2252 0.4738 0.087 Uiso 1 1 calc R U . . .
H17B H -0.2877 0.0863 0.5500 0.087 Uiso 1 1 calc R U . . .
H17C H -0.2538 0.1412 0.4165 0.087 Uiso 1 1 calc R U . . .
C30 C 0.3095(7) 0.2225(7) 0.4997(5) 0.0467(15) Uani 1 1 d . . . . .
C31 C 0.4387(8) 0.4353(6) 0.3355(6) 0.0447(14) Uani 1 1 d . . . . .
C32 C 0.2047(8) 0.4571(7) 0.4765(6) 0.0502(16) Uani 1 1 d . . . . .
N1 N -0.1311(6) 0.5104(6) 0.1328(4) 0.0474(13) Uani 1 1 d . . . . .
H1 H -0.2113 0.4655 0.1355 0.057 Uiso 1 1 calc R U . . .
N2 N -0.0925(6) 0.3521(5) 0.3026(4) 0.0414(11) Uani 1 1 d . . . . .
H2 H -0.1717 0.3131 0.2952 0.050 Uiso 1 1 calc R U . . .
N3 N -0.0196(5) 0.2974(5) 0.4021(4) 0.0336(10) Uani 1 1 d . . . . .
N5 N 0.2492(7) -0.1363(6) 0.9395(5) 0.0495(13) Uani 1 1 d . . . . .
O1 O 0.1957(6) 0.0367(5) 0.9696(4) 0.0485(11) Uani 1 1 d . . . . .
O30 O 0.3615(6) 0.1382(6) 0.5670(5) 0.0699(16) Uani 1 1 d . . . . .
O31 O 0.5648(6) 0.4770(6) 0.3074(5) 0.0663(14) Uani 1 1 d . . . . .
O32 O 0.1928(7) 0.5089(6) 0.5318(5) 0.0711(16) Uani 1 1 d . . . . .
Br1 Br 0.27725(8) 0.24908(7) 0.24630(6) 0.05005(19) Uani 1 1 d . . . . .
O1S O 0.6675(7) 0.2903(6) 0.1860(6) 0.0697(15) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S2 0.0431(8) 0.0458(8) 0.0424(8) -0.0120(6) -0.0160(6) -0.0005(6)
Re1 0.02743(17) 0.04534(19) 0.03208(17) -0.01824(13) -0.01058(10) 0.00375(11)
C1 0.031(3) 0.050(3) 0.031(3) -0.018(2) -0.011(2) 0.008(2)
C2 0.030(3) 0.051(3) 0.033(3) -0.017(3) -0.006(2) 0.002(3)
C3 0.031(3) 0.048(3) 0.029(3) -0.011(2) -0.005(2) 0.005(2)
C4 0.044(3) 0.046(3) 0.038(3) -0.016(3) -0.009(3) 0.009(3)
C5 0.048(4) 0.053(4) 0.036(3) -0.021(3) -0.010(3) 0.005(3)
C6 0.035(3) 0.052(3) 0.029(3) -0.010(2) -0.007(2) -0.005(3)
C7 0.052(4) 0.044(3) 0.040(3) -0.015(3) -0.007(3) 0.002(3)
C8 0.049(4) 0.053(4) 0.035(3) -0.018(3) -0.010(3) -0.001(3)
C9 0.039(3) 0.052(3) 0.030(3) -0.015(3) -0.003(2) 0.004(3)
C10 0.045(3) 0.065(4) 0.028(3) -0.019(3) -0.003(2) -0.007(3)
C11 0.062(5) 0.079(5) 0.040(4) -0.025(4) -0.007(3) -0.008(4)
C12 0.064(5) 0.100(6) 0.036(4) -0.024(4) -0.011(3) -0.017(5)
C13 0.066(5) 0.081(6) 0.049(4) -0.002(4) -0.020(4) -0.009(4)
C14 0.062(5) 0.056(4) 0.056(4) -0.009(3) -0.017(4) -0.004(4)
C15 0.042(3) 0.055(4) 0.036(3) -0.013(3) -0.008(3) -0.006(3)
C16 0.082(6) 0.073(5) 0.040(4) -0.011(4) -0.025(4) 0.006(4)
C17 0.043(4) 0.075(5) 0.043(4) -0.011(3) -0.008(3) -0.012(3)
C30 0.026(3) 0.067(4) 0.040(3) -0.015(3) -0.010(2) 0.001(3)
C31 0.040(3) 0.054(4) 0.051(4) -0.030(3) -0.015(3) 0.013(3)
C32 0.037(3) 0.065(4) 0.049(4) -0.023(3) -0.014(3) 0.009(3)
N1 0.040(3) 0.062(3) 0.038(3) -0.017(2) -0.016(2) 0.007(2)
N2 0.034(2) 0.056(3) 0.032(2) -0.014(2) -0.014(2) -0.001(2)
N3 0.027(2) 0.046(3) 0.030(2) -0.015(2) -0.0133(18) 0.0031(19)
N5 0.052(3) 0.056(3) 0.041(3) -0.019(3) -0.009(2) 0.002(3)
O1 0.052(3) 0.062(3) 0.035(2) -0.022(2) -0.0107(19) 0.004(2)
O30 0.047(3) 0.081(4) 0.062(3) -0.007(3) -0.018(2) 0.019(3)
O31 0.038(3) 0.078(4) 0.085(4) -0.036(3) -0.007(3) -0.007(2)
O32 0.072(4) 0.096(4) 0.083(4) -0.071(4) -0.024(3) 0.017(3)
Br1 0.0440(4) 0.0666(4) 0.0530(4) -0.0379(4) -0.0067(3) 0.0011(3)
O1S 0.052(3) 0.090(4) 0.090(4) -0.058(4) -0.019(3) 0.002(3)

_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
S2 C1 1.688(6) . ?
S2 Re1 2.4644(15) . ?
Re1 C31 1.901(7) . ?
Re1 C32 1.931(8) . ?
Re1 C30 1.942(7) . ?
Re1 N3 2.256(4) . ?
Re1 Br1 2.6362(7) . ?
C1 N1 1.320(7) . ?
C1 N2 1.350(8) . ?
C2 N3 1.292(8) . ?
C2 C17 1.492(9) . ?
C2 C3 1.495(8) . ?
C3 C8 1.383(9) . ?
C3 C4 1.393(9) . ?
C4 C5 1.388(9) . ?
C5 C6 1.403(9) . ?
C6 C7 1.390(9) . ?
C6 C9 1.463(8) . ?
C7 C8 1.374(9) . ?
C9 N5 1.289(9) . ?
C9 O1 1.366(8) . ?
C10 C11 1.364(10) . ?
C10 O1 1.365(8) . ?
C10 C15 1.368(10) . ?
C11 C12 1.396(12) . ?
C12 C13 1.404(14) . ?
C13 C14 1.375(12) . ?
C14 C15 1.398(10) . ?
C15 N5 1.416(8) . ?
C16 N1 1.460(9) . ?
C30 O30 1.130(8) . ?
C31 O31 1.153(8) . ?
C32 O32 1.112(9) . ?
N2 N3 1.390(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S2 Re1 98.5(2) . . ?
C31 Re1 C32 88.0(3) . . ?
C31 Re1 C30 87.3(3) . . ?
C32 Re1 C30 91.4(3) . . ?
C31 Re1 N3 171.0(2) . . ?
C32 Re1 N3 98.6(2) . . ?
C30 Re1 N3 98.6(2) . . ?
C31 Re1 S2 94.8(2) . . ?
C32 Re1 S2 93.3(2) . . ?
C30 Re1 S2 174.9(2) . . ?
N3 Re1 S2 78.76(12) . . ?
C31 Re1 Br1 89.62(19) . . ?
C32 Re1 Br1 177.4(2) . . ?
C30 Re1 Br1 87.7(2) . . ?
N3 Re1 Br1 83.91(12) . . ?
S2 Re1 Br1 87.69(4) . . ?
N1 C1 N2 115.2(5) . . ?
N1 C1 S2 122.6(5) . . ?
N2 C1 S2 122.3(4) . . ?
N3 C2 C17 123.6(5) . . ?
N3 C2 C3 118.9(5) . . ?
C17 C2 C3 117.4(5) . . ?
C8 C3 C4 119.9(5) . . ?
C8 C3 C2 119.8(6) . . ?
C4 C3 C2 120.0(5) . . ?
C5 C4 C3 119.5(6) . . ?
C4 C5 C6 120.2(6) . . ?
C7 C6 C5 118.9(6) . . ?
C7 C6 C9 120.9(6) . . ?
C5 C6 C9 120.2(6) . . ?
C8 C7 C6 120.7(6) . . ?
C7 C8 C3 120.3(6) . . ?
N5 C9 O1 115.3(5) . . ?
N5 C9 C6 126.7(6) . . ?
O1 C9 C6 117.9(6) . . ?
C11 C10 O1 127.9(7) . . ?
C11 C10 C15 124.6(7) . . ?
O1 C10 C15 107.5(5) . . ?
C10 C11 C12 115.9(8) . . ?
C11 C12 C13 120.9(7) . . ?
C14 C13 C12 121.3(8) . . ?
C13 C14 C15 117.6(8) . . ?
C10 C15 C14 119.6(7) . . ?
C10 C15 N5 109.1(6) . . ?
C14 C15 N5 131.1(7) . . ?
O30 C30 Re1 177.3(6) . . ?
O31 C31 Re1 179.0(7) . . ?
O32 C32 Re1 178.8(7) . . ?
C1 N1 C16 123.5(6) . . ?
C1 N2 N3 121.9(5) . . ?
C2 N3 N2 115.5(5) . . ?
C2 N3 Re1 131.1(4) . . ?
N2 N3 Re1 113.1(3) . . ?
C9 N5 C15 103.4(6) . . ?
C10 O1 C9 104.7(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1S 0.86 2.17 2.947(7) 149.4 1_455
N1 H1 O1S 0.86 2.11 2.902(8) 152.3 1_455
C16 H16B Br1 0.96 2.89 3.794(7) 156.6 2_565
C11 H11 Br1 0.93 2.97 3.857(9) 160.4 1_556

_refine_diff_density_max         1.173
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.141

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL ev160114_9_0m in P-1 
CELL 1.54178   8.61340  11.65210  12.96740  65.0899  83.9903  89.3394 
ZERR    2.00   0.00030   0.00050   0.00050   0.0012   0.0015   0.0018 
LATT 1 
SFAC C  H  N  O  S  Br Re 
UNIT 40 32 8 10 2 2 2 
L.S. 10 
ACTA 134 
BOND 
FMAP 2 
PLAN 20 
SIZE 0.061 0.065 0.181 
HTAB N2 O1S_$3 
HTAB N1 O1S_$3 
EQIV $3 x-1, y, z 
HTAB C16 Br1_$2 
EQIV $2 -x, -y+1, -z 
HTAB C11 Br1_$1 
EQIV $1 x, y, z+1 
TEMP 23.000 
OMIT -10 3 2 
OMIT -4 9 12 
OMIT 5 12 4 
WGHT    0.053600    3.785000 
FVAR       0.09865 
S2    5    0.121760    0.541431    0.218958    11.00000    0.04312    0.04578 = 
         0.04236   -0.01203   -0.01600   -0.00050 
RE1   7    0.229640    0.368712    0.379300    11.00000    0.02743    0.04534 = 
         0.03208   -0.01824   -0.01058    0.00375 
C1    1   -0.042638    0.464908    0.217403    11.00000    0.03080    0.04958 = 
         0.03081   -0.01842   -0.01127    0.00796 
C2    1   -0.099719    0.208207    0.487461    11.00000    0.03011    0.05138 = 
         0.03334   -0.01695   -0.00594    0.00240 
C3    1   -0.031136    0.145975    0.598443    11.00000    0.03063    0.04815 = 
         0.02899   -0.01147   -0.00472    0.00453 
C4    1   -0.002103    0.215699    0.659614    11.00000    0.04438    0.04645 = 
         0.03782   -0.01629   -0.00937    0.00925 
AFIX  43 
H4    2   -0.027137    0.300510    0.632432    11.00000   -1.20000 
AFIX   0 
C5    1    0.064479    0.157639    0.761456    11.00000    0.04848    0.05269 = 
         0.03594   -0.02106   -0.00965    0.00542 
AFIX  43 
H5    2    0.086600    0.204225    0.801688    11.00000   -1.20000 
AFIX   0 
C6    1    0.098478    0.028818    0.803832    11.00000    0.03509    0.05163 = 
         0.02930   -0.00987   -0.00665   -0.00519 
C7    1    0.054307   -0.041039    0.746667    11.00000    0.05235    0.04410 = 
         0.03989   -0.01515   -0.00724    0.00223 
AFIX  43 
H7    2    0.068549   -0.127850    0.777307    11.00000   -1.20000 
AFIX   0 
C8    1   -0.010193    0.016862    0.645337    11.00000    0.04864    0.05262 = 
         0.03463   -0.01786   -0.01035   -0.00107 
AFIX  43 
H8    2   -0.039892   -0.030996    0.608133    11.00000   -1.20000 
AFIX   0 
C9    1    0.180058   -0.030009    0.906062    11.00000    0.03861    0.05247 = 
         0.02979   -0.01520   -0.00344    0.00396 
C10   1    0.286743   -0.035613    1.051777    11.00000    0.04493    0.06465 = 
         0.02843   -0.01920   -0.00299   -0.00733 
C11   1    0.340365   -0.008906    1.134876    11.00000    0.06175    0.07892 = 
         0.03996   -0.02496   -0.00741   -0.00793 
AFIX  43 
H11   2    0.314712    0.064499    1.143580    11.00000   -1.20000 
AFIX   0 
C12   1    0.436101   -0.098492    1.206053    11.00000    0.06354    0.09979 = 
         0.03643   -0.02443   -0.01080   -0.01689 
AFIX  43 
H12   2    0.475498   -0.085326    1.264446    11.00000   -1.20000 
AFIX   0 
C13   1    0.473674   -0.208233    1.190611    11.00000    0.06593    0.08051 = 
         0.04916   -0.00223   -0.02010   -0.00902 
AFIX  43 
H13   2    0.538186   -0.266326    1.238776    11.00000   -1.20000 
AFIX   0 
C14   1    0.417026   -0.231518    1.105743    11.00000    0.06189    0.05642 = 
         0.05626   -0.00945   -0.01676   -0.00446 
AFIX  43 
H14   2    0.442488   -0.304051    1.095445    11.00000   -1.20000 
AFIX   0 
C15   1    0.319755   -0.142270    1.035445    11.00000    0.04166    0.05495 = 
         0.03628   -0.01292   -0.00753   -0.00649 
C16   1   -0.100176    0.632896    0.034796    11.00000    0.08166    0.07303 = 
         0.04018   -0.01074   -0.02541    0.00619 
AFIX 137 
H16A  2   -0.129855    0.699358    0.057378    11.00000   -1.50000 
H16B  2   -0.159498    0.637121   -0.025315    11.00000   -1.50000 
H16C  2    0.009161    0.642740    0.007926    11.00000   -1.50000 
AFIX   0 
C17   1   -0.257326    0.161018    0.481401    11.00000    0.04279    0.07524 = 
         0.04350   -0.01103   -0.00842   -0.01168 
AFIX 137 
H17A  2   -0.331862    0.225215    0.473823    11.00000   -1.50000 
H17B  2   -0.287694    0.086318    0.549998    11.00000   -1.50000 
H17C  2   -0.253802    0.141167    0.416483    11.00000   -1.50000 
AFIX   0 
C30   1    0.309535    0.222514    0.499667    11.00000    0.02647    0.06717 = 
         0.04040   -0.01544   -0.01004    0.00120 
C31   1    0.438666    0.435281    0.335451    11.00000    0.03970    0.05396 = 
         0.05080   -0.03011   -0.01499    0.01334 
C32   1    0.204718    0.457117    0.476533    11.00000    0.03717    0.06532 = 
         0.04855   -0.02266   -0.01358    0.00916 
N1    3   -0.131113    0.510388    0.132767    11.00000    0.03997    0.06185 = 
         0.03835   -0.01654   -0.01623    0.00689 
AFIX  43 
H1    2   -0.211267    0.465481    0.135454    11.00000   -1.20000 
AFIX   0 
N2    3   -0.092540    0.352132    0.302633    11.00000    0.03362    0.05599 = 
         0.03198   -0.01360   -0.01421   -0.00084 
AFIX  43 
H2    2   -0.171721    0.313073    0.295185    11.00000   -1.20000 
AFIX   0 
N3    3   -0.019578    0.297373    0.402062    11.00000    0.02692    0.04553 = 
         0.02996   -0.01539   -0.01330    0.00310 
N5    3    0.249223   -0.136277    0.939498    11.00000    0.05182    0.05554 = 
         0.04060   -0.01881   -0.00944    0.00213 
O1    4    0.195688    0.036658    0.969641    11.00000    0.05186    0.06199 = 
         0.03453   -0.02195   -0.01069    0.00408 
O30   4    0.361452    0.138177    0.566980    11.00000    0.04674    0.08053 = 
         0.06151   -0.00738   -0.01844    0.01888 
O31   4    0.564759    0.476986    0.307432    11.00000    0.03775    0.07760 = 
         0.08535   -0.03576   -0.00748   -0.00740 
O32   4    0.192818    0.508916    0.531780    11.00000    0.07236    0.09584 = 
         0.08254   -0.07096   -0.02391    0.01749 
BR1   6    0.277248    0.249082    0.246299    11.00000    0.04400    0.06656 = 
         0.05302   -0.03794   -0.00671    0.00109 
O1S   4    0.667481    0.290279    0.186018    11.00000    0.05188    0.09035 = 
         0.08984   -0.05771   -0.01917    0.00196 
HKLF 4 
  
REM  ev160114_9_0m in P-1 
REM R1 =  0.0344 for    3959 Fo > 4sig(Fo)  and  0.0353 for all    4074 data 
REM    291 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0532      3.8055 
  
REM Highest difference peak  1.173,  deepest hole -1.757,  1-sigma level  0.141 
Q1    1   0.2555  0.4522  0.3602  11.00000  0.05    1.17 
Q2    1   0.2111  0.2809  0.4079  11.00000  0.05    1.14 
Q3    1   0.2194  0.3641  0.3192  11.00000  0.05    1.08 
Q4    1   0.2908  0.4122  0.3075  11.00000  0.05    1.00 
Q5    1   0.1976  0.3552  0.4723  11.00000  0.05    0.96 
Q6    1   0.2501  0.3576  0.4622  11.00000  0.05    0.87 
Q7    1   0.0636  0.3448  0.4046  11.00000  0.05    0.81 
Q8    1   0.3830  0.3612  0.3788  11.00000  0.05    0.70 
Q9    1   0.3013  0.3360  0.2174  11.00000  0.05    0.64 
Q10   1   0.2425  0.2084  0.3393  11.00000  0.05    0.64 
Q11   1   0.4089  0.4784  0.3538  11.00000  0.05    0.55 
Q12   1   0.2571  0.1584  0.2371  11.00000  0.05    0.54 
Q13   1   0.0195  0.4265  0.5661  11.00000  0.05    0.53 
Q14   1   0.6943  0.2552  0.1325  11.00000  0.05    0.52 
Q15   1   0.0539  0.4719  0.2592  11.00000  0.05    0.52 
Q16   1   0.3201  0.2529  0.1587  11.00000  0.05    0.51 
Q17   1   0.0725  0.1892  0.6865  11.00000  0.05    0.50 
Q18   1   0.5328  0.0367  1.1795  11.00000  0.05    0.49 
Q19   1   0.6256  0.3355  0.1317  11.00000  0.05    0.49 
Q20   1   0.5782  0.2331  0.1984  11.00000  0.05    0.47 
;
_shelx_res_checksum              36439



# start Validation Reply Form
_vrf_PLAT234_6b_C7H8             
;
PROBLEM: Large Hirshfeld Difference C4S      --C5S              0.28 Ang.  
RESPONSE: The atoms belong to the toluene solvent molecule whose thermal 
motions are strongly affected by the structural disorder. Anyway, its chemical
entity is not questionated.
;
####################################################################### 
# 
# 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_H2L7_DMSO
_database_code_depnum_ccdc_archive 'CCDC 1828605'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 N4 O2 S2'
_chemical_formula_weight         388.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.0286(3)
_cell_length_b                   7.2375(3)
_cell_length_c                   21.0132(9)
_cell_angle_alpha                93.789(3)
_cell_angle_beta                 96.875(2)
_cell_angle_gamma                116.450(3)
_cell_volume                     941.55(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2685
_cell_measurement_theta_min      6.90
_cell_measurement_theta_max      67.79

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.001
_exptl_absorpt_coefficient_mu    2.734
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4814
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS-2014/4 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9804
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         68.399
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             3346
_reflns_number_gt                1880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3346
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1850
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 1.0321(7) 1.0141(7) 0.3453(2) 0.0442(10) Uani 1 1 d . . . . .
C2 C 0.6937(6) 0.9211(6) 0.19682(19) 0.0387(9) Uani 1 1 d . . . . .
C3 C 0.7092(6) 0.8632(6) 0.12925(19) 0.0387(9) Uani 1 1 d . . . . .
C4 C 0.5537(7) 0.8391(7) 0.0771(2) 0.0486(11) Uani 1 1 d . . . . .
H4 H 0.4363 0.8594 0.0847 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5694(7) 0.7860(7) 0.0146(2) 0.0481(11) Uani 1 1 d . . . . .
H5 H 0.4631 0.7710 -0.0192 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7419(7) 0.7547(6) 0.00147(19) 0.0430(10) Uani 1 1 d . . . . .
C7 C 0.8992(7) 0.7793(7) 0.0534(2) 0.0495(11) Uani 1 1 d . . . . .
H7 H 1.0165 0.7585 0.0459 0.059 Uiso 1 1 calc R U . . .
C8 C 0.8815(7) 0.8334(7) 0.1150(2) 0.0439(10) Uani 1 1 d . . . . .
H8 H 0.9893 0.8509 0.1486 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7621(8) 0.7004(7) -0.0643(2) 0.0492(11) Uani 1 1 d . . . . .
C10 C 0.7295(7) 0.6297(7) -0.1662(2) 0.0477(10) Uani 1 1 d . . . . .
C11 C 0.6689(9) 0.5907(8) -0.2328(2) 0.0605(13) Uani 1 1 d . . . . .
H11 H 0.5457 0.5956 -0.2525 0.073 Uiso 1 1 calc R U . . .
C12 C 0.7953(9) 0.5452(8) -0.2686(2) 0.0597(13) Uani 1 1 d . . . . .
H12 H 0.7574 0.5190 -0.3134 0.072 Uiso 1 1 calc R U . . .
C13 C 0.9800(9) 0.5368(7) -0.2399(2) 0.0577(13) Uani 1 1 d . . . . .
H13 H 1.0617 0.5044 -0.2661 0.069 Uiso 1 1 calc R U . . .
C14 C 1.0451(8) 0.5757(7) -0.1734(2) 0.0524(11) Uani 1 1 d . . . . .
H14 H 1.1698 0.5738 -0.1536 0.063 Uiso 1 1 calc R U . . .
C15 C 0.9099(8) 0.6175(7) -0.1387(2) 0.0461(10) Uani 1 1 d . . . . .
C16 C 0.5132(7) 0.9645(8) 0.2104(2) 0.0507(11) Uani 1 1 d . . . . .
H16A H 0.5270 0.9993 0.2562 0.076 Uiso 1 1 calc R U . . .
H16B H 0.3784 0.8432 0.1949 0.076 Uiso 1 1 calc R U . . .
H16C H 0.5178 1.0789 0.1888 0.076 Uiso 1 1 calc R U . . .
N1 N 1.1710(6) 0.9680(7) 0.32009(18) 0.0583(11) Uani 1 1 d . . . . .
H1A H 1.1458 0.9215 0.2797 0.070 Uiso 1 1 calc R U . . .
H1B H 1.2868 0.9842 0.3441 0.070 Uiso 1 1 calc R U . . .
N2 N 0.8537(5) 0.9836(6) 0.30387(16) 0.0452(9) Uani 1 1 d . . . . .
H2 H 0.7502 0.9988 0.3174 0.054 Uiso 1 1 calc R U . . .
N3 N 0.8451(5) 0.9274(5) 0.23928(15) 0.0413(8) Uani 1 1 d . . . . .
N4 N 0.6359(6) 0.6816(6) -0.11760(16) 0.0464(9) Uani 1 1 d . . . . .
S1 S 1.0655(2) 1.0996(2) 0.42364(5) 0.0607(4) Uani 1 1 d . . . . .
O1 O 0.9324(5) 0.6632(5) -0.07252(14) 0.0527(8) Uani 1 1 d . . . . .
C1S C 0.6931(9) 0.2747(10) 0.4853(3) 0.0742(16) Uani 1 1 d . . . . .
H1S1 H 0.5394 0.2136 0.4825 0.111 Uiso 1 1 calc R U . . .
H1S2 H 0.7606 0.3864 0.5205 0.111 Uiso 1 1 calc R U . . .
H1S3 H 0.7403 0.1710 0.4925 0.111 Uiso 1 1 calc R U . . .
C2S C 0.6393(10) 0.5369(10) 0.4116(3) 0.0808(17) Uani 1 1 d . . . . .
H2S1 H 0.6534 0.5991 0.3723 0.121 Uiso 1 1 calc R U . . .
H2S2 H 0.7071 0.6442 0.4481 0.121 Uiso 1 1 calc R U . . .
H2S3 H 0.4894 0.4565 0.4139 0.121 Uiso 1 1 calc R U . . .
O1S O 0.6321(5) 0.1992(6) 0.35857(17) 0.0739(11) Uani 1 1 d . . . . .
S1S S 0.76480(19) 0.3726(2) 0.41241(6) 0.0638(4) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.043(2) 0.054(3) 0.035(2) 0.0089(19) 0.0080(18) 0.021(2)
C2 0.037(2) 0.037(2) 0.039(2) 0.0048(17) 0.0061(17) 0.0139(19)
C3 0.041(2) 0.039(2) 0.035(2) 0.0049(17) 0.0039(17) 0.0181(19)
C4 0.046(2) 0.060(3) 0.041(3) 0.003(2) 0.0037(19) 0.027(2)
C5 0.050(3) 0.052(3) 0.040(3) 0.005(2) -0.0015(19) 0.024(2)
C6 0.057(3) 0.040(2) 0.032(2) 0.0060(17) 0.0076(18) 0.021(2)
C7 0.055(3) 0.062(3) 0.040(3) 0.008(2) 0.007(2) 0.035(2)
C8 0.049(2) 0.057(3) 0.031(2) 0.0056(18) 0.0016(17) 0.030(2)
C9 0.059(3) 0.040(2) 0.049(3) 0.0079(19) 0.015(2) 0.021(2)
C10 0.056(3) 0.043(2) 0.041(3) 0.0046(19) 0.006(2) 0.020(2)
C11 0.076(3) 0.068(3) 0.040(3) 0.010(2) 0.003(2) 0.035(3)
C12 0.085(4) 0.058(3) 0.037(3) 0.005(2) 0.010(2) 0.034(3)
C13 0.081(4) 0.048(3) 0.048(3) 0.009(2) 0.027(3) 0.029(3)
C14 0.058(3) 0.049(3) 0.054(3) 0.012(2) 0.011(2) 0.027(2)
C15 0.060(3) 0.039(2) 0.035(2) 0.0060(17) 0.007(2) 0.020(2)
C16 0.043(2) 0.068(3) 0.045(3) 0.006(2) 0.0040(19) 0.031(2)
N1 0.050(2) 0.085(3) 0.044(2) -0.0083(19) -0.0035(17) 0.039(2)
N2 0.0415(19) 0.066(2) 0.0308(19) 0.0069(16) 0.0068(14) 0.0263(19)
N3 0.0469(19) 0.050(2) 0.0278(18) 0.0068(14) 0.0062(14) 0.0227(17)
N4 0.055(2) 0.051(2) 0.031(2) 0.0046(15) 0.0041(16) 0.0241(18)
S1 0.0591(7) 0.0920(10) 0.0318(6) 0.0000(6) 0.0034(5) 0.0376(7)
O1 0.062(2) 0.0552(19) 0.0407(18) 0.0076(14) 0.0078(14) 0.0272(17)
C1S 0.069(3) 0.100(4) 0.056(3) -0.003(3) 0.004(3) 0.044(3)
C2S 0.085(4) 0.082(4) 0.067(4) -0.006(3) -0.004(3) 0.037(4)
O1S 0.0536(19) 0.100(3) 0.058(2) -0.0324(19) -0.0058(15) 0.035(2)
S1S 0.0462(7) 0.0798(9) 0.0519(8) -0.0135(6) 0.0017(5) 0.0213(7)

_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
C1 N1 1.317(5) . ?
C1 N2 1.358(5) . ?
C1 S1 1.671(4) . ?
C2 N3 1.286(5) . ?
C2 C3 1.484(6) . ?
C2 C16 1.490(6) . ?
C3 C8 1.384(6) . ?
C3 C4 1.395(6) . ?
C4 C5 1.375(6) . ?
C5 C6 1.383(6) . ?
C6 C7 1.399(6) . ?
C6 C9 1.452(6) . ?
C7 C8 1.362(6) . ?
C9 N4 1.302(6) . ?
C9 O1 1.366(5) . ?
C10 C15 1.371(6) . ?
C10 C11 1.385(6) . ?
C10 N4 1.395(6) . ?
C11 C12 1.361(7) . ?
C12 C13 1.392(7) . ?
C13 C14 1.388(7) . ?
C14 C15 1.385(6) . ?
C15 O1 1.382(5) . ?
N2 N3 1.377(5) . ?
C1S S1S 1.764(6) . ?
C2S S1S 1.768(6) . ?
O1S S1S 1.497(3) . ?

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
N1 C1 N2 116.0(4) . . ?
N1 C1 S1 123.1(3) . . ?
N2 C1 S1 120.8(3) . . ?
N3 C2 C3 114.0(4) . . ?
N3 C2 C16 125.9(4) . . ?
C3 C2 C16 120.1(4) . . ?
C8 C3 C4 116.7(4) . . ?
C8 C3 C2 121.3(4) . . ?
C4 C3 C2 122.0(4) . . ?
C5 C4 C3 121.7(4) . . ?
C4 C5 C6 120.6(4) . . ?
C5 C6 C7 118.2(4) . . ?
C5 C6 C9 121.3(4) . . ?
C7 C6 C9 120.5(4) . . ?
C8 C7 C6 120.3(4) . . ?
C7 C8 C3 122.5(4) . . ?
N4 C9 O1 114.8(4) . . ?
N4 C9 C6 127.8(4) . . ?
O1 C9 C6 117.4(4) . . ?
C15 C10 C11 119.5(4) . . ?
C15 C10 N4 109.4(4) . . ?
C11 C10 N4 131.1(4) . . ?
C12 C11 C10 117.9(5) . . ?
C11 C12 C13 121.8(5) . . ?
C14 C13 C12 121.6(4) . . ?
C15 C14 C13 114.7(5) . . ?
C10 C15 O1 107.4(4) . . ?
C10 C15 C14 124.4(4) . . ?
O1 C15 C14 128.2(4) . . ?
C1 N2 N3 117.4(3) . . ?
C2 N3 N2 120.2(3) . . ?
C9 N4 C10 104.2(4) . . ?
C9 O1 C15 104.3(3) . . ?
O1S S1S C1S 107.0(3) . . ?
O1S S1S C2S 105.0(3) . . ?
C1S S1S C2S 97.3(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 S1S 0.86 3.21 3.818(4) 129.9 1_565
N2 H2 O1S 0.86 2.15 2.922(5) 149.4 1_565
C2S H2S3 S1 0.96 2.99 3.915(7) 161.7 1_445
C2S H2S2 S1 0.96 2.99 3.928(6) 166.4 2_776
N1 H1B O1S 0.86 2.19 2.885(5) 137.6 1_665
C16 H16A O1S 0.96 2.35 3.270(6) 160.1 1_565
C16 H16A O1S 0.96 2.35 3.270(6) 160.1 1_565
N1 H1B O1S 0.86 2.19 2.885(5) 137.6 1_665
C2S H2S2 S1 0.96 2.99 3.928(6) 166.4 2_776
C2S H2S3 S1 0.96 2.99 3.915(7) 161.7 1_445

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-3

_shelx_res_file                  
; 
TITL ev160197_2_0m in P-1 
CELL 1.54178   7.02860   7.23750  21.01320  93.7890  96.8746 116.4495 
ZERR    2.00   0.00030   0.00030   0.00090   0.0025   0.0023   0.0028 
LATT 1 
SFAC C  H  N  O  S 
UNIT 36 40 8 4 4 
L.S. 10 
ACTA 
BOND 
FMAP 2 
PLAN 20 
HTAB N2 S1S_$1 
HTAB N2 O1S_$1 
HTAB C2S S1_$4 
HTAB C2S S1_$3 
HTAB N1 O1S_$2 
HTAB C16 O1S_$1 
SIZE 0.001 0.021 0.075 
HTAB 
EQIV $1 x, y+1, z 
HTAB C16 O1S_$1 
EQIV $2 x+1, y+1, z 
HTAB N1 O1S_$2 
EQIV $3 -x+2, -y+2, -z+1 
HTAB C2S S1_$3 
EQIV $4 x-1, y-1, z 
HTAB C2S S1_$4 
TEMP 23.000 
WGHT    0.076300 
FVAR       0.18906 
C1    1    1.032120    1.014138    0.345268    11.00000    0.04298    0.05403 = 
         0.03544    0.00886    0.00802    0.02131 
C2    1    0.693724    0.921104    0.196825    11.00000    0.03722    0.03656 = 
         0.03895    0.00484    0.00613    0.01393 
C3    1    0.709228    0.863247    0.129252    11.00000    0.04103    0.03944 = 
         0.03455    0.00486    0.00395    0.01813 
C4    1    0.553702    0.839061    0.077069    11.00000    0.04571    0.06041 = 
         0.04103    0.00306    0.00370    0.02691 
AFIX  43 
H4    2    0.436325    0.859353    0.084750    11.00000   -1.20000 
AFIX   0 
C5    1    0.569403    0.785988    0.014553    11.00000    0.05006    0.05248 = 
         0.03978    0.00536   -0.00151    0.02403 
AFIX  43 
H5    2    0.463064    0.770982   -0.019232    11.00000   -1.20000 
AFIX   0 
C6    1    0.741901    0.754730    0.001472    11.00000    0.05700    0.03967 = 
         0.03170    0.00603    0.00758    0.02141 
C7    1    0.899229    0.779270    0.053432    11.00000    0.05516    0.06238 = 
         0.04023    0.00819    0.00741    0.03506 
AFIX  43 
H7    2    1.016498    0.758537    0.045928    11.00000   -1.20000 
AFIX   0 
C8    1    0.881538    0.833381    0.114963    11.00000    0.04875    0.05682 = 
         0.03092    0.00560    0.00157    0.02969 
AFIX  43 
H8    2    0.989316    0.850916    0.148640    11.00000   -1.20000 
AFIX   0 
C9    1    0.762073    0.700367   -0.064290    11.00000    0.05900    0.03999 = 
         0.04851    0.00792    0.01466    0.02082 
C10   1    0.729464    0.629656   -0.166190    11.00000    0.05557    0.04321 = 
         0.04085    0.00461    0.00649    0.01999 
C11   1    0.668889    0.590742   -0.232818    11.00000    0.07573    0.06758 = 
         0.03957    0.00971    0.00282    0.03524 
AFIX  43 
H11   2    0.545700    0.595586   -0.252477    11.00000   -1.20000 
AFIX   0 
C12   1    0.795345    0.545206   -0.268589    11.00000    0.08505    0.05822 = 
         0.03673    0.00521    0.00973    0.03389 
AFIX  43 
H12   2    0.757386    0.518961   -0.313398    11.00000   -1.20000 
AFIX   0 
C13   1    0.979977    0.536835   -0.239944    11.00000    0.08136    0.04805 = 
         0.04782    0.00863    0.02653    0.02925 
AFIX  43 
H13   2    1.061678    0.504390   -0.266072    11.00000   -1.20000 
AFIX   0 
C14   1    1.045140    0.575694   -0.173379    11.00000    0.05812    0.04912 = 
         0.05388    0.01196    0.01140    0.02681 
AFIX  43 
H14   2    1.169809    0.573831   -0.153594    11.00000   -1.20000 
AFIX   0 
C15   1    0.909903    0.617470   -0.138731    11.00000    0.06016    0.03948 = 
         0.03539    0.00599    0.00719    0.02005 
C16   1    0.513185    0.964477    0.210407    11.00000    0.04340    0.06850 = 
         0.04532    0.00610    0.00399    0.03127 
AFIX  33 
H16A  2    0.527025    0.999255    0.256176    11.00000   -1.50000 
H16B  2    0.378372    0.843188    0.194949    11.00000   -1.50000 
H16C  2    0.517833    1.078935    0.188846    11.00000   -1.50000 
AFIX   0 
N1    3    1.170969    0.967957    0.320092    11.00000    0.05003    0.08454 = 
         0.04363   -0.00828   -0.00346    0.03854 
AFIX  93 
H1A   2    1.145774    0.921512    0.279654    11.00000   -1.20000 
H1B   2    1.286824    0.984250    0.344091    11.00000   -1.20000 
AFIX   0 
N2    3    0.853713    0.983636    0.303867    11.00000    0.04148    0.06562 = 
         0.03076    0.00692    0.00683    0.02625 
AFIX  43 
H2    2    0.750212    0.998833    0.317449    11.00000   -1.20000 
AFIX   0 
N3    3    0.845109    0.927409    0.239280    11.00000    0.04692    0.04996 = 
         0.02779    0.00677    0.00618    0.02270 
N4    3    0.635853    0.681557   -0.117595    11.00000    0.05546    0.05096 = 
         0.03135    0.00463    0.00413    0.02408 
S1    5    1.065458    1.099561    0.423639    11.00000    0.05907    0.09204 = 
         0.03182    0.00002    0.00338    0.03756 
O1    4    0.932400    0.663246   -0.072521    11.00000    0.06240    0.05524 = 
         0.04074    0.00763    0.00776    0.02723 
C1S   1    0.693103    0.274746    0.485293    11.00000    0.06912    0.09993 = 
         0.05556   -0.00303    0.00365    0.04374 
AFIX 137 
H1S1  2    0.539423    0.213594    0.482504    11.00000   -1.50000 
H1S2  2    0.760580    0.386373    0.520536    11.00000   -1.50000 
H1S3  2    0.740286    0.170997    0.492503    11.00000   -1.50000 
AFIX   0 
C2S   1    0.639331    0.536887    0.411585    11.00000    0.08516    0.08162 = 
         0.06734   -0.00624   -0.00355    0.03711 
AFIX 137 
H2S1  2    0.653418    0.599137    0.372344    11.00000   -1.50000 
H2S2  2    0.707064    0.644190    0.448051    11.00000   -1.50000 
H2S3  2    0.489366    0.456547    0.413910    11.00000   -1.50000 
AFIX   0 
O1S   4    0.632145    0.199189    0.358569    11.00000    0.05358    0.09988 = 
         0.05781   -0.03244   -0.00580    0.03541 
S1S   5    0.764796    0.372634    0.412412    11.00000    0.04615    0.07979 = 
         0.05189   -0.01349    0.00171    0.02131 
HKLF 4 
 
REM  ev160197_2_0m in P-1 
REM R1 =  0.0622 for    1880 Fo > 4sig(Fo)  and  0.1158 for all    3346 data 
REM    237 parameters refined using      0 restraints 
 
END 
 
WGHT      0.0777      0.0000 
 
REM Instructions for potential hydrogen bonds 
HTAB C16 O1S_$1 
HTAB N1 O1S_$2 
HTAB N2 O1S_$1 
HTAB C2S S1_$3 
HTAB C2S S1_$4 
 
