# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Ren486d
_database_code_depnum_ccdc_archive 'CCDC 1552300'
_audit_update_record             
;
2017-05-25 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H10 Cl N4 O3 Re S2'
_chemical_formula_sum            'C19 H10 Cl N4 O3 Re S2'
_chemical_formula_weight         628.08

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/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                   11.2580(4)
_cell_length_b                   11.3920(4)
_cell_length_c                   15.8305(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.048(3)
_cell_angle_gamma                90
_cell_volume                     1992.65(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6135
_cell_measurement_theta_min      3.9040
_cell_measurement_theta_max      29.2400

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    6.472
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40340
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11078
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.409
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             3522
_reflns_number_gt                3057
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0302P)²+1.2412P] 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         3522
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_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 0.20884(2) 0.69090(2) 0.18843(2) 0.02712(10) Uani 1 1 d . . . . .
Cl1 Cl 0.39151(13) 0.69911(12) 0.12231(9) 0.0369(3) Uani 1 1 d . . . . .
N1 N 0.2382(4) 0.5034(4) 0.1890(3) 0.0295(10) Uani 1 1 d . . . . .
N2 N 0.3463(4) 0.6530(4) 0.3075(2) 0.0235(9) Uani 1 1 d . . . . .
N3 N 0.2267(4) 0.8584(4) 0.3855(3) 0.0398(12) Uani 1 1 d . . . . .
N4 N 0.7206(4) 0.6603(4) 0.5369(3) 0.0352(11) Uani 1 1 d . . . . .
S1 S 0.35366(14) 0.31666(12) 0.23824(10) 0.0387(4) Uani 1 1 d . . . . .
S2 S 0.42529(15) 0.96920(14) 0.38609(12) 0.0510(4) Uani 1 1 d . . . . .
O1 O 0.1993(4) 0.9609(4) 0.1903(3) 0.0509(12) Uani 1 1 d . . . . .
O2 O 0.0293(4) 0.6892(4) 0.0176(3) 0.0575(14) Uani 1 1 d . . . . .
O3 O -0.0123(4) 0.6863(4) 0.2726(3) 0.0602(14) Uani 1 1 d . . . . .
C1 C 0.2024(5) 0.8589(7) 0.1906(3) 0.0379(14) Uani 1 1 d . . . . .
C2 C 0.0980(5) 0.6932(5) 0.0810(4) 0.0396(15) Uani 1 1 d . . . . .
C3 C 0.0721(6) 0.6863(5) 0.2434(4) 0.0380(14) Uani 1 1 d . . . . .
C4 C 0.1835(5) 0.4157(5) 0.1368(4) 0.0392(14) Uani 1 1 d . . . . .
H4 H 0.1174 0.4290 0.0927 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2321(6) 0.3095(5) 0.1538(4) 0.0455(16) Uani 1 1 d . . . . .
H5 H 0.2044 0.2413 0.1242 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3303(4) 0.4650(4) 0.2454(3) 0.0267(11) Uani 1 1 d . . . . .
C7 C 0.3970(4) 0.5446(4) 0.3091(3) 0.0240(11) Uani 1 1 d . . . . .
C8 C 0.5012(4) 0.5124(4) 0.3664(3) 0.0269(11) Uani 1 1 d . . . . .
H8 H 0.5331 0.4374 0.3645 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5578(4) 0.5942(4) 0.4271(3) 0.0255(11) Uani 1 1 d . . . . .
C10 C 0.5017(5) 0.7020(4) 0.4279(3) 0.0291(12) Uani 1 1 d . . . . .
H10 H 0.5347 0.7574 0.4688 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3979(4) 0.7294(4) 0.3695(3) 0.0232(11) Uani 1 1 d . . . . .
C12 C 0.3388(5) 0.8439(5) 0.3771(3) 0.0301(12) Uani 1 1 d . . . . .
C13 C 0.2070(6) 0.9748(6) 0.3980(4) 0.0538(18) Uani 1 1 d . . . . .
H13 H 0.1316 1.0030 0.4042 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3025(6) 1.0464(6) 0.4008(4) 0.0549(19) Uani 1 1 d . . . . .
H14 H 0.3013 1.1271 0.4096 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6720(4) 0.5685(4) 0.4892(3) 0.0254(11) Uani 1 1 d . . . . .
C16 C 0.7250(5) 0.4583(5) 0.4979(3) 0.0334(13) Uani 1 1 d . . . . .
H16 H 0.6899 0.3959 0.4642 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8310(5) 0.4422(5) 0.5575(4) 0.0413(15) Uani 1 1 d . . . . .
H17 H 0.8676 0.3687 0.5651 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8811(5) 0.5366(5) 0.6052(4) 0.0438(15) Uani 1 1 d . . . . .
H18 H 0.9533 0.5290 0.6448 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8218(5) 0.6430(5) 0.5930(4) 0.0414(15) Uani 1 1 d . . . . .
H19 H 0.8552 0.7063 0.6264 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 1.907(6) . ?
Re1 C3 1.908(7) . ?
Re1 C1 1.916(8) . ?
Re1 N1 2.161(5) . ?
Re1 N2 2.239(4) . ?
Re1 Cl1 2.4817(15) . ?
N1 C6 1.307(6) . ?
N1 C4 1.365(7) . ?
N2 C11 1.356(6) . ?
N2 C7 1.359(6) . ?
N3 C12 1.304(7) . ?
N3 C13 1.365(8) . ?
N4 C19 1.319(7) . ?
N4 C15 1.343(6) . ?
S1 C6 1.717(5) . ?
S1 C5 1.722(6) . ?
S2 C14 1.691(7) . ?
S2 C12 1.718(5) . ?
O1 C1 1.162(8) . ?
O2 C2 1.145(7) . ?
O3 C3 1.134(7) . ?
C4 C5 1.334(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.455(6) . ?
C7 C8 1.387(6) . ?
C8 C9 1.401(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(7) . ?
C9 C15 1.491(6) . ?
C10 C11 1.379(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.480(7) . ?
C13 C14 1.344(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.386(7) . ?
C16 C17 1.384(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C3 87.7(2) . . ?
C2 Re1 C1 89.0(2) . . ?
C3 Re1 C1 89.0(2) . . ?
C2 Re1 N1 95.2(2) . . ?
C3 Re1 N1 96.1(2) . . ?
C1 Re1 N1 173.49(19) . . ?
C2 Re1 N2 169.0(2) . . ?
C3 Re1 N2 95.66(19) . . ?
C1 Re1 N2 101.51(18) . . ?
N1 Re1 N2 74.08(15) . . ?
C2 Re1 Cl1 94.40(19) . . ?
C3 Re1 Cl1 177.81(17) . . ?
C1 Re1 Cl1 90.41(17) . . ?
N1 Re1 Cl1 84.30(12) . . ?
N2 Re1 Cl1 82.39(11) . . ?
C6 N1 C4 112.0(5) . . ?
C6 N1 Re1 115.7(3) . . ?
C4 N1 Re1 132.1(4) . . ?
C11 N2 C7 116.7(4) . . ?
C11 N2 Re1 128.1(3) . . ?
C7 N2 Re1 114.3(3) . . ?
C12 N3 C13 109.0(5) . . ?
C19 N4 C15 117.9(5) . . ?
C6 S1 C5 89.4(3) . . ?
C14 S2 C12 88.8(3) . . ?
O1 C1 Re1 178.5(5) . . ?
O2 C2 Re1 176.5(5) . . ?
O3 C3 Re1 176.7(5) . . ?
C5 C4 N1 114.9(5) . . ?
C5 C4 H4 122.5 . . ?
N1 C4 H4 122.5 . . ?
C4 C5 S1 110.4(4) . . ?
C4 C5 H5 124.8 . . ?
S1 C5 H5 124.8 . . ?
N1 C6 C7 120.2(5) . . ?
N1 C6 S1 113.3(4) . . ?
C7 C6 S1 126.4(4) . . ?
N2 C7 C8 123.6(4) . . ?
N2 C7 C6 113.2(4) . . ?
C8 C7 C6 123.3(5) . . ?
C7 C8 C9 119.2(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 116.7(4) . . ?
C10 C9 C15 120.4(4) . . ?
C8 C9 C15 122.9(5) . . ?
C11 C10 C9 121.7(5) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N2 C11 C10 122.0(5) . . ?
N2 C11 C12 119.2(4) . . ?
C10 C11 C12 118.7(4) . . ?
N3 C12 C11 125.3(5) . . ?
N3 C12 S2 115.5(4) . . ?
C11 C12 S2 118.9(4) . . ?
C14 C13 N3 116.3(6) . . ?
C14 C13 H13 121.9 . . ?
N3 C13 H13 121.9 . . ?
C13 C14 S2 110.5(5) . . ?
C13 C14 H14 124.8 . . ?
S2 C14 H14 124.8 . . ?
N4 C15 C16 121.9(4) . . ?
N4 C15 C9 115.2(4) . . ?
C16 C15 C9 123.0(4) . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 118.7(5) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 118.4(5) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N4 C19 C18 123.9(5) . . ?
N4 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?