REM Highest difference peak  0.300,  deepest hole -0.318,  1-sigma level  0.068 
Q1    1   0.5420  0.3115  0.3988  11.00000  0.05    0.30 
Q2    1   0.9481  0.3717  0.4201  11.00000  0.05    0.29 
Q3    1   0.7669  0.4855  0.5200  11.00000  0.05    0.28 
Q4    1   0.9450  0.8607  0.2325  11.00000  0.05    0.26 
Q5    1   0.8555  1.0394  0.4159  11.00000  0.05    0.26 
Q6    1   0.6702  0.7466  0.0298  11.00000  0.05    0.26 
Q7    1   0.6204  0.1422  0.4022  11.00000  0.05    0.25 
Q8    1   0.7071  0.8038  0.1068  11.00000  0.05    0.25 
Q9    1   0.9698  0.9481  0.3166  11.00000  0.05    0.25 
Q10   1   0.8322  0.6195 -0.1659  11.00000  0.05    0.24 
Q11   1   1.0703  1.2949  0.4329  11.00000  0.05    0.24 
Q12   1   0.5196  0.6724 -0.1033  11.00000  0.05    0.24 
Q13   1   0.8203  0.8208  0.0369  11.00000  0.05    0.23 
Q14   1   0.9111  1.1128  0.4396  11.00000  0.05    0.23 
Q15   1   0.7117  0.4372  0.5774  11.00000  0.05    0.22 
Q16   1   0.8279  0.5078 -0.3738  11.00000  0.05    0.22 
Q17   1   0.8215  0.8378  0.1411  11.00000  0.05    0.22 
Q18   1   0.9971  0.8907  0.4118  11.00000  0.05    0.22 
Q19   1   1.2703  1.1135  0.4361  11.00000  0.05    0.22 
Q20   1   0.8066  0.5615  0.4248  11.00000  0.05    0.21 
;
_shelx_res_checksum              63407
####################################################################### 
# 
# 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_H2L5
_database_code_depnum_ccdc_archive 'CCDC 1828604'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H16 N4 S2'
_chemical_formula_weight         340.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   24.5508(5)
_cell_length_b                   4.84793(9)
_cell_length_c                   31.3250(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.7736(9)
_cell_angle_gamma                90
_cell_volume                     3569.68(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7136
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      68.06

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    2.728
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker_CCD_Smart_6000
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16193
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.947
_diffrn_reflns_theta_max         68.231
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3189
_reflns_number_gt                2850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1806P)²+3.5379P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3189
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   0.617
_refine_ls_restrained_S_all      0.617
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S2 S 0.11323(2) -0.18802(10) 0.09388(2) 0.0521(2) Uani 1 1 d . . . . .
S1 S -0.24797(2) 1.39959(12) 0.06502(2) 0.0619(2) Uani 1 1 d . . . . .
N2 N -0.17336(6) 1.0360(3) 0.05364(5) 0.0487(4) Uani 1 1 d . . . . .
H2 H -0.1909 1.0405 0.0256 0.058 Uiso 1 1 calc R U . . .
N3 N -0.12772(6) 0.8639(3) 0.07013(5) 0.0471(4) Uani 1 1 d . . . . .
C8 C -0.04150(8) 0.5013(4) 0.11003(6) 0.0503(4) Uani 1 1 d . . . . .
H8 H -0.0568 0.6113 0.1280 0.060 Uiso 1 1 calc R U . . .
C6 C 0.02672(7) 0.1590(3) 0.10368(6) 0.0432(4) Uani 1 1 d . . . . .
N4 N 0.08545(6) -0.1067(3) 0.16643(5) 0.0477(4) Uani 1 1 d . . . . .
C9 C 0.07250(7) -0.0351(4) 0.12496(6) 0.0429(4) Uani 1 1 d . . . . .
C3 C -0.06385(7) 0.5182(4) 0.06370(6) 0.0423(4) Uani 1 1 d . . . . .
C7 C 0.00283(8) 0.3253(4) 0.12972(6) 0.0495(4) Uani 1 1 d . . . . .
H7 H 0.0168 0.3178 0.1606 0.059 Uiso 1 1 calc R U . . .
C11 C 0.12920(8) -0.2998(4) 0.17608(6) 0.0448(4) Uani 1 1 d . . . . .
N1 N -0.15791(8) 1.1890(4) 0.12442(6) 0.0625(5) Uani 1 1 d . . . . .
H1 H -0.1298 1.0756 0.1308 0.075 Uiso 1 1 calc R U . . .
C2 C -0.11267(7) 0.7017(4) 0.04318(6) 0.0444(4) Uani 1 1 d . . . . .
C5 C 0.00564(9) 0.1780(4) 0.05761(6) 0.0515(5) Uani 1 1 d . . . . .
H5 H 0.0218 0.0718 0.0397 0.062 Uiso 1 1 calc R U . . .
C10 C 0.15003(8) -0.3717(4) 0.14069(6) 0.0460(4) Uani 1 1 d . . . . .
C4 C -0.03925(9) 0.3536(4) 0.03792(6) 0.0497(4) Uani 1 1 d . . . . .
H4 H -0.0531 0.3614 0.0070 0.060 Uiso 1 1 calc R U . . .
C1 C -0.19015(8) 1.1993(4) 0.08282(7) 0.0496(4) Uani 1 1 d . . . . .
C13 C 0.19412(10) -0.6197(5) 0.22191(7) 0.0605(5) Uani 1 1 d . . . . .
H13 H 0.2092 -0.7075 0.2492 0.073 Uiso 1 1 calc R U . . .
C16 C -0.14201(11) 0.6882(5) -0.00565(7) 0.0683(6) Uani 1 1 d . . . . .
H16A H -0.1806 0.6289 -0.0103 0.102 Uiso 1 1 calc R U . . .
H16B H -0.1226 0.5594 -0.0194 0.102 Uiso 1 1 calc R U . . .
H16C H -0.1417 0.8674 -0.0186 0.102 Uiso 1 1 calc R U . . .
C12 C 0.15192(9) -0.4258(5) 0.21759(7) 0.0584(5) Uani 1 1 d . . . . .
H12 H 0.1388 -0.3797 0.2417 0.070 Uiso 1 1 calc R U . . .
C14 C 0.21460(9) -0.6865(4) 0.18633(8) 0.0593(5) Uani 1 1 d . . . . .
H14 H 0.2435 -0.8164 0.1903 0.071 Uiso 1 1 calc R U . . .
C15 C 0.19305(9) -0.5646(4) 0.14528(7) 0.0562(5) Uani 1 1 d . . . . .
H15 H 0.2068 -0.6099 0.1215 0.067 Uiso 1 1 calc R U . . .
C17 C -0.16686(14) 1.3570(7) 0.16012(9) 0.0883(9) Uani 1 1 d . . . . .
H17A H -0.1606 1.5475 0.1546 0.132 Uiso 1 1 calc R U . . .
H17B H -0.1407 1.3017 0.1880 0.132 Uiso 1 1 calc R U . . .
H17C H -0.2052 1.3331 0.1614 0.132 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S2 0.0534(3) 0.0596(3) 0.0449(3) 0.00475(18) 0.0168(2) 0.0173(2)
S1 0.0516(3) 0.0658(4) 0.0698(4) -0.0029(2) 0.0199(3) 0.0202(2)
N2 0.0446(8) 0.0491(8) 0.0518(8) 0.0000(7) 0.0129(6) 0.0112(6)
N3 0.0410(8) 0.0442(8) 0.0569(9) 0.0004(6) 0.0157(7) 0.0079(6)
C8 0.0513(10) 0.0538(10) 0.0467(9) -0.0040(8) 0.0152(8) 0.0131(8)
C6 0.0382(8) 0.0421(8) 0.0486(9) 0.0004(7) 0.0117(7) 0.0033(7)
N4 0.0467(8) 0.0502(8) 0.0452(8) -0.0007(6) 0.0116(6) 0.0084(6)
C9 0.0407(8) 0.0432(8) 0.0442(9) -0.0016(7) 0.0113(7) 0.0034(7)
C3 0.0383(8) 0.0409(8) 0.0484(9) 0.0002(7) 0.0134(7) 0.0027(7)
C7 0.0502(10) 0.0545(10) 0.0426(9) -0.0011(7) 0.0113(8) 0.0087(8)
C11 0.0416(9) 0.0434(9) 0.0464(9) -0.0022(7) 0.0081(7) 0.0034(7)
N1 0.0593(10) 0.0714(12) 0.0555(10) -0.0077(8) 0.0148(8) 0.0177(8)
C2 0.0418(9) 0.0431(9) 0.0491(10) 0.0036(7) 0.0146(7) 0.0063(7)
C5 0.0516(10) 0.0576(11) 0.0462(10) -0.0021(8) 0.0155(8) 0.0164(8)
C10 0.0438(9) 0.0446(9) 0.0460(9) -0.0003(7) 0.0073(7) 0.0041(7)
C4 0.0503(10) 0.0553(10) 0.0429(9) 0.0034(8) 0.0126(8) 0.0133(8)
C1 0.0471(10) 0.0457(10) 0.0599(11) -0.0019(8) 0.0214(8) 0.0032(7)
C13 0.0625(12) 0.0578(11) 0.0527(11) 0.0079(9) 0.0032(9) 0.0109(9)
C16 0.0689(14) 0.0777(15) 0.0535(12) -0.0027(10) 0.0102(10) 0.0334(12)
C12 0.0628(12) 0.0632(12) 0.0462(10) 0.0034(9) 0.0112(9) 0.0121(10)
C14 0.0532(11) 0.0533(11) 0.0650(12) 0.0004(9) 0.0066(9) 0.0164(9)
C15 0.0536(11) 0.0557(11) 0.0592(11) -0.0037(9) 0.0163(9) 0.0106(9)
C17 0.0890(19) 0.110(2) 0.0665(15) -0.0243(15) 0.0236(14) 0.0202(16)

_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
S2 C10 1.7305(18) . ?
S2 C9 1.7491(17) . ?
S1 C1 1.6770(19) . ?
N2 C1 1.360(3) . ?
N2 N3 1.373(2) . ?
N3 C2 1.284(2) . ?
C8 C7 1.381(3) . ?
C8 C3 1.398(3) . ?
C6 C5 1.388(3) . ?
C6 C7 1.391(3) . ?
C6 C9 1.470(2) . ?
N4 C9 1.292(2) . ?
N4 C11 1.391(2) . ?
C3 C4 1.391(3) . ?
C3 C2 1.482(2) . ?
C11 C10 1.393(3) . ?
C11 C12 1.399(3) . ?
N1 C1 1.316(3) . ?
N1 C17 1.451(3) . ?
C2 C16 1.492(3) . ?
C5 C4 1.388(3) . ?
C10 C15 1.387(3) . ?
C13 C12 1.376(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.375(3) . ?

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
C10 S2 C9 89.38(8) . . ?
C1 N2 N3 118.26(16) . . ?
C2 N3 N2 118.91(16) . . ?
C7 C8 C3 121.50(17) . . ?
C5 C6 C7 118.51(16) . . ?
C5 C6 C9 121.39(16) . . ?
C7 C6 C9 120.09(17) . . ?
C9 N4 C11 110.48(15) . . ?
N4 C9 C6 124.20(16) . . ?
N4 C9 S2 115.54(13) . . ?
C6 C9 S2 120.26(13) . . ?
C4 C3 C8 117.59(16) . . ?
C4 C3 C2 121.64(16) . . ?
C8 C3 C2 120.76(16) . . ?
C8 C7 C6 120.50(18) . . ?
N4 C11 C10 115.69(16) . . ?
N4 C11 C12 124.88(17) . . ?
C10 C11 C12 119.41(17) . . ?
C1 N1 C17 124.09(19) . . ?
N3 C2 C3 115.64(16) . . ?
N3 C2 C16 123.74(16) . . ?
C3 C2 C16 120.61(16) . . ?
C4 C5 C6 120.83(17) . . ?
C15 C10 C11 122.00(18) . . ?
C15 C10 S2 129.11(16) . . ?
C11 C10 S2 108.89(13) . . ?
C5 C4 C3 121.04(18) . . ?
N1 C1 N2 115.55(17) . . ?
N1 C1 S1 124.10(15) . . ?
N2 C1 S1 120.34(15) . . ?
C12 C13 C14 121.16(19) . . ?
C13 C12 C11 118.5(2) . . ?
C15 C14 C13 121.37(19) . . ?
C14 C15 C10 117.6(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 S1 0.86 2.82 3.6741(17) 175.0 7_475
C16 H16B S2 0.96 3.01 3.892(2) 153.7 5
C16 H16C S1 0.96 2.91 3.442(2) 116.4 7_475

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.043

_shelxl_version_number           2013-3

_shelx_res_file                  
; 
TITL ev133254_7_0m in C2/c 
CELL 1.54178  24.55080   4.84793  31.32496  90.0000 106.7736  90.0000 
ZERR    8.00   0.00048   0.00009   0.00062   0.0000   0.0009   0.0000 
LATT 7 
SYMM -X, Y, 0.5-Z 
SFAC C  H  N  S 
UNIT 136 128 32 16 
L.S. 5 0   14 
ACTA 
EQIV $1 -x-1/2, -y+5/2, -z 
HTAB N2 S1_$1 
EQIV $2 -x, -y, -z 
HTAB C16 S2_$2 
HTAB C16 S1_$1 
BOND 
FMAP 2 
PLAN 20 
SIZE 0.024 0.046 0.209 
TEMP 23.000 
ABIN 
WGHT    0.180600    3.537900 
FVAR       0.07319 
MOLE 1 
S2    4    0.113226   -0.188020    0.093880    11.00000    0.05341    0.05963 = 
         0.04489    0.00475    0.01677    0.01730 
S1    4   -0.247973    1.399591    0.065019    11.00000    0.05161    0.06580 = 
         0.06976   -0.00294    0.01988    0.02019 
N2    3   -0.173365    1.036014    0.053636    11.00000    0.04455    0.04910 = 
         0.05179   -0.00001    0.01293    0.01120 
AFIX  43 
H2    2   -0.190886    1.040467    0.025582    11.00000   -1.20000 
AFIX   0 
N3    3   -0.127722    0.863926    0.070129    11.00000    0.04102    0.04417 = 
         0.05695    0.00039    0.01569    0.00794 
C8    1   -0.041504    0.501341    0.110025    11.00000    0.05128    0.05378 = 
         0.04666   -0.00398    0.01524    0.01307 
AFIX  43 
H8    2   -0.056847    0.611252    0.127991    11.00000   -1.20000 
AFIX   0 
C6    1    0.026717    0.159007    0.103676    11.00000    0.03819    0.04213 = 
         0.04861    0.00044    0.01169    0.00334 
N4    3    0.085450   -0.106721    0.166427    11.00000    0.04672    0.05018 = 
         0.04517   -0.00068    0.01157    0.00837 
C9    1    0.072502   -0.035069    0.124965    11.00000    0.04070    0.04316 = 
         0.04420   -0.00161    0.01129    0.00338 
C3    1   -0.063853    0.518153    0.063703    11.00000    0.03831    0.04086 = 
         0.04841    0.00018    0.01343    0.00270 
C7    1    0.002834    0.325274    0.129719    11.00000    0.05017    0.05450 = 
         0.04260   -0.00107    0.01131    0.00866 
AFIX  43 
H7    2    0.016837    0.317783    0.160629    11.00000   -1.20000 
AFIX   0 
C11   1    0.129197   -0.299831    0.176076    11.00000    0.04159    0.04340 = 
         0.04642   -0.00216    0.00810    0.00336 
N1    3   -0.157908    1.189014    0.124420    11.00000    0.05935    0.07139 = 
         0.05554   -0.00769    0.01476    0.01770 
AFIX  43 
H1    2   -0.129774    1.075609    0.130842    11.00000   -1.20000 
AFIX   0 
C2    1   -0.112669    0.701668    0.043176    11.00000    0.04180    0.04309 = 
         0.04913    0.00358    0.01456    0.00631 
C5    1    0.005644    0.178031    0.057607    11.00000    0.05161    0.05756 = 
         0.04616   -0.00210    0.01553    0.01640 
AFIX  43 
H5    2    0.021804    0.071820    0.039718    11.00000   -1.20000 
AFIX   0 
C10   1    0.150035   -0.371717    0.140686    11.00000    0.04378    0.04458 = 
         0.04597   -0.00034    0.00730    0.00410 
C4    1   -0.039245    0.353606    0.037916    11.00000    0.05033    0.05533 = 
         0.04294    0.00338    0.01259    0.01325 
AFIX  43 
H4    2   -0.053086    0.361354    0.006998    11.00000   -1.20000 
AFIX   0 
C1    1   -0.190150    1.199265    0.082819    11.00000    0.04712    0.04570 = 
         0.05985   -0.00192    0.02138    0.00315 
C13   1    0.194120   -0.619695    0.221912    11.00000    0.06250    0.05775 = 
         0.05272    0.00787    0.00323    0.01089 
AFIX  43 
H13   2    0.209171   -0.707465    0.249178    11.00000   -1.20000 
AFIX   0 
C16   1   -0.142014    0.688153   -0.005646    11.00000    0.06894    0.07770 = 
         0.05355   -0.00270    0.01025    0.03343 
AFIX 137 
H16A  2   -0.180610    0.628909   -0.010337    11.00000   -1.50000 
H16B  2   -0.122580    0.559445   -0.019410    11.00000   -1.50000 
H16C  2   -0.141732    0.867409   -0.018603    11.00000   -1.50000 
AFIX   0 
C12   1    0.151923   -0.425842    0.217585    11.00000    0.06283    0.06318 = 
         0.04617    0.00336    0.01115    0.01207 
AFIX  43 
H12   2    0.138817   -0.379676    0.241707    11.00000   -1.20000 
AFIX   0 
C14   1    0.214596   -0.686474    0.186329    11.00000    0.05319    0.05329 = 
         0.06496    0.00042    0.00663    0.01639 
AFIX  43 
H14   2    0.243504   -0.816409    0.190321    11.00000   -1.20000 
AFIX   0 
C15   1    0.193049   -0.564595    0.145277    11.00000    0.05356    0.05572 = 
         0.05922   -0.00370    0.01628    0.01056 
AFIX  43 
H15   2    0.206820   -0.609860    0.121456    11.00000   -1.20000 
AFIX   0 
C17   1   -0.166855    1.357035    0.160117    11.00000    0.08900    0.11008 = 
         0.06649   -0.02431    0.02364    0.02018 
AFIX 137 
H17A  2   -0.160605    1.547509    0.154585    11.00000   -1.50000 
H17B  2   -0.140725    1.301656    0.187966    11.00000   -1.50000 
H17C  2   -0.205157    1.333143    0.161427    11.00000   -1.50000 
AFIX   0 
HKLF 4 
 
REM  ev133254_7_0m in C2/c 
REM R1 =  0.0376 for    2850 Fo > 4sig(Fo)  and  0.0419 for all    3189 data 
REM    210 parameters refined using      0 restraints 
 
END 
 
WGHT      0.0656      1.5298 
 
REM Highest difference peak  0.294,  deepest hole -0.190,  1-sigma level  0.043 
Q1    1  -0.2274  1.4082  0.0924  11.00000  0.05    0.29 
Q2    1   0.0841 -0.1335  0.1054  11.00000  0.05    0.27 
Q3    1   0.1321 -0.3165  0.1132  11.00000  0.05    0.25 
Q4    1   0.0498  0.0843  0.1134  11.00000  0.05    0.23 
Q5    1   0.0010  0.2007  0.1151  11.00000  0.05    0.22 
Q6    1  -0.0246  0.3155  0.1301  11.00000  0.05    0.21 
Q7    1   0.1077 -0.1860  0.1752  11.00000  0.05    0.21 
Q8    1  -0.1111  0.6986 -0.0227  11.00000  0.05    0.20 
Q9    1  -0.2612  1.2292  0.0603  11.00000  0.05    0.20 
Q10   1  -0.0891  0.6204  0.0545  11.00000  0.05    0.20 
Q11   1  -0.0545  0.5259  0.0867  11.00000  0.05    0.19 
Q12   1  -0.0184  0.3727  0.1211  11.00000  0.05    0.19 
Q13   1   0.0198  0.1791  0.0835  11.00000  0.05    0.19 
Q14   1  -0.0496  0.4955  0.0545  11.00000  0.05    0.17 
Q15   1  -0.0137  0.2894  0.0533  11.00000  0.05    0.17 
Q16   1  -0.2893  1.3519  0.0766  11.00000  0.05    0.17 
Q17   1   0.1504 -0.3035  0.1610  11.00000  0.05    0.17 
Q18   1  -0.1178  0.7448  0.0217  11.00000  0.05    0.16 
Q19   1   0.1115 -0.6123  0.1077  11.00000  0.05    0.16 
Q20   1   0.0706 -0.0675  0.1890  11.00000  0.05    0.16 
;
_shelx_res_checksum              64114

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    9    3   26     -0.25      0.00 
   11    3   26     -0.15      0.00 
  -18    4   26     -0.09      0.00 
  -16    4   26     -0.06      0.00 
  -14    4   26     -0.02      0.00 
    2    4   26     -0.34      0.00 
    4    4   26     -0.13      0.00 
    6    4   26     -0.02      0.00 
  -27    1   27     -0.11      0.00 
   15    1   27      0.16      0.00 
  -26    2   27     -0.29      0.00 
  -24    2   27     -0.32      0.00 
   12    2   27     -0.17      0.00 
   14    2   27     -0.11      0.00 
  -23    3   27      0.22      0.00 
  -21    3   27      0.12      0.00 
    9    3   27     -0.02      0.00 
   11    3   27      0.06      0.00 
  -18    4   27     -0.13      0.00 
  -16    4   27     -0.02      0.00 
  -14    4   27      0.20      0.00 
  -12    4   27      0.37      0.00 
   -4    4   27     -0.08      0.00 
   -2    4   27     -0.15      0.00 
    0    4   27     -0.10      0.00 
    2    4   27     -0.08      0.00 
    4    4   27     -0.17      0.00 
    6    4   27     -0.25      0.00 
  -28    0   28     -0.14      0.00 
  -26    0   28     -0.25      0.00 
   14    0   28     -0.09      0.00 
   16    0   28     -0.07      0.00 
  -27    1   28     -0.37      0.00 
  -25    1   28     -0.31      0.00 
   13    1   28     -0.18      0.00 
   15    1   28     -0.25      0.00 
  -26    2   28     -0.14      0.00 
  -24    2   28     -0.06      0.00 
   10    2   28      0.36      0.00 
   12    2   28      0.21      0.00 
  -23    3   28      0.24      0.00 
  -21    3   28      0.37      0.00 
  -19    3   28      0.36      0.00 
    7    3   28      0.03      0.00 
    9    3   28      0.21      0.00 
  -16    4   28      0.04      0.00 
  -14    4   28     -0.02      0.00 
  -12    4   28     -0.07      0.00 
  -10    4   28     -0.04      0.00 
   -8    4   28      0.11      0.00 
   -6    4   28      0.34      0.00 
   -4    4   28      0.55      0.00 
   -2    4   28      0.60      0.00 
    0    4   28      0.43      0.00 
    2    4   28      0.16      0.00 
    4    4   28     -0.02      0.00 
  -27    1   29     -0.01      0.00 
  -25    1   29     -0.10      0.00 
   11    1   29     -0.48      0.00 
   13    1   29     -0.35      0.00 
  -24    2   29      0.26      0.00 
  -22    2   29      0.42      0.00 
   10    2   29      0.24      0.00 
   12    2   29      0.15      0.00 
  -21    3   29     -0.04      0.00 
  -19    3   29      0.15      0.00 
    3    3   29     -0.27      0.00 
    5    3   29     -0.07      0.00 
    7    3   29      0.01      0.00 
    9    3   29      0.00      0.00 
  -16    4   29     -0.04      0.00 
  -14    4   29     -0.29      0.00 
  -12    4   29     -0.47      0.00 
  -10    4   29     -0.45      0.00 
   -8    4   29     -0.27      0.00 
   -6    4   29     -0.06      0.00 
   -4    4   29      0.04      0.00 
   -2    4   29      0.00      0.00 
    0    4   29     -0.06      0.00 
    2    4   29     -0.02      0.00 
  -26    0   30      0.10      0.00 
  -24    0   30      0.07      0.00 
   12    0   30      0.00      0.00 
   14    0   30      0.05      0.00 
  -27    1   30      0.22      0.00 
  -25    1   30      0.06      0.00 
   11    1   30      0.04      0.00 
   13    1   30      0.20      0.00 
  -24    2   30     -0.06      0.00 
  -22    2   30     -0.15      0.00 
    8    2   30     -0.36      0.00 
   10    2   30     -0.29      0.00 
  -21    3   30     -0.20      0.00 
  -19    3   30     -0.15      0.00 
  -17    3   30     -0.04      0.00 
    3    3   30      1.23      0.00 
    5    3   30      0.48      0.00 
    7    3   30     -0.08      0.00 
  -14    4   30      0.07      0.00 
  -12    4   30      0.09      0.00 
  -10    4   30      0.03      0.00 
   -8    4   30     -0.13      0.00 
   -6    4   30     -0.35      0.00 
   -4    4   30     -0.50      0.00 
   -2    4   30     -0.44      0.00 
    0    4   30     -0.18      0.00 
  -25    1   31      0.23      0.00 
  -23    1   31      0.10      0.00 
    9    1   31      0.29      0.00 
   11    1   31      0.37      0.00 
  -24    2   31     -0.24      0.00 
  -22    2   31     -0.41      0.00 
  -20    2   31     -0.49      0.00 
    6    2   31     -0.21      0.00 
    8    2   31     -0.26      0.00 
   10    2   31     -0.20      0.00 
  -19    3   31     -0.11      0.00 
  -17    3   31     -0.08      0.00 
  -15    3   31      0.07      0.00 
    1    3   31      0.28      0.00 
    3    3   31      0.14      0.00 
    5    3   31      0.04      0.00 
  -12    4   31      0.42      0.00 
  -10    4   31      0.34      0.00 
   -8    4   31      0.15      0.00 
   -6    4   31      0.02      0.00 
   -4    4   31      0.06      0.00 
   -2    4   31      0.17      0.00 
  -26    0   32     -0.08      0.00 
  -24    0   32     -0.07      0.00 
    8    0   32     -0.07      0.00 
   10    0   32      0.08      0.00 
  -25    1   32      0.05      0.00 
  -23    1   32      0.40      0.00 
    7    1   32     -0.09      0.00 
    9    1   32      0.01      0.00 
   11    1   32     -0.06      0.00 
  -22    2   32      0.02      0.00 
  -20    2   32     -0.13      0.00 
    4    2   32     -0.06      0.00 
    6    2   32      0.23      0.00 
    8    2   32      0.30      0.00 
  -19    3   32     -0.01      0.00 
  -17    3   32     -0.08      0.00 
  -15    3   32     -0.09      0.00 
  -13    3   32     -0.03      0.00 
  -11    3   32      0.13      0.00 
   -3    3   32     -0.65      0.00 
   -1    3   32     -1.35      0.00 
    1    3   32     -1.50      0.00 
    3    3   32     -0.99      0.00 
    5    3   32     -0.26      0.00 
  -23    1   33     -0.05      0.00 
  -21    1   33      0.32      0.00 
    7    1   33      0.02      0.00 
    9    1   33     -0.17      0.00 
  -22    2   33      0.31      0.00 
  -20    2   33      0.28      0.00 
  -18    2   33     -0.03      0.00 
    2    2   33      0.03      0.00 
    4    2   33      0.13      0.00 
    6    2   33      0.21      0.00 
  -17    3   33      0.06      0.00 
  -15    3   33     -0.02      0.00 
  -13    3   33     -0.07      0.00 
  -11    3   33     -0.04      0.00 
   -9    3   33      0.02      0.00 
   -7    3   33      0.01      0.00 
   -5    3   33     -0.12      0.00 
   -3    3   33     -0.25      0.00 
   -1    3   33     -0.25      0.00 
    1    3   33     -0.14      0.00 
    3    3   33     -0.04      0.00 
  -24    0   34      0.14      0.00 
  -22    0   34     -0.08      0.00 
  -20    0   34     -0.46      0.00 
    6    0   34      0.26      0.00 
    8    0   34      0.03      0.00 
  -23    1   34     -0.25      0.00 
  -21    1   34     -0.38      0.00 
  -19    1   34     -0.39      0.00 
    5    1   34      0.26      0.00 
    7    1   34      0.09      0.00 
  -20    2   34      0.25      0.00 
  -18    2   34      0.34      0.00 
  -16    2   34      0.24      0.00 
    0    2   34      0.00      0.00 
    2    2   34      0.03      0.00 
    4    2   34     -0.09      0.00 
    6    2   34     -0.20      0.00 
  -15    3   34      0.04      0.00 
  -13    3   34     -0.09      0.00 
  -11    3   34     -0.26      0.00 
   -9    3   34     -0.36      0.00 
   -7    3   34     -0.24      0.00 
   -5    3   34      0.18      0.00 
   -3    3   34      0.79      0.00 
   -1    3   34      1.20      0.00 
    1    3   34      1.10      0.00 
  -23    1   35     -0.02      0.00 
  -21    1   35     -0.26      0.00 
  -19    1   35     -0.30      0.00 
  -17    1   35     -0.06      0.00 
    3    1   35     -0.19      0.00 
    5    1   35     -0.20      0.00 
    7    1   35     -0.06      0.00 
  -20    2   35     -0.09      0.00 
  -18    2   35      0.16      0.00 
  -16    2   35      0.46      0.00 
  -14    2   35      0.64      0.00 
  -12    2   35      0.63      0.00 
   -2    2   35     -0.21      0.00 
    0    2   35     -0.12      0.00 
    2    2   35     -0.08      0.00 
    4    2   35     -0.11      0.00 
  -13    3   35     -0.08      0.00 
  -11    3   35     -0.09      0.00 
   -9    3   35     -0.07      0.00 
   -7    3   35      0.02      0.00 
   -5    3   35      0.16      0.00 
   -3    3   35      0.23      0.00 
  -22    0   36     -0.07      0.00 
  -20    0   36      0.10      0.00 
  -18    0   36      0.40      0.00 
  -16    0   36      0.75      0.00 
    0    0   36     -0.01      0.00 
    2    0   36     -0.26      0.00 
    4    0   36     -0.33      0.00 
    6    0   36     -0.22      0.00 
  -21    1   36      0.11      0.00 
  -19    1   36      0.09      0.00 
  -17    1   36      0.17      0.00 
  -15    1   36      0.28      0.00 
   -1    1   36      0.36      0.00 
    1    1   36     -0.02      0.00 
    3    1   36     -0.25      0.00 
    5    1   36     -0.23      0.00 
  -18    2   36     -0.25      0.00 
  -16    2   36     -0.13      0.00 
  -14    2   36      0.04      0.00 
  -12    2   36      0.08      0.00 
  -10    2   36      0.01      0.00 
   -8    2   36      0.02      0.00 
   -6    2   36      0.18      0.00 
   -4    2   36      0.33      0.00 
   -2    2   36      0.30      0.00 
    0    2   36      0.16      0.00 
    2    2   36      0.08      0.00 
   -9    3   36      0.27      0.00 
   -7    3   36      0.08      0.00 
    0    0    0      0.00      0.00 
# SQUEEZE RESULTS (Version = 150216) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_ 
  _platon_squeeze_void_nr 
  _platon_squeeze_void_average_x 
  _platon_squeeze_void_average_y 
  _platon_squeeze_void_average_z 
  _platon_squeeze_void_volume 
  _platon_squeeze_void_count_electrons 
  _platon_squeeze_void_content 
   1  1.000 -0.076  0.250       106        25 ' ' 
   2  0.500 -0.023  0.250       106        25 ' ' 
   3  1.000 -0.006  0.750       106        25 ' ' 
   4  0.500 -0.102  0.750       106        25 ' ' 
_platon_squeeze_void_probe_radius                  1.20 
_platon_squeeze_details 
;
_shelx_fab_checksum              26036
####################################################################### 
# 
# 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_6c
_database_code_depnum_ccdc_archive 'CCDC 1828615'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H50 N8 O6 Re2 S4'
_chemical_formula_weight         1527.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.6843(2)
_cell_length_b                   12.5075(3)
_cell_length_c                   16.6105(4)
_cell_angle_alpha                72.8951(7)
_cell_angle_beta                 82.2567(8)
_cell_angle_gamma                83.5158(10)
_cell_volume                     1507.39(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9811
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      67.83

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    9.505
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33023
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.799
_diffrn_reflns_theta_max         68.197
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             5190
_reflns_number_gt                4726
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+0.9492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5190
_refine_ls_number_parameters     381
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.13812(2) 0.07514(2) 0.40870(2) 0.05204(9) Uani 1 1 d . U . . .
S1 S -0.11022(14) -0.10868(8) 0.51569(6) 0.0538(2) Uani 1 1 d . U . . .
S2 S 0.23878(17) 0.53049(10) -0.01857(7) 0.0702(3) Uani 1 1 d . U . . .
N1 N 0.0320(5) -0.2940(3) 0.4805(2) 0.0647(9) Uani 1 1 d . U . . .
H1 H -0.0243 -0.3195 0.5297 0.078 Uiso 1 1 calc R U . . .
N2 N 0.0783(5) -0.1370(2) 0.3698(2) 0.0555(8) Uani 1 1 d . U . . .
N3 N 0.0648(4) -0.0188(2) 0.34060(19) 0.0507(7) Uani 1 1 d . U . . .
N4 N 0.3407(5) 0.5417(3) 0.1216(2) 0.0653(9) Uani 1 1 d . U . . .
O23 O -0.4247(6) 0.0171(4) 0.3216(3) 0.1092(14) Uani 1 1 d . U . . .
O24 O -0.1648(6) 0.3078(3) 0.2798(3) 0.1096(14) Uani 1 1 d . U . . .
O25 O -0.4310(5) 0.1773(4) 0.5139(3) 0.1004(12) Uani 1 1 d . U . . .
C1 C 0.0095(6) -0.1815(3) 0.4455(2) 0.0530(9) Uani 1 1 d . U . . .
C1S C 0.7085(19) 0.6225(14) 0.2747(8) 0.240(7) Uani 1 1 d D U . . .
H1S H 0.6533 0.5656 0.3163 0.289 Uiso 1 1 calc R U . . .
C2 C 0.1580(6) 0.0157(3) 0.2680(2) 0.0543(9) Uani 1 1 d . U . . .
C2S C 0.8188(17) 0.6064(10) 0.2073(8) 0.197(4) Uani 1 1 d D U . . .
H2S H 0.8409 0.5331 0.2039 0.236 Uiso 1 1 calc R U . . .
C3 C 0.1739(6) 0.1374(3) 0.2256(2) 0.0544(9) Uani 1 1 d . U . . .
C3S C 0.9013(11) 0.6889(7) 0.1432(6) 0.126(2) Uani 1 1 d D U . . .
H3S H 0.9777 0.6724 0.0992 0.151 Uiso 1 1 calc R U . . .
C4 C 0.2528(6) 0.2034(3) 0.2614(2) 0.0576(9) Uani 1 1 d . U . . .
H4 H 0.2852 0.1740 0.3160 0.069 Uiso 1 1 calc R U . . .
C4S C 0.8644(10) 0.7929(7) 0.1485(5) 0.120(2) Uani 1 1 d D U . . .
C5 C 0.2842(6) 0.3129(3) 0.2168(2) 0.0598(10) Uani 1 1 d . U . . .
H5 H 0.3384 0.3561 0.2416 0.072 Uiso 1 1 calc R U . . .
C5S C 0.7623(11) 0.8231(9) 0.2121(5) 0.144(3) Uani 1 1 d D U . . .
H5S H 0.7441 0.8974 0.2133 0.173 Uiso 1 1 calc R U . . .
C6 C 0.2354(5) 0.3591(3) 0.1351(2) 0.0550(9) Uani 1 1 d . U . . .
C6S C 0.6879(15) 0.7394(13) 0.2738(7) 0.216(6) Uani 1 1 d D U . . .
H6S H 0.6185 0.7580 0.3188 0.259 Uiso 1 1 calc R U . . .
C7 C 0.1556(7) 0.2926(4) 0.0995(3) 0.0657(11) Uani 1 1 d . U . . .
H7 H 0.1213 0.3221 0.0453 0.079 Uiso 1 1 calc R U . . .
C7S C 0.9354(13) 0.8804(10) 0.0834(6) 0.186(4) Uani 1 1 d . U . . .
H7S1 H 1.0576 0.8606 0.0692 0.278 Uiso 1 1 calc R U . . .
H7S2 H 0.9242 0.9471 0.1017 0.278 Uiso 1 1 calc R U . . .
H7S3 H 0.8733 0.8937 0.0345 0.278 Uiso 1 1 calc R U . . .
C8 C 0.1266(6) 0.1827(4) 0.1440(3) 0.0644(10) Uani 1 1 d . U . . .
H8 H 0.0747 0.1387 0.1189 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2754(6) 0.4748(3) 0.0883(3) 0.0578(9) Uani 1 1 d . U . . .
C10 C 0.3652(6) 0.6448(3) 0.0621(3) 0.0641(10) Uani 1 1 d . U . . .
C11 C 0.4334(8) 0.7339(4) 0.0778(4) 0.0840(14) Uani 1 1 d . U . . .
H11 H 0.4668 0.7286 0.1307 0.101 Uiso 1 1 calc R U . . .
C12 C 0.4496(8) 0.8305(4) 0.0116(5) 0.0962(16) Uani 1 1 d . U . . .
H12 H 0.4949 0.8913 0.0207 0.115 Uiso 1 1 calc R U . . .
C13 C 0.4014(8) 0.8406(4) -0.0675(4) 0.0932(15) Uani 1 1 d . U . . .
H13 H 0.4135 0.9078 -0.1100 0.112 Uiso 1 1 calc R U . . .
C14 C 0.3363(7) 0.7534(4) -0.0840(3) 0.0810(13) Uani 1 1 d . U . . .
H14 H 0.3057 0.7595 -0.1376 0.097 Uiso 1 1 calc R U . . .
C15 C 0.3167(6) 0.6540(4) -0.0179(3) 0.0638(10) Uani 1 1 d . U . . .
C16 C 0.2574(7) -0.0641(4) 0.2236(3) 0.0714(12) Uani 1 1 d . U . . .
H16A H 0.3474 -0.1074 0.2569 0.107 Uiso 1 1 calc R U . . .
H16B H 0.3106 -0.0227 0.1693 0.107 Uiso 1 1 calc R U . . .
H16C H 0.1779 -0.1134 0.2159 0.107 Uiso 1 1 calc R U . . .
C17 C 0.1354(6) -0.3752(3) 0.4471(3) 0.0583(9) Uani 1 1 d . U . . .
C18 C 0.1501(8) -0.3704(4) 0.3619(3) 0.0801(15) Uani 1 1 d . U . . .
H18 H 0.0966 -0.3103 0.3232 0.096 Uiso 1 1 calc R U . . .
C19 C 0.2456(9) -0.4567(4) 0.3358(4) 0.0958(18) Uani 1 1 d . U . . .
H19 H 0.2556 -0.4548 0.2790 0.115 Uiso 1 1 calc R U . . .
C20 C 0.3262(8) -0.5452(4) 0.3922(4) 0.0884(15) Uani 1 1 d . U . . .
H20 H 0.3913 -0.6022 0.3734 0.106 Uiso 1 1 calc R U . . .
C21 C 0.3110(8) -0.5498(4) 0.4757(4) 0.0832(14) Uani 1 1 d . U . . .
H21 H 0.3645 -0.6103 0.5141 0.100 Uiso 1 1 calc R U . . .
C22 C 0.2162(7) -0.4646(4) 0.5031(3) 0.0729(12) Uani 1 1 d . U . . .
H22 H 0.2068 -0.4676 0.5601 0.087 Uiso 1 1 calc R U . . .
C23 C -0.3156(7) 0.0379(4) 0.3555(3) 0.0711(11) Uani 1 1 d . U . . .
C24 C -0.1472(7) 0.2201(4) 0.3258(3) 0.0728(12) Uani 1 1 d . U . . .
C25 C -0.3194(7) 0.1369(4) 0.4757(3) 0.0693(11) Uani 1 1 d . U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.05528(13) 0.04539(11) 0.05406(12) -0.01568(8) 0.00021(8) -0.00104(8)
S1 0.0600(6) 0.0496(5) 0.0503(5) -0.0146(4) 0.0055(4) -0.0107(4)
S2 0.0827(8) 0.0635(6) 0.0554(6) -0.0046(5) -0.0001(5) -0.0100(6)
N1 0.093(3) 0.0434(15) 0.0539(18) -0.0116(13) 0.0074(17) -0.0122(16)
N2 0.074(2) 0.0384(14) 0.0518(17) -0.0136(12) 0.0032(15) -0.0047(15)
N3 0.0593(19) 0.0420(14) 0.0480(16) -0.0106(12) -0.0004(13) -0.0051(14)
N4 0.075(2) 0.0494(17) 0.0610(19) -0.0051(14) 0.0042(17) -0.0038(17)
O23 0.090(3) 0.113(3) 0.143(4) -0.056(3) -0.048(3) 0.010(2)
O24 0.123(3) 0.065(2) 0.108(3) 0.0072(19) 0.004(2) 0.024(2)
O25 0.077(2) 0.108(3) 0.119(3) -0.056(2) 0.021(2) 0.005(2)
C1 0.064(2) 0.0431(16) 0.052(2) -0.0141(15) 0.0012(17) -0.0089(17)
C1S 0.168(13) 0.300(11) 0.171(10) 0.096(10) -0.064(6) -0.063(12)
C2 0.059(2) 0.0458(18) 0.055(2) -0.0129(15) 0.0016(17) -0.0033(18)
C2S 0.189(13) 0.181(7) 0.210(12) 0.004(7) -0.105(8) -0.030(7)
C3 0.060(2) 0.0461(17) 0.0499(19) -0.0078(15) 0.0066(17) -0.0038(17)
C3S 0.112(6) 0.139(5) 0.142(6) -0.064(4) -0.052(4) 0.038(5)
C4 0.070(3) 0.0493(19) 0.048(2) -0.0087(15) 0.0016(18) -0.0044(19)
C4S 0.105(5) 0.139(5) 0.118(5) -0.042(4) -0.022(3) 0.012(4)
C5 0.073(3) 0.053(2) 0.052(2) -0.0135(16) 0.0017(18) -0.012(2)
C5S 0.121(6) 0.211(8) 0.122(5) -0.093(5) -0.041(4) 0.055(6)
C6 0.059(2) 0.0481(18) 0.0508(19) -0.0087(15) 0.0048(17) -0.0036(17)
C6S 0.125(8) 0.354(14) 0.119(7) -0.007(8) -0.035(5) 0.051(10)
C7 0.083(3) 0.057(2) 0.052(2) -0.0054(17) -0.012(2) -0.007(2)
C7S 0.140(7) 0.218(8) 0.172(7) 0.026(7) -0.057(5) -0.070(7)
C8 0.076(3) 0.054(2) 0.063(2) -0.0141(17) -0.011(2) -0.008(2)
C9 0.061(2) 0.0507(19) 0.054(2) -0.0093(15) 0.0055(18) -0.0005(18)
C10 0.062(3) 0.0504(19) 0.069(2) -0.0047(17) 0.002(2) -0.0027(19)
C11 0.090(4) 0.062(3) 0.097(3) -0.016(2) -0.007(3) -0.013(3)
C12 0.090(4) 0.058(3) 0.131(4) -0.012(3) -0.003(3) -0.019(3)
C13 0.084(4) 0.059(3) 0.107(3) 0.014(3) 0.010(3) -0.010(3)
C14 0.077(3) 0.072(3) 0.072(3) 0.008(2) 0.009(2) -0.004(2)
C15 0.055(2) 0.057(2) 0.065(2) -0.0022(17) 0.0062(19) -0.0016(19)
C16 0.085(3) 0.056(2) 0.066(3) -0.019(2) 0.019(2) -0.004(2)
C17 0.074(3) 0.0391(17) 0.062(2) -0.0145(16) -0.0014(19) -0.0124(17)
C18 0.127(5) 0.051(2) 0.060(2) -0.0171(19) -0.001(3) -0.002(2)
C19 0.149(6) 0.066(3) 0.071(3) -0.029(2) 0.010(3) -0.001(3)
C20 0.106(4) 0.058(3) 0.101(3) -0.033(2) 0.007(3) 0.000(3)
C21 0.094(4) 0.058(2) 0.099(3) -0.023(2) -0.021(3) 0.005(2)
C22 0.095(4) 0.055(2) 0.070(3) -0.0177(19) -0.014(2) -0.007(2)
C23 0.072(3) 0.066(3) 0.078(3) -0.026(2) -0.013(2) 0.007(2)
C24 0.078(3) 0.056(2) 0.075(3) -0.0132(18) 0.004(2) 0.008(2)
C25 0.065(3) 0.069(3) 0.077(3) -0.029(2) 0.004(2) -0.008(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
Re1 C23 1.889(5) . ?
Re1 C25 1.903(5) . ?
Re1 C24 1.928(5) . ?
Re1 N3 2.232(3) . ?
Re1 S1 2.4654(10) . ?
Re1 S1 2.5558(11) 2_556 ?
S1 C1 1.784(4) . ?
S1 Re1 2.5557(11) 2_556 ?
S2 C15 1.722(5) . ?
S2 C9 1.754(4) . ?
N1 C1 1.356(5) . ?
N1 C17 1.414(5) . ?
N2 C1 1.284(5) . ?
N2 N3 1.410(4) . ?
N3 C2 1.298(5) . ?
N4 C9 1.304(6) . ?
N4 C10 1.389(5) . ?
O23 C23 1.162(6) . ?
O24 C24 1.143(5) . ?
O25 C25 1.156(6) . ?
C1S C2S 1.361(12) . ?
C1S C6S 1.448(19) . ?
C2 C3 1.488(5) . ?
C2 C16 1.495(6) . ?
C2S C3S 1.386(12) . ?
C3 C4 1.379(6) . ?
C3 C8 1.387(6) . ?
C3S C4S 1.325(9) . ?
C4 C5 1.382(5) . ?
C4S C5S 1.349(9) . ?
C4S C7S 1.394(11) . ?
C5 C6 1.394(6) . ?
C5S C6S 1.349(11) . ?
C6 C7 1.385(6) . ?
C6 C9 1.472(5) . ?
C7 C8 1.382(6) . ?
C10 C11 1.387(7) . ?
C10 C15 1.398(6) . ?
C11 C12 1.378(8) . ?
C12 C13 1.379(9) . ?
C13 C14 1.360(8) . ?
C14 C15 1.404(6) . ?
C17 C22 1.375(6) . ?
C17 C18 1.389(6) . ?
C18 C19 1.378(7) . ?
C19 C20 1.370(8) . ?
C20 C21 1.361(8) . ?
C21 C22 1.376(7) . ?

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
C23 Re1 C25 88.1(2) . . ?
C23 Re1 C24 87.3(2) . . ?
C25 Re1 C24 86.8(2) . . ?
C23 Re1 N3 89.95(17) . . ?
C25 Re1 N3 172.66(16) . . ?
C24 Re1 N3 100.17(16) . . ?
C23 Re1 S1 95.50(15) . . ?
C25 Re1 S1 94.47(15) . . ?
C24 Re1 S1 176.90(16) . . ?
N3 Re1 S1 78.65(8) . . ?
C23 Re1 S1 175.36(14) . 2_556 ?
C25 Re1 S1 94.26(15) . 2_556 ?
C24 Re1 S1 96.75(17) . 2_556 ?
N3 Re1 S1 87.17(9) . 2_556 ?
S1 Re1 S1 80.36(3) . 2_556 ?
C1 S1 Re1 95.98(13) . . ?
C1 S1 Re1 100.96(14) . 2_556 ?
Re1 S1 Re1 99.64(3) . 2_556 ?
C15 S2 C9 88.8(2) . . ?
C1 N1 C17 128.8(3) . . ?
C1 N2 N3 116.8(3) . . ?
C2 N3 N2 110.7(3) . . ?
C2 N3 Re1 130.1(3) . . ?
N2 N3 Re1 118.2(2) . . ?
C9 N4 C10 110.3(4) . . ?
N2 C1 N1 119.9(3) . . ?
N2 C1 S1 126.3(3) . . ?
N1 C1 S1 113.7(3) . . ?
C2S C1S C6S 111.7(13) . . ?
N3 C2 C3 121.4(3) . . ?
N3 C2 C16 122.0(3) . . ?
C3 C2 C16 116.6(3) . . ?
C1S C2S C3S 126.1(13) . . ?
C4 C3 C8 118.8(4) . . ?
C4 C3 C2 121.6(4) . . ?
C8 C3 C2 119.2(4) . . ?
C4S C3S C2S 115.7(10) . . ?
C3 C4 C5 120.7(4) . . ?
C3S C4S C5S 125.7(9) . . ?
C3S C4S C7S 118.5(9) . . ?
C5S C4S C7S 115.8(10) . . ?
C4 C5 C6 120.7(4) . . ?
C6S C5S C4S 116.2(11) . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 C9 122.1(4) . . ?
C5 C6 C9 119.5(4) . . ?
C5S C6S C1S 124.5(13) . . ?
C8 C7 C6 120.6(4) . . ?
C7 C8 C3 120.8(4) . . ?
N4 C9 C6 123.5(4) . . ?
N4 C9 S2 115.8(3) . . ?
C6 C9 S2 120.8(3) . . ?
C11 C10 N4 124.4(5) . . ?
C11 C10 C15 120.6(4) . . ?
N4 C10 C15 114.9(4) . . ?
C12 C11 C10 117.1(6) . . ?
C11 C12 C13 122.7(5) . . ?
C14 C13 C12 120.8(5) . . ?
C13 C14 C15 118.1(5) . . ?
C10 C15 C14 120.7(5) . . ?
C10 C15 S2 110.2(3) . . ?
C14 C15 S2 129.2(4) . . ?
C22 C17 C18 119.7(4) . . ?
C22 C17 N1 117.5(4) . . ?
C18 C17 N1 122.7(4) . . ?
C19 C18 C17 118.6(5) . . ?
C20 C19 C18 121.1(5) . . ?
C21 C20 C19 120.1(5) . . ?
C20 C21 C22 119.7(5) . . ?
C17 C22 C21 120.7(5) . . ?
O23 C23 Re1 178.6(5) . . ?
O24 C24 Re1 174.8(5) . . ?
O25 C25 Re1 177.6(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18 N2 0.93 2.49 2.948(5) 110.4 .

_refine_diff_density_max         0.866
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL ev135151_5_0m in P-1 
CELL 1.54178   7.68430  12.50750  16.61050  72.8951  82.2567  83.5158 
ZERR    1.00   0.00020   0.00030   0.00040   0.0007   0.0008   0.0010 
LATT 1 
SFAC C  H  N  O  S  Re 
UNIT 64 50 8 6 4 2 
L.S. 20 
ACTA 133 
BOND 
FMAP 2 
PLAN 20 
HTAB C18 N2 
SIZE 0.022 0.064 0.084 
DELU 0.005 0.005 
ISOR C1S 
ISOR C6S 
DFIX -1.40 C1S C6S 
DFIX -1.40 C1S C2S 
DFIX -1.40 C2S C3S 
DFIX -1.40 C3S C4S 
DFIX -1.40 C4S C5S 
DFIX -1.40 C5S C6S 
DELU C1S C2S C3S C4S C5S C6S 
HTAB 
TEMP 23.000 
DFIX 1.35 C1S C2S C3S C4S C5S C6S 
WGHT    0.035500    0.949200 
FVAR       0.13598 
RE1   6   -0.138118    0.075145    0.408697    11.00000    0.05528    0.04539 = 
         0.05406   -0.01568    0.00021   -0.00104 
S1    5   -0.110218   -0.108678    0.515686    11.00000    0.06001    0.04961 = 
         0.05028   -0.01455    0.00549   -0.01075 
S2    5    0.238785    0.530490   -0.018574    11.00000    0.08269    0.06350 = 
         0.05541   -0.00460   -0.00010   -0.01002 
N1    3    0.032010   -0.294048    0.480485    11.00000    0.09270    0.04338 = 
         0.05387   -0.01156    0.00742   -0.01217 
AFIX  43 
H1    2   -0.024347   -0.319542    0.529683    11.00000   -1.20000 
AFIX   0 
N2    3    0.078311   -0.136969    0.369777    11.00000    0.07415    0.03841 = 
         0.05184   -0.01360    0.00321   -0.00473 
N3    3    0.064769   -0.018784    0.340597    11.00000    0.05934    0.04202 = 
         0.04800   -0.01058   -0.00036   -0.00508 
N4    3    0.340650    0.541655    0.121645    11.00000    0.07502    0.04936 = 
         0.06102   -0.00514    0.00422   -0.00378 
O23   4   -0.424744    0.017095    0.321600    11.00000    0.08979    0.11332 = 
         0.14285   -0.05572   -0.04822    0.01049 
O24   4   -0.164822    0.307800    0.279844    11.00000    0.12279    0.06535 = 
         0.10787    0.00716    0.00433    0.02371 
O25   4   -0.431044    0.177307    0.513886    11.00000    0.07723    0.10843 = 
         0.11889   -0.05601    0.02134    0.00523 
C1    1    0.009547   -0.181513    0.445530    11.00000    0.06366    0.04311 = 
         0.05163   -0.01410    0.00118   -0.00893 
C1S   1    0.708540    0.622543    0.274735    11.00000    0.16835    0.29989 = 
         0.17128    0.09593   -0.06395   -0.06289 
AFIX  43 
H1S   2    0.653270    0.565565    0.316304    11.00000   -1.20000 
AFIX   0 
C2    1    0.157964    0.015711    0.267995    11.00000    0.05907    0.04580 = 
         0.05466   -0.01288    0.00162   -0.00329 
C2S   1    0.818831    0.606366    0.207305    11.00000    0.18895    0.18104 = 
         0.20971    0.00389   -0.10475   -0.02989 
AFIX  43 
H2S   2    0.840913    0.533065    0.203941    11.00000   -1.20000 
AFIX   0 
C3    1    0.173899    0.137356    0.225572    11.00000    0.05976    0.04606 = 
         0.04990   -0.00778    0.00657   -0.00375 
C3S   1    0.901337    0.688930    0.143165    11.00000    0.11227    0.13883 = 
         0.14211   -0.06420   -0.05168    0.03840 
AFIX  43 
H3S   2    0.977687    0.672424    0.099247    11.00000   -1.20000 
AFIX   0 
C4    1    0.252772    0.203417    0.261350    11.00000    0.07017    0.04931 = 
         0.04771   -0.00873    0.00162   -0.00436 
AFIX  43 
H4    2    0.285161    0.174022    0.315995    11.00000   -1.20000 
AFIX   0 
C4S   1    0.864405    0.792863    0.148466    11.00000    0.10509    0.13903 = 
         0.11761   -0.04219   -0.02184    0.01158 
C5    1    0.284160    0.312874    0.216803    11.00000    0.07281    0.05319 = 
         0.05171   -0.01354    0.00168   -0.01189 
AFIX  43 
H5    2    0.338408    0.356143    0.241611    11.00000   -1.20000 
AFIX   0 
C5S   1    0.762252    0.823091    0.212055    11.00000    0.12149    0.21146 = 
         0.12160   -0.09281   -0.04116    0.05460 
AFIX  43 
H5S   2    0.744128    0.897405    0.213282    11.00000   -1.20000 
AFIX   0 
C6    1    0.235376    0.359133    0.135070    11.00000    0.05941    0.04812 = 
         0.05080   -0.00874    0.00477   -0.00361 
C6S   1    0.687884    0.739391    0.273762    11.00000    0.12460    0.35355 = 
         0.11936   -0.00673   -0.03473    0.05130 
AFIX  43 
H6S   2    0.618548    0.758030    0.318795    11.00000   -1.20000 
AFIX   0 
C7    1    0.155613    0.292574    0.099537    11.00000    0.08323    0.05684 = 
         0.05204   -0.00537   -0.01152   -0.00687 
AFIX  43 
H7    2    0.121266    0.322075    0.045266    11.00000   -1.20000 
AFIX   0 
C7S   1    0.935400    0.880351    0.083409    11.00000    0.13965    0.21752 = 
         0.17190    0.02598   -0.05705   -0.06982 
AFIX 137 
H7S1  2    1.057647    0.860553    0.069194    11.00000   -1.50000 
H7S2  2    0.924191    0.947063    0.101690    11.00000   -1.50000 
H7S3  2    0.873254    0.893690    0.034540    11.00000   -1.50000 
AFIX   0 
C8    1    0.126590    0.182729    0.143977    11.00000    0.07637    0.05446 = 
         0.06259   -0.01409   -0.01069   -0.00835 
AFIX  43 
H8    2    0.074732    0.138712    0.118886    11.00000   -1.20000 
AFIX   0 
C9    1    0.275382    0.474821    0.088260    11.00000    0.06055    0.05072 = 
         0.05433   -0.00926    0.00552   -0.00055 
C10   1    0.365159    0.644777    0.062143    11.00000    0.06206    0.05040 = 
         0.06906   -0.00468    0.00168   -0.00265 
C11   1    0.433409    0.733860    0.077822    11.00000    0.08975    0.06162 = 
         0.09703   -0.01551   -0.00739   -0.01286 
AFIX  43 
H11   2    0.466809    0.728642    0.130702    11.00000   -1.20000 
AFIX   0 
C12   1    0.449580    0.830464    0.011618    11.00000    0.09031    0.05788 = 
         0.13125   -0.01184   -0.00271   -0.01917 
AFIX  43 
H12   2    0.494888    0.891341    0.020670    11.00000   -1.20000 
AFIX   0 
C13   1    0.401366    0.840613   -0.067497    11.00000    0.08417    0.05923 = 
         0.10694    0.01431    0.01008   -0.01038 
AFIX  43 
H13   2    0.413489    0.907820   -0.110023    11.00000   -1.20000 
AFIX   0 
C14   1    0.336283    0.753427   -0.084023    11.00000    0.07666    0.07155 = 
         0.07151    0.00752    0.00885   -0.00411 
AFIX  43 
H14   2    0.305663    0.759546   -0.137580    11.00000   -1.20000 
AFIX   0 
C15   1    0.316680    0.653961   -0.017900    11.00000    0.05536    0.05693 = 
         0.06496   -0.00219    0.00622   -0.00156 
C16   1    0.257354   -0.064114    0.223555    11.00000    0.08482    0.05599 = 
         0.06624   -0.01878    0.01893   -0.00419 
AFIX 137 
H16A  2    0.347358   -0.107450    0.256945    11.00000   -1.50000 
H16B  2    0.310619   -0.022731    0.169302    11.00000   -1.50000 
H16C  2    0.177917   -0.113427    0.215876    11.00000   -1.50000 
AFIX   0 
C17   1    0.135433   -0.375181    0.447086    11.00000    0.07410    0.03909 = 
         0.06198   -0.01455   -0.00138   -0.01242 
C18   1    0.150098   -0.370425    0.361851    11.00000    0.12669    0.05099 = 
         0.05964   -0.01708   -0.00064   -0.00183 
AFIX  43 
H18   2    0.096584   -0.310294    0.323153    11.00000   -1.20000 
AFIX   0 
C19   1    0.245630   -0.456700    0.335835    11.00000    0.14916    0.06597 = 
         0.07076   -0.02920    0.00962   -0.00133 
AFIX  43 
H19   2    0.255589   -0.454807    0.279018    11.00000   -1.20000 
AFIX   0 
C20   1    0.326159   -0.545185    0.392217    11.00000    0.10646    0.05807 = 
         0.10071   -0.03254    0.00650   -0.00029 
AFIX  43 
H20   2    0.391287   -0.602185    0.373391    11.00000   -1.20000 
AFIX   0 
C21   1    0.311012   -0.549812    0.475718    11.00000    0.09374    0.05794 = 
         0.09868   -0.02277   -0.02102    0.00539 
AFIX  43 
H21   2    0.364494   -0.610317    0.514118    11.00000   -1.20000 
AFIX   0 
C22   1    0.216232   -0.464604    0.503132    11.00000    0.09476    0.05508 = 
         0.07036   -0.01769   -0.01392   -0.00668 
AFIX  43 
H22   2    0.206762   -0.467559    0.560143    11.00000   -1.20000 
AFIX   0 
C23   1   -0.315557    0.037858    0.355463    11.00000    0.07204    0.06564 = 
         0.07785   -0.02582   -0.01313    0.00677 
C24   1   -0.147172    0.220112    0.325841    11.00000    0.07808    0.05560 = 
         0.07465   -0.01316    0.00415    0.00821 
C25   1   -0.319381    0.136910    0.475742    11.00000    0.06546    0.06879 = 
         0.07672   -0.02938    0.00377   -0.00761 
HKLF 4 
  
REM  ev135151_5_0m in P-1 
REM R1 =  0.0293 for    4726 Fo > 4sig(Fo)  and  0.0330 for all    5190 data 
REM    381 parameters refined using    132 restraints 
  
END 
  
WGHT      0.0361      0.9299 
  
REM Instructions for potential hydrogen bonds 
HTAB C18 N2 
  
REM Highest difference peak  0.866,  deepest hole -0.652,  1-sigma level  0.074 
Q1    1  -0.0246  0.0752  0.3912  11.00000  0.05    0.87 
Q2    1  -0.0963  0.1210  0.3410  11.00000  0.05    0.86 
Q3    1  -0.2582  0.0822  0.4249  11.00000  0.05    0.81 
Q4    1  -0.1781  0.0286  0.4786  11.00000  0.05    0.81 
Q5    1   0.8157  0.6878  0.2025  11.00000  0.05    0.77 
Q6    1   0.9478  0.7961  0.0866  11.00000  0.05    0.62 
Q7    1  -0.0383  0.0681  0.4583  11.00000  0.05    0.51 
Q8    1  -0.0846 -0.0223  0.3779  11.00000  0.05    0.50 
Q9    1   0.8685  0.8913  0.1307  11.00000  0.05    0.50 
Q10   1  -0.0411  0.1749  0.3485  11.00000  0.05    0.46 
Q11   1  -0.1889  0.1589  0.4522  11.00000  0.05    0.39 
Q12   1  -0.2628 -0.0167  0.4600  11.00000  0.05    0.36 
Q13   1   0.7554  0.7523  0.2268  11.00000  0.05    0.35 
Q14   1  -0.1716 -0.0355  0.4114  11.00000  0.05    0.34 
Q15   1  -0.1250  0.0146  0.4235  11.00000  0.05    0.33 
Q16   1  -0.1282  0.1953  0.3900  11.00000  0.05    0.31 
Q17   1  -0.1274  0.1053  0.4230  11.00000  0.05    0.31 
Q18   1  -0.1338  0.1852  0.4277  11.00000  0.05    0.31 
Q19   1   0.4183  0.5558  0.1585  11.00000  0.05    0.29 
Q20   1   0.0877  0.1179  0.3502  11.00000  0.05    0.29 
;
_shelx_res_checksum              39614
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1828613'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.50 H33 N8 O6.50 Re2 S4'
_chemical_formula_weight         1344.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.0539(10)
_cell_length_b                   17.4103(12)
_cell_length_c                   20.9041(14)
_cell_angle_alpha                74.153(4)
_cell_angle_beta                 73.586(4)
_cell_angle_gamma                88.641(4)
_cell_volume                     5047.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      67.25