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
C4 H4 O2 0.93 2.55 3.301(6) 138.5 3_565
C10 H10 N4 0.93 2.43 2.766(7) 101.3 .
C14 H14 N4 0.93 2.59 3.508(8) 167.6 3_676
C16 H16 Cl1 0.93 2.69 3.620(6) 173.2 2_645

_refine_diff_density_max         0.759
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.132

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_ren488d
_database_code_depnum_ccdc_archive 'CCDC 1552301'
_audit_update_record             
;
2017-05-25 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H9 Cl N3 O3 Re S3'
_chemical_formula_sum            'C18 H9 Cl N3 O3 Re S3'
_chemical_formula_weight         633.11

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6598(3)
_cell_length_b                   16.1704(6)
_cell_length_c                   20.9566(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3951.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5832
_cell_measurement_theta_min      3.6130
_cell_measurement_theta_max      29.2570

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    6.629
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12761
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.495
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             3486
_reflns_number_gt                2705
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0291P)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         3486
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.20290(2) 0.23001(2) 0.85074(2) 0.02960(9) Uani 1 1 d . . . . .
N1 N 0.0190(3) 0.2230(3) 0.86351(18) 0.0318(10) Uani 1 1 d . . . . .
N2 N 0.1588(3) 0.3277(2) 0.92144(18) 0.0264(9) Uani 1 1 d . . . . .
N3 N 0.3666(3) 0.4281(3) 0.86278(18) 0.0331(10) Uani 1 1 d . . . . .
O1 O 0.4658(3) 0.2367(3) 0.8424(2) 0.0665(14) Uani 1 1 d . . . . .
O2 O 0.2223(4) 0.0808(3) 0.7630(2) 0.0632(12) Uani 1 1 d . . . . .
O3 O 0.1986(3) 0.3412(3) 0.7328(2) 0.0593(12) Uani 1 1 d . . . . .
S1 S -0.16867(10) 0.25553(9) 0.91928(7) 0.0391(3) Uani 1 1 d . . . . .
S2 S 0.46267(11) 0.38685(12) 0.97124(8) 0.0611(5) Uani 1 1 d . . . . .
S3 S 0.15580(10) 0.52235(9) 1.12933(6) 0.0389(3) Uani 1 1 d . . . . .
Cl1 Cl 0.20880(9) 0.14278(9) 0.94831(6) 0.0381(3) Uani 1 1 d . . . . .
C1 C 0.3690(5) 0.2362(3) 0.8476(2) 0.0381(13) Uani 1 1 d . . . . .
C2 C 0.2152(4) 0.1374(4) 0.7965(2) 0.0391(13) Uani 1 1 d . . . . .
C3 C 0.1979(4) 0.3005(4) 0.7775(3) 0.0396(13) Uani 1 1 d . . . . .
C4 C -0.0634(4) 0.1764(4) 0.8339(2) 0.0405(14) Uani 1 1 d . . . . .
H4 H -0.0477 0.1410 0.8001 0.049 Uiso 1 1 calc R U . . .
C5 C -0.1687(4) 0.1865(4) 0.8582(2) 0.0431(14) Uani 1 1 d . . . . .
H5 H -0.2336 0.1591 0.8435 0.052 Uiso 1 1 calc R U . . .
C6 C -0.0239(4) 0.2677(3) 0.9097(2) 0.0293(11) Uani 1 1 d . . . . .
C7 C 0.0506(3) 0.3228(3) 0.9461(2) 0.0256(11) Uani 1 1 d . . . . .
C8 C 0.0149(4) 0.3649(3) 0.9994(2) 0.0266(11) Uani 1 1 d . . . . .
H8 H -0.0597 0.3582 1.0142 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0896(3) 0.4177(3) 1.0314(2) 0.0261(11) Uani 1 1 d . . . . .
C10 C 0.1979(3) 0.4257(3) 1.0046(2) 0.0275(11) Uani 1 1 d . . . . .
H10 H 0.2506 0.4612 1.0235 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2295(3) 0.3825(3) 0.9507(2) 0.0283(11) Uani 1 1 d . . . . .
C12 C 0.3459(4) 0.3972(3) 0.9236(2) 0.0298(11) Uani 1 1 d . . . . .
C13 C 0.5447(5) 0.4171(4) 0.9113(3) 0.0621(19) Uani 1 1 d . . . . .