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    11.262
_shelx_estimated_absorpt_T_min   0.365
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3725
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64096
_diffrn_reflns_av_unetI/netI     0.1181
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         69.434
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.913
_reflns_number_total             16715
_reflns_number_gt                10247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1611P)²+17.8219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16715
_refine_ls_number_parameters     1213
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.1087
_refine_ls_wR_factor_ref         0.3034
_refine_ls_wR_factor_gt          0.2820
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.58859(5) 0.36141(4) 0.91800(4) 0.0599(3) Uani 1 1 d . . . . .
Re2 Re 0.38853(5) 0.48860(4) 0.88824(4) 0.0602(3) Uani 1 1 d . . . . .
S1A S 0.4359(3) 0.3530(3) 0.8885(2) 0.0649(10) Uani 1 1 d . . . . .
S2A S 0.8823(4) 0.5917(4) 0.4218(3) 0.1031(17) Uani 1 1 d . . . . .
N1A N 0.6300(8) 0.6270(8) 0.8161(7) 0.061(3) Uani 1 1 d . . . . .
H1A H 0.5960 0.6467 0.8477 0.073 Uiso 1 1 calc R U . . .
N2A N 0.6735(9) 0.5094(7) 0.7873(7) 0.061(3) Uani 1 1 d . . . . .
N3A N 0.6636(8) 0.4258(9) 0.8112(7) 0.061(3) Uani 1 1 d . . . . .
N4A N 0.9552(9) 0.4417(10) 0.4375(7) 0.075(4) Uani 1 1 d . . . . .
C1A C 0.6227(10) 0.5469(12) 0.8313(8) 0.065(5) Uani 1 1 d . . . . .
C2A C 0.7023(10) 0.3910(10) 0.7621(9) 0.061(4) Uani 1 1 d . . . . .
H2A H 0.6977 0.3354 0.7774 0.074 Uiso 1 1 calc R U . . .
C3A C 0.7516(10) 0.4235(10) 0.6874(9) 0.060(4) Uani 1 1 d . . . . .
C4A C 0.7448(11) 0.4987(10) 0.6477(8) 0.057(4) Uani 1 1 d . . . . .
H4A H 0.7094 0.5346 0.6684 0.068 Uiso 1 1 calc R U . . .
C5A C 0.7870(12) 0.5213(11) 0.5811(10) 0.071(5) Uani 1 1 d . . . . .
H5A H 0.7781 0.5721 0.5554 0.085 Uiso 1 1 calc R U . . .
C6A C 0.8474(11) 0.4698(11) 0.5458(10) 0.071(5) Uani 1 1 d . . . . .
C7A C 0.8541(11) 0.3935(9) 0.5870(8) 0.061(4) Uani 1 1 d . . . . .
H7A H 0.8908 0.3575 0.5673 0.073 Uiso 1 1 calc R U . . .
C8A C 0.8072(11) 0.3711(10) 0.6559(9) 0.070(5) Uani 1 1 d . . . . .
H8A H 0.8125 0.3198 0.6826 0.084 Uiso 1 1 calc R U . . .
C9A C 0.8951(10) 0.4957(10) 0.4716(9) 0.061(4) Uani 1 1 d . . . . .
C10A C 0.9843(12) 0.4923(12) 0.3680(11) 0.078(5) Uani 1 1 d . . . . .
C11A C 1.0419(14) 0.4669(17) 0.3127(14) 0.102(7) Uani 1 1 d . . . . .
H11A H 1.0608 0.4148 0.3217 0.123 Uiso 1 1 calc R U . . .
C12A C 1.0700(17) 0.514(2) 0.2496(17) 0.116(9) Uani 1 1 d . . . . .
H12A H 1.1130 0.4959 0.2158 0.139 Uiso 1 1 calc R U . . .
C13A C 1.0368(19) 0.589(2) 0.2319(12) 0.124(9) Uani 1 1 d . U . . .
H13A H 1.0541 0.6191 0.1856 0.149 Uiso 1 1 calc R U . . .
C14A C 0.9768(17) 0.6224(15) 0.2827(13) 0.105(7) Uani 1 1 d . U . . .
H14A H 0.9561 0.6738 0.2718 0.127 Uiso 1 1 calc R U . . .
C15A C 0.9518(11) 0.5706(12) 0.3508(10) 0.072(5) Uani 1 1 d . . . . .
C16A C 0.6838(11) 0.6836(11) 0.7573(10) 0.071(5) Uani 1 1 d . . . . .
C17A C 0.6613(11) 0.7620(11) 0.7483(10) 0.071(5) Uani 1 1 d . . . . .
H17A H 0.6117 0.7757 0.7806 0.086 Uiso 1 1 calc R U . . .
C18A C 0.7115(15) 0.8194(13) 0.6922(12) 0.089(6) Uani 1 1 d . . . . .
H18A H 0.6935 0.8717 0.6860 0.107 Uiso 1 1 calc R U . . .
C19A C 0.7867(16) 0.8036(14) 0.6446(14) 0.105(8) Uani 1 1 d . . . . .
H19A H 0.8217 0.8449 0.6083 0.126 Uiso 1 1 calc R U . . .
C20A C 0.8107(13) 0.7242(15) 0.6514(11) 0.090(6) Uani 1 1 d . . . . .
H20A H 0.8596 0.7116 0.6178 0.108 Uiso 1 1 calc R U . . .
C21A C 0.7614(11) 0.6650(11) 0.7080(12) 0.084(6) Uani 1 1 d . . . . .
H21A H 0.7789 0.6125 0.7141 0.101 Uiso 1 1 calc R U . . .
O22A O 0.4836(10) 0.2905(9) 1.0738(7) 0.091(4) Uani 1 1 d . . . . .
C22A C 0.5250(14) 0.3187(11) 1.0104(15) 0.088(7) Uani 1 1 d . . . . .
O23A O 0.7677(10) 0.3752(10) 0.9546(8) 0.103(4) Uani 1 1 d . . . . .
C23A C 0.6969(14) 0.3706(14) 0.9405(10) 0.086(6) Uani 1 1 d . . . . .
O24A O 0.6432(14) 0.1933(9) 0.9066(10) 0.130(6) Uani 1 1 d . . . . .
C24A C 0.6172(14) 0.2558(12) 0.9132(10) 0.080(5) Uani 1 1 d . . . . .
S1B S 0.5437(2) 0.4995(2) 0.91260(19) 0.0550(9) Uani 1 1 d . . . . .
S2B S 0.7217(4) 0.7591(4) 0.4031(3) 0.0991(16) Uani 1 1 d . . . . .
N1B N 0.4842(11) 0.2991(9) 0.7789(7) 0.076(4) Uani 1 1 d . . . . .
H1B H 0.4761 0.2555 0.8119 0.091 Uiso 1 1 calc R U . . .
N2B N 0.4789(10) 0.4371(9) 0.7512(7) 0.070(4) Uani 1 1 d . . . . .
N3B N 0.4592(10) 0.5031(9) 0.7782(8) 0.071(4) Uani 1 1 d . . . . .
N4B N 0.6530(7) 0.6124(7) 0.3930(6) 0.051(3) Uani 1 1 d . . . . .
C1B C 0.4715(12) 0.3674(11) 0.7988(10) 0.070(4) Uani 1 1 d . . . . .
C2B C 0.4839(12) 0.5726(11) 0.7298(9) 0.068(4) Uani 1 1 d . . . . .
H2B H 0.4735 0.6169 0.7472 0.081 Uiso 1 1 calc R U . . .
C3B C 0.5230(11) 0.5919(10) 0.6570(8) 0.064(4) Uani 1 1 d . . . . .
C4B C 0.5743(11) 0.6678(10) 0.6268(8) 0.061(4) Uani 1 1 d . . . . .
H4B H 0.5795 0.7002 0.6544 0.073 Uiso 1 1 calc R U . . .
C5B C 0.6155(11) 0.6917(9) 0.5568(9) 0.061(4) Uani 1 1 d . . . . .
H5B H 0.6483 0.7411 0.5372 0.074 Uiso 1 1 calc R U . . .
C6B C 0.6096(10) 0.6443(9) 0.5138(8) 0.057(4) Uani 1 1 d . . . . .
C7B C 0.5591(11) 0.5731(10) 0.5450(8) 0.062(4) Uani 1 1 d . . . . .
H7B H 0.5543 0.5412 0.5168 0.075 Uiso 1 1 calc R U . . .
C8B C 0.5159(12) 0.5456(11) 0.6130(9) 0.071(5) Uani 1 1 d . . . . .
H8B H 0.4819 0.4967 0.6307 0.085 Uiso 1 1 calc R U . . .
C9B C 0.6580(10) 0.6685(10) 0.4393(8) 0.061(4) Uani 1 1 d . . . . .
C10B C 0.7485(11) 0.7410(12) 0.3287(11) 0.080(5) Uani 1 1 d . . . . .
C11B C 0.8022(18) 0.7970(17) 0.2618(17) 0.132(9) Uani 1 1 d . U . . .
H11B H 0.8272 0.8471 0.2575 0.158 Uiso 1 1 calc R U . . .
C12B C 0.8110(16) 0.763(2) 0.2030(13) 0.122(9) Uani 1 1 d . U . . .
H12B H 0.8462 0.7927 0.1592 0.146 Uiso 1 1 calc R U . . .
C13B C 0.771(3) 0.692(2) 0.2089(19) 0.135(11) Uani 1 1 d . . . . .
H13B H 0.7744 0.6760 0.1692 0.162 Uiso 1 1 calc R U . . .
C14B C 0.730(2) 0.648(2) 0.2659(16) 0.118(8) Uani 1 1 d . . . . .
H14B H 0.7117 0.5961 0.2680 0.141 Uiso 1 1 calc R U . . .
C15B C 0.7086(12) 0.6688(11) 0.3282(10) 0.072(5) Uani 1 1 d . . . . .
C16B C 0.5092(11) 0.2904(12) 0.7109(9) 0.067(4) Uani 1 1 d . . . . .
C17B C 0.5638(13) 0.3422(12) 0.6529(10) 0.074(5) Uani 1 1 d . . . . .
H17B H 0.5873 0.3886 0.6576 0.088 Uiso 1 1 calc R U . . .
C18B C 0.5866(16) 0.3316(16) 0.5890(13) 0.105(7) Uani 1 1 d . . . . .
H18B H 0.6210 0.3712 0.5508 0.126 Uiso 1 1 calc R U . . .
C19B C 0.5575(17) 0.2601(18) 0.5812(14) 0.105(7) Uani 1 1 d . . . . .
H19B H 0.5756 0.2495 0.5383 0.126 Uiso 1 1 calc R U . . .
C20B C 0.5010(16) 0.2051(15) 0.6392(15) 0.097(7) Uani 1 1 d . . . . .
H20B H 0.4776 0.1588 0.6341 0.117 Uiso 1 1 calc R U . . .
C21B C 0.4789(12) 0.2178(11) 0.7038(10) 0.070(5) Uani 1 1 d . . . . .
H21B H 0.4442 0.1789 0.7426 0.084 Uiso 1 1 calc R U . . .
O22B O 0.2835(10) 0.4400(10) 1.0429(8) 0.107(5) Uani 1 1 d . . . . .
C22B C 0.3298(13) 0.4607(12) 0.9823(12) 0.079(5) Uani 1 1 d . . . . .
O23B O 0.1974(12) 0.4749(11) 0.8649(11) 0.139(7) Uani 1 1 d . . . . .
C23B C 0.2750(16) 0.4785(14) 0.8744(12) 0.098(7) Uani 1 1 d . . . . .
O24B O 0.3461(10) 0.6634(10) 0.8756(8) 0.107(5) Uani 1 1 d . . . . .
C24B C 0.3649(12) 0.5986(9) 0.8792(9) 0.065(4) Uani 1 1 d . . . . .
Re3 Re 0.11713(6) 0.86353(6) 0.91079(5) 0.0822(3) Uani 1 1 d . . . . .
Re4 Re -0.07862(6) 0.75640(6) 0.88330(6) 0.0932(4) Uani 1 1 d . . . . .
S1C S 0.0814(4) 0.7301(3) 0.9044(3) 0.0887(15) Uani 1 1 d . . . . .
S2C S 0.3849(4) 0.9622(4) 0.4135(3) 0.1078(18) Uani 1 1 d . . . . .
N1C N 0.1606(10) 0.6703(10) 0.7999(9) 0.091(5) Uani 1 1 d . . . . .
H1C H 0.1293 0.6299 0.8315 0.110 Uiso 1 1 calc R U . . .
N2C N 0.1990(10) 0.8044(9) 0.7778(8) 0.071(4) Uani 1 1 d . . . . .
N3C N 0.1872(10) 0.8710(10) 0.8008(9) 0.080(4) Uani 1 1 d . . . . .
N4C N 0.4611(9) 1.1071(9) 0.4242(7) 0.077(4) Uani 1 1 d . U . . .
C1C C 0.1562(12) 0.7384(13) 0.8192(11) 0.082(6) Uani 1 1 d . . . . .
C2C C 0.2225(12) 0.9378(13) 0.7539(11) 0.080(5) Uani 1 1 d . . . . .
H2C H 0.2196 0.9813 0.7721 0.096 Uiso 1 1 calc R U . . .
C3C C 0.2652(11) 0.9582(10) 0.6797(9) 0.066(4) Uani 1 1 d . . . . .
C4C C 0.3210(11) 1.0281(10) 0.6496(9) 0.067(4) Uani 1 1 d . . . . .
H4C H 0.3310 1.0594 0.6768 0.081 Uiso 1 1 calc R U . . .
C5C C 0.3630(11) 1.0514(10) 0.5767(9) 0.068(5) Uani 1 1 d . . . . .
H5C H 0.3973 1.1000 0.5561 0.082 Uiso 1 1 calc R U . . .
C6C C 0.3542(10) 1.0042(9) 0.5365(9) 0.057(4) Uani 1 1 d . . . . .
C7C C 0.2943(12) 0.9331(11) 0.5686(10) 0.071(5) Uani 1 1 d . . . . .
H7C H 0.2826 0.9016 0.5421 0.085 Uiso 1 1 calc R U . . .
C8C C 0.2548(12) 0.9123(11) 0.6386(10) 0.074(5) Uani 1 1 d . . . . .
H8C H 0.2189 0.8645 0.6593 0.089 Uiso 1 1 calc R U . . .
C9C C 0.3970(10) 1.0271(12) 0.4623(9) 0.071(5) Uani 1 1 d . . . . .
C10C C 0.4539(11) 1.0291(11) 0.3429(9) 0.068(4) Uani 1 1 d . . . . .
C11C C 0.4781(18) 1.0216(16) 0.2748(15) 0.112(8) Uani 1 1 d . . . . .
H11C H 0.4582 0.9770 0.2651 0.134 Uiso 1 1 calc R U . . .
C12C C 0.535(2) 1.086(2) 0.2208(14) 0.124(9) Uani 1 1 d . . . . .
H12C H 0.5497 1.0840 0.1750 0.148 Uiso 1 1 calc R U . . .
C13C C 0.5665(17) 1.1472(18) 0.2345(16) 0.108(8) Uani 1 1 d . . . . .
H13C H 0.6062 1.1862 0.1989 0.130 Uiso 1 1 calc R U . . .
C14C C 0.5417(16) 1.1542(16) 0.301(2) 0.139(13) Uani 1 1 d . . . . .
H14C H 0.5640 1.1992 0.3086 0.167 Uiso 1 1 calc R U . . .
C15C C 0.4845(12) 1.0971(12) 0.3574(11) 0.076(5) Uani 1 1 d . U . . .
C16C C 0.2064(12) 0.6541(10) 0.7381(10) 0.072(5) Uani 1 1 d . . . . .
C17C C 0.2812(13) 0.7007(12) 0.6869(10) 0.081(5) Uani 1 1 d . . . . .
H17C H 0.3013 0.7468 0.6942 0.098 Uiso 1 1 calc R U . . .
C18C C 0.3249(15) 0.6833(14) 0.6288(12) 0.097(7) Uani 1 1 d . . . . .
H18C H 0.3759 0.7151 0.5973 0.117 Uiso 1 1 calc R U . . .
C19C C 0.2935(16) 0.617(2) 0.6157(13) 0.110(8) Uani 1 1 d . . . . .
H19C H 0.3193 0.6051 0.5736 0.132 Uiso 1 1 calc R U . . .
C20C C 0.224(2) 0.5688(15) 0.6662(16) 0.108(8) Uani 1 1 d . . . . .
H20C H 0.2075 0.5211 0.6594 0.129 Uiso 1 1 calc R U . . .
C21C C 0.1785(13) 0.5851(11) 0.7236(12) 0.080(5) Uani 1 1 d . . . . .
H21C H 0.1284 0.5518 0.7546 0.096 Uiso 1 1 calc R U . . .
O22C O 0.0240(14) 0.8294(15) 1.0685(11) 0.155(8) Uani 1 1 d . U . . .
C22C C 0.060(2) 0.8467(15) 0.9999(15) 0.117(8) Uani 1 1 d . U . . .
O23C O 0.1591(15) 1.0359(12) 0.9017(11) 0.148(7) Uani 1 1 d . . . . .
C23C C 0.1380(19) 0.9704(12) 0.9055(13) 0.113(9) Uani 1 1 d . . . . .
O24C O 0.2946(14) 0.8166(12) 0.9480(10) 0.119(6) Uani 1 1 d . . . . .
C24C C 0.226(3) 0.8350(15) 0.9318(14) 0.149(15) Uani 1 1 d . . . . .
S1D S -0.0394(3) 0.8912(3) 0.8863(3) 0.0906(15) Uani 1 1 d . . . . .
S2D S 0.2315(4) 0.8094(4) 0.3908(3) 0.1031(17) Uani 1 1 d . . . . .
N1D N 0.0023(13) 1.0181(10) 0.7779(10) 0.096(5) Uani 1 1 d . . . . .
H1D H -0.0004 1.0377 0.8119 0.115 Uiso 1 1 calc R U . . .
N2D N -0.0004(10) 0.9002(11) 0.7452(10) 0.091(5) Uani 1 1 d . . . . .
N3D N -0.0154(10) 0.8142(10) 0.7735(10) 0.094(5) Uani 1 1 d . . . . .
N4D N 0.1503(8) 0.9552(10) 0.3861(7) 0.078(4) Uani 1 1 d . . . . .
C1D C -0.0107(14) 0.9398(18) 0.7935(12) 0.103(7) Uani 1 1 d . . . . .
C2D C 0.0016(14) 0.7762(16) 0.7236(13) 0.103(8) Uani 1 1 d . . . . .
H2D H -0.0101 0.7210 0.7396 0.124 Uiso 1 1 calc R U . . .
C3D C 0.0354(11) 0.8080(10) 0.6483(10) 0.068(4) Uani 1 1 d . . . . .
C4D C 0.0810(13) 0.7517(11) 0.6181(11) 0.078(5) Uani 1 1 d . . . . .
H4D H 0.0822 0.6996 0.6449 0.094 Uiso 1 1 calc R U . . .
C5D C 0.1270(13) 0.7739(11) 0.5444(10) 0.073(5) Uani 1 1 d . . . . .
H5D H 0.1622 0.7373 0.5245 0.087 Uiso 1 1 calc R U . . .
C6D C 0.1187(11) 0.8519(11) 0.5020(12) 0.077(5) Uani 1 1 d . . . . .
C7D C 0.0663(12) 0.9054(12) 0.5393(12) 0.079(5) Uani 1 1 d . . . . .
H7D H 0.0584 0.9568 0.5142 0.095 Uiso 1 1 calc R U . . .
C8D C 0.0288(12) 0.8837(14) 0.6088(13) 0.092(6) Uani 1 1 d . . . . .
H8D H -0.0023 0.9208 0.6303 0.110 Uiso 1 1 calc R U . . .
C9D C 0.1606(11) 0.8766(10) 0.4297(10) 0.066(4) Uani 1 1 d . . . . .
C10D C 0.2508(10) 0.8770(7) 0.3144(9) 0.081(5) Uani 1 1 d G . . . .
C11D C 0.3055(10) 0.8691(11) 0.2510(12) 0.134(12) Uani 1 1 d G . . . .
H11D H 0.3347 0.8219 0.2486 0.160 Uiso 1 1 calc R U . . .
C12D C 0.3164(13) 0.9318(16) 0.1911(8) 0.169(17) Uani 1 1 d G . . . .
H12D H 0.3530 0.9265 0.1486 0.203 Uiso 1 1 calc R U . . .
C13D C 0.2728(16) 1.0024(13) 0.1946(8) 0.176(16) Uani 1 1 d G . . . .
H13D H 0.2801 1.0444 0.1546 0.211 Uiso 1 1 calc R U . . .
C14D C 0.2182(13) 1.0103(8) 0.2581(11) 0.136(11) Uani 1 1 d G . . . .
H14D H 0.1890 1.0575 0.2605 0.164 Uiso 1 1 calc R U . . .
C15D C 0.2072(9) 0.9476(8) 0.3180(8) 0.082(5) Uani 1 1 d G . . . .
C16D C 0.0203(13) 1.0736(12) 0.7112(13) 0.085(6) Uani 1 1 d . . . . .
C17D C 0.0742(15) 1.0575(14) 0.6526(13) 0.093(6) Uani 1 1 d . . . . .
H17D H 0.1012 1.0087 0.6539 0.112 Uiso 1 1 calc R U . . .
C18D C 0.0872(15) 1.1191(17) 0.5892(13) 0.107(8) Uani 1 1 d . . . . .
H18D H 0.1219 1.1079 0.5487 0.129 Uiso 1 1 calc R U . . .
C19D C 0.0534(18) 1.1923(15) 0.5830(16) 0.104(7) Uani 1 1 d . . . . .
H19D H 0.0670 1.2321 0.5411 0.125 Uiso 1 1 calc R U . . .
C20D C -0.0032(19) 1.2032(14) 0.6444(19) 0.115(9) Uani 1 1 d . . . . .
H20D H -0.0321 1.2513 0.6422 0.138 Uiso 1 1 calc R U . . .
C21D C -0.0195(16) 1.1493(14) 0.7070(19) 0.126(10) Uani 1 1 d . . . . .
H21D H -0.0560 1.1612 0.7467 0.151 Uiso 1 1 calc R U . . .
O22D O -0.2739(12) 0.7839(13) 0.8785(10) 0.143(8) Uani 1 1 d . . . . .
C22D C -0.1988(16) 0.7769(15) 0.8740(12) 0.098(7) Uani 1 1 d . . . . .
O23D O -0.1644(15) 0.6933(13) 1.0395(11) 0.145(7) Uani 1 1 d . U . . .
C23D C -0.1268(17) 0.7256(16) 0.9720(16) 0.116(8) Uani 1 1 d . U . . .
O24D O -0.095(2) 0.5914(15) 0.8596(17) 0.26(2) Uani 1 1 d . . . . .
C24D C -0.0895(19) 0.649(2) 0.8718(14) 0.138(12) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.0634(5) 0.0618(5) 0.0552(5) -0.0233(4) -0.0119(3) 0.0070(3)
Re2 0.0555(4) 0.0628(5) 0.0630(5) -0.0225(4) -0.0132(3) 0.0014(3)
S1A 0.073(3) 0.060(3) 0.063(3) -0.020(2) -0.016(2) -0.0045(19)
S2A 0.091(4) 0.117(5) 0.096(4) -0.030(3) -0.020(3) 0.023(3)
N1A 0.044(7) 0.054(9) 0.081(10) -0.033(7) -0.001(6) 0.004(5)
N2A 0.068(8) 0.046(8) 0.058(8) -0.022(6) 0.007(6) -0.015(6)
N3A 0.048(7) 0.082(10) 0.061(8) -0.030(7) -0.018(6) 0.013(6)
N4A 0.050(8) 0.117(13) 0.046(8) -0.005(8) -0.007(6) -0.034(8)
C1A 0.049(9) 0.103(15) 0.053(10) -0.047(10) -0.005(7) 0.005(8)
C2A 0.055(9) 0.062(10) 0.073(11) -0.038(9) -0.009(8) 0.005(7)
C3A 0.056(9) 0.064(11) 0.067(11) -0.039(9) -0.008(8) 0.011(7)
C4A 0.068(10) 0.075(12) 0.039(9) -0.032(8) -0.018(8) 0.018(8)
C5A 0.072(11) 0.067(11) 0.076(13) -0.029(9) -0.017(9) 0.027(8)
C6A 0.050(9) 0.087(14) 0.084(13) -0.040(11) -0.015(9) 0.019(8)
C7A 0.072(10) 0.057(10) 0.058(10) -0.032(8) -0.012(8) 0.023(8)
C8A 0.058(10) 0.058(11) 0.071(12) -0.010(8) 0.007(8) 0.009(7)
C9A 0.054(9) 0.079(12) 0.064(10) -0.046(9) -0.011(8) 0.004(7)
C10A 0.065(11) 0.089(14) 0.104(15) -0.059(12) -0.032(10) 0.016(9)
C11A 0.068(13) 0.13(2) 0.112(19) -0.071(17) 0.007(13) -0.002(12)
C12A 0.079(15) 0.15(3) 0.12(2) -0.07(2) -0.002(16) -0.010(16)
C13A 0.11(2) 0.18(3) 0.057(14) -0.004(14) -0.015(12) -0.011(18)
C14A 0.113(17) 0.115(18) 0.105(17) -0.025(14) -0.063(13) 0.022(13)
C15A 0.055(10) 0.089(14) 0.072(12) -0.024(10) -0.019(8) 0.008(8)
C16A 0.053(10) 0.073(12) 0.090(13) -0.027(10) -0.020(9) -0.001(8)
C17A 0.057(10) 0.070(12) 0.078(12) -0.025(10) 0.000(9) 0.011(8)
C18A 0.074(13) 0.077(14) 0.102(16) -0.008(12) -0.021(12) 0.010(10)
C19A 0.084(15) 0.077(16) 0.13(2) 0.019(14) -0.041(15) -0.022(12)
C20A 0.053(11) 0.13(2) 0.076(13) -0.018(13) -0.006(9) -0.009(11)
C21A 0.042(9) 0.070(12) 0.134(18) -0.048(12) 0.003(10) 0.000(8)
O22A 0.093(10) 0.104(11) 0.063(8) -0.023(8) -0.004(7) -0.004(8)
C22A 0.075(12) 0.063(12) 0.17(2) -0.064(14) -0.078(15) 0.043(9)
O23A 0.085(10) 0.138(13) 0.099(11) -0.050(9) -0.030(8) 0.014(8)
C23A 0.074(13) 0.128(18) 0.064(12) -0.039(11) -0.021(10) 0.040(11)
O24A 0.199(18) 0.069(10) 0.152(15) -0.050(10) -0.081(13) 0.050(10)
C24A 0.114(15) 0.072(13) 0.079(13) -0.058(11) -0.029(11) 0.011(10)
S1B 0.051(2) 0.064(2) 0.050(2) -0.0236(18) -0.0061(16) -0.0009(16)
S2B 0.081(3) 0.112(4) 0.104(4) -0.034(3) -0.023(3) 0.011(3)
N1B 0.101(11) 0.075(10) 0.055(9) -0.032(7) -0.016(8) 0.008(8)
N2B 0.088(10) 0.064(10) 0.059(9) -0.028(8) -0.011(7) -0.001(7)
N3B 0.079(9) 0.063(10) 0.079(10) -0.026(8) -0.029(8) 0.007(7)
N4B 0.029(6) 0.071(8) 0.034(6) 0.005(6) 0.002(5) 0.011(5)
C1B 0.076(11) 0.067(12) 0.077(12) -0.031(10) -0.027(9) 0.012(8)
C2B 0.071(11) 0.070(12) 0.061(11) -0.025(9) -0.011(9) 0.001(8)
C3B 0.067(10) 0.068(11) 0.057(11) -0.022(8) -0.011(8) 0.000(8)
C4B 0.062(9) 0.073(11) 0.059(10) -0.034(9) -0.020(8) 0.010(8)
C5B 0.079(11) 0.044(9) 0.066(11) -0.024(8) -0.022(9) 0.004(7)
C6B 0.054(9) 0.056(10) 0.061(10) -0.010(8) -0.024(8) 0.012(7)
C7B 0.075(11) 0.067(11) 0.045(10) -0.018(8) -0.016(8) 0.010(8)
C8B 0.083(12) 0.064(11) 0.068(12) -0.026(9) -0.018(9) 0.011(8)
C9B 0.053(9) 0.064(10) 0.062(10) -0.013(8) -0.016(8) 0.011(7)
C10B 0.049(9) 0.082(13) 0.098(14) -0.037(11) 0.008(9) 0.016(8)
C11B 0.099(18) 0.11(2) 0.17(2) -0.027(18) -0.012(19) -0.008(14)
C12B 0.081(15) 0.14(2) 0.080(15) 0.013(13) 0.036(12) 0.026(15)
C13B 0.18(3) 0.10(2) 0.11(2) -0.044(19) -0.02(2) 0.03(2)
C14B 0.12(2) 0.14(2) 0.11(2) -0.05(2) -0.044(17) 0.034(17)
C15B 0.076(11) 0.079(13) 0.092(14) -0.051(11) -0.046(10) 0.017(9)
C16B 0.053(9) 0.094(14) 0.069(12) -0.040(10) -0.023(9) 0.011(8)
C17B 0.081(12) 0.076(13) 0.077(13) -0.037(11) -0.029(11) 0.011(9)
C18B 0.095(16) 0.12(2) 0.109(19) -0.038(15) -0.035(14) 0.034(13)
C19B 0.085(15) 0.14(2) 0.114(19) -0.072(18) -0.027(14) 0.034(14)
C20B 0.089(15) 0.105(18) 0.14(2) -0.079(17) -0.055(15) 0.022(13)
C21B 0.076(11) 0.072(12) 0.075(12) -0.039(10) -0.025(9) 0.005(8)
O22B 0.095(10) 0.141(14) 0.074(10) -0.031(9) -0.003(8) -0.027(9)
C22B 0.071(11) 0.096(14) 0.096(15) -0.041(12) -0.053(11) 0.025(10)
O23B 0.113(13) 0.118(14) 0.170(17) 0.018(12) -0.070(12) -0.011(10)
C23B 0.096(15) 0.126(19) 0.102(16) -0.045(14) -0.060(13) -0.002(12)
O24B 0.090(10) 0.108(13) 0.119(12) -0.036(10) -0.020(9) 0.010(8)
C24B 0.083(11) 0.029(9) 0.090(13) -0.029(8) -0.026(9) 0.011(7)
Re3 0.0756(6) 0.0812(6) 0.0814(6) -0.0267(5) -0.0050(5) -0.0007(4)
Re4 0.0695(6) 0.0951(7) 0.1017(7) -0.0434(6) 0.0131(5) -0.0153(5)
S1C 0.083(3) 0.076(3) 0.090(4) -0.026(3) 0.006(3) -0.009(2)
S2C 0.106(4) 0.117(5) 0.105(4) -0.050(4) -0.019(3) -0.003(3)
N1C 0.067(10) 0.088(12) 0.106(13) -0.027(10) -0.004(9) -0.009(8)
N2C 0.066(9) 0.058(10) 0.075(10) -0.007(8) -0.006(7) -0.007(7)
N3C 0.060(9) 0.069(11) 0.105(12) -0.034(10) -0.003(8) 0.004(7)
N4C 0.055(8) 0.101(11) 0.066(8) -0.029(8) -0.002(7) 0.056(8)
C1C 0.053(10) 0.092(15) 0.107(16) -0.053(13) -0.006(10) 0.000(9)
C2C 0.059(10) 0.079(14) 0.098(15) -0.034(12) -0.007(10) -0.006(9)
C3C 0.055(9) 0.067(11) 0.061(11) -0.006(9) -0.007(8) 0.012(8)
C4C 0.058(10) 0.066(11) 0.071(12) -0.022(9) -0.006(8) 0.001(8)
C5C 0.058(10) 0.069(11) 0.074(12) -0.036(9) 0.002(8) -0.010(8)
C6C 0.044(8) 0.043(9) 0.084(12) -0.023(8) -0.015(8) 0.011(6)
C7C 0.066(10) 0.071(12) 0.078(13) -0.015(9) -0.027(9) -0.005(8)
C8C 0.074(11) 0.067(12) 0.079(13) -0.021(10) -0.018(10) -0.019(9)
C9C 0.038(8) 0.108(14) 0.072(12) -0.044(11) -0.003(8) 0.008(8)
C10C 0.048(9) 0.081(12) 0.071(12) -0.029(10) -0.004(8) 0.006(8)
C11C 0.117(19) 0.109(19) 0.14(2) -0.056(18) -0.061(17) 0.006(15)
C12C 0.12(2) 0.17(3) 0.079(17) -0.019(19) -0.032(15) 0.01(2)
C13C 0.084(16) 0.10(2) 0.11(2) 0.016(16) -0.019(15) 0.005(14)
C14C 0.061(14) 0.083(18) 0.26(4) -0.03(2) -0.04(2) -0.004(12)
C15C 0.053(10) 0.090(14) 0.095(11) -0.043(12) -0.024(10) 0.026(9)
C16C 0.068(11) 0.058(11) 0.083(13) -0.028(9) -0.006(10) 0.019(8)
C17C 0.069(12) 0.077(13) 0.087(14) -0.025(11) -0.002(10) -0.011(9)
C18C 0.086(14) 0.106(16) 0.096(16) -0.065(14) 0.016(12) 0.008(12)
C19C 0.072(14) 0.17(3) 0.094(17) -0.045(18) -0.034(13) 0.043(15)
C20C 0.113(19) 0.088(17) 0.15(2) -0.049(17) -0.060(18) 0.040(14)
C21C 0.066(11) 0.069(13) 0.100(15) -0.021(11) -0.018(11) 0.014(9)
O22C 0.123(15) 0.22(2) 0.131(13) -0.078(16) -0.024(12) 0.026(14)
C22C 0.14(2) 0.087(16) 0.126(14) -0.020(15) -0.061(16) 0.034(14)
O23C 0.20(2) 0.106(15) 0.157(17) -0.037(12) -0.074(15) 0.001(13)
C23C 0.18(2) 0.038(12) 0.122(19) -0.035(12) -0.022(17) -0.020(12)
O24C 0.137(15) 0.125(15) 0.105(13) -0.023(10) -0.062(11) 0.033(11)
C24C 0.27(5) 0.062(16) 0.084(18) -0.030(13) 0.01(2) 0.02(2)
S1D 0.067(3) 0.096(4) 0.111(4) -0.049(3) -0.010(3) 0.010(2)
S2D 0.098(4) 0.099(4) 0.122(5) -0.043(4) -0.037(3) 0.017(3)
N1D 0.124(15) 0.056(11) 0.117(15) -0.034(10) -0.040(11) 0.010(9)
N2D 0.046(8) 0.104(14) 0.116(14) -0.035(11) -0.006(8) -0.004(8)
N3D 0.064(9) 0.064(11) 0.135(16) -0.016(10) -0.010(9) 0.012(7)
N4D 0.037(7) 0.131(14) 0.056(8) -0.020(9) -0.002(6) -0.018(7)
C1D 0.072(13) 0.15(2) 0.082(15) -0.037(16) -0.007(11) 0.026(13)
C2D 0.070(12) 0.14(2) 0.108(18) -0.083(17) 0.007(12) -0.016(12)
C3D 0.063(10) 0.054(11) 0.087(13) -0.013(9) -0.029(9) 0.014(8)
C4D 0.082(12) 0.048(11) 0.109(16) -0.018(10) -0.036(11) 0.001(8)
C5D 0.080(12) 0.061(11) 0.084(13) -0.028(10) -0.028(10) 0.017(8)
C6D 0.053(10) 0.074(13) 0.120(17) -0.036(12) -0.042(11) 0.009(8)
C7D 0.065(11) 0.077(13) 0.099(15) -0.040(11) -0.015(11) 0.031(9)
C8D 0.053(11) 0.108(18) 0.127(19) -0.059(15) -0.021(12) 0.010(10)
C9D 0.065(10) 0.070(12) 0.073(12) -0.021(9) -0.034(9) 0.015(8)
C10D 0.064(11) 0.078(13) 0.099(15) -0.026(11) -0.017(10) 0.007(9)
C11D 0.075(15) 0.13(2) 0.21(3) -0.11(2) -0.005(19) -0.007(14)
C12D 0.13(2) 0.16(3) 0.22(4) -0.14(3) 0.02(2) -0.03(2)
C13D 0.24(4) 0.17(4) 0.12(3) -0.06(2) -0.03(3) -0.05(3)
C14D 0.13(2) 0.058(15) 0.21(3) 0.003(18) -0.08(2) 0.006(13)
C15D 0.059(10) 0.063(12) 0.118(17) -0.017(11) -0.027(11) 0.014(8)
C16D 0.054(10) 0.083(14) 0.113(17) -0.005(12) -0.038(11) 0.010(9)
C17D 0.075(13) 0.085(15) 0.111(18) -0.016(14) -0.023(13) -0.009(10)
C18D 0.075(14) 0.13(2) 0.12(2) -0.009(16) -0.052(13) -0.024(13)
C19D 0.094(16) 0.082(17) 0.13(2) 0.010(15) -0.052(15) -0.008(13)
C20D 0.12(2) 0.056(15) 0.19(3) -0.023(17) -0.09(2) 0.010(13)
C21D 0.093(16) 0.058(15) 0.24(3) -0.037(18) -0.073(19) 0.036(11)
O22D 0.079(11) 0.22(2) 0.139(15) -0.089(15) -0.007(10) -0.050(12)
C22D 0.069(13) 0.133(19) 0.097(16) -0.067(14) 0.003(12) -0.014(12)
O23D 0.146(16) 0.143(17) 0.136(14) -0.035(13) -0.027(13) 0.009(12)
C23D 0.089(16) 0.12(2) 0.142(16) -0.058(15) -0.022(14) 0.058(14)
O24D 0.29(3) 0.13(2) 0.28(3) -0.12(2) 0.13(3) -0.11(2)
C24D 0.12(2) 0.14(3) 0.12(2) -0.069(19) 0.053(16) -0.061(18)

_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 C23A 1.84(2) . ?
Re1 C22A 1.84(3) . ?
Re1 C24A 1.902(18) . ?
Re1 N3A 2.187(14) . ?
Re1 S1B 2.464(4) . ?
Re1 S1A 2.559(4) . ?
Re2 C23B 1.83(2) . ?
Re2 C22B 1.84(2) . ?
Re2 C24B 1.908(15) . ?
Re2 N3B 2.190(15) . ?
Re2 S1A 2.448(4) . ?
Re2 S1B 2.549(4) . ?
S1A C1B 1.745(19) . ?
S2A C15A 1.684(18) . ?
S2A C9A 1.750(19) . ?
N1A C1A 1.34(2) . ?
N1A C16A 1.40(2) . ?
N2A C1A 1.329(18) . ?
N2A N3A 1.401(18) . ?
N3A C2A 1.321(18) . ?
N4A C10A 1.43(2) . ?
N4A C9A 1.47(2) . ?
C1A S1B 1.766(17) . ?
C2A C3A 1.48(2) . ?
C3A C4A 1.36(2) . ?
C3A C8A 1.39(2) . ?
C4A C5A 1.31(2) . ?
C5A C6A 1.46(2) . ?
C6A C7A 1.39(2) . ?
C6A C9A 1.46(2) . ?
C7A C8A 1.36(2) . ?
C10A C11A 1.41(3) . ?
C10A C15A 1.42(3) . ?
C11A C12A 1.30(4) . ?
C12A C13A 1.39(4) . ?
C13A C14A 1.43(4) . ?
C14A C15A 1.41(3) . ?
C16A C17A 1.37(2) . ?
C16A C21A 1.42(2) . ?
C17A C18A 1.36(3) . ?
C18A C19A 1.36(3) . ?
C19A C20A 1.40(3) . ?
C20A C21A 1.38(3) . ?
O22A C22A 1.26(3) . ?
O23A C23A 1.19(2) . ?
O24A C24A 1.18(2) . ?
S2B C10B 1.61(2) . ?
S2B C9B 1.730(18) . ?
N1B C1B 1.36(2) . ?
N1B C16B 1.41(2) . ?
N2B C1B 1.33(2) . ?
N2B N3B 1.404(18) . ?
N3B C2B 1.33(2) . ?
N4B C15B 1.47(2) . ?
N4B C9B 1.57(2) . ?
C2B C3B 1.41(2) . ?
C3B C8B 1.40(2) . ?
C3B C4B 1.43(2) . ?
C4B C5B 1.37(2) . ?
C5B C6B 1.40(2) . ?
C6B C7B 1.36(2) . ?
C6B C9B 1.47(2) . ?
C7B C8B 1.34(2) . ?
C10B C15B 1.41(2) . ?
C10B C11B 1.49(3) . ?
C11B C12B 1.47(4) . ?
C12B C13B 1.36(4) . ?
C13B C14B 1.22(4) . ?
C14B C15B 1.40(3) . ?
C16B C17B 1.35(3) . ?
C16B C21B 1.41(2) . ?
C17B C18B 1.34(3) . ?
C18B C19B 1.39(3) . ?
C19B C20B 1.39(3) . ?
C20B C21B 1.38(3) . ?
O22B C22B 1.22(2) . ?
O23B C23B 1.25(2) . ?
O24B C24B 1.143(19) . ?
Re3 C22C 1.76(3) . ?
Re3 C24C 1.84(5) . ?
Re3 C23C 1.863(19) . ?
Re3 N3C 2.212(16) . ?
Re3 S1C 2.444(5) . ?
Re3 S1D 2.557(5) . ?
Re4 C23D 1.72(3) . ?
Re4 C22D 1.89(3) . ?
Re4 C24D 1.97(3) . ?
Re4 N3D 2.176(19) . ?
Re4 S1D 2.454(5) . ?
Re4 S1C 2.577(6) . ?
S1C C1C 1.79(2) . ?
S2C C10C 1.693(19) . ?
S2C C9C 1.759(18) . ?
N1C C1C 1.35(2) . ?
N1C C16C 1.38(2) . ?
N2C C1C 1.29(2) . ?
N2C N3C 1.36(2) . ?
N3C C2C 1.31(2) . ?
N4C C15C 1.40(2) . ?
N4C C9C 1.59(2) . ?
C2C C3C 1.45(3) . ?
C3C C8C 1.36(2) . ?
C3C C4C 1.38(2) . ?
C4C C5C 1.42(2) . ?
C5C C6C 1.36(2) . ?
C6C C7C 1.43(2) . ?
C6C C9C 1.45(2) . ?
C7C C8C 1.36(2) . ?
C10C C11C 1.41(3) . ?
C10C C15C 1.42(3) . ?
C11C C12C 1.44(4) . ?
C12C C13C 1.31(4) . ?
C13C C14C 1.37(4) . ?
C14C C15C 1.40(4) . ?
C16C C17C 1.40(2) . ?
C16C C21C 1.42(3) . ?
C17C C18C 1.32(2) . ?
C18C C19C 1.38(3) . ?
C19C C20C 1.36(3) . ?
C20C C21C 1.30(3) . ?
O22C C22C 1.33(3) . ?
O23C C23C 1.17(2) . ?
O24C C24C 1.19(4) . ?
S1D C1D 1.82(2) . ?
S2D C10D 1.656(16) . ?
S2D C9D 1.772(18) . ?
N1D C1D 1.32(3) . ?
N1D C16D 1.42(3) . ?
N2D C1D 1.34(3) . ?
N2D N3D 1.45(2) . ?
N3D C2D 1.35(2) . ?
N4D C9D 1.45(2) . ?
N4D C15D 1.479(18) . ?
C2D C3D 1.46(3) . ?
C3D C8D 1.37(3) . ?
C3D C4D 1.37(2) . ?
C4D C5D 1.44(3) . ?
C5D C6D 1.43(3) . ?
C6D C9D 1.41(3) . ?
C6D C7D 1.45(2) . ?
C7D C8D 1.35(3) . ?
C10D C11D 1.3900 . ?
C10D C15D 1.3900 . ?
C11D C12D 1.3900 . ?
C12D C13D 1.3900 . ?
C13D C14D 1.3900 . ?
C14D C15D 1.3900 . ?
C16D C17D 1.36(3) . ?
C16D C21D 1.43(3) . ?
C17D C18D 1.43(3) . ?
C18D C19D 1.35(3) . ?
C19D C20D 1.38(3) . ?
C20D C21D 1.35(4) . ?
O22D C22D 1.11(3) . ?
O23D C23D 1.33(3) . ?
O24D C24D 1.10(3) . ?

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
C23A Re1 C22A 90.9(8) . . ?
C23A Re1 C24A 89.0(9) . . ?
C22A Re1 C24A 88.2(8) . . ?
C23A Re1 N3A 87.4(7) . . ?
C22A Re1 N3A 173.2(6) . . ?
C24A Re1 N3A 98.3(7) . . ?
C23A Re1 S1B 96.5(7) . . ?
C22A Re1 S1B 95.7(5) . . ?
C24A Re1 S1B 173.1(6) . . ?
N3A Re1 S1B 78.0(4) . . ?
C23A Re1 S1A 177.9(6) . . ?
C22A Re1 S1A 88.5(5) . . ?
C24A Re1 S1A 93.0(6) . . ?
N3A Re1 S1A 93.0(3) . . ?
S1B Re1 S1A 81.47(13) . . ?
C23B Re2 C22B 88.0(9) . . ?
C23B Re2 C24B 86.3(9) . . ?
C22B Re2 C24B 92.0(8) . . ?
C23B Re2 N3B 91.4(8) . . ?
C22B Re2 N3B 171.7(7) . . ?
C24B Re2 N3B 96.3(7) . . ?
C23B Re2 S1A 97.5(8) . . ?
C22B Re2 S1A 93.9(6) . . ?
C24B Re2 S1A 173.1(6) . . ?
N3B Re2 S1A 78.0(4) . . ?
C23B Re2 S1B 177.7(8) . . ?
C22B Re2 S1B 89.8(5) . . ?
C24B Re2 S1B 94.4(5) . . ?
N3B Re2 S1B 90.7(4) . . ?
S1A Re2 S1B 81.98(13) . . ?
C1B S1A Re2 97.9(6) . . ?
C1B S1A Re1 103.3(6) . . ?
Re2 S1A Re1 98.29(14) . . ?
C15A S2A C9A 89.4(9) . . ?
C1A N1A C16A 130.6(14) . . ?
C1A N2A N3A 114.6(13) . . ?
C2A N3A N2A 112.7(13) . . ?
C2A N3A Re1 124.3(12) . . ?
N2A N3A Re1 122.9(9) . . ?
C10A N4A C9A 99.7(15) . . ?
N2A C1A N1A 120.3(15) . . ?
N2A C1A S1B 125.2(14) . . ?
N1A C1A S1B 114.5(11) . . ?
N3A C2A C3A 132.4(16) . . ?
C4A C3A C8A 118.6(15) . . ?
C4A C3A C2A 125.3(13) . . ?
C8A C3A C2A 116.1(15) . . ?
C5A C4A C3A 121.4(15) . . ?
C4A C5A C6A 122.4(17) . . ?
C7A C6A C5A 115.5(16) . . ?
C7A C6A C9A 122.3(14) . . ?
C5A C6A C9A 122.1(17) . . ?
C8A C7A C6A 120.6(14) . . ?
C7A C8A C3A 121.4(16) . . ?
C6A C9A N4A 120.6(15) . . ?
C6A C9A S2A 120.4(12) . . ?
N4A C9A S2A 118.9(12) . . ?
C11A C10A C15A 117(2) . . ?
C11A C10A N4A 123(2) . . ?
C15A C10A N4A 120.8(16) . . ?
C12A C11A C10A 123(3) . . ?
C11A C12A C13A 121(3) . . ?
C12A C13A C14A 122(2) . . ?
C15A C14A C13A 114(2) . . ?
C14A C15A C10A 123.1(19) . . ?
C14A C15A S2A 125.8(17) . . ?
C10A C15A S2A 111.1(14) . . ?
C17A C16A N1A 117.5(16) . . ?
C17A C16A C21A 118.6(17) . . ?
N1A C16A C21A 123.8(16) . . ?
C18A C17A C16A 119.9(17) . . ?
C17A C18A C19A 123(2) . . ?
C18A C19A C20A 118.8(19) . . ?
C21A C20A C19A 119(2) . . ?
C20A C21A C16A 120.3(18) . . ?
O22A C22A Re1 178.2(15) . . ?
O23A C23A Re1 178.6(18) . . ?
O24A C24A Re1 174(2) . . ?
C1A S1B Re1 97.5(6) . . ?
C1A S1B Re2 105.4(5) . . ?
Re1 S1B Re2 98.16(13) . . ?
C10B S2B C9B 89.1(9) . . ?
C1B N1B C16B 128.4(16) . . ?
C1B N2B N3B 114.3(14) . . ?
C2B N3B N2B 112.8(14) . . ?
C2B N3B Re2 125.3(11) . . ?
N2B N3B Re2 121.8(11) . . ?
C15B N4B C9B 94.2(11) . . ?
N2B C1B N1B 119.5(16) . . ?
N2B C1B S1A 125.6(13) . . ?
N1B C1B S1A 114.6(14) . . ?
N3B C2B C3B 132.2(16) . . ?
C8B C3B C2B 127.1(16) . . ?
C8B C3B C4B 118.4(15) . . ?
C2B C3B C4B 114.5(14) . . ?
C5B C4B C3B 119.1(14) . . ?
C4B C5B C6B 121.9(15) . . ?
C7B C6B C5B 116.7(15) . . ?
C7B C6B C9B 121.6(14) . . ?
C5B C6B C9B 121.6(15) . . ?
C8B C7B C6B 125.0(16) . . ?
C7B C8B C3B 118.8(17) . . ?
C6B C9B N4B 120.4(13) . . ?
C6B C9B S2B 119.3(12) . . ?
N4B C9B S2B 120.4(11) . . ?
C15B C10B C11B 119(2) . . ?
C15B C10B S2B 115.1(15) . . ?
C11B C10B S2B 125.5(18) . . ?
C12B C11B C10B 112(2) . . ?
C13B C12B C11B 124(2) . . ?
C14B C13B C12B 121(3) . . ?
C13B C14B C15B 125(3) . . ?
C14B C15B C10B 119(2) . . ?
C14B C15B N4B 119.8(19) . . ?
C10B C15B N4B 121.1(15) . . ?
C17B C16B C21B 116.9(16) . . ?
C17B C16B N1B 126.6(16) . . ?
C21B C16B N1B 116.3(17) . . ?
C18B C17B C16B 125(2) . . ?
C17B C18B C19B 119(2) . . ?
C20B C19B C18B 118(2) . . ?
C21B C20B C19B 121(2) . . ?
C20B C21B C16B 119.5(19) . . ?
O22B C22B Re2 173.7(15) . . ?
O23B C23B Re2 177(2) . . ?
O24B C24B Re2 176.5(17) . . ?
C22C Re3 C24C 89.8(12) . . ?
C22C Re3 C23C 88.5(11) . . ?
C24C Re3 C23C 92.7(12) . . ?
C22C Re3 N3C 174.0(9) . . ?
C24C Re3 N3C 89.5(9) . . ?
C23C Re3 N3C 97.5(9) . . ?
C22C Re3 S1C 96.3(9) . . ?
C24C Re3 S1C 93.3(8) . . ?
C23C Re3 S1C 172.3(9) . . ?
N3C Re3 S1C 77.8(4) . . ?
C22C Re3 S1D 88.5(9) . . ?
C24C Re3 S1D 175.3(9) . . ?
C23C Re3 S1D 91.7(9) . . ?
N3C Re3 S1D 91.8(4) . . ?
S1C Re3 S1D 82.48(18) . . ?
C23D Re4 C22D 88.6(10) . . ?
C23D Re4 C24D 94.0(12) . . ?
C22D Re4 C24D 90.6(12) . . ?
C23D Re4 N3D 170.8(10) . . ?
C22D Re4 N3D 91.5(8) . . ?
C24D Re4 N3D 95.2(9) . . ?
C23D Re4 S1D 92.0(9) . . ?
C22D Re4 S1D 96.5(7) . . ?
C24D Re4 S1D 170.8(7) . . ?
N3D Re4 S1D 78.9(5) . . ?
C23D Re4 S1C 87.8(8) . . ?
C22D Re4 S1C 176.0(6) . . ?
C24D Re4 S1C 91.4(10) . . ?
N3D Re4 S1C 91.7(4) . . ?
S1D Re4 S1C 81.87(17) . . ?
C1C S1C Re3 97.7(7) . . ?
C1C S1C Re4 102.9(7) . . ?
Re3 S1C Re4 97.67(19) . . ?
C10C S2C C9C 87.6(9) . . ?
C1C N1C C16C 131.3(17) . . ?
C1C N2C N3C 117.9(15) . . ?
C2C N3C N2C 115.2(16) . . ?
C2C N3C Re3 123.4(13) . . ?
N2C N3C Re3 121.4(12) . . ?
C15C N4C C9C 96.8(14) . . ?
N2C C1C N1C 122.0(18) . . ?
N2C C1C S1C 123.6(14) . . ?
N1C C1C S1C 114.3(16) . . ?
N3C C2C C3C 133.3(18) . . ?
C8C C3C C4C 118.8(16) . . ?
C8C C3C C2C 124.0(17) . . ?
C4C C3C C2C 117.2(17) . . ?
C3C C4C C5C 119.3(16) . . ?
C6C C5C C4C 121.4(16) . . ?
C5C C6C C7C 118.1(16) . . ?
C5C C6C C9C 121.9(15) . . ?
C7C C6C C9C 119.8(15) . . ?
C8C C7C C6C 119.0(16) . . ?
C7C C8C C3C 123.2(17) . . ?
C6C C9C N4C 121.4(13) . . ?
C6C C9C S2C 119.6(13) . . ?
N4C C9C S2C 118.8(12) . . ?
C11C C10C C15C 121.3(19) . . ?
C11C C10C S2C 124.9(16) . . ?
C15C C10C S2C 113.8(14) . . ?
C10C C11C C12C 117(2) . . ?
C13C C12C C11C 122(3) . . ?
C12C C13C C14C 121(3) . . ?
C13C C14C C15C 123(3) . . ?
C14C C15C N4C 121(2) . . ?
C14C C15C C10C 116(2) . . ?
N4C C15C C10C 122.9(19) . . ?
N1C C16C C17C 125.2(17) . . ?
N1C C16C C21C 119.5(17) . . ?
C17C C16C C21C 115.3(17) . . ?
C18C C17C C16C 124.1(19) . . ?
C17C C18C C19C 119(2) . . ?
C20C C19C C18C 118(2) . . ?
C21C C20C C19C 124(2) . . ?
C20C C21C C16C 119(2) . . ?
O22C C22C Re3 174(2) . . ?
O23C C23C Re3 174(3) . . ?
O24C C24C Re3 177(2) . . ?
C1D S1D Re4 97.9(10) . . ?
C1D S1D Re3 104.9(7) . . ?
Re4 S1D Re3 97.94(19) . . ?
C10D S2D C9D 89.1(8) . . ?
C1D N1D C16D 127.2(19) . . ?
C1D N2D N3D 114(2) . . ?
C2D N3D N2D 112(2) . . ?
C2D N3D Re4 124.2(16) . . ?
N2D N3D Re4 122.9(14) . . ?
C9D N4D C15D 99.5(14) . . ?
N1D C1D N2D 123(2) . . ?
N1D C1D S1D 113.2(19) . . ?
N2D C1D S1D 124(2) . . ?
N3D C2D C3D 130(2) . . ?
C8D C3D C4D 120.8(19) . . ?
C8D C3D C2D 127.9(19) . . ?
C4D C3D C2D 111.3(18) . . ?
C3D C4D C5D 119.7(17) . . ?
C6D C5D C4D 120.3(16) . . ?
C9D C6D C5D 122.9(16) . . ?
C9D C6D C7D 122.1(18) . . ?
C5D C6D C7D 114.9(19) . . ?
C8D C7D C6D 123(2) . . ?
C7D C8D C3D 121.3(19) . . ?
C6D C9D N4D 123.1(15) . . ?
C6D C9D S2D 118.2(13) . . ?
N4D C9D S2D 118.7(13) . . ?
C11D C10D C15D 120.0 . . ?
C11D C10D S2D 126.6(11) . . ?
C15D C10D S2D 113.4(11) . . ?
C12D C11D C10D 120.0 . . ?
C11D C12D C13D 120.0 . . ?
C14D C13D C12D 120.0 . . ?
C13D C14D C15D 120.0 . . ?
C14D C15D C10D 120.0 . . ?
C14D C15D N4D 120.8(13) . . ?
C10D C15D N4D 119.2(13) . . ?
C17D C16D N1D 122.7(19) . . ?
C17D C16D C21D 120(2) . . ?
N1D C16D C21D 117(2) . . ?
C16D C17D C18D 117(2) . . ?
C19D C18D C17D 125(3) . . ?
C18D C19D C20D 114(2) . . ?
C21D C20D C19D 125(2) . . ?
C20D C21D C16D 119(3) . . ?
O22D C22D Re4 170(2) . . ?
O23D C23D Re4 173(2) . . ?
O24D C24D Re4 174(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O22A 0.86 2.27 3.123(18) 174.3 2_667
C17B H17B N2B 0.93 2.50 2.98(2) 112.2 .
C21A H21A N2A 0.93 2.31 2.88(2) 119.3 .
C17C H17C N2C 0.93 2.41 2.97(2) 119.3 .
C17D H17D N2D 0.93 2.46 2.92(3) 110.3 .