H13 H 0.6243 0.4203 0.9133 0.075 Uiso 1 1 calc R U . . .
C14 C 0.4841(5) 0.4360(4) 0.8603(3) 0.0613(19) Uani 1 1 d . . . . .
H14 H 0.5200 0.4544 0.8233 0.074 Uiso 1 1 calc R U . . .
C15 C 0.0575(4) 0.4624(3) 1.0886(2) 0.0277(11) Uani 1 1 d . . . . .
C16 C -0.0482(4) 0.4678(3) 1.1171(2) 0.0324(12) Uani 1 1 d . . . . .
H16 H -0.1131 0.4405 1.1022 0.039 Uiso 1 1 calc R U . . .
C17 C -0.0475(4) 0.5192(3) 1.1714(2) 0.0375(13) Uani 1 1 d . . . . .
H17 H -0.1121 0.5293 1.1962 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0560(4) 0.5523(4) 1.1836(2) 0.0433(14) Uani 1 1 d . . . . .
H18 H 0.0711 0.5875 1.2177 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 1.885(6) . ?
Re1 C3 1.912(6) . ?
Re1 C1 1.940(6) . ?
Re1 N1 2.164(4) . ?
Re1 N2 2.226(4) . ?
Re1 Cl1 2.4851(13) . ?
N1 C6 1.308(6) . ?
N1 C4 1.369(6) . ?
N2 C11 1.359(6) . ?
N2 C7 1.366(5) . ?
N3 C14 1.377(7) . ?
N3 C12 1.389(6) . ?
O1 C1 1.135(6) . ?
O2 C2 1.156(6) . ?
O3 C3 1.145(6) . ?
S1 C5 1.698(6) . ?
S1 C6 1.711(5) . ?
S2 C13 1.654(6) . ?
S2 C12 1.697(5) . ?
S3 C18 1.697(5) . ?
S3 C15 1.726(5) . ?
C4 C5 1.339(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.459(6) . ?
C7 C8 1.373(6) . ?
C8 C9 1.392(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(6) . ?
C9 C15 1.449(6) . ?
C10 C11 1.377(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.490(6) . ?
C13 C14 1.317(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.373(6) . ?
C16 C17 1.409(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.345(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C3 89.6(2) . . ?
C2 Re1 C1 86.9(2) . . ?
C3 Re1 C1 88.4(2) . . ?
C2 Re1 N1 96.20(19) . . ?
C3 Re1 N1 95.77(18) . . ?
C1 Re1 N1 174.84(18) . . ?
C2 Re1 N2 169.22(18) . . ?
C3 Re1 N2 96.0(2) . . ?
C1 Re1 N2 102.50(18) . . ?
N1 Re1 N2 74.09(14) . . ?
C2 Re1 Cl1 92.46(16) . . ?
C3 Re1 Cl1 177.98(18) . . ?
C1 Re1 Cl1 91.71(16) . . ?
N1 Re1 Cl1 84.02(11) . . ?
N2 Re1 Cl1 82.03(10) . . ?
C6 N1 C4 111.8(4) . . ?
C6 N1 Re1 116.2(3) . . ?
C4 N1 Re1 131.9(3) . . ?
C11 N2 C7 115.3(4) . . ?
C11 N2 Re1 128.6(3) . . ?
C7 N2 Re1 115.1(3) . . ?
C14 N3 C12 104.0(4) . . ?
C5 S1 C6 89.3(2) . . ?
C13 S2 C12 89.3(3) . . ?
C18 S3 C15 92.1(2) . . ?
O1 C1 Re1 175.6(5) . . ?
O2 C2 Re1 179.6(6) . . ?
O3 C3 Re1 177.4(5) . . ?
C5 C4 N1 113.8(5) . . ?
C5 C4 H4 123.1 . . ?
N1 C4 H4 123.1 . . ?
C4 C5 S1 111.5(4) . . ?
C4 C5 H5 124.2 . . ?
S1 C5 H5 124.2 . . ?
N1 C6 C7 119.8(4) . . ?
N1 C6 S1 113.6(3) . . ?
C7 C6 S1 126.6(4) . . ?
N2 C7 C8 124.0(4) . . ?
N2 C7 C6 112.8(4) . . ?
C8 C7 C6 123.2(4) . . ?
C7 C8 C9 120.4(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 115.5(4) . . ?
C10 C9 C15 121.5(4) . . ?
C8 C9 C15 122.9(4) . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N2 C11 C10 122.6(4) . . ?
N2 C11 C12 119.0(4) . . ?
C10 C11 C12 118.5(4) . . ?
N3 C12 C11 124.5(4) . . ?
N3 C12 S2 115.8(3) . . ?
C11 C12 S2 119.3(3) . . ?
C14 C13 S2 112.0(4) . . ?
C14 C13 H13 124.0 . . ?
S2 C13 H13 124.0 . . ?
C13 C14 N3 118.7(5) . . ?
C13 C14 H14 120.6 . . ?
N3 C14 H14 120.6 . . ?
C16 C15 C9 128.6(4) . . ?
C16 C15 S3 110.2(4) . . ?
C9 C15 S3 121.2(3) . . ?
C15 C16 C17 112.6(4) . . ?
C15 C16 H16 123.7 . . ?
C17 C16 H16 123.7 . . ?
C18 C17 C16 113.2(4) . . ?
C18 C17 H17 123.4 . . ?
C16 C17 H17 123.4 . . ?
C17 C18 S3 111.9(4) . . ?
C17 C18 H18 124.0 . . ?
S3 C18 H18 124.0 . . ?