_refine_diff_density_max         2.272
_refine_diff_density_min         -2.910
_refine_diff_density_rms         0.204

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
REM  ev133127_2_0m in P-1 
REM R1 =  0.1097 for   10267 Fo > 4sig(Fo)  and  0.1520 for all   16735 data 
REM   1213 parameters refined using      5 restraints 
REM Highest difference peak  2.273,  deepest hole -2.981,  1-sigma level  0.208 
TITL ev133127_2_0m in P-1 
CELL 1.54178 15.0539 17.4103 20.9041 74.153 73.586 88.641 
ZERR 4 0.0010 0.0012 0.0014 0.004 0.004 0.004 
LATT 1 
SFAC C H N O S RE 
UNIT 198 132 32 26 16 8 
MERG 2 
OMIT -3 3 11 
OMIT -9 5 2 
OMIT 1 -2 5 
OMIT -7 -8 13 
OMIT 6 -12 2 
OMIT -1 1 1 
OMIT 11 -2 3 
OMIT -1 -2 12 
OMIT -7 -9 11 
OMIT 2 -2 3 
FMAP 2 
GRID 
PLAN 40 
TEMP 23 
SIZE 0.033 0.097 0.112 
BOND 
EQIV $1 -x+1, -y+1, -z+2 
HTAB N1A O22A_$1 
HTAB C17B N2B 
HTAB C21A N2A 
HTAB C17C N2C 
HTAB C17D N2D 
DELU C23D O23D 
DELU C11B C12B 
DELU C13A C14A 
DELU C22C O22C 
DELU C15C N4C 
OMIT 4 0 8 
OMIT 6 -3 5 
OMIT -1 -1 9 
OMIT 1 6 10 
OMIT 5 -2 11 
OMIT 6 4 10 
OMIT 10 -3 5 
OMIT 0 -1 5 
OMIT 10 -10 3 
OMIT 0 0 2 
OMIT 6 7 14 
OMIT -1 6 11 
OMIT 8 3 12 
OMIT 0 7 9 
OMIT -2 1 0 
OMIT -7 -8 11 
OMIT 6 -3 9 
OMIT -8 3 1 
OMIT 6 5 9 
OMIT 5 6 11 
OMIT -10 -3 12 
OMIT 10 -2 8 
OMIT 5 -3 14 
OMIT 0 0 1 
OMIT 1 14 15 
OMIT -3 2 18 
OMIT 9 -7 8 
OMIT -9 -5 12 
OMIT 4 -1 15 
OMIT -1 -1 14 
OMIT 10 -11 1 
OMIT 9 -9 5 
OMIT 3 0 12 
OMIT 4 -3 9 
OMIT -2 149 
L.S. 10 
ACTA 
WGHT    0.161100   17.821899 
FVAR       0.39026 
RE1   6    0.588593    0.361409    0.918005    11.00000    0.06344    0.06185 = 
         0.05525   -0.02329   -0.01192    0.00701 
RE2   6    0.388531    0.488600    0.888236    11.00000    0.05546    0.06281 = 
         0.06298   -0.02250   -0.01321    0.00142 
S1A   5    0.435923    0.353050    0.888490    11.00000    0.07272    0.05985 = 
         0.06252   -0.02028   -0.01596   -0.00454 
S2A   5    0.882267    0.591737    0.421798    11.00000    0.09103    0.11670 = 
         0.09619   -0.02973   -0.01967    0.02306 
N1A   3    0.630033    0.627020    0.816116    11.00000    0.04362    0.05409 = 
         0.08126   -0.03251   -0.00053    0.00436 
AFIX  43 
H1A   2    0.596050    0.646674    0.847727    11.00000   -1.20000 
AFIX   0 
N2A   3    0.673499    0.509434    0.787257    11.00000    0.06815    0.04594 = 
         0.05809   -0.02200    0.00721   -0.01457 
N3A   3    0.663579    0.425787    0.811216    11.00000    0.04811    0.08193 = 
         0.06076   -0.03004   -0.01816    0.01287 
N4A   3    0.955211    0.441728    0.437466    11.00000    0.04990    0.11724 = 
         0.04567   -0.00454   -0.00747   -0.03445 
C1A   1    0.622694    0.546906    0.831340    11.00000    0.04851    0.10329 = 
         0.05296   -0.04706   -0.00501    0.00532 
C2A   1    0.702314    0.391009    0.762112    11.00000    0.05481    0.06214 = 
         0.07329   -0.03815   -0.00907    0.00457 
AFIX  43 
H2A   2    0.697735    0.335435    0.777407    11.00000   -1.20000 
AFIX   0 
C3A   1    0.751640    0.423501    0.687373    11.00000    0.05578    0.06421 = 
         0.06694   -0.03920   -0.00777    0.01109 
C4A   1    0.744844    0.498655    0.647679    11.00000    0.06789    0.07541 = 
         0.03887   -0.03247   -0.01822    0.01824 
AFIX  43 
H4A   2    0.709445    0.534579    0.668423    11.00000   -1.20000 
AFIX   0 
C5A   1    0.786990    0.521254    0.581150    11.00000    0.07156    0.06657 = 
         0.07606   -0.02922   -0.01671    0.02690 
AFIX  43 
H5A   2    0.778058    0.572054    0.555430    11.00000   -1.20000 
AFIX   0 
C6A   1    0.847413    0.469838    0.545810    11.00000    0.04958    0.08739 = 
         0.08423   -0.04045   -0.01516    0.01886 
C7A   1    0.854072    0.393536    0.586959    11.00000    0.07151    0.05742 = 
         0.05822   -0.03154   -0.01167    0.02344 
AFIX  43 
H7A   2    0.890780    0.357474    0.567280    11.00000   -1.20000 
AFIX   0 
C8A   1    0.807235    0.371137    0.655921    11.00000    0.05793    0.05836 = 
         0.07108   -0.00974    0.00727    0.00934 
AFIX  43 
H8A   2    0.812485    0.319805    0.682567    11.00000   -1.20000 
AFIX   0 
C9A   1    0.895120    0.495731    0.471610    11.00000    0.05390    0.07918 = 
         0.06374   -0.04559   -0.01146    0.00409 
C10A  1    0.984288    0.492317    0.367962    11.00000    0.06507    0.08938 = 
         0.10359   -0.05917   -0.03215    0.01590 
C11A  1    1.041937    0.466923    0.312747    11.00000    0.06767    0.12982 = 
         0.11229   -0.07139    0.00673   -0.00172 
AFIX  43 
H11A  2    1.060780    0.414770    0.321656    11.00000   -1.20000 
AFIX   0 
C12A  1    1.069988    0.513526    0.249636    11.00000    0.07912    0.15044 = 
         0.12085   -0.06971   -0.00153   -0.00980 
AFIX  43 
H12A  2    1.113027    0.495856    0.215808    11.00000   -1.20000 
AFIX   0 
C13A  1    1.036793    0.589147    0.231927    11.00000    0.11135    0.18020 = 
         0.05713   -0.00361   -0.01465   -0.01136 
AFIX  43 
H13A  2    1.054076    0.619099    0.185625    11.00000   -1.20000 
AFIX   0 
C14A  1    0.976839    0.622413    0.282683    11.00000    0.11251    0.11466 = 
         0.10519   -0.02487   -0.06302    0.02248 
AFIX  43 
H14A  2    0.956119    0.673788    0.271771    11.00000   -1.20000 
AFIX   0 
C15A  1    0.951781    0.570571    0.350811    11.00000    0.05484    0.08889 = 
         0.07236   -0.02414   -0.01908    0.00776 
C16A  1    0.683828    0.683638    0.757343    11.00000    0.05295    0.07282 = 
         0.08962   -0.02686   -0.02017   -0.00100 
C17A  1    0.661305    0.761984    0.748282    11.00000    0.05656    0.06998 = 
         0.07797   -0.02514   -0.00020    0.01142 
AFIX  43 
H17A  2    0.611715    0.775693    0.780585    11.00000   -1.20000 
AFIX   0 
C18A  1    0.711456    0.819367    0.692167    11.00000    0.07428    0.07734 = 
         0.10166   -0.00750   -0.02074    0.00953 
AFIX  43 
H18A  2    0.693515    0.871745    0.685969    11.00000   -1.20000 
AFIX   0 
C19A  1    0.786734    0.803637    0.644645    11.00000    0.08424    0.07703 = 
         0.13277    0.01918   -0.04128   -0.02192 
AFIX  43 
H19A  2    0.821744    0.844886    0.608274    11.00000   -1.20000 
AFIX   0 
C20A  1    0.810737    0.724210    0.651356    11.00000    0.05335    0.12663 = 
         0.07640   -0.01767   -0.00623   -0.00866 
AFIX  43 
H20A  2    0.859570    0.711638    0.617812    11.00000   -1.20000 
AFIX   0 
C21A  1    0.761363    0.665008    0.708049    11.00000    0.04199    0.07046 = 
         0.13421   -0.04823    0.00328    0.00002 
AFIX  43 
H21A  2    0.778858    0.612514    0.714120    11.00000   -1.20000 
AFIX   0 
O22A  4    0.483640    0.290459    1.073815    11.00000    0.09267    0.10436 = 
         0.06331   -0.02268   -0.00384   -0.00418 
C22A  1    0.525025    0.318662    1.010389    11.00000    0.07504    0.06287 = 
         0.17040   -0.06446   -0.07802    0.04327 
O23A  4    0.767696    0.375175    0.954616    11.00000    0.08504    0.13846 = 
         0.09893   -0.05033   -0.02967    0.01390 
C23A  1    0.696933    0.370625    0.940538    11.00000    0.07410    0.12755 = 
         0.06400   -0.03864   -0.02139    0.04044 
O24A  4    0.643194    0.193296    0.906580    11.00000    0.19869    0.06866 = 
         0.15157   -0.05005   -0.08083    0.05027 
C24A  1    0.617174    0.255771    0.913156    11.00000    0.11355    0.07212 = 
         0.07926   -0.05838   -0.02912    0.01121 
S1B   5    0.543677    0.499541    0.912603    11.00000    0.05102    0.06374 = 
         0.05000   -0.02360   -0.00611   -0.00091 
S2B   5    0.721731    0.759138    0.403127    11.00000    0.08134    0.11163 = 
         0.10413   -0.03380   -0.02286    0.01061 
N1B   3    0.484240    0.299124    0.778911    11.00000    0.10140    0.07482 = 
         0.05525   -0.03207   -0.01647    0.00788 
AFIX  43 
H1B   2    0.476077    0.255453    0.811936    11.00000   -1.20000 
AFIX   0 
N2B   3    0.478935    0.437072    0.751167    11.00000    0.08769    0.06353 = 
         0.05941   -0.02761   -0.01075   -0.00144 
N3B   3    0.459179    0.503070    0.778224    11.00000    0.07862    0.06251 = 
         0.07870   -0.02562   -0.02943    0.00743 
N4B   3    0.652994    0.612404    0.393032    11.00000    0.02930    0.07116 = 
         0.03385    0.00454    0.00160    0.01094 
C1B   1    0.471515    0.367432    0.798808    11.00000    0.07590    0.06740 = 
         0.07684   -0.03116   -0.02685    0.01184 
C2B   1    0.483892    0.572592    0.729845    11.00000    0.07147    0.06972 = 
         0.06077   -0.02466   -0.01140    0.00132 
AFIX  43 
H2B   2    0.473538    0.616894    0.747150    11.00000   -1.20000 
AFIX   0 
C3B   1    0.522955    0.591928    0.657031    11.00000    0.06719    0.06779 = 
         0.05713   -0.02213   -0.01136   -0.00047 
C4B   1    0.574306    0.667764    0.626766    11.00000    0.06217    0.07309 = 
         0.05899   -0.03365   -0.02047    0.00986 
AFIX  43 
H4B   2    0.579501    0.700182    0.654427    11.00000   -1.20000 
AFIX   0 
C5B   1    0.615470    0.691726    0.556780    11.00000    0.07944    0.04413 = 
         0.06641   -0.02385   -0.02166    0.00436 
AFIX  43 
H5B   2    0.648340    0.741098    0.537152    11.00000   -1.20000 
AFIX   0 
C6B   1    0.609646    0.644255    0.513828    11.00000    0.05421    0.05551 = 
         0.06102   -0.01025   -0.02427    0.01183 
C7B   1    0.559126    0.573094    0.544963    11.00000    0.07499    0.06685 = 
         0.04475   -0.01807   -0.01559    0.01028 
AFIX  43 
H7B   2    0.554306    0.541210    0.516788    11.00000   -1.20000 
AFIX   0 
C8B   1    0.515934    0.545616    0.612987    11.00000    0.08280    0.06401 = 
         0.06811   -0.02572   -0.01803    0.01113 
AFIX  43 
H8B   2    0.481902    0.496745    0.630742    11.00000   -1.20000 
AFIX   0 
C9B   1    0.658017    0.668459    0.439261    11.00000    0.05338    0.06395 = 
         0.06193   -0.01322   -0.01576    0.01064 
C10B  1    0.748481    0.741010    0.328742    11.00000    0.04939    0.08162 = 
         0.09787   -0.03679    0.00767    0.01573 
C11B  1    0.802249    0.796954    0.261756    11.00000    0.09937    0.10558 = 
         0.16751   -0.02654   -0.01247   -0.00768 
AFIX  43 
H11B  2    0.827233    0.847055    0.257537    11.00000   -1.20000 
AFIX   0 
C12B  1    0.811040    0.763228    0.202953    11.00000    0.08065    0.14062 = 
         0.07952    0.01260    0.03588    0.02628 
AFIX  43 
H12B  2    0.846249    0.792732    0.159154    11.00000   -1.20000 
AFIX   0 
C13B  1    0.770834    0.691701    0.208892    11.00000    0.18296    0.10429 = 
         0.11064   -0.04417   -0.01669    0.02544 
AFIX  43 
H13B  2    0.774370    0.676026    0.169170    11.00000   -1.20000 
AFIX   0 
C14B  1    0.729969    0.647585    0.265936    11.00000    0.12005    0.13818 = 
         0.10936   -0.04850   -0.04352    0.03369 
AFIX  43 
H14B  2    0.711735    0.596080    0.268024    11.00000   -1.20000 
AFIX   0 
C15B  1    0.708638    0.668836    0.328230    11.00000    0.07569    0.07853 = 
         0.09159   -0.05117   -0.04586    0.01704 
C16B  1    0.509191    0.290395    0.710901    11.00000    0.05252    0.09360 = 
         0.06879   -0.04031   -0.02287    0.01145 
C17B  1    0.563801    0.342189    0.652895    11.00000    0.08117    0.07599 = 
         0.07673   -0.03666   -0.02903    0.01059 
AFIX  43 
H17B  2    0.587341    0.388594    0.657613    11.00000   -1.20000 
AFIX   0 
C18B  1    0.586562    0.331628    0.589032    11.00000    0.09508    0.11628 = 
         0.10882   -0.03790   -0.03510    0.03359 
AFIX  43 
H18B  2    0.620991    0.371233    0.550789    11.00000   -1.20000 
AFIX   0 
C19B  1    0.557531    0.260094    0.581235    11.00000    0.08549    0.13577 = 
         0.11362   -0.07223   -0.02708    0.03429 
AFIX  43 
H19B  2    0.575601    0.249459    0.538281    11.00000   -1.20000 
AFIX   0 
C20B  1    0.500959    0.205083    0.639176    11.00000    0.08946    0.10467 = 
         0.13913   -0.07934   -0.05524    0.02219 
AFIX  43 
H20B  2    0.477606    0.158792    0.634140    11.00000   -1.20000 
AFIX   0 
C21B  1    0.478856    0.217806    0.703822    11.00000    0.07604    0.07167 = 
         0.07504   -0.03938   -0.02529    0.00544 
AFIX  43 
H21B  2    0.444210    0.178922    0.742569    11.00000   -1.20000 
AFIX   0 
O22B  4    0.283524    0.440015    1.042891    11.00000    0.09519    0.14147 = 
         0.07356   -0.03105   -0.00346   -0.02653 
C22B  1    0.329778    0.460659    0.982305    11.00000    0.07057    0.09640 = 
         0.09551   -0.04087   -0.05288    0.02483 
O23B  4    0.197359    0.474860    0.864922    11.00000    0.11261    0.11764 = 
         0.16982    0.01814   -0.06987   -0.01079 
C23B  1    0.275037    0.478541    0.874362    11.00000    0.09566    0.12554 = 
         0.10234   -0.04530   -0.05985   -0.00151 
O24B  4    0.346141    0.663352    0.875590    11.00000    0.09031    0.10766 = 
         0.11906   -0.03585   -0.02018    0.00994 
C24B  1    0.364929    0.598616    0.879215    11.00000    0.08315    0.02879 = 
         0.08953   -0.02859   -0.02561    0.01051 
RE3   6    0.117131    0.863530    0.910786    11.00000    0.07555    0.08122 = 
         0.08141   -0.02665   -0.00498   -0.00075 
RE4   6   -0.078625    0.756403    0.883297    11.00000    0.06951    0.09512 = 
         0.10172   -0.04339    0.01306   -0.01526 
S1C   5    0.081380    0.730126    0.904374    11.00000    0.08261    0.07640 = 
         0.09026   -0.02620    0.00558   -0.00869 
S2C   5    0.384936    0.962203    0.413488    11.00000    0.10607    0.11704 = 
         0.10527   -0.04965   -0.01925   -0.00288 
N1C   3    0.160558    0.670329    0.799859    11.00000    0.06684    0.08823 = 
         0.10607   -0.02666   -0.00381   -0.00904 
AFIX  43 
H1C   2    0.129304    0.629896    0.831475    11.00000   -1.20000 
AFIX   0 
N2C   3    0.199038    0.804418    0.777770    11.00000    0.06643    0.05773 = 
         0.07454   -0.00716   -0.00563   -0.00696 
N3C   3    0.187159    0.870996    0.800762    11.00000    0.05983    0.06938 = 
         0.10460   -0.03377   -0.00345    0.00395 
N4C   3    0.461106    1.107109    0.424234    11.00000    0.05465    0.10141 = 
         0.06609   -0.02937   -0.00194    0.05604 
C1C   1    0.156222    0.738450    0.819228    11.00000    0.05253    0.09211 = 
         0.10720   -0.05322   -0.00626   -0.00017 
C2C   1    0.222503    0.937794    0.753939    11.00000    0.05944    0.07887 = 
         0.09797   -0.03440   -0.00748   -0.00558 
AFIX  43 
H2C   2    0.219612    0.981271    0.772094    11.00000   -1.20000 
AFIX   0 
C3C   1    0.265227    0.958186    0.679673    11.00000    0.05530    0.06697 = 
         0.06093   -0.00646   -0.00675    0.01228 
C4C   1    0.321043    1.028052    0.649577    11.00000    0.05812    0.06598 = 
         0.07140   -0.02183   -0.00615    0.00082 
AFIX  43 
H4C   2    0.330959    1.059404    0.676778    11.00000   -1.20000 
AFIX   0 
C5C   1    0.363010    1.051356    0.576724    11.00000    0.05820    0.06910 = 
         0.07448   -0.03635    0.00152   -0.01045 
AFIX  43 
H5C   2    0.397294    1.099990    0.556068    11.00000   -1.20000 
AFIX   0 
C6C   1    0.354180    1.004150    0.536512    11.00000    0.04389    0.04324 = 
         0.08394   -0.02253   -0.01511    0.01119 
C7C   1    0.294321    0.933068    0.568618    11.00000    0.06601    0.07070 = 
         0.07790   -0.01531   -0.02674   -0.00520 
AFIX  43 
H7C   2    0.282643    0.901577    0.542085    11.00000   -1.20000 
AFIX   0 
C8C   1    0.254800    0.912328    0.638561    11.00000    0.07404    0.06718 = 
         0.07933   -0.02133   -0.01766   -0.01950 
AFIX  43 
H8C   2    0.218910    0.864509    0.659325    11.00000   -1.20000 
AFIX   0 
C9C   1    0.397027    1.027077    0.462328    11.00000    0.03760    0.10761 = 
         0.07182   -0.04436   -0.00297    0.00816 
C10C  1    0.453889    1.029147    0.342862    11.00000    0.04819    0.08088 = 
         0.07073   -0.02917   -0.00397    0.00646 
C11C  1    0.478096    1.021591    0.274801    11.00000    0.11663    0.10882 = 
         0.13814   -0.05608   -0.06052    0.00646 
AFIX  43 
H11C  2    0.458220    0.976970    0.265130    11.00000   -1.20000 
AFIX   0 
C12C  1    0.534992    1.086007    0.220821    11.00000    0.11727    0.16741 = 
         0.07864   -0.01885   -0.03189    0.01414 
AFIX  43 
H12C  2    0.549692    1.084030    0.175015    11.00000   -1.20000 
AFIX   0 
C13C  1    0.566518    1.147161    0.234473    11.00000    0.08355    0.10307 = 
         0.10506    0.01569   -0.01855    0.00512 
AFIX  43 
H13C  2    0.606159    1.186240    0.198854    11.00000   -1.20000 
AFIX   0 
C14C  1    0.541664    1.154177    0.300798    11.00000    0.06051    0.08267 = 
         0.26066   -0.02558   -0.04425   -0.00420 
AFIX  43 
H14C  2    0.563963    1.199157    0.308559    11.00000   -1.20000 
AFIX   0 
C15C  1    0.484478    1.097118    0.357371    11.00000    0.05290    0.08982 = 
         0.09546   -0.04321   -0.02360    0.02603 
C16C  1    0.206445    0.654140    0.738086    11.00000    0.06792    0.05849 = 
         0.08298   -0.02793   -0.00565    0.01936 
C17C  1    0.281197    0.700666    0.686871    11.00000    0.06915    0.07733 = 
         0.08686   -0.02460   -0.00206   -0.01101 
AFIX  43 
H17C  2    0.301300    0.746762    0.694246    11.00000   -1.20000 
AFIX   0 
C18C  1    0.324920    0.683262    0.628819    11.00000    0.08596    0.10612 = 
         0.09569   -0.06543    0.01585    0.00817 
AFIX  43 
H18C  2    0.375868    0.715109    0.597296    11.00000   -1.20000 
AFIX   0 
C19C  1    0.293519    0.616642    0.615685    11.00000    0.07206    0.17390 = 
         0.09408   -0.04477   -0.03405    0.04304 
AFIX  43 
H19C  2    0.319280    0.605065    0.573612    11.00000   -1.20000 
AFIX   0 
C20C  1    0.223938    0.568784    0.666188    11.00000    0.11266    0.08808 = 
         0.14597   -0.04915   -0.06043    0.04022 
AFIX  43 
H20C  2    0.207510    0.521083    0.659401    11.00000   -1.20000 
AFIX   0 
C21C  1    0.178528    0.585104    0.723590    11.00000    0.06605    0.06930 = 
         0.09980   -0.02137   -0.01849    0.01392 
AFIX  43 
H21C  2    0.128412    0.551819    0.754643    11.00000   -1.20000 
AFIX   0 
O22C  4    0.024022    0.829443    1.068460    11.00000    0.12268    0.21947 = 
         0.13124   -0.07766   -0.02438    0.02585 
C22C  1    0.059679    0.846671    0.999931    11.00000    0.14343    0.08675 = 
         0.12637   -0.01973   -0.06075    0.03356 
O23C  4    0.159144    1.035908    0.901675    11.00000    0.19595    0.10588 = 
         0.15657   -0.03742   -0.07363    0.00104 
C23C  1    0.138041    0.970437    0.905509    11.00000    0.17636    0.03754 = 
         0.12234   -0.03473   -0.02208   -0.01981 
O24C  4    0.294551    0.816599    0.948042    11.00000    0.13717    0.12510 = 
         0.10504   -0.02289   -0.06178    0.03343 
C24C  1    0.225911    0.835045    0.931779    11.00000    0.26681    0.06223 = 
         0.08371   -0.02972    0.00892    0.02447 
S1D   5   -0.039378    0.891153    0.886258    11.00000    0.06710    0.09558 = 
         0.11129   -0.04884   -0.00998    0.00987 
S2D   5    0.231468    0.809438    0.390774    11.00000    0.09844    0.09896 = 
         0.12216   -0.04288   -0.03680    0.01722 
N1D   3    0.002305    1.018077    0.777871    11.00000    0.12418    0.05564 = 
         0.11666   -0.03442   -0.03983    0.00987 
AFIX  43 
H1D   2   -0.000413    1.037721    0.811875    11.00000   -1.20000 
AFIX   0 
N2D   3   -0.000380    0.900218    0.745199    11.00000    0.04623    0.10396 = 
         0.11609   -0.03546   -0.00561   -0.00430 
N3D   3   -0.015431    0.814219    0.773509    11.00000    0.06423    0.06378 = 
         0.13504   -0.01607   -0.01042    0.01206 
N4D   3    0.150278    0.955225    0.386086    11.00000    0.03694    0.13124 = 
         0.05560   -0.02035   -0.00227   -0.01841 
C1D   1   -0.010718    0.939845    0.793482    11.00000    0.07152    0.14678 = 
         0.08230   -0.03686   -0.00669    0.02605 
C2D   1    0.001553    0.776182    0.723617    11.00000    0.06988    0.14125 = 
         0.10844   -0.08271    0.00683   -0.01595 
AFIX  43 
H2D   2   -0.010106    0.721005    0.739646    11.00000   -1.20000 
AFIX   0 
C3D   1    0.035415    0.807966    0.648269    11.00000    0.06257    0.05395 = 
         0.08680   -0.01344   -0.02935    0.01424 
C4D   1    0.080982    0.751698    0.618068    11.00000    0.08188    0.04783 = 
         0.10863   -0.01848   -0.03587    0.00077 
AFIX  43 
H4D   2    0.082152    0.699608    0.644936    11.00000   -1.20000 
AFIX   0 
C5D   1    0.127002    0.773891    0.544435    11.00000    0.08010    0.06137 = 
         0.08353   -0.02814   -0.02750    0.01684 
AFIX  43 
H5D   2    0.162236    0.737287    0.524518    11.00000   -1.20000 
AFIX   0 
C6D   1    0.118658    0.851938    0.501961    11.00000    0.05283    0.07395 = 
         0.11968   -0.03582   -0.04247    0.00896 
C7D   1    0.066309    0.905380    0.539288    11.00000    0.06499    0.07685 = 
         0.09913   -0.03983   -0.01509    0.03144 
AFIX  43 
H7D   2    0.058354    0.956796    0.514186    11.00000   -1.20000 
AFIX   0 
C8D   1    0.028756    0.883658    0.608755    11.00000    0.05279    0.10833 = 
         0.12722   -0.05931   -0.02062    0.01018 
AFIX  43 
H8D   2   -0.002286    0.920819    0.630264    11.00000   -1.20000 
AFIX   0 
C9D   1    0.160623    0.876649    0.429686    11.00000    0.06451    0.06964 = 
         0.07277   -0.02056   -0.03410    0.01483 
AFIX  66 
C10D  1    0.250848    0.876968    0.314417    11.00000    0.06379    0.07848 = 
         0.09886   -0.02600   -0.01708    0.00705 
C11D  1    0.305475    0.869086    0.250964    11.00000    0.07523    0.12529 = 
         0.21394   -0.10538   -0.00541   -0.00663 
AFIX  43 
H11D  2    0.334684    0.821853    0.248583    11.00000   -1.20000 
AFIX  65 
C12D  1    0.316446    0.931799    0.191071    11.00000    0.13440    0.16216 = 
         0.22200   -0.14383    0.02324   -0.03500 
AFIX  43 
H12D  2    0.352995    0.926525    0.148617    11.00000   -1.20000 
AFIX  65 
C13D  1    0.272790    1.002394    0.194629    11.00000    0.23812    0.17139 = 
         0.12126   -0.05858   -0.03287   -0.05095 
AFIX  43 
H13D  2    0.280130    1.044353    0.154557    11.00000   -1.20000 
AFIX  65 
C14D  1    0.218163    1.010277    0.258082    11.00000    0.13021    0.05820 = 
         0.21385    0.00272   -0.07790    0.00605 
AFIX  43 
H14D  2    0.188954    1.057510    0.260463    11.00000   -1.20000 
AFIX  65 
C15D  1    0.207191    0.947565    0.317976    11.00000    0.05902    0.06293 = 
         0.11832   -0.01743   -0.02704    0.01394 
AFIX   0 
C16D  1    0.020329    1.073592    0.711173    11.00000    0.05357    0.08290 = 
         0.11268   -0.00504   -0.03767    0.00962 
C17D  1    0.074200    1.057476    0.652637    11.00000    0.07477    0.08541 = 
         0.11084   -0.01602   -0.02301   -0.00878 
AFIX  43 
H17D  2    0.101229    1.008697    0.653905    11.00000   -1.20000 
AFIX   0 
C18D  1    0.087185    1.119130    0.589185    11.00000    0.07460    0.12524 = 
         0.12313   -0.00874   -0.05229   -0.02387 
AFIX  43 
H18D  2    0.121904    1.107858    0.548664    11.00000   -1.20000 
AFIX   0 
C19D  1    0.053398    1.192283    0.583026    11.00000    0.09371    0.08158 = 
         0.12664    0.01028   -0.05180   -0.00844 
AFIX  43 
H19D  2    0.066987    1.232108    0.541075    11.00000   -1.20000 
AFIX   0 
C20D  1   -0.003239    1.203203    0.644374    11.00000    0.11986    0.05600 = 
         0.18969   -0.02340   -0.08541    0.01031 
AFIX  43 
H20D  2   -0.032146    1.251270    0.642197    11.00000   -1.20000 
AFIX   0 
C21D  1   -0.019522    1.149300    0.706963    11.00000    0.09310    0.05813 = 
         0.23885   -0.03726   -0.07340    0.03581 
AFIX  43 
H21D  2   -0.056039    1.161191    0.746680    11.00000   -1.20000 
AFIX   0 
O22D  4   -0.273884    0.783948    0.878515    11.00000    0.07918    0.22163 = 
         0.13864   -0.08882   -0.00693   -0.04994 
C22D  1   -0.198815    0.776913    0.873972    11.00000    0.06923    0.13295 = 
         0.09691   -0.06676    0.00260   -0.01449 
O23D  4   -0.164415    0.693297    1.039502    11.00000    0.14579    0.14296 = 
         0.13568   -0.03542   -0.02719    0.00925 
C23D  1   -0.126770    0.725596    0.971954    11.00000    0.08888    0.12133 = 
         0.14161   -0.05790   -0.02180    0.05813 
O24D  4   -0.094949    0.591433    0.859639    11.00000    0.28637    0.13036 = 
         0.28259   -0.11857    0.13448   -0.11451 
C24D  1   -0.089492    0.648625    0.871769    11.00000    0.12244    0.14027 = 
         0.11889   -0.06910    0.05323   -0.06124 
HKLF 4 
  
REM  ev133127_2_0m in P-1 
REM R1 =  0.1087 for   10247 Fo > 4sig(Fo)  and  0.1513 for all   16715 data 
REM   1213 parameters refined using      5 restraints 
  
END 
  
WGHT      0.1616     17.7280 
  
REM Highest difference peak  2.272,  deepest hole -2.910,  1-sigma level  0.204 
Q1    1  -0.0407  0.7168  0.9017  11.00000  0.05    2.27 
Q2    1   0.3405  0.4726  0.9310  11.00000  0.05    2.00 
Q3    1   0.6345  0.3815  0.8666  11.00000  0.05    1.68 
Q4    1  -0.1230  0.7365  0.9273  11.00000  0.05    1.64 
Q5    1   0.4271  0.5027  0.8268  11.00000  0.05    1.62 
Q6    1   0.1628  0.8904  0.8550  11.00000  0.05    1.42 
Q7    1   0.5356  0.4164  0.8843  11.00000  0.05    1.41 
Q8    1   0.1766  0.8834  0.8784  11.00000  0.05    1.40 
Q9    1   0.3345  0.5401  0.8572  11.00000  0.05    1.33 
Q10   1   0.4427  0.4276  0.9109  11.00000  0.05    1.29 
Q11   1   0.0384  0.9063  0.8690  11.00000  0.05    1.24 
Q12   1   0.0738  0.8474  0.9570  11.00000  0.05    1.23 
Q13   1   0.1532  0.8205  0.9283  11.00000  0.05    1.18 
Q14   1   0.5504  0.3417  0.9740  11.00000  0.05    1.16 
Q15   1  -0.1575  0.7991  0.8324  11.00000  0.05    1.13 
Q16   1  -0.0037  0.7529  0.8294  11.00000  0.05    1.11 
Q17   1  -0.0236  0.7814  0.8448  11.00000  0.05    1.07 
Q18   1  -0.0504  0.7838  0.8191  11.00000  0.05    1.06 
Q19   1   0.4155  0.4741  0.9670  11.00000  0.05    1.04 
Q20   1   0.0402  0.8163  0.9104  11.00000  0.05    1.04 
Q21   1   0.6430  0.3106  0.9496  11.00000  0.05    1.03 
Q22   1   0.6176  0.3553  1.0001  11.00000  0.05    1.02 
Q23   1   0.3931  1.0977  0.7214  11.00000  0.05    0.99 
Q24   1   0.6602  0.4117  0.9130  11.00000  0.05    0.99 
Q25   1   0.3598  0.4936  0.8056  11.00000  0.05    0.98 
Q26   1   0.0970  0.8666  0.8234  11.00000  0.05    0.97 
Q27   1   0.4877  1.1293  0.4149  11.00000  0.05    0.96 
Q28   1   0.6598  0.6445  0.4040  11.00000  0.05    0.93 
Q29   1   0.5416  0.3673  0.8488  11.00000  0.05    0.92 
Q30   1   0.5014  0.3130  0.9234  11.00000  0.05    0.91 
Q31   1  -0.1012  0.8371  0.8284  11.00000  0.05    0.89 
Q32   1   0.6414  0.3394  0.9824  11.00000  0.05    0.89 
Q33   1   0.0412  0.9209  0.9084  11.00000  0.05    0.88 
Q34   1   0.4435  1.0740  0.4434  11.00000  0.05    0.88 
Q35   1   0.2922  1.1129  0.1729  11.00000  0.05    0.85 
Q36   1  -0.1158  0.7561  0.8110  11.00000  0.05    0.84 
Q37   1   0.1561  0.8412  0.9885  11.00000  0.05    0.83 
Q38   1   0.4766  0.5359  0.8817  11.00000  0.05    0.81 
Q39   1  -0.0009  0.8887  1.0834  11.00000  0.05    0.81 
Q40   1   0.4535  0.2888  0.9011  11.00000  0.05    0.80 
;
_shelx_res_checksum              16044


# start Validation Reply Form
_vrf_PLAT029_3c                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.914 Why?  
RESPONSE: The lack quality of the single crystals isolated, likely due to 
the disorder imposed by the delocation of the several solvent molecules in 
the crystal, is the responsible that a random group of reflections, along the 
different sets of the data collection, are after rejected in the data reduction 
process of SAINT. 
;
_vrf_PLAT234_3c                  
;
PROBLEM: Large Hirshfeld Difference C13C     --C14C             0.33 Ang.  
RESPONSE: Probably due to the lack of reflection quality of the individual 
crystals that causes the correction of absorption is not efficient.
;
_vrf_PLAT602_3c                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: During the structures analysis, it was observed that the unit cell
contains an acetone molecule strongly dissordered and additional large accessible
voids. The contribution to the diffraction of those densities (with difficult
assignation) were corrected using the SQUEEZE program.
;
_vrf_PLAT043_3c                  
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      29.52 Check 
RESPONSE: Although it is possible to detect electronic density attributable to 
at least one molecule of acetone per asymmetric unit, we proceeded to eliminate 
its contribution to reflections using the SQUEEZE program due to difficulties 
for an optimal refinement of the model. However, the presence of this acetone 
molecule (which on the other hand can be detected spectroscopically) was maintained 
in the compound formula.
;
_vrf_PLAT342_3c                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03312 Ang.  
RESPONSE: Probably due to the lack of reflection quality of the individual 
crystals that causes the correction of absorption is not efficient.
;
_vrf_PLAT911_3c                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1550 Report
RESPONSE: The lack quality of the single crystals isolated, likely due to 
the disorder imposed by the delocation of the several solvent molecules in 
the crystal, is the responsible that a random group of reflections, along the 
different sets of the data collection, are after rejected in the data reduction 
process of SAINT. 
;
_vrf_PLAT972_3c                  
;
PROBLEM: Check Calcd Resid. Dens.  0.86A   From Re3            -3.07 eA-3  
RESPONSE: Probably due to the lack of reflection quality of the individual 
crystals that causes the correction of absorption is not efficient.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_9c_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1828616'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT976_9c_sq_s             
;
PROBLEM: Check Calcd Resid. Dens.  1.03A   From O32            -2.23 eA-3
RESPONSE: The O32 is a carbonyl oxygen and it is not reasonable the protonation or tautomeric effect. It is probably due to a uneffective correction of the contribution of dissordered EtOH molecule in the crystal when it was omitted by SQUEEZE.
;
# Added during the CSD deposition process: Friday 09 March 2018 10:02 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H34 Cl0 N8 O8 Re2 S2'
_chemical_formula_weight         1311.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.8797(9)
_cell_length_b                   15.0510(13)
_cell_length_c                   18.0200(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.779(3)
_cell_angle_gamma                90
_cell_volume                     2660.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9312
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.31

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    4.681
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4314
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83846
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         28.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6640
_reflns_number_gt                5843
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+16.9965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6640
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S S 0.54996(13) 0.09924(9) 0.97631(7) 0.0212(3) Uani 1 1 d . . . . .
Re1 Re 0.67224(2) -0.04396(2) 0.98323(2) 0.01978(6) Uani 1 1 d . . . . .
C1 C 0.5224(5) 0.1024(4) 0.8760(3) 0.0229(11) Uani 1 1 d . . . . .
C2 C 0.5117(6) -0.1145(4) 0.8291(3) 0.0287(12) Uani 1 1 d . . . . .
C3 C 0.4440(6) -0.1033(4) 0.7503(3) 0.0291(12) Uani 1 1 d . . . . .
C4 C 0.3067(7) -0.1182(5) 0.7333(3) 0.0390(15) Uani 1 1 d . . . . .
H4 H 0.2535 -0.1340 0.7719 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2449(6) -0.1106(5) 0.6603(3) 0.0379(14) Uani 1 1 d . . . . .
H5 H 0.1494 -0.1195 0.6495 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3222(6) -0.0899(4) 0.6030(3) 0.0311(13) Uani 1 1 d . . . . .
C7 C 0.4600(7) -0.0752(5) 0.6207(4) 0.0473(18) Uani 1 1 d . . . . .
H7 H 0.5141 -0.0601 0.5823 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5204(7) -0.0822(6) 0.6940(4) 0.0510(19) Uani 1 1 d . . . . .
H8 H 0.6156 -0.0723 0.7053 0.061 Uiso 1 1 calc R U . . .
C9 C 0.2587(6) -0.0834(4) 0.5262(3) 0.0315(13) Uani 1 1 d . . . . .
C10 C 0.1225(7) -0.0743(4) 0.4250(3) 0.0363(14) Uani 1 1 d . . . . .
C11 C 0.0114(8) -0.0654(4) 0.3701(4) 0.0456(17) Uani 1 1 d . . . . .
H11 H -0.0791 -0.0601 0.3824 0.055 Uiso 1 1 calc R U . . .
C12 C 0.0402(9) -0.0646(5) 0.2961(4) 0.052(2) Uani 1 1 d . . . . .
H12 H -0.0323 -0.0556 0.2573 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1699(9) -0.0763(6) 0.2776(4) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.1841 -0.0784 0.2264 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2807(8) -0.0852(6) 0.3321(4) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.3706 -0.0936 0.3197 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2527(7) -0.0811(5) 0.4058(3) 0.0383(14) Uani 1 1 d . . . . .
C16 C 0.5266(7) -0.2085(4) 0.8563(3) 0.0398(15) Uani 1 1 d . . . . .
H16A H 0.5410 -0.2090 0.9110 0.060 Uiso 1 1 calc R U . . .
H16B H 0.6048 -0.2361 0.8366 0.060 Uiso 1 1 calc R U . . .
H16C H 0.4436 -0.2418 0.8389 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4686(8) 0.2091(5) 0.7721(4) 0.0432(17) Uani 1 1 d . . . . .
C18 C 0.3882(9) 0.1573(6) 0.7209(4) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.3505 0.1032 0.7361 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3629(11) 0.1854(8) 0.6463(5) 0.082(3) Uani 1 1 d . . . . .
H19 H 0.3067 0.1506 0.6111 0.098 Uiso 1 1 calc R U . . .
C20 C 0.4192(11) 0.2632(8) 0.6238(5) 0.083(3) Uani 1 1 d . . . . .
H20 H 0.4033 0.2812 0.5730 0.099 Uiso 1 1 calc R U . . .
C21 C 0.4978(10) 0.3146(7) 0.6745(6) 0.078(3) Uani 1 1 d . . . . .
H21 H 0.5352 0.3687 0.6590 0.094 Uiso 1 1 calc R U . . .
C22 C 0.5232(8) 0.2877(5) 0.7492(5) 0.058(2) Uani 1 1 d . . . . .
H22 H 0.5781 0.3235 0.7842 0.069 Uiso 1 1 calc R U . . .
C30 C 0.7561(5) -0.0259(4) 1.0834(3) 0.0266(12) Uani 1 1 d . . . . .
C31 C 0.7600(5) -0.1577(4) 0.9864(3) 0.0252(11) Uani 1 1 d . . . . .
C32 C 0.8284(5) 0.0066(4) 0.9458(3) 0.0276(12) Uani 1 1 d . . . . .
N1 N 0.4950(6) 0.1853(3) 0.8485(3) 0.0367(12) Uani 1 1 d . . . . .
H1 H 0.4934 0.2284 0.8814 0.044 Uiso 1 1 calc R U . . .
N2 N 0.5284(4) 0.0347(3) 0.8329(2) 0.0251(9) Uani 1 1 d . . . . .
N3 N 0.5547(4) -0.0476(3) 0.8701(2) 0.0223(9) Uani 1 1 d . . . . .
N4 N 0.1285(5) -0.0777(3) 0.5031(3) 0.0339(11) Uani 1 1 d . . . . .
O1 O 0.3403(5) -0.0852(3) 0.4707(2) 0.0403(10) Uani 1 1 d . . . . .
O30 O 0.8049(4) -0.0153(3) 1.1443(2) 0.0411(11) Uani 1 1 d . . . . .
O31 O 0.8173(5) -0.2245(3) 0.9906(3) 0.0457(11) Uani 1 1 d . . . . .
O32 O 0.9219(4) 0.0375(3) 0.9234(2) 0.0424(11) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S 0.0212(6) 0.0237(6) 0.0193(6) 0.0011(5) 0.0045(5) -0.0016(5)
Re1 0.01668(9) 0.02651(11) 0.01646(10) 0.00104(9) 0.00325(6) 0.00220(9)
C1 0.022(2) 0.030(3) 0.018(2) 0.006(2) 0.007(2) -0.003(2)
C2 0.032(3) 0.030(3) 0.024(3) 0.000(2) 0.002(2) -0.001(2)
C3 0.038(3) 0.028(3) 0.021(3) 0.001(2) 0.001(2) -0.006(2)
C4 0.042(3) 0.051(4) 0.024(3) -0.001(3) 0.005(3) 0.002(3)
C5 0.030(3) 0.053(4) 0.030(3) -0.002(3) 0.001(2) 0.000(3)
C6 0.037(3) 0.030(3) 0.025(3) -0.003(2) 0.000(2) -0.005(2)
C7 0.033(3) 0.077(5) 0.033(3) 0.009(3) 0.007(3) -0.011(3)
C8 0.035(3) 0.079(5) 0.037(4) 0.009(4) -0.004(3) -0.014(4)
C9 0.039(3) 0.029(3) 0.027(3) 0.000(2) 0.007(2) -0.004(3)
C10 0.044(4) 0.036(3) 0.028(3) 0.000(3) 0.000(3) -0.001(3)
C11 0.056(4) 0.040(4) 0.038(4) -0.003(3) -0.007(3) 0.004(3)
C12 0.071(5) 0.049(4) 0.032(4) 0.005(3) -0.017(3) 0.005(4)
C13 0.075(6) 0.070(5) 0.027(3) 0.004(3) -0.001(3) -0.006(4)
C14 0.058(5) 0.078(6) 0.029(4) -0.001(4) 0.010(3) -0.002(4)
C15 0.046(4) 0.045(4) 0.022(3) 0.002(3) -0.004(3) -0.003(3)
C16 0.059(4) 0.032(3) 0.026(3) -0.007(3) -0.005(3) -0.006(3)
C17 0.060(4) 0.043(4) 0.030(3) 0.014(3) 0.022(3) 0.020(3)
C18 0.077(6) 0.064(5) 0.035(4) 0.017(4) 0.003(4) 0.016(4)
C19 0.104(8) 0.100(8) 0.039(5) 0.028(5) -0.002(5) 0.028(6)
C20 0.097(8) 0.113(9) 0.042(5) 0.040(6) 0.023(5) 0.036(7)
C21 0.079(6) 0.089(7) 0.074(6) 0.053(6) 0.038(5) 0.030(6)
C22 0.065(5) 0.052(5) 0.060(5) 0.029(4) 0.027(4) 0.018(4)
C30 0.015(2) 0.040(3) 0.025(3) 0.000(2) 0.004(2) 0.001(2)
C31 0.029(3) 0.027(3) 0.021(3) 0.000(2) 0.007(2) 0.007(2)
C32 0.022(3) 0.042(3) 0.020(3) 0.005(2) 0.006(2) 0.002(2)
N1 0.058(3) 0.028(3) 0.027(3) 0.009(2) 0.019(2) 0.014(2)
N2 0.028(2) 0.028(2) 0.021(2) 0.0030(19) 0.0067(17) -0.0004(19)
N3 0.022(2) 0.023(2) 0.023(2) 0.0007(19) 0.0065(16) 0.0017(18)
N4 0.041(3) 0.035(3) 0.024(2) -0.003(2) -0.001(2) -0.001(2)
O1 0.042(2) 0.056(3) 0.021(2) 0.001(2) 0.0005(18) -0.003(2)
O30 0.027(2) 0.070(3) 0.025(2) -0.004(2) -0.0033(17) 0.001(2)
O31 0.043(3) 0.049(3) 0.046(3) 0.006(2) 0.008(2) 0.018(2)
O32 0.029(2) 0.059(3) 0.041(2) 0.013(2) 0.0114(18) 0.003(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
S C1 1.797(5) . ?
S Re1 2.4667(13) . ?
S Re1 2.5340(13) 3_657 ?
Re1 C32 1.913(5) . ?
Re1 C30 1.914(5) . ?
Re1 C31 1.917(5) . ?
Re1 N3 2.225(4) . ?
Re1 S 2.5341(13) 3_657 ?
C1 N2 1.286(7) . ?
C1 N1 1.357(7) . ?
C2 N3 1.290(7) . ?
C2 C16 1.499(8) . ?
C2 C3 1.506(7) . ?
C3 C8 1.371(9) . ?
C3 C4 1.373(8) . ?
C4 C5 1.388(8) . ?
C5 C6 1.391(8) . ?
C6 C7 1.379(8) . ?
C6 C9 1.453(8) . ?
C7 C8 1.388(9) . ?
C9 N4 1.308(8) . ?
C9 O1 1.356(7) . ?
C10 C15 1.375(9) . ?
C10 C11 1.394(9) . ?
C10 N4 1.403(8) . ?
C11 C12 1.396(10) . ?
C12 C13 1.372(12) . ?
C13 C14 1.388(10) . ?
C14 C15 1.389(9) . ?
C15 O1 1.372(7) . ?
C17 C22 1.384(10) . ?
C17 C18 1.384(11) . ?
C17 N1 1.418(8) . ?
C18 C19 1.404(10) . ?
C19 C20 1.377(15) . ?
C20 C21 1.367(15) . ?
C21 C22 1.399(11) . ?
C30 O30 1.157(6) . ?
C31 O31 1.152(7) . ?
C32 O32 1.150(7) . ?
N2 N3 1.419(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S Re1 95.11(18) . . ?
C1 S Re1 105.33(17) . 3_657 ?
Re1 S Re1 97.72(4) . 3_657 ?
C32 Re1 C30 89.9(2) . . ?
C32 Re1 C31 89.1(2) . . ?
C30 Re1 C31 87.4(2) . . ?
C32 Re1 N3 92.43(19) . . ?
C30 Re1 N3 171.3(2) . . ?
C31 Re1 N3 101.0(2) . . ?
C32 Re1 S 92.60(18) . . ?
C30 Re1 S 94.51(17) . . ?
C31 Re1 S 177.41(17) . . ?
N3 Re1 S 77.04(12) . . ?
C32 Re1 S 173.81(17) . 3_657 ?
C30 Re1 S 93.94(16) . 3_657 ?
C31 Re1 S 95.87(17) . 3_657 ?
N3 Re1 S 83.06(11) . 3_657 ?
S Re1 S 82.28(4) . 3_657 ?
N2 C1 N1 121.9(5) . . ?
N2 C1 S 125.1(4) . . ?
N1 C1 S 113.0(4) . . ?
N3 C2 C16 122.4(5) . . ?
N3 C2 C3 122.2(5) . . ?
C16 C2 C3 115.4(5) . . ?
C8 C3 C4 119.2(5) . . ?
C8 C3 C2 120.1(5) . . ?
C4 C3 C2 120.6(5) . . ?
C3 C4 C5 120.7(6) . . ?
C4 C5 C6 120.2(6) . . ?
C7 C6 C5 118.6(5) . . ?
C7 C6 C9 120.8(6) . . ?
C5 C6 C9 120.6(5) . . ?
C6 C7 C8 120.6(6) . . ?
C3 C8 C7 120.6(6) . . ?
N4 C9 O1 114.5(5) . . ?
N4 C9 C6 127.3(6) . . ?
O1 C9 C6 118.2(5) . . ?
C15 C10 C11 120.7(6) . . ?
C15 C10 N4 108.7(5) . . ?
C11 C10 N4 130.6(6) . . ?
C10 C11 C12 116.5(7) . . ?
C13 C12 C11 122.1(7) . . ?
C12 C13 C14 121.5(7) . . ?
C13 C14 C15 116.2(7) . . ?
O1 C15 C10 107.7(5) . . ?
O1 C15 C14 129.5(6) . . ?
C10 C15 C14 122.8(6) . . ?
C22 C17 C18 119.7(7) . . ?
C22 C17 N1 118.2(7) . . ?
C18 C17 N1 122.0(6) . . ?
C17 C18 C19 119.5(9) . . ?
C20 C19 C18 120.4(10) . . ?
C21 C20 C19 120.1(8) . . ?
C20 C21 C22 120.1(9) . . ?
C17 C22 C21 120.2(9) . . ?
O30 C30 Re1 178.9(5) . . ?
O31 C31 Re1 176.9(5) . . ?
O32 C32 Re1 179.6(6) . . ?
C1 N1 C17 126.3(5) . . ?
C1 N2 N3 115.1(4) . . ?
C2 N3 N2 112.4(4) . . ?
C2 N3 Re1 130.2(4) . . ?
N2 N3 Re1 117.3(3) . . ?
C9 N4 C10 104.2(5) . . ?
C9 O1 C15 105.0(5) . . ?

_refine_diff_density_max         2.166
_refine_diff_density_min         -2.376
_refine_diff_density_rms         0.152

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL ev160958_5_0m in P2(1)/n 
CELL 0.71073 9.8797 15.0510 18.0200 90.000 96.779 90.000 
ZERR 2.0000 0.0009 0.0013 0.0017 0.000 0.003 0.000 
LATT 1 
SYMM 0.5-X, 0.5+Y, 0.5-Z 
SFAC C H N O S CL RE 
UNIT 100 68 16 16 4 0 4 
MERG 2 
FMAP 2 
GRID 
PLAN 20 
TEMP -173 
SIZE 0.045 0.112 0.146 
BOND 
L.S. 20 
ACTA 
ABIN 
  
OMIT 0   0   2 
OMIT 0   1   4 
OMIT 1   2   0 
OMIT -1   1   1 
OMIT  7   1  13 
OMIT  7   1   7 
OMIT  0   6   0 
OMIT  0   4   1 
OMIT 0   7   1 
OMIT 2 4 0 
  
WGHT    0.016800   16.996500 
FVAR       0.07226   0.43325 
S     5    0.549965    0.099243    0.976314    11.00000    0.02122    0.02373 = 
         0.01926    0.00107    0.00455   -0.00164 
RE1   7    0.672245   -0.043955    0.983230    11.00000    0.01668    0.02651 = 
         0.01646    0.00104    0.00325    0.00220 
C1    1    0.522365    0.102386    0.875981    11.00000    0.02164    0.02989 = 
         0.01834    0.00598    0.00679   -0.00265 
C2    1    0.511712   -0.114465    0.829107    11.00000    0.03177    0.03029 = 
         0.02382    0.00018    0.00214   -0.00065 
C3    1    0.443996   -0.103335    0.750272    11.00000    0.03775    0.02795 = 
         0.02103    0.00062    0.00071   -0.00575 
C4    1    0.306714   -0.118240    0.733280    11.00000    0.04205    0.05125 = 
         0.02387   -0.00050    0.00514    0.00168 
AFIX  43 
H4    2    0.253508   -0.133967    0.771880    11.00000   -1.20000 
AFIX   0 
C5    1    0.244886   -0.110571    0.660313    11.00000    0.03026    0.05318 = 
         0.02968   -0.00171    0.00052   -0.00034 
AFIX  43 
H5    2    0.149399   -0.119468    0.649491    11.00000   -1.20000 
AFIX   0 
C6    1    0.322194   -0.089908    0.602976    11.00000    0.03736    0.03037 = 
         0.02478   -0.00296    0.00005   -0.00479 
C7    1    0.460003   -0.075206    0.620664    11.00000    0.03280    0.07726 = 
         0.03281    0.00861    0.00747   -0.01081 
AFIX  43 
H7    2    0.514113   -0.060132    0.582298    11.00000   -1.20000 
AFIX   0 
C8    1    0.520420   -0.082218    0.693983    11.00000    0.03489    0.07867 = 
         0.03745    0.00889   -0.00358   -0.01394 
AFIX  43 
H8    2    0.615585   -0.072298    0.705273    11.00000   -1.20000 
AFIX   0 
C9    1    0.258723   -0.083378    0.526223    11.00000    0.03947    0.02893 = 
         0.02690   -0.00032    0.00671   -0.00367 
C10   1    0.122490   -0.074321    0.424975    11.00000    0.04387    0.03590 = 
         0.02808   -0.00042    0.00024   -0.00111 
C11   1    0.011412   -0.065388    0.370113    11.00000    0.05639    0.03987 = 
         0.03751   -0.00261   -0.00670    0.00449 
AFIX  43 
H11   2   -0.079115   -0.060129    0.382447    11.00000   -1.20000 
AFIX   0 
C12   1    0.040178   -0.064576    0.296083    11.00000    0.07098    0.04904 = 
         0.03198    0.00465   -0.01656    0.00508 
AFIX  43 
H12   2   -0.032314   -0.055598    0.257253    11.00000   -1.20000 
AFIX   0 
C13   1    0.169855   -0.076336    0.277640    11.00000    0.07539    0.06975 = 
         0.02650    0.00388   -0.00073   -0.00639 
AFIX  43 
H13   2    0.184077   -0.078440    0.226442    11.00000   -1.20000 
AFIX   0 
C14   1    0.280657   -0.085221    0.332095    11.00000    0.05770    0.07850 = 
         0.02911   -0.00057    0.00998   -0.00245 
AFIX  43 
H14   2    0.370591   -0.093650    0.319684    11.00000   -1.20000 
AFIX   0 
C15   1    0.252680   -0.081097    0.405789    11.00000    0.04570    0.04536 = 
         0.02187    0.00194   -0.00422   -0.00347 
C16   1    0.526580   -0.208489    0.856255    11.00000    0.05910    0.03168 = 
         0.02647   -0.00662   -0.00453   -0.00608 
AFIX 137 
H16A  2    0.540972   -0.209026    0.911002    11.00000   -1.50000 
H16B  2    0.604842   -0.236086    0.836605    11.00000   -1.50000 
H16C  2    0.443646   -0.241831    0.838911    11.00000   -1.50000 
AFIX   0 
C17   1    0.468615    0.209055    0.772064    11.00000    0.06046    0.04283 = 
         0.03010    0.01444    0.02153    0.01976 
C18   1    0.388222    0.157286    0.720897    11.00000    0.07706    0.06419 = 
         0.03473    0.01699    0.00253    0.01581 
AFIX  43 
H18   2    0.350473    0.103159    0.736146    11.00000   -1.20000 
AFIX   0 
C19   1    0.362917    0.185423    0.646269    11.00000    0.10408    0.10006 = 
         0.03907    0.02822   -0.00194    0.02838 
AFIX  43 
H19   2    0.306694    0.150602    0.611063    11.00000   -1.20000 
AFIX   0 
C20   1    0.419162    0.263239    0.623816    11.00000    0.09698    0.11312 = 
         0.04194    0.03955    0.02342    0.03616 
AFIX  43 
H20   2    0.403275    0.281227    0.573001    11.00000   -1.20000 
AFIX   0 
C21   1    0.497768    0.314617    0.674486    11.00000    0.07902    0.08881 = 
         0.07385    0.05308    0.03847    0.02999 
AFIX  43 
H21   2    0.535218    0.368724    0.658985    11.00000   -1.20000 
AFIX   0 
C22   1    0.523213    0.287697    0.749162    11.00000    0.06546    0.05235 = 
         0.06013    0.02913    0.02675    0.01808 
AFIX  43 
H22   2    0.578099    0.323495    0.784216    11.00000   -1.20000 
AFIX   0 
C30   1    0.756115   -0.025915    1.083376    11.00000    0.01455    0.04031 = 
         0.02534   -0.00027    0.00382    0.00085 
C31   1    0.759995   -0.157741    0.986391    11.00000    0.02856    0.02715 = 
         0.02073   -0.00044    0.00662    0.00664 
C32   1    0.828418    0.006593    0.945827    11.00000    0.02185    0.04200 = 
         0.01978    0.00549    0.00577    0.00232 
N1    3    0.494982    0.185265    0.848532    11.00000    0.05800    0.02843 = 
         0.02714    0.00934    0.01926    0.01372 
AFIX  43 
H1    2    0.493445    0.228410    0.881380    11.00000   -1.20000 
AFIX   0 
N2    3    0.528436    0.034746    0.832859    11.00000    0.02808    0.02762 = 
         0.02054    0.00299    0.00666   -0.00041 
N3    3    0.554704   -0.047622    0.870099    11.00000    0.02207    0.02276 = 
         0.02294    0.00074    0.00655    0.00171 
N4    3    0.128471   -0.077683    0.503089    11.00000    0.04108    0.03530 = 
         0.02423   -0.00331   -0.00119   -0.00102 
O1    4    0.340276   -0.085170    0.470747    11.00000    0.04235    0.05642 = 
         0.02131    0.00147    0.00054   -0.00342 
O30   4    0.804880   -0.015263    1.144311    11.00000    0.02661    0.07019 = 
         0.02508   -0.00439   -0.00333    0.00058 
O31   4    0.817268   -0.224528    0.990592    11.00000    0.04262    0.04925 = 
         0.04582    0.00633    0.00810    0.01786 
O32   4    0.921919    0.037503    0.923392    11.00000    0.02901    0.05949 = 
         0.04058    0.01335    0.01144    0.00305 
HKLF 4 
  
REM  ev160958_5_0m in P2(1)/n 
REM R1 =  0.0461 for    5843 Fo > 4sig(Fo)  and  0.0569 for all    6640 data 
REM    318 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0167     17.0247 
  
REM Highest difference peak  2.166,  deepest hole -2.376,  1-sigma level  0.152 
Q1    1   0.6961 -0.0999  0.9842  11.00000  0.05    2.17 
Q2    1   0.7191  0.0034  0.9852  11.00000  0.05    1.70 
Q3    1   0.4830  0.3688  0.5507  11.00000  0.05    1.26 
Q4    1   0.6210 -0.0357  0.9493  11.00000  0.05    1.15 
Q5    1   0.6779 -0.2233  0.9813  11.00000  0.05    1.05 
Q6    1   0.5849  0.3372  0.9303  11.00000  0.05    0.98 
Q7    1   0.6376  0.0459  1.0855  11.00000  0.05    0.98 
Q8    1   0.5969 -0.0151  0.9991  11.00000  0.05    0.91 
Q9    1   0.7251  0.1396  1.0015  11.00000  0.05    0.84 
Q10   1   0.6509  0.1238  0.9484  11.00000  0.05    0.81 
Q11   1   0.7366  0.1293  0.9849  11.00000  0.05    0.79 
Q12   1   1.0786  0.0549  0.9540  11.00000  0.05    0.68 
Q13   1   0.5784  0.0563  0.9724  11.00000  0.05    0.63 
Q14   1   0.4649  0.0623  0.9607  11.00000  0.05    0.62 
Q15   1   0.2963  0.2373  0.4235  11.00000  0.05    0.60 
Q16   1   0.3726  0.3935  0.5476  11.00000  0.05    0.59 
Q17   1   0.9747  0.0364  0.9217  11.00000  0.05    0.57 
Q18   1   0.7443 -0.0413  1.0259  11.00000  0.05    0.56 
Q19   1   0.5545 -0.1433  0.6905  11.00000  0.05    0.55 
Q20   1   0.6550  0.0829  0.9967  11.00000  0.05    0.54 
;
_shelx_res_checksum              47896

_shelx_fab_file                  
; 
    2    0    0    -21.60      0.00 
    4    0    0      1.85      0.00 
    6    0    0    -10.66      0.00 
    8    0    0     -5.16      0.00 
   10    0    0      5.11      0.00 
   12    0    0      1.58      0.00 
    1    1    0     18.01      0.00 
    2    1    0    -12.65      0.00 
    3    1    0     -2.66      0.00 
    4    1    0    -15.98      0.00 
    5    1    0     -3.19      0.00 
    6    1    0      0.55      0.00 
    7    1    0     -5.05      0.00 
    8    1    0      4.10      0.00 
    9    1    0      1.09      0.00 
   10    1    0      0.14      0.00 
   11    1    0      0.55      0.00 
   12    1    0      0.80      0.00 
   13    1    0      0.89      0.00 
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    1    2    0    -38.59      0.00 
    2    2    0     13.09      0.00 
    3    2    0     -8.90      0.00 
    4    2    0     -0.40      0.00 
    5    2    0     -9.22      0.00 
    6    2    0      3.02      0.00 
    7    2    0      3.33      0.00 
    8    2    0      3.79      0.00 
    9    2    0      5.23      0.00 
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   11    2    0      0.15      0.00 
   12    2    0     -0.27      0.00 
   13    2    0     -0.69      0.00 
    1    3    0    -27.58      0.00 
    2    3    0    -12.71      0.00 
    3    3    0      2.45      0.00 
    4    3    0      6.13      0.00 
    5    3    0      6.63      0.00 
    6    3    0     -5.78      0.00 
    7    3    0      8.50      0.00 
    8    3    0      2.91      0.00 
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   10    3    0      1.15      0.00 
   11    3    0     -1.11      0.00 
   12    3    0     -0.56      0.00 
    0    4    0     -7.08      0.00 
    1    4    0     23.34      0.00 
    2    4    0     -7.03      0.00 
    3    4    0      9.28      0.00 
    4    4    0      1.63      0.00 
    5    4    0      4.72      0.00 
    6    4    0      8.49      0.00 
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    8    4    0     -1.25      0.00 
    9    4    0     -5.86      0.00 
   10    4    0      0.64      0.00 
   11    4    0      0.70      0.00 
   12    4    0     -1.31      0.00 
    1    5    0      4.65      0.00 
    2    5    0     22.64      0.00 
    3    5    0      2.33      0.00 
    4    5    0      1.29      0.00 
    5    5    0     -5.11      0.00 
    6    5    0      7.91      0.00 
    7    5    0     -0.96      0.00 
    8    5    0     -8.50      0.00 
    9    5    0     -0.25      0.00 
   10    5    0     -2.52      0.00 
   11    5    0      0.49      0.00 
   12    5    0      1.06      0.00 
    0    6    0     16.80      0.00 
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    2    6    0      6.84      0.00 
    3    6    0      2.15      0.00 
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    5    6    0      3.49      0.00 
    6    6    0    -10.10      0.00 
    7    6    0     -2.22      0.00 
    8    6    0     -0.17      0.00 
    9    6    0      2.63      0.00 
   10    6    0      1.38      0.00 
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   12    6    0      1.39      0.00 
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    6    7    0     -3.60      0.00 
    7    7    0     -7.08      0.00 
    8    7    0      5.75      0.00 
    9    7    0      2.47      0.00 
   10    7    0      2.63      0.00 
   11    7    0      1.45      0.00 
   12    7    0     -1.43      0.00 
    0    8    0     -0.74      0.00 
    1    8    0     -4.45      0.00 
    2    8    0     -1.74      0.00 
    3    8    0     -8.46      0.00 
    4    8    0      3.10      0.00 
    5    8    0     -5.39      0.00 
    6    8    0      2.86      0.00 
    7    8    0      5.09      0.00 
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   10    8    0     -1.22      0.00 
   11    8    0      1.19      0.00 
   12    8    0     -0.69      0.00 
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    2    9    0     -1.97      0.00 
    3    9    0      6.83      0.00 
    4    9    0     -2.07      0.00 
    5    9    0      1.06      0.00 
    6    9    0     -0.32      0.00 
    7    9    0      6.67      0.00 
    8    9    0      0.59      0.00 
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   10    9    0     -0.17      0.00 
   11    9    0     -2.27      0.00 
    0   10    0    -11.24      0.00 
    1   10    0      1.31      0.00 
    2   10    0     -0.73      0.00 
    3   10    0      6.16      0.00 
    4   10    0      0.20      0.00 
    5   10    0      1.69      0.00 
    6   10    0      3.42      0.00 
    7   10    0     -3.19      0.00 
    8   10    0      0.95      0.00 
    9   10    0     -1.03      0.00 
   10   10    0     -0.86      0.00 
   11   10    0     -0.19      0.00 
    1   11    0      3.20      0.00 
    2   11    0      7.15      0.00 
    3   11    0     -3.73      0.00 
    4   11    0      3.08      0.00 
    5   11    0      0.42      0.00 
    6   11    0      0.42      0.00 
    7   11    0     -2.00      0.00 
    8   11    0     -3.26      0.00 
    9   11    0      1.38      0.00 
   10   11    0     -1.40      0.00 
    0   12    0      8.33      0.00 
    1   12    0      4.06      0.00 
    2   12    0      1.89      0.00 
    3   12    0     -1.78      0.00 
    4   12    0     -2.72      0.00 
    5   12    0      1.47      0.00 
    6   12    0     -2.97      0.00 
    7   12    0      0.33      0.00 
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   10   12    0      1.47      0.00 
    1   13    0      3.24      0.00 
    2   13    0     -3.82      0.00 
    3   13    0      1.37      0.00 
    4   13    0     -2.20      0.00 
    5   13    0     -3.25      0.00 
    6   13    0     -0.75      0.00 
    7   13    0     -1.13      0.00 
    8   13    0      2.19      0.00 
    9   13    0     -0.51      0.00 
   10   13    0      0.22      0.00 
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    2   14    0     -1.32      0.00 
    3   14    0     -1.66      0.00 
    4   14    0      1.70      0.00 
    5   14    0     -1.92      0.00 
    6   14    0      0.33      0.00 
    7   14    0      0.21      0.00 
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   -4    7   20     -1.18      0.00 
   -3    7   20      2.44      0.00 
   -2    7   20      0.36      0.00 
   -1    7   20     -1.86      0.00 
    0    7   20     -0.22      0.00 
    1    7   20      0.89      0.00 
    2    7   20     -1.26      0.00 
    3    7   20      1.09      0.00 
    4    7   20      0.52      0.00 
   -6    8   20     -1.54      0.00 
   -5    8   20      0.74      0.00 
   -4    8   20      0.49      0.00 
   -3    8   20     -0.31      0.00 
   -2    8   20      1.13      0.00 
   -1    8   20     -0.10      0.00 
    0    8   20      0.50      0.00 
    1    8   20     -1.21      0.00 
    2    8   20      0.35      0.00 
    3    8   20      0.86      0.00 
   -5    9   20      0.14      0.00 
   -4    9   20      3.35      0.00 
   -3    9   20     -0.80      0.00 
   -2    9   20     -1.98      0.00 
   -1    9   20      1.56      0.00 
    0    9   20      0.55      0.00 
    1    9   20     -0.68      0.00 
    2    9   20      1.93      0.00 
    3    9   20     -0.59      0.00 
   -4   10   20     -0.12      0.00 
   -3   10   20      1.45      0.00 
   -2   10   20     -0.02      0.00 
   -1   10   20     -1.79      0.00 
    0   10   20      0.53      0.00 
    1   10   20      2.22      0.00 
    2   10   20     -0.43      0.00 
   -2   11   20      2.05      0.00 
   -1   11   20      0.53      0.00 
    0   11   20     -0.94      0.00 
   -7    0   21     -2.95      0.00 
   -5    0   21     -1.97      0.00 
   -3    0   21      0.56      0.00 
   -1    0   21      0.75      0.00 
    1    0   21      1.93      0.00 
    3    0   21     -0.57      0.00 
    5    0   21      0.80      0.00 
   -7    1   21      3.85      0.00 
   -6    1   21     -0.36      0.00 
   -5    1   21     -0.60      0.00 
   -4    1   21      0.34      0.00 
   -3    1   21     -0.19      0.00 
   -2    1   21     -0.65      0.00 
   -1    1   21     -1.14      0.00 
    0    1   21     -0.38      0.00 
    1    1   21      2.55      0.00 
    2    1   21     -0.50      0.00 
    3    1   21     -0.40      0.00 
    4    1   21      0.14      0.00 
    5    1   21      1.31      0.00 
   -7    2   21      0.91      0.00 
   -6    2   21      0.85      0.00 
   -5    2   21      2.86      0.00 
   -4    2   21     -1.35      0.00 
   -3    2   21     -2.73      0.00 
   -2    2   21      0.80      0.00 
   -1    2   21     -0.52      0.00 
    0    2   21      0.34      0.00 
    1    2   21     -2.04      0.00 
    2    2   21      0.40      0.00 
    3    2   21      0.89      0.00 
    4    2   21     -1.82      0.00 
   -7    3   21     -1.95      0.00 
   -6    3   21      0.95      0.00 
   -5    3   21      2.08      0.00 
   -4    3   21      0.34      0.00 
   -3    3   21     -2.38      0.00 
   -2    3   21     -0.90      0.00 
   -1    3   21      1.30      0.00 
    0    3   21      1.35      0.00 
    1    3   21     -1.41      0.00 
    2    3   21      1.16      0.00 
    3    3   21      0.32      0.00 
    4    3   21     -0.53      0.00 
   -7    4   21      0.72      0.00 
   -6    4   21      1.63      0.00 
   -5    4   21     -1.02      0.00 
   -4    4   21     -1.08      0.00 
   -3    4   21      3.52      0.00 
   -2    4   21      0.60      0.00 
   -1    4   21      0.89      0.00 
    0    4   21     -1.10      0.00 
    1    4   21      1.60      0.00 
    2    4   21      1.41      0.00 
    3    4   21     -0.85      0.00 
    4    4   21      2.40      0.00 
   -6    5   21      0.31      0.00 
   -5    5   21     -2.45      0.00 
   -4    5   21     -1.22      0.00 
   -3    5   21      1.94      0.00 
   -2    5   21      2.99      0.00 
   -1    5   21      0.81      0.00 
    0    5   21     -0.84      0.00 
    1    5   21      0.87      0.00 
    2    5   21     -1.00      0.00 
    3    5   21      0.25      0.00 
    4    5   21      0.93      0.00 
   -6    6   21     -1.76      0.00 
   -5    6   21     -1.89      0.00 
   -4    6   21      1.48      0.00 
   -3    6   21     -1.08      0.00 
   -2    6   21     -0.72      0.00 
   -1    6   21     -1.44      0.00 
    0    6   21      1.67      0.00 
    1    6   21      0.06      0.00 
    2    6   21     -2.34      0.00 
    3    6   21      0.22      0.00 
   -5    7   21      0.90      0.00 
   -4    7   21     -0.05      0.00 
   -3    7   21      0.00      0.00 
   -2    7   21     -1.72      0.00 
   -1    7   21     -1.66      0.00 
    0    7   21     -0.62      0.00 
    1    7   21     -0.98      0.00 
    2    7   21      0.63      0.00 
    3    7   21     -0.92      0.00 
   -5    8   21      1.25      0.00 
   -4    8   21     -0.75      0.00 
   -3    8   21     -0.85      0.00 
   -2    8   21      0.46      0.00 
   -1    8   21      0.98      0.00 
    0    8   21     -1.58      0.00 
    1    8   21     -0.57      0.00 
    2    8   21      1.42      0.00 
   -4    9   21      1.04      0.00 
   -3    9   21     -0.50      0.00 
   -2    9   21     -0.20      0.00 
   -1    9   21      1.04      0.00 
    0    9   21      1.70      0.00 
    1    9   21      0.37      0.00 
   -6    0   22     -2.52      0.00 
   -4    0   22      0.34      0.00 
   -2    0   22      0.06      0.00 
    0    0   22      0.61      0.00 
    2    0   22     -1.06      0.00 
   -6    1   22     -1.14      0.00 
   -5    1   22     -0.36      0.00 
   -4    1   22     -2.18      0.00 
   -3    1   22      1.29      0.00 
   -2    1   22      0.65      0.00 
   -1    1   22     -0.32      0.00 
    0    1   22      0.72      0.00 
    1    1   22     -0.09      0.00 
    2    1   22      2.96      0.00 
    3    1   22      0.51      0.00 
   -6    2   22      2.27      0.00 
   -5    2   22     -1.95      0.00 
   -4    2   22     -2.53      0.00 
   -3    2   22      0.57      0.00 
   -2    2   22      2.89      0.00 
   -1    2   22     -0.69      0.00 
    0    2   22     -0.85      0.00 
    1    2   22      0.21      0.00 
    2    2   22      1.36      0.00 
    3    2   22     -1.60      0.00 
   -6    3   22     -0.32      0.00 
   -5    3   22     -1.89      0.00 
   -4    3   22      2.30      0.00 
   -3    3   22     -0.87      0.00 
   -2    3   22     -2.41      0.00 
   -1    3   22      0.84      0.00 
    0    3   22     -0.99      0.00 
    1    3   22      0.74      0.00 
    2    3   22     -2.96      0.00 
    3    3   22     -1.53      0.00 
   -6    4   22     -2.04      0.00 
   -5    4   22      0.63      0.00 
   -4    4   22      3.38      0.00 
   -3    4   22      3.20      0.00 
   -2    4   22     -3.76      0.00 
   -1    4   22     -2.46      0.00 
    0    4   22     -0.50      0.00 
    1    4   22      0.13      0.00 
    2    4   22     -1.69      0.00 
    3    4   22      1.53      0.00 
   -5    5   22      3.79      0.00 
   -4    5   22      1.22      0.00 
   -3    5   22     -0.91      0.00 
   -2    5   22      2.49      0.00 
   -1    5   22     -1.10      0.00 
    0    5   22      1.00      0.00 
    1    5   22     -1.98      0.00 
    2    5   22      1.68      0.00 
   -5    6   22      0.95      0.00 
   -4    6   22     -0.17      0.00 
   -3    6   22     -3.32      0.00 
   -2    6   22      0.08      0.00 
   -1    6   22      2.91      0.00 
    0    6   22      1.93      0.00 
    1    6   22     -0.03      0.00 
    2    6   22      1.48      0.00 
   -4    7   22     -2.58      0.00 
   -3    7   22      1.12      0.00 
   -2    7   22     -1.91      0.00 
   -1    7   22      0.69      0.00 
    0    7   22     -0.75      0.00 
    1    7   22      2.16      0.00 
   -2    8   22      1.35      0.00 
   -1    8   22     -1.39      0.00 
    0    8   22     -1.51      0.00 
   -5    0   23      1.02      0.00 
   -3    0   23     -0.22      0.00 
   -1    0   23      0.65      0.00 
    1    0   23     -1.36      0.00 
   -5    1   23     -0.58      0.00 
   -4    1   23      1.84      0.00 
   -3    1   23      1.35      0.00 
   -2    1   23     -1.15      0.00 
   -1    1   23     -1.71      0.00 
    0    1   23      0.31      0.00 
    1    1   23      0.95      0.00 
    2    1   23     -0.60      0.00 
   -5    2   23     -0.53      0.00 
   -4    2   23      0.00      0.00 
   -3    2   23     -0.27      0.00 
   -2    2   23      1.07      0.00 
   -1    2   23     -0.28      0.00 
    0    2   23     -1.18      0.00 
    1    2   23      1.00      0.00 
    2    2   23     -0.85      0.00 
   -4    3   23     -1.62      0.00 
   -3    3   23     -4.62      0.00 
   -2    3   23     -1.42      0.00 
   -1    3   23      3.17      0.00 
    0    3   23      0.99      0.00 
    1    3   23     -0.95      0.00 
   -4    4   23     -1.87      0.00 
   -3    4   23     -0.60      0.00 
   -2    4   23     -1.14      0.00 
   -1    4   23     -1.41      0.00 
    0    4   23      2.04      0.00 
    1    4   23     -0.08      0.00 
   -3    5   23      2.04      0.00 
   -2    5   23      4.25      0.00 
   -1    5   23     -0.04      0.00 
    0    5   23     -2.23      0.00 
   -2    6   23      0.57      0.00 
   -1    6   23      2.81      0.00 
   -2    0   24     -0.64      0.00 
   -2    1   24     -1.30      0.00 
   -1    1   24      0.30      0.00 
   -2    2   24      3.47      0.00 
   -1    2   24     -0.33      0.00 
    0    1    1    -29.31      0.00 
    0    0    2     48.27      0.00 
    0    0    0      0.00      0.00 
# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_ 
  _platon_squeeze_void_nr 
  _platon_squeeze_void_average_x 
  _platon_squeeze_void_average_y 
  _platon_squeeze_void_average_z 
  _platon_squeeze_void_volume 
  _platon_squeeze_void_count_electrons 
  _platon_squeeze_void_content 
   1 -0.161  0.275  0.903        99        28 ' ' 
   2  0.160  0.725  0.097        99        28 ' ' 
   3  0.339  0.225  0.403        99        28 ' ' 
   4  0.661  0.775  0.597        99        28 ' ' 
_platon_squeeze_details 
TITL ev160958_5_0m in P2(1)/n 
CELL    9.8797   15.0510   18.0200     90.00     96.78     90.00 
SPGR P21/n 
# Note: Atoms in Void as Cxxx and Qxxx all others 
C101 0.915 0.830 0.568 !       8.50 eA-3 
C102 0.697 0.780 0.574 !       5.07 eA-3 
C103 0.218 0.153 0.457 !       3.95 eA-3 
Q104 0.220 0.501 0.483 !       2.06 eA-3 
Q105 0.796 0.409 0.516 !       1.95 eA-3 
Q106 0.989 0.143 0.043 !       1.95 eA-3 
Q107 0.820 0.285 0.514 !       1.57 eA-3 
Q108 0.366 0.097 0.018 !       1.56 eA-3 
C109 0.754 0.882 0.514 !       1.36 eA-3 
Q110 1.003 0.970 0.077 !       1.34 eA-3 
Q111 0.640 0.039 0.095 !       1.33 eA-3 
Q112 0.651 0.125 0.954 !       1.31 eA-3 
Q113 0.369 0.406 0.544 !       1.29 eA-3 
Q114 0.466 0.608 0.055 !       1.23 eA-3 
Q115 0.870 0.463 0.561 !       1.21 eA-3 
Q116 0.104 0.514 0.502 !       1.17 eA-3 
C117 0.181 0.220 0.434 !       1.16 eA-3 
Q118 0.029 0.059 0.982 !       1.15 eA-3 
Q119 0.253 0.065 0.982 !       1.11 eA-3 
Q120 0.061 0.341 0.579 !       1.09 eA-3 
C121 0.388 0.216 0.453 !       1.08 eA-3 
Q122 0.664 0.753 0.502 !       1.04 eA-3 
C123 0.342 0.179 0.409 !       1.02 eA-3 
Q124 0.188 0.374 0.517 !       1.01 eA-3 
Q125 0.655 0.495 0.766 !       0.98 eA-3 
Q126 0.445 0.469 0.655 !       0.95 eA-3 
Q127 0.446 0.737 0.016 !       0.94 eA-3 
Q128 0.624 0.109 0.908 !       0.94 eA-3 
Q129 0.502 0.699 0.598 !       0.94 eA-3 
Q130 1.008 0.345 0.455 !       0.93 eA-3 
Q131 0.897 0.567 0.500 !       0.92 eA-3 
Q132 0.504 0.033 0.980 !       0.92 eA-3 
Q133 0.603 0.139 0.981 !       0.92 eA-3 
Q134 0.880 0.388 0.438 !       0.92 eA-3 
Q135 0.349 0.906 0.000 !       0.91 eA-3 
Q136 0.259 0.593 0.595 !       0.91 eA-3 
Q137 0.274 0.405 0.452 !       0.90 eA-3 
Q138 0.437 0.646-0.002 !       0.90 eA-3 
Q139 0.470 0.079 0.015 !       0.90 eA-3 
Q140 0.473 0.991 0.061 !       0.90 eA-3 
Q141 0.211 0.185 0.016 !       0.89 eA-3 
Q142 0.493 0.730 0.074 !       0.88 eA-3 
Q143 0.868 0.671 0.763 !       0.88 eA-3 
Q144 0.600 0.747 0.452 !       0.87 eA-3 
C145 0.747 0.326 0.894 !       0.87 eA-3 
Q146 0.737 0.122 0.987 !       0.87 eA-3 
Q147 0.998 0.046 0.207 !       0.86 eA-3 
Q148 0.686 0.171 0.203 !       0.86 eA-3 
Q149 0.185 0.388 0.325 !       0.86 eA-3 
Q150 0.376 0.358 0.655 !       0.85 eA-3 
Q151 0.936 0.022 0.000 !       0.85 eA-3 
Q152 0.690 0.608 0.984 !       0.85 eA-3 
Q153 0.351 0.307 0.253 !       0.84 eA-3 
Q154 0.651 0.348 0.469 !       0.84 eA-3 
C155 0.751 0.197 0.912 !       0.83 eA-3 
Q156 0.570 0.488 0.924 !       0.83 eA-3 
Q157 0.096 0.998 0.219 !       0.82 eA-3 
Q158 0.372 0.042 0.986 !       0.82 eA-3 
Q159 0.931 0.232 0.248 !       0.82 eA-3 
C160 0.400 0.237 0.405 !       0.82 eA-3 
Q161 0.246 0.202 0.234 !       0.81 eA-3 
Q162 0.185 0.997 0.016 !       0.81 eA-3 
Q163 0.026 0.573 0.548 !       0.81 eA-3 
Q164 0.028 0.403 0.718 !       0.80 eA-3 
Q165 0.963 0.140 0.923 !       0.80 eA-3 
Q166 0.622 0.771 0.220 !       0.79 eA-3 
Q167 0.791 0.699 0.952 !       0.79 eA-3 
Q168 0.850 0.912 0.487 !       0.78 eA-3 
Q169 0.506 0.391 0.394 !       0.78 eA-3 
Q170 0.158 0.217 0.202 !       0.78 eA-3 
Q171 0.541 0.656 0.629 !       0.77 eA-3 
Q172 0.276 0.486 0.953 !       0.77 eA-3 
Q173 0.155 0.933 0.077 !       0.77 eA-3 
Q174 0.562 0.737 0.734 !       0.77 eA-3 
Q175 0.784 0.815 0.202 !       0.77 eA-3 
Q176 0.778 0.661 0.623 !       0.77 eA-3 
Q177 0.125 0.620 0.753 !       0.76 eA-3 
Q178 0.281 0.049 0.864 !       0.76 eA-3 
Q179 0.397 0.222 0.217 !       0.76 eA-3 
Q180 0.207 0.888 0.985 !       0.76 eA-3 
Q181 0.854 0.939 0.767 !       0.76 eA-3 
Q182 0.880 0.127 0.762 !       0.76 eA-3 
Q183 0.405 0.983 0.285 !       0.76 eA-3 
Q184 1.001 0.340 0.538 !       0.76 eA-3 
Q185 0.158 0.528 0.691 !       0.75 eA-3 
Q186 0.752 0.967 0.237 !       0.75 eA-3 
Q187 0.533 0.026 0.044 !       0.75 eA-3 
Q188 0.497 0.391 0.734 !       0.75 eA-3 
C189 0.253 0.279 0.452 !       0.75 eA-3 
Q190 0.277 0.910 0.130 !       0.75 eA-3 
Q191 0.194 0.358 0.281 !       0.74 eA-3 
Q192 0.687 0.922 0.168 !       0.74 eA-3 
Q193 0.972 0.186 0.280 !       0.74 eA-3 
Q194 0.750 0.520 0.436 !       0.74 eA-3 
Q195 0.472 0.763 0.613 !       0.74 eA-3 
Q196 0.969 0.360 0.347 !       0.74 eA-3 
Q197 0.961 0.119 0.170 !       0.74 eA-3 
Q198 0.224 0.483 0.355 !       0.74 eA-3 
Q199 0.527 0.034 0.094 !       0.74 eA-3 
;
_shelx_fab_checksum              97028
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1828617'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 N4 O8 Re2 S2'
_chemical_formula_weight         957.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.5694(7)
_cell_length_b                   14.1822(10)
_cell_length_c                   20.5737(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.892(3)
_cell_angle_gamma                90
_cell_volume                     3046.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9690
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      67.81