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
C8 H8 Cl1 0.93 2.81 3.735(4) 172.7 3_457
C10 H10 S3 0.93 2.67 3.085(5) 108.1 .
C13 H13 S3 0.93 2.87 3.725(5) 153.6 5_667
C16 H16 Cl1 0.93 2.69 3.620(5) 175.6 3_457

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.110

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_REN549
_database_code_depnum_ccdc_archive 'CCDC 1552303'
_audit_update_record             
;
2017-05-25 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H11 Cl N3 O4 Re S2'
_chemical_formula_sum            'C20 H11 Cl N3 O4 Re S2'
_chemical_formula_weight         643.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   11.1652(11)
_cell_length_b                   15.9975(12)
_cell_length_c                   12.8167(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.094(11)
_cell_angle_gamma                90
_cell_volume                     2163.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3887
_cell_measurement_theta_min      3.6270
_cell_measurement_theta_max      27.9040

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    5.966
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.10098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11778
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.364
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             3823
_reflns_number_gt                3122
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0566P)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         3823
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Re1 Re 0.11488(3) 0.13061(2) 0.34224(2) 0.03457(14) Uani 1 1 d . . . . .
Cl1 Cl 0.3285(2) 0.18288(10) 0.35403(18) 0.0518(5) Uani 1 1 d . . . . .
S1 S 0.2977(2) -0.12499(10) 0.34086(19) 0.0477(5) Uani 1 1 d . . . . .
S2 S 0.0186(2) 0.15990(14) 0.60015(19) 0.0578(6) Uani 1 1 d . . . . .
O1 O 0.0499(7) 0.3014(3) 0.4155(5) 0.0721(19) Uani 1 1 d . . . . .
O2 O -0.0112(8) 0.1874(5) 0.1059(6) 0.097(3) Uani 1 1 d . . . . .
O3 O -0.1414(6) 0.0670(4) 0.3419(5) 0.0686(17) Uani 1 1 d . . . . .
N1 N 0.1763(6) 0.0112(3) 0.2981(5) 0.0341(13) Uani 1 1 d . . . . .
N2 N 0.2282(5) 0.0723(3) 0.5025(4) 0.0313(12) Uani 1 1 d . . . . .
N3 N 0.2321(6) 0.2429(3) 0.6915(5) 0.0431(15) Uani 1 1 d . . . . .
O4 O 0.7315(6) -0.1073(4) 0.9454(5) 0.0601(15) Uani 1 1 d . . . . .
C1 C 0.0736(8) 0.2362(4) 0.3892(6) 0.0453(19) Uani 1 1 d . . . . .
C2 C 0.0349(9) 0.1670(5) 0.1922(8) 0.058(2) Uani 1 1 d . . . . .
C3 C -0.0452(8) 0.0894(5) 0.3432(6) 0.0440(18) Uani 1 1 d . . . . .
C4 C 0.1479(7) -0.0320(4) 0.2013(6) 0.0424(18) Uani 1 1 d . . . . .
H4 H 0.0936 -0.0114 0.1347 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2038(8) -0.1051(5) 0.2100(7) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.1930 -0.1417 0.1512 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2552(7) -0.0300(4) 0.3788(6) 0.0352(17) Uani 1 1 d . . . . .
C7 C 0.2972(7) 0.0039(4) 0.4914(5) 0.0296(15) Uani 1 1 d . . . . .
C8 C 0.3927(7) -0.0296(4) 0.5769(6) 0.0357(17) Uani 1 1 d . . . . .
H8 H 0.4344 -0.0772 0.5650 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4292(7) 0.0064(4) 0.6821(6) 0.0350(16) Uani 1 1 d . . . . .
C10 C 0.3574(6) 0.0753(4) 0.6935(6) 0.0340(15) Uani 1 1 d . . . . .
H10 H 0.3763 0.1016 0.7617 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2594(7) 0.1048(4) 0.6052(6) 0.0339(16) Uani 1 1 d . . . . .
C12 C 0.1786(7) 0.1709(4) 0.6286(6) 0.0388(17) Uani 1 1 d . . . . .
C13 C 0.1288(11) 0.2812(5) 0.7085(8) 0.072(3) Uani 1 1 d . . . . .
H13 H 0.1391 0.3312 0.7477 0.086 Uiso 1 1 calc R U . . .
C14 C 0.0163(10) 0.2467(6) 0.6690(8) 0.066(3) Uani 1 1 d . . . . .
H14 H -0.0564 0.2687 0.6788 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5329(7) -0.0284(4) 0.7713(6) 0.0376(16) Uani 1 1 d . . . . .
H15 H 0.5755 -0.0737 0.7544 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5731(7) -0.0017(5) 0.8757(6) 0.0422(18) Uani 1 1 d . . . . .
H16 H 0.5308 0.0440 0.8919 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6738(7) -0.0357(5) 0.9648(6) 0.0455(18) Uani 1 1 d . . . . .
C18 C 0.7298(9) -0.0110(6) 1.0676(7) 0.063(2) Uani 1 1 d . . . . .
H18 H 0.7090 0.0363 1.1004 0.075 Uiso 1 1 calc R U . . .
C19 C 0.8258(10) -0.0683(7) 1.1187(8) 0.073(3) Uani 1 1 d . . . . .
H19 H 0.8796 -0.0670 1.1915 0.088 Uiso 1 1 calc R U . . .
C20 C 0.8249(10) -0.1254(6) 1.0423(9) 0.075(3) Uani 1 1 d . . . . .
H20 H 0.8798 -0.1707 1.0535 0.090 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.900(7) . ?
Re1 C3 1.909(9) . ?
Re1 C2 1.927(9) . ?
Re1 N1 2.166(5) . ?
Re1 N2 2.234(6) . ?
Re1 Cl1 2.485(2) . ?
S1 C5 1.692(10) . ?
S1 C6 1.709(6) . ?
S2 C14 1.650(9) . ?
S2 C12 1.711(7) . ?
O1 C1 1.152(8) . ?
O2 C2 1.105(10) . ?
O3 C3 1.127(9) . ?
N1 C6 1.298(9) . ?
N1 C4 1.364(9) . ?
N2 C11 1.350(8) . ?
N2 C7 1.373(8) . ?
N3 C13 1.385(10) . ?
N3 C12 1.421(9) . ?
O4 C20 1.367(11) . ?
O4 C17 1.376(9) . ?
C4 C5 1.314(11) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.468(9) . ?
C7 C8 1.363(10) . ?
C8 C9 1.398(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(9) . ?
C9 C15 1.447(10) . ?
C10 C11 1.375(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.484(9) . ?
C13 C14 1.312(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.334(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.422(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.321(11) . ?
C18 C19 1.400(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.336(14) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Re1 C3 88.9(3) . . ?
C1 Re1 C2 88.1(3) . . ?
C3 Re1 C2 88.9(3) . . ?
C1 Re1 N1 175.6(3) . . ?
C3 Re1 N1 94.3(3) . . ?
C2 Re1 N1 95.1(3) . . ?
C1 Re1 N2 101.7(3) . . ?
C3 Re1 N2 95.7(3) . . ?
C2 Re1 N2 169.2(3) . . ?
N1 Re1 N2 74.9(2) . . ?
C1 Re1 Cl1 90.5(2) . . ?
C3 Re1 Cl1 176.3(2) . . ?
C2 Re1 Cl1 94.7(3) . . ?
N1 Re1 Cl1 86.15(15) . . ?
N2 Re1 Cl1 80.85(14) . . ?
C5 S1 C6 88.6(4) . . ?
C14 S2 C12 89.8(4) . . ?
C6 N1 C4 111.3(6) . . ?
C6 N1 Re1 115.5(4) . . ?
C4 N1 Re1 133.3(5) . . ?
C11 N2 C7 115.7(6) . . ?
C11 N2 Re1 128.6(4) . . ?
C7 N2 Re1 113.9(4) . . ?
C13 N3 C12 103.4(7) . . ?
C20 O4 C17 106.0(7) . . ?
O1 C1 Re1 178.1(6) . . ?
O2 C2 Re1 179.6(10) . . ?
O3 C3 Re1 178.0(7) . . ?
C5 C4 N1 114.3(7) . . ?
C5 C4 H4 122.9 . . ?
N1 C4 H4 122.9 . . ?
C4 C5 S1 112.0(6) . . ?
C4 C5 H5 124.0 . . ?
S1 C5 H5 124.0 . . ?
N1 C6 C7 120.8(5) . . ?
N1 C6 S1 113.8(5) . . ?
C7 C6 S1 125.3(5) . . ?
C8 C7 N2 123.2(6) . . ?
C8 C7 C6 124.0(6) . . ?
N2 C7 C6 112.7(6) . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 115.4(7) . . ?
C8 C9 C15 120.6(6) . . ?
C10 C9 C15 123.9(6) . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
N2 C11 C10 123.5(6) . . ?
N2 C11 C12 119.4(6) . . ?
C10 C11 C12 116.8(6) . . ?
N3 C12 C11 121.5(6) . . ?
N3 C12 S2 114.8(5) . . ?
C11 C12 S2 123.0(5) . . ?
C14 C13 N3 119.6(8) . . ?
C14 C13 H13 120.2 . . ?
N3 C13 H13 120.2 . . ?
C13 C14 S2 112.4(7) . . ?
C13 C14 H14 123.8 . . ?
S2 C14 H14 123.8 . . ?
C16 C15 C9 126.1(6) . . ?
C16 C15 H15 116.9 . . ?
C9 C15 H15 116.9 . . ?
C15 C16 C17 126.9(7) . . ?
C15 C16 H16 116.5 . . ?
C17 C16 H16 116.5 . . ?
C18 C17 O4 109.4(7) . . ?
C18 C17 C16 132.7(8) . . ?
O4 C17 C16 117.9(7) . . ?
C17 C18 C19 108.1(8) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
C20 C19 C18 106.5(9) . . ?
C20 C19 H19 126.7 . . ?
C18 C19 H19 126.7 . . ?
C19 C20 O4 110.0(9) . . ?
C19 C20 H20 125.0 . . ?
O4 C20 H20 125.0 . . ?