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    17.043
_shelx_estimated_absorpt_T_min   0.178
_shelx_estimated_absorpt_T_max   0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4194
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40059
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.800
_diffrn_reflns_theta_max         68.114
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5426
_reflns_number_gt                4766
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+2.7790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5426
_refine_ls_number_parameters     383
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C3S C 0.0988(14) 0.8459(8) 0.3092(6) 0.145(4) Uani 1 1 d . U . . .
H3S1 H 0.0189 0.8694 0.3207 0.174 Uiso 1 1 calc R U . . .
H3S2 H 0.0829 0.8270 0.2633 0.174 Uiso 1 1 calc R U . . .
O21 O -0.1871(5) 0.7858(4) 0.1225(3) 0.1004(17) Uani 1 1 d . U . . .
Re1 Re -0.06141(2) 0.96451(2) 0.08024(2) 0.04843(12) Uani 1 1 d . U . . .
Re2 Re 0.41128(2) 0.97001(2) 0.17778(2) 0.05961(12) Uani 1 1 d . U . . .
S1 S 0.06776(12) 1.09321(8) 0.03781(6) 0.0513(3) Uani 1 1 d . U . . .
N2 N 0.1506(4) 0.9399(3) 0.0957(2) 0.0499(8) Uani 1 1 d . U . . .
C1 C 0.1953(5) 1.0264(3) 0.0821(3) 0.0490(10) Uani 1 1 d . U . . .
N1 N 0.3092(4) 1.0564(3) 0.1031(2) 0.0563(9) Uani 1 1 d . U . . .
N3 N 0.2408(4) 0.8903(3) 0.1392(2) 0.0547(9) Uani 1 1 d . U . . .
O20 O -0.3207(5) 1.0616(4) 0.0473(3) 0.0907(14) Uani 1 1 d . U . . .
C3 C 0.1301(5) 0.7361(4) 0.1151(3) 0.0595(11) Uani 1 1 d . U . . .
C6 C -0.0541(6) 0.6113(4) 0.0538(3) 0.0626(12) Uani 1 1 d . U . . .
C8 C 0.0860(6) 0.6630(4) 0.1506(3) 0.0680(14) Uani 1 1 d . U . . .
H8 H 0.1193 0.6552 0.1949 0.082 Uiso 1 1 calc R U . . .
C20 C -0.2270(6) 1.0223(4) 0.0600(3) 0.0595(12) Uani 1 1 d . U . . .
C5 C -0.0024(6) 0.6790(4) 0.0178(3) 0.0627(12) Uani 1 1 d . U . . .
H5 H -0.0298 0.6830 -0.0273 0.075 Uiso 1 1 calc R U . . .
C2 C 0.2252(5) 0.8015(4) 0.1487(3) 0.0597(12) Uani 1 1 d . U . . .
H2 H 0.2836 0.7750 0.1822 0.072 Uiso 1 1 calc R U . . .
C4 C 0.0891(6) 0.7408(4) 0.0475(3) 0.0605(12) Uani 1 1 d . U . . .
H4 H 0.1236 0.7858 0.0223 0.073 Uiso 1 1 calc R U . . .
S2 S -0.2198(2) 0.56048(15) -0.06007(10) 0.0935(6) Uani 1 1 d . U . . .
O1 O 0.2765(5) 1.0350(3) 0.2352(2) 0.0769(11) Uani 1 1 d . U . . .
H1 H 0.2086 0.9971 0.2429 0.092 Uiso 1 1 calc R U . . .
O22 O -0.0546(7) 1.0327(4) 0.2208(3) 0.0994(18) Uani 1 1 d . U . . .
N4 N -0.2159(7) 0.4864(4) 0.0538(3) 0.0788(14) Uani 1 1 d . U . . .
C9 C -0.1592(7) 0.5501(4) 0.0236(3) 0.0678(13) Uani 1 1 d . U . . .
O24 O 0.6380(5) 1.1035(5) 0.2197(3) 0.114(2) Uani 1 1 d . U . . .
C7 C -0.0064(6) 0.6021(4) 0.1209(3) 0.0693(14) Uani 1 1 d . U . . .
H7 H -0.0373 0.5546 0.1454 0.083 Uiso 1 1 calc R U . . .
C22 C -0.0534(6) 1.0086(5) 0.1685(3) 0.0663(13) Uani 1 1 d . U . . .
C25 C 0.5104(6) 0.9089(5) 0.1207(4) 0.0786(15) Uani 1 1 d . U . . .
C21 C -0.1380(5) 0.8508(4) 0.1067(3) 0.0658(13) Uani 1 1 d . U . . .
C23 C 0.4800(7) 0.8865(6) 0.2488(4) 0.0896(19) Uani 1 1 d . U . . .
O23 O 0.5193(7) 0.8373(5) 0.2903(4) 0.141(3) Uani 1 1 d . U . . .
C1S C 0.2786(11) 1.1270(7) 0.2623(6) 0.125(3) Uani 1 1 d . U . . .
H1S1 H 0.2507 1.1227 0.3049 0.150 Uiso 1 1 calc R U . . .
H1S2 H 0.3668 1.1485 0.2697 0.150 Uiso 1 1 calc R U . . .
O1S O 0.1926(7) 0.9207(4) 0.3173(3) 0.1045(17) Uani 1 1 d . U . . .
H1S H 0.2058 0.9373 0.3559 0.157 Uiso 1 1 calc R U . . .
O25 O 0.5661(6) 0.8718(5) 0.0852(4) 0.120(2) Uani 1 1 d . U . . .
C11 C -0.3132(8) 0.4418(5) 0.0121(4) 0.0849(18) Uani 1 1 d . U . . .
C24 C 0.5547(7) 1.0530(6) 0.2040(4) 0.0815(17) Uani 1 1 d . U . . .
C10 C -0.3260(9) 0.4706(5) -0.0521(4) 0.088(2) Uani 1 1 d . U . . .
C12 C -0.3907(10) 0.3708(7) 0.0306(5) 0.120(3) Uani 1 1 d . U . . .
H12 H -0.3832 0.3515 0.0743 0.144 Uiso 1 1 calc R U . . .
C15 C -0.4172(11) 0.4313(8) -0.0996(5) 0.125(4) Uani 1 1 d . U . . .
H15 H -0.4282 0.4517 -0.1430 0.150 Uiso 1 1 calc R U . . .
C13 C -0.4783(12) 0.3300(8) -0.0169(6) 0.144(4) Uani 1 1 d . U . . .
H13 H -0.5293 0.2809 -0.0058 0.173 Uiso 1 1 calc R U . . .
C16 C 0.3536(6) 1.1453(5) 0.0784(3) 0.0732(16) Uani 1 1 d . U . . .
H16A H 0.2814 1.1811 0.0577 0.110 Uiso 1 1 calc R U . . .
H16B H 0.4095 1.1322 0.0469 0.110 Uiso 1 1 calc R U . . .
H16C H 0.3992 1.1808 0.1143 0.110 Uiso 1 1 calc R U . . .
C14 C -0.4915(12) 0.3599(8) -0.0794(6) 0.142(4) Uani 1 1 d . U . . .
H14 H -0.5530 0.3316 -0.1105 0.171 Uiso 1 1 calc R U . . .
C4S C 0.1388(18) 0.7656(8) 0.3488(8) 0.201(8) Uani 1 1 d . U . . .
H4S1 H 0.1987 0.7295 0.3284 0.302 Uiso 1 1 calc R U . . .
H4S2 H 0.0657 0.7273 0.3532 0.302 Uiso 1 1 calc R U . . .
H4S3 H 0.1790 0.7860 0.3916 0.302 Uiso 1 1 calc R U . . .
C2S C 0.204(2) 1.1972(10) 0.2253(9) 0.249(11) Uani 1 1 d . U . . .
H2S1 H 0.1654 1.1713 0.1838 0.373 Uiso 1 1 calc R U . . .
H2S2 H 0.2573 1.2495 0.2180 0.373 Uiso 1 1 calc R U . . .
H2S3 H 0.1378 1.2182 0.2492 0.373 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C3S 0.212(13) 0.103(7) 0.126(8) -0.011(5) 0.049(8) -0.035(6)
O21 0.081(3) 0.081(3) 0.145(5) 0.039(3) 0.036(3) -0.005(2)
Re1 0.04442(17) 0.05250(18) 0.04746(17) 0.00407(8) 0.00423(11) 0.00061(8)
Re2 0.04610(18) 0.0658(2) 0.0628(2) 0.00588(10) -0.00469(13) -0.00424(9)
S1 0.0526(6) 0.0470(6) 0.0517(6) 0.0033(5) 0.0004(5) -0.0010(5)
N2 0.0458(17) 0.051(2) 0.050(2) 0.0055(17) 0.0006(16) -0.0015(15)
C1 0.049(2) 0.051(2) 0.046(3) 0.0013(17) 0.0010(19) -0.0024(17)
N1 0.051(2) 0.060(2) 0.056(2) 0.0062(18) 0.0005(17) -0.0092(17)
N3 0.0483(19) 0.056(2) 0.058(2) 0.0078(17) 0.0022(17) 0.0014(16)
O20 0.058(2) 0.106(3) 0.106(4) 0.006(3) 0.008(3) 0.022(2)
C3 0.057(3) 0.052(3) 0.068(3) 0.007(2) 0.002(2) 0.003(2)
C6 0.072(3) 0.051(3) 0.064(3) -0.001(2) 0.006(2) -0.001(2)
C8 0.077(4) 0.059(3) 0.063(3) 0.012(2) -0.005(3) -0.005(2)
C20 0.049(2) 0.070(3) 0.058(3) 0.006(2) 0.007(2) 0.004(2)
C5 0.074(3) 0.055(3) 0.058(3) 0.002(2) 0.007(2) 0.002(2)
C2 0.055(3) 0.055(3) 0.066(3) 0.011(2) -0.001(2) 0.0031(19)
C4 0.070(3) 0.050(3) 0.061(2) 0.008(2) 0.010(2) 0.002(2)
S2 0.1162(15) 0.0816(11) 0.0740(10) 0.0070(9) -0.0124(10) -0.0229(11)
O1 0.084(3) 0.075(3) 0.073(3) -0.0026(17) 0.016(2) -0.0061(19)
O22 0.113(4) 0.128(5) 0.059(2) -0.013(2) 0.018(3) 0.013(3)
N4 0.098(4) 0.065(3) 0.071(3) -0.004(2) 0.006(3) -0.019(3)
C9 0.078(4) 0.056(3) 0.068(3) -0.002(2) 0.006(3) -0.003(2)
O24 0.078(3) 0.129(5) 0.126(5) -0.005(4) -0.017(3) -0.041(3)
C7 0.080(4) 0.058(3) 0.067(3) 0.011(2) 0.004(3) -0.011(3)
C22 0.063(3) 0.081(4) 0.054(2) -0.001(2) 0.008(2) 0.012(3)
C25 0.052(3) 0.077(4) 0.106(4) -0.001(3) 0.011(3) -0.002(2)
C21 0.055(3) 0.062(3) 0.082(4) 0.018(2) 0.016(3) 0.001(2)
C23 0.073(4) 0.089(4) 0.095(4) 0.025(3) -0.023(3) -0.003(3)
O23 0.129(5) 0.134(5) 0.139(6) 0.062(4) -0.049(4) 0.003(4)
C1S 0.142(8) 0.104(5) 0.131(8) -0.044(5) 0.027(6) -0.007(5)
O1S 0.148(5) 0.091(3) 0.080(3) 0.005(3) 0.033(4) 0.000(3)
O25 0.089(4) 0.113(4) 0.167(6) -0.032(4) 0.046(4) 0.004(3)
C11 0.097(5) 0.069(4) 0.085(3) -0.004(3) -0.001(3) -0.018(3)
C24 0.063(3) 0.089(4) 0.085(5) 0.005(3) -0.011(3) -0.017(3)
C10 0.104(6) 0.071(4) 0.082(3) -0.004(3) -0.006(3) -0.013(3)
C12 0.147(8) 0.109(6) 0.098(5) -0.004(5) 0.002(5) -0.064(6)
C15 0.143(8) 0.111(7) 0.103(5) 0.005(5) -0.035(5) -0.041(5)
C13 0.170(10) 0.122(8) 0.128(6) -0.001(6) -0.016(7) -0.082(7)
C16 0.068(3) 0.069(3) 0.081(4) 0.014(3) 0.005(3) -0.019(3)
C14 0.161(10) 0.126(8) 0.123(6) -0.002(6) -0.031(7) -0.067(7)
C4S 0.33(2) 0.092(7) 0.180(13) 0.005(7) 0.046(13) -0.046(10)
C2S 0.45(3) 0.106(8) 0.202(15) 0.006(10) 0.069(17) 0.094(13)

_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
C3S C4S 1.426(17) . ?
C3S O1S 1.444(12) . ?
O21 C21 1.129(7) . ?
Re1 C22 1.909(6) . ?
Re1 C20 1.919(6) . ?
Re1 C21 1.921(6) . ?
Re1 N2 2.241(4) . ?
Re1 S1 2.5152(12) . ?
Re1 S1 2.5541(13) 3_575 ?
Re2 C25 1.900(7) . ?
Re2 C24 1.929(7) . ?
Re2 C23 1.933(7) . ?
Re2 N1 2.124(4) . ?
Re2 N3 2.171(4) . ?
Re2 O1 2.190(5) . ?
S1 C1 1.780(5) . ?
S1 Re1 2.5541(13) 3_575 ?
N2 C1 1.359(6) . ?
N2 N3 1.393(6) . ?
C1 N1 1.287(7) . ?
N1 C16 1.464(7) . ?
N3 C2 1.288(7) . ?
O20 C20 1.131(7) . ?
C3 C8 1.390(8) . ?
C3 C4 1.394(8) . ?
C3 C2 1.461(8) . ?
C6 C5 1.377(8) . ?
C6 C7 1.401(9) . ?
C6 C9 1.470(9) . ?
C8 C7 1.374(9) . ?
C5 C4 1.376(8) . ?
S2 C10 1.723(8) . ?
S2 C9 1.748(7) . ?
O1 C1S 1.417(10) . ?
O22 C22 1.132(8) . ?
N4 C9 1.295(8) . ?
N4 C11 1.385(9) . ?
O24 C24 1.142(8) . ?
C25 O25 1.135(9) . ?
C23 O23 1.130(9) . ?
C1S C2S 1.417(18) . ?
C11 C10 1.370(11) . ?
C11 C12 1.387(11) . ?
C10 C15 1.380(12) . ?
C12 C13 1.368(12) . ?
C15 C14 1.382(14) . ?
C13 C14 1.341(15) . ?

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
C4S C3S O1S 112.5(12) . . ?
C22 Re1 C20 88.4(3) . . ?
C22 Re1 C21 87.9(3) . . ?
C20 Re1 C21 90.6(2) . . ?
C22 Re1 N2 91.1(2) . . ?
C20 Re1 N2 162.8(2) . . ?
C21 Re1 N2 106.5(2) . . ?
C22 Re1 S1 98.4(2) . . ?
C20 Re1 S1 98.06(18) . . ?
C21 Re1 S1 169.40(18) . . ?
N2 Re1 S1 65.03(11) . . ?
C22 Re1 S1 178.9(2) . 3_575 ?
C20 Re1 S1 92.37(19) . 3_575 ?
C21 Re1 S1 92.9(2) . 3_575 ?
N2 Re1 S1 87.90(11) . 3_575 ?
S1 Re1 S1 80.70(4) . 3_575 ?
C25 Re2 C24 88.1(3) . . ?
C25 Re2 C23 90.5(4) . . ?
C24 Re2 C23 88.6(3) . . ?
C25 Re2 N1 94.8(3) . . ?
C24 Re2 N1 98.0(3) . . ?
C23 Re2 N1 171.7(3) . . ?
C25 Re2 N3 92.4(2) . . ?
C24 Re2 N3 172.7(3) . . ?
C23 Re2 N3 98.7(2) . . ?
N1 Re2 N3 74.70(16) . . ?
C25 Re2 O1 173.0(2) . . ?
C24 Re2 O1 98.1(3) . . ?
C23 Re2 O1 92.9(3) . . ?
N1 Re2 O1 81.20(18) . . ?
N3 Re2 O1 81.03(18) . . ?
C1 S1 Re1 81.06(16) . . ?
C1 S1 Re1 102.89(17) . 3_575 ?
Re1 S1 Re1 99.30(4) . 3_575 ?
C1 N2 N3 111.2(4) . . ?
C1 N2 Re1 101.7(3) . . ?
N3 N2 Re1 137.7(3) . . ?
N1 C1 N2 124.6(5) . . ?
N1 C1 S1 126.2(4) . . ?
N2 C1 S1 109.0(4) . . ?
C1 N1 C16 120.1(5) . . ?
C1 N1 Re2 113.3(3) . . ?
C16 N1 Re2 126.4(4) . . ?
C2 N3 N2 120.0(5) . . ?
C2 N3 Re2 124.8(4) . . ?
N2 N3 Re2 114.8(3) . . ?
C8 C3 C4 118.9(5) . . ?
C8 C3 C2 119.2(5) . . ?
C4 C3 C2 121.8(5) . . ?
C5 C6 C7 118.9(5) . . ?
C5 C6 C9 121.4(6) . . ?
C7 C6 C9 119.7(5) . . ?
C7 C8 C3 120.5(5) . . ?
O20 C20 Re1 175.6(6) . . ?
C6 C5 C4 121.1(5) . . ?
N3 C2 C3 130.0(5) . . ?
C5 C4 C3 120.1(5) . . ?
C10 S2 C9 89.3(4) . . ?
C1S O1 Re2 128.9(6) . . ?
C9 N4 C11 112.1(6) . . ?
N4 C9 C6 125.8(6) . . ?
N4 C9 S2 113.9(5) . . ?
C6 C9 S2 120.3(5) . . ?
C8 C7 C6 120.2(5) . . ?
O22 C22 Re1 176.5(7) . . ?
O25 C25 Re2 177.8(7) . . ?
O21 C21 Re1 177.4(5) . . ?
O23 C23 Re2 179.5(8) . . ?
C2S C1S O1 117.5(11) . . ?
C10 C11 C12 120.4(7) . . ?
C10 C11 N4 114.5(7) . . ?
C12 C11 N4 125.0(7) . . ?
O24 C24 Re2 178.7(8) . . ?
C11 C10 C15 121.1(8) . . ?
C11 C10 S2 110.1(6) . . ?
C15 C10 S2 128.8(8) . . ?
C13 C12 C11 118.3(9) . . ?
C10 C15 C14 116.8(10) . . ?
C14 C13 C12 120.7(9) . . ?
C13 C14 C15 122.7(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O1S 0.93 1.90 2.594(7) 129.3 .
O1S H1S N4 0.82 1.97 2.785(8) 172.3 2
C16 H16A S1 0.96 2.56 3.097(6) 115.8 .

_refine_diff_density_max         1.966
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.175

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL ev132151_3_0m in P2(1)/c 
CELL 1.54178  10.56940  14.18220  20.57370  90.0000  98.8922  90.0000 
ZERR    4.00   0.00070   0.00100   0.00140   0.0000   0.0027   0.0000 
LATT 1 
SYMM -X, 0.5+Y, 0.5-Z 
SFAC C  H  N  O  S  Re 
UNIT 104 96 16 32 8 8 
L.S. 20 0    0 
BOND 
ACTA 
FMAP 2 
PLAN 20 
DELU 0.005 0.005 
DELU C1S C2S 
HTAB 
HTAB O1 O1S 
EQIV $1 -x, y+1/2, -z+1/2 
HTAB O1S N4_$1 
HTAB C16 S1 
SIZE 0.051 0.068 0.155 
TEMP 23.000 
WGHT    0.077900    2.779000 
FVAR       0.04365 
MOLE 1 
C3S   1    0.098758    0.845916    0.309191    11.00000    0.21235    0.10310 = 
         0.12631   -0.01093    0.04863   -0.03529 
AFIX  23 
H3S1  2    0.018924    0.869409    0.320704    11.00000   -1.20000 
H3S2  2    0.082911    0.827041    0.263335    11.00000   -1.20000 
AFIX   0 
O21   4   -0.187094    0.785821    0.122467    11.00000    0.08117    0.08084 = 
         0.14501    0.03895    0.03558   -0.00464 
RE1   6   -0.061413    0.964506    0.080241    11.00000    0.04442    0.05250 = 
         0.04746    0.00407    0.00423    0.00061 
RE2   6    0.411284    0.970008    0.177782    11.00000    0.04610    0.06580 = 
         0.06278    0.00588   -0.00469   -0.00424 
S1    5    0.067756    1.093215    0.037813    11.00000    0.05263    0.04698 = 
         0.05174    0.00327    0.00037   -0.00101 
N2    3    0.150582    0.939869    0.095664    11.00000    0.04584    0.05128 = 
         0.05030    0.00554    0.00061   -0.00147 
C1    1    0.195334    1.026379    0.082143    11.00000    0.04852    0.05087 = 
         0.04559    0.00128    0.00096   -0.00243 
N1    3    0.309187    1.056443    0.103146    11.00000    0.05060    0.05953 = 
         0.05645    0.00617    0.00051   -0.00921 
N3    3    0.240770    0.890273    0.139200    11.00000    0.04830    0.05597 = 
         0.05793    0.00779    0.00219    0.00140 
O20   4   -0.320746    1.061556    0.047297    11.00000    0.05841    0.10645 = 
         0.10589    0.00580    0.00846    0.02244 
C3    1    0.130111    0.736120    0.115120    11.00000    0.05680    0.05154 = 
         0.06760    0.00687    0.00163    0.00321 
C6    1   -0.054070    0.611274    0.053837    11.00000    0.07162    0.05098 = 
         0.06384   -0.00079    0.00580   -0.00055 
C8    1    0.086021    0.662966    0.150634    11.00000    0.07742    0.05889 = 
         0.06271    0.01193   -0.00462   -0.00507 
AFIX  43 
H8    2    0.119329    0.655176    0.194856    11.00000   -1.20000 
AFIX   0 
C20   1   -0.227015    1.022326    0.059971    11.00000    0.04940    0.07023 = 
         0.05849    0.00570    0.00687    0.00398 
C5    1   -0.002416    0.678996    0.017811    11.00000    0.07408    0.05468 = 
         0.05828    0.00211    0.00685    0.00204 
AFIX  43 
H5    2   -0.029801    0.683034   -0.027287    11.00000   -1.20000 
AFIX   0 
C2    1    0.225222    0.801545    0.148739    11.00000    0.05491    0.05497 = 
         0.06610    0.01119   -0.00068    0.00310 
AFIX  43 
H2    2    0.283573    0.775010    0.182211    11.00000   -1.20000 
AFIX   0 
C4    1    0.089088    0.740816    0.047455    11.00000    0.06990    0.05035 = 
         0.06139    0.00772    0.01031    0.00182 
AFIX  43 
H4    2    0.123596    0.785767    0.022331    11.00000   -1.20000 
AFIX   0 
S2    5   -0.219761    0.560485   -0.060066    11.00000    0.11623    0.08158 = 
         0.07397    0.00697   -0.01244   -0.02289 
O1    4    0.276499    1.035020    0.235221    11.00000    0.08358    0.07528 = 
         0.07297   -0.00257    0.01564   -0.00612 
AFIX  43 
H1    2    0.208616    0.997060    0.242925    11.00000   -1.20000 
AFIX   0 
O22   4   -0.054607    1.032747    0.220784    11.00000    0.11306    0.12819 = 
         0.05867   -0.01257    0.01844    0.01335 
N4    3   -0.215941    0.486358    0.053818    11.00000    0.09782    0.06531 = 
         0.07126   -0.00423    0.00643   -0.01914 
C9    1   -0.159244    0.550078    0.023628    11.00000    0.07807    0.05582 = 
         0.06775   -0.00205    0.00596   -0.00323 
O24   4    0.637963    1.103541    0.219686    11.00000    0.07777    0.12885 = 
         0.12647   -0.00460   -0.01676   -0.04123 
C7    1   -0.006373    0.602068    0.120932    11.00000    0.08047    0.05820 = 
         0.06675    0.01136    0.00364   -0.01105 
AFIX  43 
H7    2   -0.037304    0.554625    0.145444    11.00000   -1.20000 
AFIX   0 
C22   1   -0.053382    1.008579    0.168455    11.00000    0.06335    0.08100 = 
         0.05395   -0.00093    0.00755    0.01226 
C25   1    0.510416    0.908855    0.120669    11.00000    0.05216    0.07743 = 
         0.10567   -0.00087    0.01085   -0.00207 
C21   1   -0.137978    0.850797    0.106730    11.00000    0.05455    0.06202 = 
         0.08244    0.01791    0.01613    0.00117 
C23   1    0.480021    0.886470    0.248782    11.00000    0.07327    0.08893 = 
         0.09522    0.02523   -0.02259   -0.00338 
O23   4    0.519328    0.837345    0.290278    11.00000    0.12907    0.13357 = 
         0.13900    0.06171   -0.04899    0.00262 
C1S   1    0.278569    1.127034    0.262262    11.00000    0.14187    0.10409 = 
         0.13113   -0.04371    0.02666   -0.00711 
AFIX  23 
H1S1  2    0.250651    1.122651    0.304911    11.00000   -1.20000 
H1S2  2    0.366752    1.148519    0.269744    11.00000   -1.20000 
AFIX   0 
O1S   4    0.192569    0.920738    0.317281    11.00000    0.14790    0.09071 = 
         0.07964    0.00519    0.03254   -0.00016 
AFIX 147 
H1S   2    0.205834    0.937274    0.355928    11.00000   -1.50000 
AFIX   0 
O25   4    0.566110    0.871800    0.085196    11.00000    0.08851    0.11279 = 
         0.16715   -0.03195    0.04579    0.00436 
C11   1   -0.313231    0.441827    0.012149    11.00000    0.09676    0.06862 = 
         0.08465   -0.00430   -0.00096   -0.01806 
C24   1    0.554670    1.053003    0.203982    11.00000    0.06270    0.08944 = 
         0.08526    0.00451   -0.01105   -0.01734 
C10   1   -0.326025    0.470642   -0.052096    11.00000    0.10393    0.07081 = 
         0.08213   -0.00439   -0.00609   -0.01251 
C12   1   -0.390661    0.370833    0.030639    11.00000    0.14687    0.10870 = 
         0.09821   -0.00427    0.00245   -0.06439 
AFIX  43 
H12   2   -0.383176    0.351504    0.074261    11.00000   -1.20000 
AFIX   0 
C15   1   -0.417237    0.431251   -0.099560    11.00000    0.14263    0.11128 = 
         0.10302    0.00480   -0.03503   -0.04090 
AFIX  43 
H15   2   -0.428239    0.451702   -0.143018    11.00000   -1.20000 
AFIX   0 
C13   1   -0.478314    0.329980   -0.016935    11.00000    0.17029    0.12172 = 
         0.12751   -0.00136   -0.01616   -0.08206 
AFIX  43 
H13   2   -0.529297    0.280922   -0.005815    11.00000   -1.20000 
AFIX   0 
C16   1    0.353628    1.145291    0.078372    11.00000    0.06752    0.06905 = 
         0.08095    0.01393    0.00477   -0.01854 
AFIX 137 
H16A  2    0.281355    1.181103    0.057723    11.00000   -1.50000 
H16B  2    0.409482    1.132250    0.046851    11.00000   -1.50000 
H16C  2    0.399195    1.180798    0.114291    11.00000   -1.50000 
AFIX   0 
C14   1   -0.491466    0.359944   -0.079422    11.00000    0.16053    0.12600 = 
         0.12315   -0.00233   -0.03064   -0.06716 
AFIX  43 
H14   2   -0.553039    0.331596   -0.110480    11.00000   -1.20000 
AFIX   0 
C4S   1    0.138800    0.765632    0.348822    11.00000    0.33325    0.09221 = 
         0.18015    0.00548    0.04623   -0.04605 
AFIX 137 
H4S1  2    0.198695    0.729520    0.328410    11.00000   -1.50000 
H4S2  2    0.065706    0.727310    0.353171    11.00000   -1.50000 
H4S3  2    0.178953    0.786021    0.391563    11.00000   -1.50000 
AFIX   0 
C2S   1    0.203718    1.197193    0.225309    11.00000    0.44509    0.10586 = 
         0.20204    0.00594    0.06910    0.09408 
AFIX 137 
H2S1  2    0.165356    1.171346    0.183782    11.00000   -1.50000 
H2S2  2    0.257334    1.249534    0.217952    11.00000   -1.50000 
H2S3  2    0.137755    1.218228    0.249158    11.00000   -1.50000 
AFIX   0 
HKLF 4 
  
REM  ev132151_3_0m in P2(1)/c 
REM R1 =  0.0394 for    4766 Fo > 4sig(Fo)  and  0.0435 for all    5426 data 
REM    383 parameters refined using    116 restraints 
  
END 
  
WGHT      0.0807      2.9049 
  
REM Instructions for potential hydrogen bonds 
HTAB O1 O1S 
HTAB O1S N4_$1 
HTAB C16 S1 
  
REM Highest difference peak  1.966,  deepest hole -0.491,  1-sigma level  0.175 
Q1    1   0.3888  0.9129  0.1618  11.00000  0.05    1.97 
Q2    1  -0.0749  1.0180  0.0894  11.00000  0.05    1.82 
Q3    1   0.0110  0.9967  0.0924  11.00000  0.05    1.48 
Q4    1  -0.1121  0.9378  0.0618  11.00000  0.05    1.41 
Q5    1   0.4247  1.0166  0.1523  11.00000  0.05    1.37 
Q6    1   0.4962  0.9966  0.1896  11.00000  0.05    1.30 
Q7    1   0.3814  0.9997  0.2131  11.00000  0.05    1.29 
Q8    1   0.4945  0.9450  0.1877  11.00000  0.05    1.28 
Q9    1  -0.0620  0.9059  0.0823  11.00000  0.05    1.21 
Q10   1  -0.0588  1.1011  0.0807  11.00000  0.05    0.52 
Q11   1   0.3264  1.1978  0.2486  11.00000  0.05    0.48 
Q12   1   0.1242  1.0535  0.0641  11.00000  0.05    0.47 
Q13   1  -0.4730  1.0372  0.0137  11.00000  0.05    0.46 
Q14   1   0.2857  1.0395  0.3337  11.00000  0.05    0.44 
Q15   1   0.0445  1.1304  0.0687  11.00000  0.05    0.42 
Q16   1   0.2998  1.0382  0.0922  11.00000  0.05    0.42 
Q17   1   0.2903  1.0046  0.0860  11.00000  0.05    0.41 
Q18   1   0.0173  1.0516  0.0129  11.00000  0.05    0.40 
Q19   1  -0.2644  0.5987 -0.0329  11.00000  0.05    0.37 
Q20   1   0.1662  0.7738  0.1304  11.00000  0.05    0.37 
;
_shelx_res_checksum              85675
# start Validation Reply Form
_vrf_PLAT094_ev132151_3_0m       
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.24 Report
RESPONSE: This error is due to the dissordered nature of the solvent molecule
in the crystal.
;
# end Validation Reply Form    

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1828612'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H26 N8 O6 Re2 S4'
_chemical_formula_weight         1191.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.3658(15)
_cell_length_b                   10.1221(15)
_cell_length_c                   38.934(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.518(6)
_cell_angle_gamma                90
_cell_volume                     4072.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2164
_cell_measurement_theta_min      31.09
_cell_measurement_theta_max      68.18