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
C5 H5 Cl1 0.93 2.82 3.480(8) 129.3 2_545
C15 H15 O4 0.93 2.55 2.873(9) 100.4 .
C15 H15 Cl1 0.93 2.67 3.565(7) 162.8 3_656
C16 H16 O1 0.93 2.49 3.269(9) 141.0 4_666

_refine_diff_density_max         1.444
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.158

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_ren529b
_database_code_depnum_ccdc_archive 'CCDC 1552305'
_audit_update_record             
;
2017-05-25 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Cl N4 O4 Re S2'
_chemical_formula_sum            'C28 H20 Cl N4 O4 Re S2'
_chemical_formula_weight         762.25

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'
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'
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           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                   13.6914(6)
_cell_length_b                   14.0788(8)
_cell_length_c                   15.8901(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.775(4)
_cell_angle_gamma                90
_cell_volume                     2916.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5937
_cell_measurement_theta_min      3.9210
_cell_measurement_theta_max      29.1890

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.441
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37515
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14010
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.444
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5159
_reflns_number_gt                3915
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0640P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5159
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.41945(2) 0.91001(2) 0.23474(2) 0.05371(15) Uani 1 1 d . . . . .
Cl1 Cl 0.39635(15) 1.06419(14) 0.15568(13) 0.0657(5) Uani 1 1 d . . . . .
S1 S 0.64311(13) 0.88712(13) 0.07355(12) 0.0565(5) Uani 1 1 d . . . . .
S2 S 0.2029(2) 0.7209(2) 0.16804(18) 0.1006(8) Uani 1 1 d . . . . .
O2 O 0.5335(6) 0.9973(6) 0.4128(4) 0.132(3) Uani 1 1 d . . . . .
O1 O 0.2198(5) 0.9504(6) 0.2773(4) 0.101(2) Uani 1 1 d . . . . .
O3 O 0.4502(5) 0.7180(5) 0.3274(4) 0.098(2) Uani 1 1 d . . . . .
N2 N 0.3623(4) 0.8551(4) 0.0968(3) 0.0469(13) Uani 1 1 d . . . . .
N1 N 0.5528(4) 0.8988(4) 0.1909(3) 0.0481(14) Uani 1 1 d . . . . .
N3 N 0.0926(6) 0.8558(7) 0.0705(5) 0.094(2) Uani 1 1 d . . . . .
N4 N 0.1738(5) 0.8624(5) -0.4614(3) 0.0641(16) Uani 1 1 d . . . . .
C2 C 0.4886(7) 0.9648(8) 0.3466(5) 0.083(3) Uani 1 1 d . . . . .
C1 C 0.2933(7) 0.9313(6) 0.2616(5) 0.063(2) Uani 1 1 d . . . . .
C3 C 0.4387(6) 0.7877(7) 0.2930(5) 0.066(2) Uani 1 1 d . . . . .
C4 C 0.6552(5) 0.9128(5) 0.2340(5) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.6812 0.9240 0.2944 0.073 Uiso 1 1 calc R U . . .
C5 C 0.7149(6) 0.9087(5) 0.1796(6) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.7857 0.9166 0.1980 0.078 Uiso 1 1 calc R U . . .
C6 C 0.5359(5) 0.8834(5) 0.1065(4) 0.0451(15) Uani 1 1 d . . . . .
C7 C 0.4308(5) 0.8647(4) 0.0504(4) 0.0429(15) Uani 1 1 d . . . . .
C8 C 0.4047(5) 0.8601(5) -0.0392(4) 0.0462(15) Uani 1 1 d . . . . .
H8 H 0.4554 0.8682 -0.0664 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3041(5) 0.8435(5) -0.0916(4) 0.0480(15) Uani 1 1 d . . . . .
C10 C 0.2346(5) 0.8275(5) -0.0435(4) 0.0560(18) Uani 1 1 d . . . . .
H10 H 0.1667 0.8130 -0.0740 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2642(5) 0.8326(5) 0.0473(4) 0.0514(17) Uani 1 1 d . . . . .
C12 C 0.1888(5) 0.8096(6) 0.0926(5) 0.067(2) Uani 1 1 d . . . . .
C13 C 0.0444(7) 0.8105(11) 0.1241(8) 0.133(5) Uani 1 1 d . . . . .
H13 H -0.0204 0.8305 0.1239 0.160 Uiso 1 1 calc R U . . .
C14 C 0.0890(7) 0.7390(10) 0.1759(7) 0.117(4) Uani 1 1 d . . . . .
H14 H 0.0593 0.7043 0.2115 0.140 Uiso 1 1 calc R U . . .
C15 C 0.2717(5) 0.8428(5) -0.1883(4) 0.0472(16) Uani 1 1 d . . . . .
C16 C 0.3450(6) 0.8359(5) -0.2330(4) 0.0618(19) Uani 1 1 d . . . . .
H16 H 0.4132 0.8272 -0.1999 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3215(5) 0.8412(6) -0.3229(4) 0.0598(19) Uani 1 1 d . . . . .
H17 H 0.3720 0.8371 -0.3507 0.072 Uiso 1 1 calc R U . . .
C18 C 0.2178(6) 0.8532(5) -0.3712(4) 0.0579(18) Uani 1 1 d . . . . .
C19 C 0.0666(6) 0.8717(5) -0.4787(5) 0.061(2) Uani 1 1 d . . . . .
C20 C -0.0087(8) 0.8803(6) -0.5598(5) 0.082(3) Uani 1 1 d . . . . .
H20 H 0.0072 0.8795 -0.6127 0.098 Uiso 1 1 calc R U . . .
C21 C -0.1071(8) 0.8898(6) -0.5579(7) 0.088(3) Uani 1 1 d . . . . .
H21 H -0.1593 0.8970 -0.6111 0.105 Uiso 1 1 calc R U . . .
C22 C -0.1323(7) 0.8892(6) -0.4801(7) 0.080(3) Uani 1 1 d . . . . .
H22 H -0.2002 0.8969 -0.4815 0.096 Uiso 1 1 calc R U . . .
C23 C -0.0557(6) 0.8769(5) -0.3993(5) 0.066(2) Uani 1 1 d . . . . .
H23 H -0.0721 0.8743 -0.3467 0.080 Uiso 1 1 calc R U . . .
C24 C 0.0459(5) 0.8687(5) -0.3995(4) 0.0533(17) Uani 1 1 d . . . . .
C25 C 0.1413(5) 0.8585(5) -0.3292(4) 0.0511(16) Uani 1 1 d . . . . .
C26 C 0.1680(5) 0.8529(5) -0.2383(4) 0.0505(16) Uani 1 1 d . . . . .
H26 H 0.1176 0.8559 -0.2102 0.061 Uiso 1 1 calc R U . . .
C27 C 0.2300(8) 0.8707(7) -0.5260(5) 0.081(3) Uani 1 1 d . . . . .
H27A H 0.2919 0.9076 -0.5006 0.097 Uiso 1 1 calc R U . . .
H27B H 0.1880 0.9043 -0.5777 0.097 Uiso 1 1 calc R U . . .
C28 C 0.2586(10) 0.7748(7) -0.5536(7) 0.116(4) Uani 1 1 d . . . . .
H28A H 0.1975 0.7412 -0.5854 0.175 Uiso 1 1 calc R U . . .
H28B H 0.2951 0.7392 -0.5021 0.175 Uiso 1 1 calc R U . . .
H28C H 0.3014 0.7831 -0.5910 0.175 Uiso 1 1 calc R U . . .
O4 O 0.8443(12) 0.9519(9) 0.0116(12) 0.275(9) Uani 1 1 d . . . . .
H4O H 0.7910 0.9455 0.0272 0.330 Uiso 1 1 d R U . . .
H4P H 0.8512 1.0108 -0.0093 0.330 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 1.903(9) . ?
Re1 C1 1.925(9) . ?
Re1 C3 1.935(9) . ?
Re1 N1 2.150(6) . ?
Re1 N2 2.228(5) . ?
Re1 Cl1 2.4794(19) . ?
S1 C5 1.699(8) . ?
S1 C6 1.703(7) . ?
S2 C14 1.623(11) . ?
S2 C12 1.700(8) . ?
O2 C2 1.141(10) . ?
O1 C1 1.140(9) . ?
O3 C3 1.111(9) . ?
N2 C7 1.366(8) . ?
N2 C11 1.371(8) . ?
N1 C6 1.308(8) . ?
N1 C4 1.373(9) . ?
N3 C13 1.383(12) . ?
N3 C12 1.413(11) . ?
N4 C18 1.381(8) . ?
N4 C19 1.415(9) . ?
N4 C27 1.463(10) . ?
C4 C5 1.359(12) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.466(8) . ?
C7 C8 1.360(8) . ?
C8 C9 1.394(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.409(9) . ?
C9 C15 1.464(9) . ?
C10 C11 1.377(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.464(10) . ?
C13 C14 1.324(16) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.399(10) . ?
C15 C26 1.406(9) . ?
C16 C17 1.366(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(9) . ?
C17 H17 0.9300 . ?
C18 C25 1.406(10) . ?
C19 C24 1.373(10) . ?
C19 C20 1.389(10) . ?
C20 C21 1.363(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.399(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.444(8) . ?
C25 C26 1.380(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.508(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O4 H4O 0.8440 . ?
O4 H4P 0.9090 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C1 87.4(4) . . ?
C2 Re1 C3 87.6(4) . . ?
C1 Re1 C3 91.9(3) . . ?
C2 Re1 N1 95.9(3) . . ?
C1 Re1 N1 172.6(3) . . ?
C3 Re1 N1 94.8(3) . . ?
C2 Re1 N2 169.8(3) . . ?
C1 Re1 N2 101.7(3) . . ?
C3 Re1 N2 96.7(3) . . ?
N1 Re1 N2 74.57(19) . . ?
C2 Re1 Cl1 93.9(3) . . ?
C1 Re1 Cl1 89.5(2) . . ?
C3 Re1 Cl1 178.0(2) . . ?
N1 Re1 Cl1 83.66(14) . . ?
N2 Re1 Cl1 81.54(14) . . ?
C5 S1 C6 89.6(4) . . ?
C14 S2 C12 91.9(5) . . ?
C7 N2 C11 115.3(5) . . ?
C7 N2 Re1 113.9(4) . . ?
C11 N2 Re1 129.3(5) . . ?
C6 N1 C4 111.6(6) . . ?
C6 N1 Re1 116.3(4) . . ?
C4 N1 Re1 131.9(5) . . ?
C13 N3 C12 102.6(8) . . ?
C18 N4 C19 107.9(6) . . ?
C18 N4 C27 125.4(7) . . ?
C19 N4 C27 126.4(6) . . ?
O2 C2 Re1 177.3(9) . . ?
O1 C1 Re1 175.3(8) . . ?
O3 C3 Re1 179.2(8) . . ?
C5 C4 N1 113.4(7) . . ?
C5 C4 H4 123.3 . . ?
N1 C4 H4 123.3 . . ?
C4 C5 S1 111.1(6) . . ?
C4 C5 H5 124.4 . . ?
S1 C5 H5 124.4 . . ?
N1 C6 C7 119.2(6) . . ?
N1 C6 S1 114.2(5) . . ?
C7 C6 S1 126.6(5) . . ?
C8 C7 N2 123.8(6) . . ?
C8 C7 C6 122.8(6) . . ?
N2 C7 C6 113.4(5) . . ?
C7 C8 C9 122.0(6) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 114.3(6) . . ?
C8 C9 C15 123.7(6) . . ?
C10 C9 C15 122.0(5) . . ?
C11 C10 C9 121.9(6) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N2 C11 C10 122.5(7) . . ?
N2 C11 C12 118.9(6) . . ?
C10 C11 C12 118.5(6) . . ?
N3 C12 C11 121.3(7) . . ?
N3 C12 S2 114.2(6) . . ?
C11 C12 S2 124.3(6) . . ?
C14 C13 N3 121.1(10) . . ?
C14 C13 H13 119.5 . . ?
N3 C13 H13 119.5 . . ?
C13 C14 S2 110.1(8) . . ?
C13 C14 H14 124.9 . . ?
S2 C14 H14 124.9 . . ?
C16 C15 C26 118.6(6) . . ?
C16 C15 C9 119.9(6) . . ?
C26 C15 C9 121.5(6) . . ?
C17 C16 C15 123.4(6) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C18 117.1(7) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
N4 C18 C17 128.9(7) . . ?
N4 C18 C25 109.6(6) . . ?
C17 C18 C25 121.5(6) . . ?
C24 C19 C20 123.4(8) . . ?
C24 C19 N4 108.2(6) . . ?
C20 C19 N4 128.3(8) . . ?
C21 C20 C19 116.6(9) . . ?
C21 C20 H20 121.7 . . ?
C19 C20 H20 121.7 . . ?
C20 C21 C22 122.5(8) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 120.1(9) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 118.4(8) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C19 C24 C23 119.0(6) . . ?
C19 C24 C25 108.7(7) . . ?
C23 C24 C25 132.4(7) . . ?
C26 C25 C18 119.8(6) . . ?
C26 C25 C24 134.7(7) . . ?
C18 C25 C24 105.5(6) . . ?
C25 C26 C15 119.7(7) . . ?
C25 C26 H26 120.2 . . ?
C15 C26 H26 120.2 . . ?
N4 C27 C28 111.8(7) . . ?
N4 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N4 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H4O O4 H4P 113.6 . . ?