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    13.842
_shelx_estimated_absorpt_T_min   0.366
_shelx_estimated_absorpt_T_max   0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4166
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43968
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         68.173
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             7023
_reflns_number_gt                6380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+11.2619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7023
_refine_ls_number_parameters     561
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S21 S 1.0079(3) 0.5981(3) 0.26537(7) 0.0670(7) Uani 0.7 1 d . . P A 1
N41 N 0.8993(11) 0.8171(10) 0.2778(2) 0.067(2) Uani 0.7 1 d . . P A 1
S22 S 0.8597(11) 0.8817(11) 0.2863(2) 0.098(3) Uani 0.3 1 d . . P A 2
N42 N 0.985(3) 0.669(2) 0.2656(6) 0.092(10) Uani 0.3 1 d . U P A 2
S2A1 S 1.3684(18) 0.6180(14) 0.2100(5) 0.088(4) Uani 0.3 1 d . . P B 3
N4A1 N 1.252(3) 0.823(4) 0.2242(7) 0.099(11) Uani 0.3 1 d . U P B 3
N4A2 N 1.3456(18) 0.6728(15) 0.2113(5) 0.070(4) Uani 0.7 1 d . . P B 4
S2A2 S 1.2275(3) 0.8688(4) 0.23754(9) 0.0743(8) Uani 0.7 1 d . . P B 4
Re1 Re 0.75988(2) 0.80841(3) 0.00858(2) 0.04299(10) Uani 1 1 d . . . . .
Re2 Re 0.45751(2) 0.73239(2) 0.05186(2) 0.04212(9) Uani 1 1 d . . . . .
S1 S 0.63141(14) 0.60843(13) 0.02677(3) 0.0443(3) Uani 1 1 d . . . . .
S1A S 0.59133(12) 0.93082(13) 0.03618(3) 0.0404(3) Uani 1 1 d . . . . .
N1A N 0.6324(5) 1.0547(5) 0.09599(12) 0.0549(12) Uani 1 1 d . . . . .
H1A H 0.5562 1.0845 0.0902 0.066 Uiso 1 1 calc R U . . .
N1 N 0.8068(6) 0.4678(5) 0.06375(13) 0.0611(14) Uani 1 1 d . . . . .
H1 H 0.8295 0.4488 0.0436 0.073 Uiso 1 1 calc R U . . .
N2 N 0.6849(5) 0.5940(5) 0.09669(11) 0.0489(11) Uani 1 1 d . . . . .
N2A N 0.8004(5) 0.9232(5) 0.08391(11) 0.0469(11) Uani 1 1 d . . . . .
N3 N 0.5890(5) 0.6893(5) 0.09776(12) 0.0459(11) Uani 1 1 d . . . . .
N3A N 0.8499(5) 0.8329(5) 0.06150(11) 0.0460(11) Uani 1 1 d . . . . .
O20 O 0.2965(5) 0.7610(5) -0.01730(13) 0.0714(14) Uani 1 1 d . . . . .
O20A O 0.6000(5) 0.7898(5) -0.06066(12) 0.0728(15) Uani 1 1 d . . . . .
O21 O 0.2867(6) 0.4933(5) 0.06330(14) 0.0766(14) Uani 1 1 d . . . . .
O21A O 0.8839(5) 1.0571(6) -0.01919(14) 0.0778(14) Uani 1 1 d . . . . .
O22 O 0.2852(5) 0.9222(5) 0.08932(13) 0.0720(13) Uani 1 1 d . . . . .
O22A O 0.9784(6) 0.6446(7) -0.01848(15) 0.0919(18) Uani 1 1 d . . . . .
C1 C 0.7107(6) 0.5551(5) 0.06621(14) 0.0466(13) Uani 1 1 d . . . . .
C1A C 0.6872(5) 0.9692(5) 0.07480(13) 0.0428(12) Uani 1 1 d . . . . .
C2A C 0.9508(6) 0.7693(6) 0.07393(15) 0.0473(13) Uani 1 1 d . . . . .
H2A1 H 0.9847 0.7108 0.0586 0.057 Uiso 1 1 calc R U . . .
C2 C 0.5825(6) 0.7440(6) 0.12759(15) 0.0498(14) Uani 1 1 d . . . . .
H2B H 0.5135 0.8021 0.1288 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6637(7) 0.7310(6) 0.15972(15) 0.0557(15) Uani 1 1 d . . . . .
C3A C 1.0212(6) 0.7733(6) 0.10804(15) 0.0496(13) Uani 1 1 d . . . . .
C4A C 1.1123(6) 0.6718(7) 0.11517(16) 0.0561(15) Uani 1 1 d . . . . .
H4A H 1.1233 0.6080 0.0985 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7663(8) 0.6427(8) 0.16666(17) 0.076(2) Uani 1 1 d . . . . .
H4 H 0.7866 0.5829 0.1498 0.091 Uiso 1 1 calc R U . . .
C5A C 1.1849(7) 0.6644(7) 0.14591(17) 0.0612(16) Uani 1 1 d . . . . .
H5A H 1.2430 0.5950 0.1499 0.073 Uiso 1 1 calc R U . . .
C5 C 0.8372(8) 0.6427(9) 0.19772(17) 0.078(2) Uani 1 1 d . . . . .
H5 H 0.9025 0.5805 0.2019 0.093 Uiso 1 1 calc R U . . .
C6A C 1.1732(7) 0.7590(7) 0.17128(17) 0.0586(16) Uani 1 1 d . . . . .
C6 C 0.8139(8) 0.7329(7) 0.22299(17) 0.0637(18) Uani 1 1 d . . . . .
C7 C 0.7161(9) 0.8232(8) 0.21689(17) 0.073(2) Uani 1 1 d . . . . .
H7 H 0.7016 0.8867 0.2334 0.087 Uiso 1 1 calc R U . . .
C7A C 1.0841(7) 0.8601(8) 0.16463(18) 0.070(2) Uani 1 1 d . . . . .
H7A H 1.0748 0.9243 0.1814 0.084 Uiso 1 1 calc R U . . .
C8 C 0.6381(8) 0.8202(7) 0.18579(16) 0.0673(19) Uani 1 1 d . . . . .
H8 H 0.5685 0.8781 0.1825 0.081 Uiso 1 1 calc R U . . .
C8A C 1.0084(7) 0.8677(8) 0.13352(17) 0.0679(19) Uani 1 1 d . . . . .
H8A H 0.9491 0.9362 0.1298 0.081 Uiso 1 1 calc R U . . .
C9A C 1.2542(7) 0.7533(7) 0.20390(19) 0.0582(16) Uani 1 1 d . . . . .
C9 C 0.8962(9) 0.7342(8) 0.25602(17) 0.0662(19) Uani 1 1 d . . . . .
C10A C 1.4074(8) 0.6948(8) 0.2457(2) 0.0721(19) Uani 1 1 d . U . . .
C10 C 1.0503(9) 0.6797(8) 0.30334(18) 0.077(2) Uani 1 1 d . U . . .
C11 C 1.1408(10) 0.6330(11) 0.3287(3) 0.101(3) Uani 1 1 d . U . . .
H11 H 1.1837 0.5533 0.3263 0.121 Uiso 1 1 calc R U . . .
C11A C 1.5103(10) 0.6277(10) 0.2621(3) 0.112(3) Uani 1 1 d . U . . .
H11A H 1.5456 0.5553 0.2516 0.135 Uiso 1 1 calc R U . . .
C12A C 1.5577(13) 0.6659(13) 0.2924(3) 0.129(4) Uani 1 1 d . U . . .
H12A H 1.6302 0.6226 0.3026 0.155 Uiso 1 1 calc R U . . .
C12 C 1.1636(11) 0.7100(11) 0.3572(2) 0.105(3) Uani 1 1 d . U . . .
H12 H 1.2232 0.6813 0.3747 0.126 Uiso 1 1 calc R U . . .
C13A C 1.5077(14) 0.7623(14) 0.3091(3) 0.122(4) Uani 1 1 d . U . . .
H13A H 1.5418 0.7812 0.3313 0.146 Uiso 1 1 calc R U . . .
C13 C 1.1033(13) 0.8254(11) 0.3609(2) 0.109(3) Uani 1 1 d . U . . .
H13 H 1.1240 0.8753 0.3806 0.130 Uiso 1 1 calc R U . . .
C14A C 1.4052(14) 0.8383(13) 0.2949(3) 0.121(3) Uani 1 1 d . U . . .
H14A H 1.3731 0.9102 0.3064 0.145 Uiso 1 1 calc R U . . .
C14 C 1.0132(13) 0.8717(10) 0.3369(3) 0.112(3) Uani 1 1 d . U . . .
H14 H 0.9716 0.9518 0.3399 0.135 Uiso 1 1 calc R U . . .
C15 C 0.9851(9) 0.7956(8) 0.30770(19) 0.077(2) Uani 1 1 d . U . . .
C16A C 0.6985(7) 1.0976(8) 0.12829(16) 0.0678(18) Uani 1 1 d . . . . .
H16A H 0.7299 1.0218 0.1412 0.102 Uiso 1 1 calc R U . . .
H16B H 0.6394 1.1459 0.1413 0.102 Uiso 1 1 calc R U . . .
H16C H 0.7700 1.1534 0.1237 0.102 Uiso 1 1 calc R U . . .
C16 C 0.8743(9) 0.4041(8) 0.0930(2) 0.086(3) Uani 1 1 d . . . . .
H16D H 0.9238 0.4686 0.1065 0.129 Uiso 1 1 calc R U . . .
H16E H 0.9314 0.3379 0.0852 0.129 Uiso 1 1 calc R U . . .
H16F H 0.8128 0.3635 0.1069 0.129 Uiso 1 1 calc R U . . .
C20 C 0.3565(6) 0.7547(5) 0.00884(17) 0.0522(15) Uani 1 1 d . . . . .
C20A C 0.6610(7) 0.7954(6) -0.03511(16) 0.0559(15) Uani 1 1 d . . . . .
C21 C 0.3538(7) 0.5817(7) 0.05965(16) 0.0560(15) Uani 1 1 d . . . . .
C21A C 0.8393(7) 0.9644(8) -0.00807(16) 0.0611(17) Uani 1 1 d . . . . .
C22A C 0.8993(7) 0.7048(7) -0.00849(17) 0.0600(16) Uani 1 1 d . . . . .
C22 C 0.3453(6) 0.8484(6) 0.07542(16) 0.0533(14) Uani 1 1 d . . . . .
C15A C 1.3510(9) 0.7979(8) 0.2607(2) 0.078(2) Uani 1 1 d . U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S21 0.0841(18) 0.0679(19) 0.0465(13) -0.0042(14) -0.0110(11) 0.0087(16)
N41 0.088(7) 0.059(6) 0.053(6) -0.004(5) -0.005(4) 0.009(5)
S22 0.132(8) 0.097(7) 0.063(4) -0.011(4) -0.012(4) -0.010(6)
N42 0.18(3) 0.043(13) 0.046(12) -0.006(11) -0.044(15) 0.005(16)
S2A1 0.085(7) 0.104(10) 0.071(5) 0.008(7) -0.025(4) 0.025(7)
N4A1 0.086(19) 0.14(3) 0.064(18) -0.011(17) -0.016(14) 0.069(19)
N4A2 0.069(10) 0.085(11) 0.052(6) 0.008(8) -0.020(6) 0.003(8)
S2A2 0.073(2) 0.090(2) 0.0577(18) -0.0064(15) -0.0145(14) 0.0140(16)
Re1 0.04232(16) 0.05227(17) 0.03384(14) -0.00049(9) -0.00030(10) 0.00417(10)
Re2 0.04125(16) 0.04398(15) 0.04042(15) -0.00357(10) -0.00126(10) -0.00036(10)
S1 0.0488(8) 0.0468(7) 0.0365(6) -0.0062(5) -0.0014(5) 0.0032(6)
S1A 0.0393(7) 0.0445(7) 0.0360(6) -0.0021(5) -0.0046(5) 0.0013(5)
N1A 0.056(3) 0.061(3) 0.046(3) -0.015(2) -0.006(2) 0.008(2)
N1 0.076(4) 0.059(3) 0.048(3) -0.005(2) 0.000(2) 0.024(3)
N2 0.055(3) 0.050(3) 0.041(2) 0.002(2) 0.002(2) 0.006(2)
N2A 0.044(3) 0.053(3) 0.042(2) -0.006(2) -0.0048(19) 0.004(2)
N3 0.049(3) 0.048(3) 0.041(2) 0.002(2) 0.0012(19) 0.002(2)
N3A 0.047(3) 0.054(3) 0.036(2) 0.000(2) -0.0031(19) -0.001(2)
O20 0.076(4) 0.069(3) 0.064(3) -0.004(2) -0.031(3) -0.001(2)
O20A 0.082(4) 0.091(4) 0.042(2) -0.013(2) -0.021(2) 0.024(3)
O21 0.088(4) 0.054(3) 0.091(4) -0.009(2) 0.026(3) -0.019(3)
O21A 0.056(3) 0.078(3) 0.099(4) 0.029(3) 0.004(3) -0.007(3)
O22 0.067(3) 0.066(3) 0.086(3) -0.012(3) 0.020(2) 0.009(2)
O22A 0.079(4) 0.106(4) 0.094(4) -0.013(3) 0.026(3) 0.036(3)
C1 0.056(4) 0.042(3) 0.041(3) 0.000(2) -0.002(2) 0.001(2)
C1A 0.044(3) 0.045(3) 0.039(3) 0.000(2) -0.003(2) 0.001(2)
C2A 0.042(3) 0.055(3) 0.044(3) -0.001(2) 0.000(2) 0.002(2)
C2 0.054(4) 0.054(3) 0.042(3) 0.000(2) 0.002(2) 0.001(3)
C3 0.069(4) 0.059(4) 0.039(3) 0.001(3) 0.001(3) -0.004(3)
C3A 0.044(3) 0.054(3) 0.050(3) -0.001(3) -0.003(2) 0.002(3)
C4A 0.055(4) 0.060(4) 0.053(3) -0.001(3) 0.001(3) 0.010(3)
C4 0.093(6) 0.088(5) 0.046(4) -0.015(3) -0.009(3) 0.023(4)
C5A 0.054(4) 0.066(4) 0.063(4) 0.012(3) -0.005(3) 0.010(3)
C5 0.079(5) 0.103(6) 0.049(4) -0.004(4) -0.012(3) 0.016(5)
C6A 0.052(4) 0.068(4) 0.055(4) 0.007(3) -0.007(3) 0.000(3)
C6 0.074(5) 0.073(4) 0.043(3) 0.002(3) -0.003(3) -0.011(4)
C7 0.107(6) 0.068(4) 0.041(3) -0.010(3) -0.006(3) -0.002(4)
C7A 0.062(4) 0.086(5) 0.058(4) -0.015(4) -0.018(3) 0.016(4)
C8 0.090(5) 0.067(4) 0.044(3) -0.004(3) -0.001(3) 0.016(4)
C8A 0.066(4) 0.073(5) 0.061(4) -0.010(3) -0.018(3) 0.018(3)
C9A 0.054(4) 0.065(4) 0.054(4) 0.003(3) -0.002(3) -0.003(3)
C9 0.091(6) 0.067(5) 0.040(3) 0.001(3) 0.001(3) -0.021(4)
C10A 0.067(5) 0.078(5) 0.068(4) 0.014(3) -0.014(3) -0.012(3)
C10 0.107(6) 0.077(5) 0.048(4) -0.006(3) 0.010(3) -0.029(4)
C11 0.097(7) 0.104(7) 0.100(6) 0.008(5) 0.004(5) 0.006(5)
C11A 0.090(7) 0.089(6) 0.150(8) 0.006(6) -0.040(6) 0.009(5)
C12A 0.126(10) 0.131(10) 0.120(9) 0.039(6) -0.055(7) -0.016(7)
C12 0.120(8) 0.123(7) 0.065(5) 0.032(5) -0.027(5) -0.029(6)
C13A 0.142(11) 0.156(10) 0.059(5) 0.018(5) -0.040(6) -0.052(7)
C13 0.170(11) 0.102(6) 0.049(4) -0.003(4) -0.019(5) -0.044(6)
C14A 0.144(10) 0.118(8) 0.103(7) -0.019(6) 0.018(6) -0.023(7)
C14 0.168(11) 0.078(6) 0.089(6) -0.008(4) -0.003(6) -0.005(6)
C15 0.092(6) 0.081(5) 0.054(4) 0.018(3) -0.012(4) -0.025(4)
C16A 0.076(5) 0.074(5) 0.051(3) -0.019(3) -0.010(3) 0.000(4)
C16 0.103(7) 0.075(5) 0.077(5) 0.012(4) -0.010(4) 0.040(5)
C20 0.057(4) 0.037(3) 0.060(4) -0.002(3) -0.007(3) -0.005(2)
C20A 0.064(4) 0.057(4) 0.047(3) -0.003(3) 0.003(3) 0.010(3)
C21 0.064(4) 0.053(4) 0.051(3) -0.013(3) 0.003(3) 0.012(3)
C21A 0.053(4) 0.077(5) 0.052(3) 0.006(3) -0.003(3) 0.012(3)
C22A 0.064(4) 0.066(4) 0.049(3) 0.004(3) 0.000(3) 0.005(3)
C22 0.059(4) 0.044(3) 0.056(3) -0.003(3) 0.000(3) -0.004(3)
C15A 0.081(6) 0.076(5) 0.076(5) 0.010(4) -0.002(4) -0.009(4)

_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
S21 C10 1.720(8) . ?
S21 C9 1.818(9) . ?
N41 C9 1.192(12) . ?
N41 C15 1.425(12) . ?
S22 C15 1.723(14) . ?
S22 C9 1.958(13) . ?
N42 C9 1.17(3) . ?
N42 C10 1.57(2) . ?
S2A1 C10A 1.617(19) . ?
S2A1 C9A 1.814(12) . ?
N4A1 C9A 1.06(3) . ?
N4A1 C15A 1.71(3) . ?
N4A2 C9A 1.266(16) . ?
N4A2 C10A 1.456(19) . ?
S2A2 C15A 1.670(9) . ?
S2A2 C9A 1.793(8) . ?
Re1 C21A 1.917(8) . ?
Re1 C20A 1.920(7) . ?
Re1 C22A 1.944(7) . ?
Re1 N3A 2.208(4) . ?
Re1 S1A 2.4572(13) . ?
Re1 S1 2.5536(15) . ?
Re2 C21 1.904(7) . ?
Re2 C20 1.917(6) . ?
Re2 C22 1.934(7) . ?
Re2 N3 2.204(5) . ?
Re2 S1 2.4608(14) . ?
Re2 S1A 2.5425(14) . ?
S1 C1 1.768(5) . ?
S1A C1A 1.779(5) . ?
N1A C1A 1.351(7) . ?
N1A C16A 1.450(7) . ?
N1 C1 1.341(8) . ?
N1 C16 1.442(8) . ?
N2 C1 1.298(7) . ?
N2 N3 1.388(7) . ?
N2A C1A 1.286(7) . ?
N2A N3A 1.389(7) . ?
N3 C2 1.293(7) . ?
N3A C2A 1.289(7) . ?
O20 C20 1.152(8) . ?
O20A C20A 1.137(8) . ?
O21 C21 1.149(8) . ?
O21A C21A 1.146(9) . ?
O22 C22 1.137(8) . ?
O22A C22A 1.116(8) . ?
C2A C3A 1.465(8) . ?
C2 C3 1.458(9) . ?
C3 C8 1.399(9) . ?
C3 C4 1.400(10) . ?
C3A C8A 1.391(9) . ?
C3A C4A 1.409(9) . ?
C4A C5A 1.365(9) . ?
C4 C5 1.364(9) . ?
C5A C6A 1.389(10) . ?
C5 C6 1.377(11) . ?
C6A C7A 1.388(10) . ?
C6A C9A 1.468(9) . ?
C6 C7 1.372(11) . ?
C6 C9 1.486(10) . ?
C7 C8 1.403(10) . ?
C7A C8A 1.392(9) . ?
C10A C15A 1.351(12) . ?
C10A C11A 1.379(12) . ?
C10 C11 1.389(13) . ?
C10 C15 1.371(13) . ?
C11 C12 1.362(14) . ?
C11A C12A 1.300(15) . ?
C12A C13A 1.302(18) . ?
C12 C13 1.338(16) . ?
C13A C14A 1.390(18) . ?
C13 C14 1.353(15) . ?
C14A C15A 1.461(15) . ?
C14 C15 1.384(12) . ?

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
C10 S21 C9 85.6(4) . . ?
C9 N41 C15 117.0(10) . . ?
C15 S22 C9 74.4(6) . . ?
C9 N42 C10 122(2) . . ?
C10A S2A1 C9A 82.2(7) . . ?
C9A N4A1 C15A 118(2) . . ?
C9A N4A2 C10A 112.1(13) . . ?
C15A S2A2 C9A 87.6(4) . . ?
C21A Re1 C20A 88.3(3) . . ?
C21A Re1 C22A 88.7(3) . . ?
C20A Re1 C22A 91.1(3) . . ?
C21A Re1 N3A 93.5(2) . . ?
C20A Re1 N3A 172.5(2) . . ?
C22A Re1 N3A 96.2(2) . . ?
C21A Re1 S1A 94.1(2) . . ?
C20A Re1 S1A 94.2(2) . . ?
C22A Re1 S1A 174.01(19) . . ?
N3A Re1 S1A 78.36(13) . . ?
C21A Re1 S1 173.66(19) . . ?
C20A Re1 S1 86.4(2) . . ?
C22A Re1 S1 94.9(2) . . ?
N3A Re1 S1 91.25(13) . . ?
S1A Re1 S1 82.77(4) . . ?
C21 Re2 C20 87.5(3) . . ?
C21 Re2 C22 92.4(3) . . ?
C20 Re2 C22 92.0(3) . . ?
C21 Re2 N3 91.9(2) . . ?
C20 Re2 N3 172.7(2) . . ?
C22 Re2 N3 95.3(2) . . ?
C21 Re2 S1 95.47(18) . . ?
C20 Re2 S1 94.6(2) . . ?
C22 Re2 S1 169.89(19) . . ?
N3 Re2 S1 78.19(13) . . ?
C21 Re2 S1A 175.28(18) . . ?
C20 Re2 S1A 88.16(18) . . ?
C22 Re2 S1A 89.66(19) . . ?
N3 Re2 S1A 92.11(13) . . ?
S1 Re2 S1A 82.93(5) . . ?
C1 S1 Re2 96.6(2) . . ?
C1 S1 Re1 105.4(2) . . ?
Re2 S1 Re1 96.90(5) . . ?
C1A S1A Re1 96.36(19) . . ?
C1A S1A Re2 104.41(19) . . ?
Re1 S1A Re2 97.29(5) . . ?
C1A N1A C16A 121.9(5) . . ?
C1 N1 C16 123.7(6) . . ?
C1 N2 N3 116.0(5) . . ?
C1A N2A N3A 116.1(4) . . ?
C2 N3 N2 114.3(5) . . ?
C2 N3 Re2 124.8(4) . . ?
N2 N3 Re2 120.8(3) . . ?
C2A N3A N2A 115.0(4) . . ?
C2A N3A Re1 124.4(4) . . ?
N2A N3A Re1 120.7(3) . . ?
N2 C1 N1 118.2(5) . . ?
N2 C1 S1 125.9(5) . . ?
N1 C1 S1 115.9(4) . . ?
N2A C1A N1A 118.8(5) . . ?
N2A C1A S1A 126.2(4) . . ?
N1A C1A S1A 115.0(4) . . ?
N3A C2A C3A 131.1(6) . . ?
N3 C2 C3 131.7(6) . . ?
C8 C3 C4 117.2(6) . . ?
C8 C3 C2 115.8(6) . . ?
C4 C3 C2 127.0(6) . . ?
C8A C3A C4A 117.4(6) . . ?
C8A C3A C2A 126.7(6) . . ?
C4A C3A C2A 115.9(5) . . ?
C5A C4A C3A 121.9(6) . . ?
C5 C4 C3 121.3(7) . . ?
C4A C5A C6A 120.8(6) . . ?
C4 C5 C6 121.4(8) . . ?
C5A C6A C7A 118.0(6) . . ?
C5A C6A C9A 120.8(6) . . ?
C7A C6A C9A 121.1(7) . . ?
C7 C6 C5 119.1(6) . . ?
C7 C6 C9 120.6(7) . . ?
C5 C6 C9 120.3(7) . . ?
C6 C7 C8 120.2(7) . . ?
C8A C7A C6A 121.6(7) . . ?
C3 C8 C7 120.7(7) . . ?
C3A C8A C7A 120.3(7) . . ?
N4A1 C9A C6A 124.9(15) . . ?
N4A2 C9A C6A 126.0(10) . . ?
N4A2 C9A S2A2 114.2(10) . . ?
C6A C9A S2A2 119.7(6) . . ?
N4A1 C9A S2A1 117.4(15) . . ?
C6A C9A S2A1 117.7(8) . . ?
N41 C9 C6 127.1(9) . . ?
N42 C9 C6 130.9(13) . . ?
N41 C9 S21 114.2(7) . . ?
C6 C9 S21 118.7(6) . . ?
N42 C9 S22 115.0(12) . . ?
C6 C9 S22 113.8(7) . . ?
C15A C10A C11A 121.6(9) . . ?
C15A C10A N4A2 110.1(9) . . ?
C11A C10A N4A2 128.3(10) . . ?
C15A C10A S2A1 131.1(8) . . ?
C11A C10A S2A1 107.1(9) . . ?
C11 C10 C15 121.0(8) . . ?
C11 C10 N42 148.9(15) . . ?
C15 C10 N42 89.8(13) . . ?
C11 C10 S21 124.0(8) . . ?
C15 C10 S21 115.0(7) . . ?
C12 C11 C10 116.7(10) . . ?
C12A C11A C10A 119.9(12) . . ?
C13A C12A C11A 122.5(12) . . ?
C13 C12 C11 122.3(9) . . ?
C12A C13A C14A 122.6(10) . . ?
C12 C13 C14 122.1(9) . . ?
C13A C14A C15A 115.7(11) . . ?
C15 C14 C13 117.6(10) . . ?
C14 C15 C10 120.3(8) . . ?
C14 C15 N41 131.5(10) . . ?
C10 C15 N41 108.2(8) . . ?
C14 C15 S22 102.5(8) . . ?
C10 C15 S22 137.2(7) . . ?
O20 C20 Re2 176.4(5) . . ?
O20A C20A Re1 178.1(6) . . ?
O21 C21 Re2 176.8(6) . . ?
O21A C21A Re1 177.4(6) . . ?
O22A C22A Re1 179.3(8) . . ?
O22 C22 Re2 175.8(6) . . ?
C10A C15A C14A 117.6(9) . . ?
C10A C15A S2A2 115.9(7) . . ?
C14A C15A S2A2 126.5(9) . . ?
C10A C15A N4A1 90.5(12) . . ?
C14A C15A N4A1 151.5(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11A H11A S22 0.93 2.54 3.462(16) 170.3 2_745
N1 H1 O22A 0.86 2.47 3.159(7) 137.2 3_765
N1A H1A O20A 0.86 2.29 3.107(7) 157.6 3_675

_refine_diff_density_max         1.957
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL ev132357_1_0m in P2(1)/n 
CELL 1.54178  10.36580  10.12210  38.93410  90.0000  94.5181  90.0000 
ZERR    4.00   0.00150   0.00150   0.00520   0.0000   0.0057   0.0000 
LATT 1 
SYMM 0.5-X, 0.5+Y, 0.5-Z 
SFAC C  H  N  O  S  Re 
UNIT 152 104 32 24 16 8 
L.S. 10 
ACTA 134 
BOND 
FMAP 2 
PLAN 40 
SIZE 0.035 0.053 0.091 
DELU C10A C11A C12A C13A C14A C15A 
DELU C10 C11 C12 C13 C14 C15 
ISOR N42 
ISOR N4A1 
DELU S2A1 S2A2 S21 S22 
HTAB C11A S22_$3 
EQIV $3 -x+5/2, y-1/2, -z+1/2 
HTAB N1 O22A_$2 
EQIV $2 -x+2, -y+1, -z 
HTAB N1A O20A_$1 
EQIV $1 -x+1, -y+2, -z 
FREE N41  S22 
FREE S21  N42 
FREE C15  N42 
FREE C9A  C15A 
TEMP 23.000 
OMIT -2 0 2 
OMIT 3 3 0 
OMIT -3 3 2 
OMIT -3 0 3 
OMIT 5 9 0 
  
WGHT    0.059700   11.261901 
FVAR       0.04091 
PART 1 
S21   5    1.007946    0.598091    0.265373    10.70000    0.08407    0.06793 = 
         0.04650   -0.00421   -0.01105    0.00868 
N41   3    0.899301    0.817114    0.277793    10.70000    0.08818    0.05930 = 
         0.05316   -0.00424   -0.00466    0.00943 
PART 2 
S22   5    0.859679    0.881653    0.286346    10.30000    0.13159    0.09701 = 
         0.06307   -0.01080   -0.01153   -0.01023 
N42   3    0.985373    0.668884    0.265625    10.30000    0.17909    0.04268 = 
         0.04615   -0.00566   -0.04384    0.00490 
PART 3 
S2A1  5    1.368394    0.617990    0.209961    10.30000    0.08475    0.10382 = 
         0.07096    0.00848   -0.02474    0.02546 
N4A1  3    1.251560    0.823084    0.224232    10.30000    0.08632    0.14249 = 
         0.06449   -0.01139   -0.01571    0.06876 
PART 4 
N4A2  3    1.345604    0.672806    0.211255    10.70000    0.06891    0.08490 = 
         0.05191    0.00769   -0.02022    0.00291 
S2A2  5    1.227485    0.868787    0.237541    10.70000    0.07256    0.08954 = 
         0.05774   -0.00639   -0.01452    0.01400 
PART 0 
RE1   6    0.759878    0.808410    0.008580    11.00000    0.04232    0.05227 = 
         0.03384   -0.00049   -0.00030    0.00417 
RE2   6    0.457510    0.732388    0.051859    11.00000    0.04125    0.04398 = 
         0.04042   -0.00357   -0.00126   -0.00036 
S1    5    0.631407    0.608425    0.026766    11.00000    0.04883    0.04678 = 
         0.03654   -0.00618   -0.00141    0.00323 
S1A   5    0.591331    0.930816    0.036178    11.00000    0.03934    0.04451 = 
         0.03601   -0.00214   -0.00455    0.00132 
N1A   3    0.632447    1.054670    0.095985    11.00000    0.05567    0.06104 = 
         0.04641   -0.01499   -0.00608    0.00827 
AFIX  43 
H1A   2    0.556171    1.084503    0.090154    11.00000   -1.20000 
AFIX   0 
N1    3    0.806811    0.467845    0.063755    11.00000    0.07603    0.05893 = 
         0.04769   -0.00466    0.00001    0.02379 
AFIX  43 
H1    2    0.829496    0.448778    0.043564    11.00000   -1.20000 
AFIX   0 
N2    3    0.684872    0.593997    0.096695    11.00000    0.05511    0.04998 = 
         0.04145    0.00192    0.00188    0.00554 
N2A   3    0.800374    0.923168    0.083913    11.00000    0.04445    0.05333 = 
         0.04159   -0.00639   -0.00479    0.00390 
N3    3    0.588996    0.689281    0.097756    11.00000    0.04879    0.04772 = 
         0.04089    0.00167    0.00116    0.00170 
N3A   3    0.849944    0.832933    0.061501    11.00000    0.04737    0.05380 = 
         0.03589   -0.00033   -0.00309   -0.00130 
O20   4    0.296545    0.761023   -0.017305    11.00000    0.07611    0.06863 = 
         0.06355   -0.00413   -0.03148   -0.00079 
O20A  4    0.599980    0.789822   -0.060659    11.00000    0.08159    0.09063 = 
         0.04197   -0.01288   -0.02126    0.02373 
O21   4    0.286677    0.493298    0.063304    11.00000    0.08808    0.05403 = 
         0.09063   -0.00892    0.02639   -0.01865 
O21A  4    0.883908    1.057095   -0.019190    11.00000    0.05569    0.07798 = 
         0.09945    0.02904    0.00360   -0.00658 
O22   4    0.285213    0.922232    0.089319    11.00000    0.06666    0.06564 = 
         0.08588   -0.01155    0.02045    0.00904 
O22A  4    0.978385    0.644625   -0.018482    11.00000    0.07918    0.10590 = 
         0.09376   -0.01340    0.02567    0.03588 
C1    1    0.710698    0.555110    0.066215    11.00000    0.05571    0.04212 = 
         0.04111   -0.00025   -0.00217    0.00112 
C1A   1    0.687198    0.969244    0.074796    11.00000    0.04357    0.04490 = 
         0.03891    0.00008   -0.00346    0.00071 
C2A   1    0.950806    0.769301    0.073927    11.00000    0.04228    0.05502 = 
         0.04406   -0.00136   -0.00017    0.00245 
AFIX  43 
H2A1  2    0.984735    0.710755    0.058583    11.00000   -1.20000 
AFIX   0 
C2    1    0.582501    0.743959    0.127588    11.00000    0.05366    0.05350 = 
         0.04177   -0.00048    0.00158    0.00073 
AFIX  43 
H2B   2    0.513500    0.802084    0.128751    11.00000   -1.20000 
AFIX   0 
C3    1    0.663691    0.731038    0.159725    11.00000    0.06909    0.05861 = 
         0.03872    0.00050    0.00071   -0.00439 
C3A   1    1.021166    0.773321    0.108044    11.00000    0.04395    0.05402 = 
         0.04970   -0.00090   -0.00319    0.00157 
C4A   1    1.112318    0.671775    0.115170    11.00000    0.05463    0.05980 = 
         0.05330   -0.00121    0.00130    0.00991 
AFIX  43 
H4A   2    1.123330    0.608006    0.098455    11.00000   -1.20000 
AFIX   0 
C4    1    0.766325    0.642727    0.166663    11.00000    0.09267    0.08763 = 
         0.04575   -0.01523   -0.00940    0.02281 
AFIX  43 
H4    2    0.786631    0.582897    0.149781    11.00000   -1.20000 
AFIX   0 
C5A   1    1.184901    0.664356    0.145908    11.00000    0.05392    0.06556 = 
         0.06255    0.01185   -0.00537    0.00994 
AFIX  43 
H5A   2    1.242977    0.594993    0.149916    11.00000   -1.20000 
AFIX   0 
C5    1    0.837156    0.642729    0.197718    11.00000    0.07893    0.10276 = 
         0.04921   -0.00432   -0.01194    0.01610 
AFIX  43 
H5    2    0.902516    0.580507    0.201909    11.00000   -1.20000 
AFIX   0 
C6A   1    1.173159    0.759043    0.171279    11.00000    0.05196    0.06752 = 
         0.05465    0.00694   -0.00674    0.00024 
C6    1    0.813950    0.732888    0.222993    11.00000    0.07408    0.07254 = 
         0.04325    0.00152   -0.00320   -0.01139 
C7    1    0.716141    0.823245    0.216887    11.00000    0.10749    0.06760 = 
         0.04096   -0.00957   -0.00608   -0.00237 
AFIX  43 
H7    2    0.701570    0.886689    0.233420    11.00000   -1.20000 
AFIX   0 
C7A   1    1.084132    0.860124    0.164629    11.00000    0.06238    0.08632 = 
         0.05811   -0.01494   -0.01835    0.01612 
AFIX  43 
H7A   2    1.074839    0.924290    0.181351    11.00000   -1.20000 
AFIX   0 
C8    1    0.638067    0.820222    0.185789    11.00000    0.09040    0.06681 = 
         0.04362   -0.00403   -0.00129    0.01635 
AFIX  43 
H8    2    0.568535    0.878109    0.182459    11.00000   -1.20000 
AFIX   0 
C8A   1    1.008441    0.867712    0.133524    11.00000    0.06556    0.07318 = 
         0.06130   -0.01024   -0.01828    0.01812 
AFIX  43 
H8A   2    0.949147    0.936151    0.129767    11.00000   -1.20000 
AFIX   0 
C9A   1    1.254180    0.753328    0.203901    11.00000    0.05440    0.06528 = 
         0.05388    0.00268   -0.00243   -0.00341 
C9    1    0.896164    0.734185    0.256023    11.00000    0.09053    0.06707 = 
         0.04033    0.00107    0.00102   -0.02120 
C10A  1    1.407357    0.694828    0.245676    11.00000    0.06708    0.07812 = 
         0.06791    0.01398   -0.01440   -0.01176 
C10   1    1.050324    0.679685    0.303344    11.00000    0.10739    0.07654 = 
         0.04849   -0.00566    0.01006   -0.02883 
C11   1    1.140797    0.633032    0.328669    11.00000    0.09668    0.10401 = 
         0.10042    0.00765    0.00365    0.00596 
AFIX  43 
H11   2    1.183669    0.553254    0.326265    11.00000   -1.20000 
AFIX   0 
C11A  1    1.510252    0.627724    0.262147    11.00000    0.09028    0.08891 = 
         0.15012    0.00563   -0.03954    0.00942 
AFIX  43 
H11A  2    1.545636    0.555269    0.251595    11.00000   -1.20000 
AFIX   0 
C12A  1    1.557738    0.665856    0.292439    11.00000    0.12581    0.13084 = 
         0.12037    0.03944   -0.05471   -0.01623 
AFIX  43 
H12A  2    1.630166    0.622618    0.302599    11.00000   -1.20000 
AFIX   0 
C12   1    1.163590    0.709996    0.357208    11.00000    0.12047    0.12326 = 
         0.06517    0.03161   -0.02694   -0.02897 
AFIX  43 
H12   2    1.223177    0.681314    0.374732    11.00000   -1.20000 
AFIX   0 
C13A  1    1.507661    0.762328    0.309080    11.00000    0.14198    0.15588 = 
         0.05908    0.01841   -0.04002   -0.05187 
AFIX  43 
H13A  2    1.541828    0.781180    0.331345    11.00000   -1.20000 
AFIX   0 
C13   1    1.103296    0.825355    0.360916    11.00000    0.17026    0.10234 = 
         0.04923   -0.00294   -0.01867   -0.04421 
AFIX  43 
H13   2    1.123975    0.875286    0.380635    11.00000   -1.20000 
AFIX   0 
C14A  1    1.405151    0.838256    0.294884    11.00000    0.14353    0.11830 = 
         0.10269   -0.01880    0.01791   -0.02349 
AFIX  43 
H14A  2    1.373076    0.910161    0.306403    11.00000   -1.20000 
AFIX   0 
C14   1    1.013154    0.871701    0.336878    11.00000    0.16795    0.07794 = 
         0.08855   -0.00784   -0.00288   -0.00517 
AFIX  43 
H14   2    0.971554    0.951822    0.339850    11.00000   -1.20000 
AFIX   0 
C15   1    0.985081    0.795581    0.307704    11.00000    0.09244    0.08109 = 
         0.05413    0.01800   -0.01237   -0.02498 
C16A  1    0.698528    1.097568    0.128288    11.00000    0.07618    0.07445 = 
         0.05055   -0.01915   -0.00967   -0.00018 
AFIX 137 
H16A  2    0.729896    1.021825    0.141230    11.00000   -1.50000 
H16B  2    0.639389    1.145885    0.141324    11.00000   -1.50000 
H16C  2    0.770035    1.153387    0.123690    11.00000   -1.50000 
AFIX   0 
C16   1    0.874346    0.404107    0.093035    11.00000    0.10318    0.07455 = 
         0.07727    0.01179   -0.00951    0.04013 
AFIX 137 
H16D  2    0.923772    0.468562    0.106525    11.00000   -1.50000 
H16E  2    0.931414    0.337872    0.085175    11.00000   -1.50000 
H16F  2    0.812806    0.363463    0.106895    11.00000   -1.50000 
AFIX   0 
C20   1    0.356520    0.754694    0.008838    11.00000    0.05690    0.03737 = 
         0.06041   -0.00199   -0.00660   -0.00479 
C20A  1    0.661002    0.795364   -0.035110    11.00000    0.06379    0.05676 = 
         0.04706   -0.00318    0.00318    0.00956 
C21   1    0.353786    0.581712    0.059650    11.00000    0.06393    0.05323 = 
         0.05073   -0.01319    0.00312    0.01154 
C21A  1    0.839337    0.964397   -0.008074    11.00000    0.05336    0.07658 = 
         0.05219    0.00596   -0.00265    0.01223 
C22A  1    0.899291    0.704805   -0.008487    11.00000    0.06415    0.06619 = 
         0.04888    0.00369   -0.00032    0.00520 
C22   1    0.345326    0.848390    0.075421    11.00000    0.05897    0.04414 = 
         0.05608   -0.00270   -0.00044   -0.00424 
C15A  1    1.351033    0.797855    0.260709    11.00000    0.08089    0.07565 = 
         0.07643    0.01046   -0.00224   -0.00930 
HKLF 4 
  
REM  ev132357_1_0m in P2(1)/n 
REM R1 =  0.0336 for    6380 Fo > 4sig(Fo)  and  0.0374 for all    7023 data 
REM    561 parameters refined using     36 restraints 
  
END 
  
WGHT      0.0538      8.5184 
  
REM Highest difference peak  1.957,  deepest hole -0.644,  1-sigma level  0.118 
Q1    1   0.4500  0.7328  0.0780  11.00000  0.05    1.96 
Q2    1   0.4437  0.7345  0.0254  11.00000  0.05    1.93 
Q3    1   0.7605  0.8075  0.0347  11.00000  0.05    1.89 
Q4    1   0.7570  0.8062 -0.0173  11.00000  0.05    1.77 
Q5    1   0.7115  0.7330  0.0102  11.00000  0.05    1.33 
Q6    1   0.7630  0.8041  0.0634  11.00000  0.05    0.94 
Q7    1   0.4498  0.7367 -0.0048  11.00000  0.05    0.88 
Q8    1   1.1480  0.6636  0.0926  11.00000  0.05    0.81 
Q9    1   0.4516  0.7312  0.1051  11.00000  0.05    0.81 
Q10   1   0.9349  1.1217  0.0342  11.00000  0.05    0.75 
Q11   1   0.4085  0.8051  0.0509  11.00000  0.05    0.72 
Q12   1   0.7572  0.8114 -0.0466  11.00000  0.05    0.70 
Q13   1   0.6701  1.2740  0.1138  11.00000  0.05    0.65 
Q14   1   0.8183  0.7246  0.0070  11.00000  0.05    0.62 
Q15   1   0.9774  0.3507  0.0712  11.00000  0.05    0.58 
Q16   1   1.3241  0.8817  0.2863  11.00000  0.05    0.57 
Q17   1   1.4335  0.8556  0.3152  11.00000  0.05    0.55 
Q18   1   0.5649  0.7234  0.0755  11.00000  0.05    0.53 
Q19   1   0.5558  0.7330  0.0320  11.00000  0.05    0.52 
Q20   1   0.6345  0.8035 -0.0124  11.00000  0.05    0.52 
Q21   1   0.5086  0.8444  0.0391  11.00000  0.05    0.50 
Q22   1   0.7138  0.8872  0.0077  11.00000  0.05    0.44 
Q23   1   1.4999  0.6857  0.2776  11.00000  0.05    0.41 
Q24   1   0.8825  0.8065 -0.0095  11.00000  0.05    0.40 
Q25   1   0.6308  0.5992  0.0493  11.00000  0.05    0.39 
Q26   1   0.9371  1.1248  0.0058  11.00000  0.05    0.38 
Q27   1   1.1307  0.6654  0.0656  11.00000  0.05    0.35 
Q28   1   0.8194  0.9180  0.0076  11.00000  0.05    0.34 
Q29   1   0.6026  0.7251  0.1459  11.00000  0.05    0.34 
Q30   1   0.7776  1.2032  0.1051  11.00000  0.05    0.34 
Q31   1   0.9762  0.7759  0.0924  11.00000  0.05    0.34 
Q32   1   1.2887  0.8405  0.2566  11.00000  0.05    0.34 
Q33   1   0.3469  0.5477  0.0778  11.00000  0.05    0.33 
Q34   1   0.3209  0.7533  0.0343  11.00000  0.05    0.33 
Q35   1   1.0608  0.8397  0.1129  11.00000  0.05    0.32 
Q36   1   1.5006  0.7236  0.3076  11.00000  0.05    0.32 
Q37   1   1.3965  0.7961  0.2958  11.00000  0.05    0.32 
Q38   1   0.6431  0.5999  0.0742  11.00000  0.05    0.31 
Q39   1   0.8969  0.7270  0.1953  11.00000  0.05    0.31 
Q40   1   0.5379  0.6374  0.0482  11.00000  0.05    0.31 
;
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