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
O4 H4O S1 0.84 2.50 3.323(15) 166.9 .
O4 H4P N3 0.91 2.35 3.236(16) 164.6 3_675
C8 H8 S1 0.93 2.85 3.232(6) 105.8 .
C14 H14 Cl1 0.93 2.82 3.597(12) 142.2 2_545
C27 H27B O1 0.97 2.56 3.283(10) 131.8 1_554

_refine_diff_density_max         1.353
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.126

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_REN526
_database_code_depnum_ccdc_archive 'CCDC 1552304'
_audit_update_record             
;
2017-05-25 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H12 Cl N4 O3 Re S2'
_chemical_formula_sum            'C19 H12 Cl N4 O3 Re S2'
_chemical_formula_weight         630.10

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                   10.3501(3)
_cell_length_b                   11.0261(5)
_cell_length_c                   18.3976(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.019(3)
_cell_angle_gamma                90
_cell_volume                     2096.64(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3461
_cell_measurement_theta_min      3.7740
_cell_measurement_theta_max      27.6990

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    6.152
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9529
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.429
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             3686
_reflns_number_gt                3076
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0395P)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         3686
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 1.22832(2) 0.31538(2) 0.49586(2) 0.02704(11) Uani 1 1 d . . . . .
Cl1 Cl 1.21411(15) 0.09962(14) 0.45896(9) 0.0416(4) Uani 1 1 d . . . . .
S1 S 1.58475(16) 0.13731(14) 0.60593(8) 0.0370(4) Uani 1 1 d . . . . .
S2 S 1.33203(18) 0.55623(13) 0.36701(8) 0.0415(4) Uani 1 1 d . . . . .
O1 O 1.0376(5) 0.3945(5) 0.3711(3) 0.0634(15) Uani 1 1 d . . . . .
O2 O 0.9991(6) 0.2888(6) 0.5920(3) 0.0777(18) Uani 1 1 d . . . . .
O3 O 1.2583(6) 0.5777(5) 0.5438(3) 0.0684(16) Uani 1 1 d . . . . .
N1 N 1.3751(5) 0.2470(4) 0.5736(3) 0.0295(11) Uani 1 1 d . . . . .
N2 N 1.4071(4) 0.2978(4) 0.4341(2) 0.0221(10) Uani 1 1 d . . . . .
N3 N 1.3094(5) 0.4155(4) 0.2576(3) 0.0373(13) Uani 1 1 d . . . . .
N4 N 1.8076(5) 0.0711(5) 0.3372(3) 0.0396(13) Uani 1 1 d . . . . .
C1 C 1.1095(6) 0.3656(6) 0.4183(4) 0.0400(16) Uani 1 1 d . . . . .
C2 C 1.0826(7) 0.2996(6) 0.5559(4) 0.0436(17) Uani 1 1 d . . . . .
C3 C 1.2495(6) 0.4797(6) 0.5256(4) 0.0374(15) Uani 1 1 d . . . . .
C4 C 1.3773(6) 0.2256(6) 0.6473(3) 0.0363(15) Uani 1 1 d . . . . .
H4 H 1.3107 0.2485 0.6764 0.044 Uiso 1 1 calc R U . . .
C5 C 1.4847(7) 0.1686(5) 0.6733(3) 0.0388(16) Uani 1 1 d . . . . .
H5 H 1.5018 0.1488 0.7219 0.047 Uiso 1 1 calc R U . . .
C6 C 1.4775(6) 0.2045(5) 0.5449(3) 0.0261(13) Uani 1 1 d . . . . .
C7 C 1.4953(5) 0.2202(5) 0.4671(3) 0.0256(13) Uani 1 1 d . . . . .
C8 C 1.5890(5) 0.1590(5) 0.4314(3) 0.0253(13) Uani 1 1 d . . . . .
H8 H 1.6468 0.1083 0.4571 0.030 Uiso 1 1 calc R U . . .
C9 C 1.5966(5) 0.1737(5) 0.3559(3) 0.0235(13) Uani 1 1 d . . . . .
C10 C 1.5103(5) 0.2562(5) 0.3227(3) 0.0279(13) Uani 1 1 d . . . . .
H10 H 1.5121 0.2695 0.2728 0.033 Uiso 1 1 calc R U . . .
C11 C 1.4227(6) 0.3181(4) 0.3621(3) 0.0249(13) Uani 1 1 d . . . . .
C12 C 1.3491(5) 0.4174(5) 0.3258(3) 0.0276(13) Uani 1 1 d . . . . .
C13 C 1.2611(7) 0.5276(6) 0.2365(4) 0.0441(18) Uani 1 1 d . . . . .
H13 H 1.2281 0.5427 0.1894 0.053 Uiso 1 1 calc R U . . .
C14 C 1.2650(7) 0.6122(6) 0.2877(3) 0.0413(17) Uani 1 1 d . . . . .
H14 H 1.2351 0.6912 0.2811 0.050 Uiso 1 1 calc R U . . .
C15 C 1.6863(5) 0.1082(5) 0.3131(3) 0.0299(14) Uani 1 1 d . . . . .
C16 C 1.6619(7) 0.0602(5) 0.2443(3) 0.0392(16) Uani 1 1 d . . . . .
H16 H 1.5868 0.0703 0.2149 0.047 Uiso 1 1 calc R U . . .
C17 C 1.7723(8) -0.0071(7) 0.2267(4) 0.058(2) Uani 1 1 d . . . . .
H17 H 1.7835 -0.0501 0.1840 0.070 Uiso 1 1 calc R U . . .
C18 C 1.8590(7) 0.0034(7) 0.2846(4) 0.059(2) Uani 1 1 d . . . . .
H18 H 1.9412 -0.0308 0.2876 0.071 Uiso 1 1 calc R U . . .
C19 C 1.8805(6) 0.1136(7) 0.4029(4) 0.060(2) Uani 1 1 d . . . . .
H19A H 1.8539 0.1946 0.4142 0.090 Uiso 1 1 calc R U . . .
H19B H 1.9713 0.1131 0.3947 0.090 Uiso 1 1 calc R U . . .
H19C H 1.8639 0.0609 0.4429 0.090 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C3 1.902(7) . ?
Re1 C1 1.916(6) . ?
Re1 C2 1.924(8) . ?
Re1 N1 2.167(4) . ?
Re1 N2 2.230(5) . ?
Re1 Cl1 2.4762(16) . ?
S1 C5 1.691(7) . ?
S1 C6 1.706(5) . ?
S2 C14 1.699(6) . ?
S2 C12 1.722(6) . ?
O1 C1 1.158(7) . ?
O2 C2 1.124(9) . ?
O3 C3 1.133(8) . ?
N1 C6 1.295(8) . ?
N1 C4 1.375(7) . ?
N2 C11 1.361(7) . ?
N2 C7 1.370(7) . ?
N3 C12 1.299(7) . ?
N3 C13 1.381(8) . ?
N4 C18 1.352(9) . ?
N4 C15 1.372(7) . ?
N4 C19 1.468(8) . ?
C4 C5 1.342(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.464(8) . ?
C7 C8 1.375(8) . ?
C8 C9 1.405(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(8) . ?
C9 C15 1.443(8) . ?
C10 C11 1.372(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.474(7) . ?
C13 C14 1.324(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.383(8) . ?
C16 C17 1.414(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.361(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Re1 C1 89.9(3) . . ?
C3 Re1 C2 90.2(3) . . ?
C1 Re1 C2 87.8(3) . . ?
C3 Re1 N1 94.3(2) . . ?
C1 Re1 N1 173.0(2) . . ?
C2 Re1 N1 97.6(2) . . ?
C3 Re1 N2 98.2(2) . . ?
C1 Re1 N2 99.4(2) . . ?
C2 Re1 N2 168.9(2) . . ?
N1 Re1 N2 74.59(18) . . ?
C3 Re1 Cl1 176.73(19) . . ?
C1 Re1 Cl1 92.70(19) . . ?
C2 Re1 Cl1 91.9(2) . . ?
N1 Re1 Cl1 82.89(13) . . ?
N2 Re1 Cl1 79.39(11) . . ?
C5 S1 C6 89.5(3) . . ?
C14 S2 C12 89.5(3) . . ?
C6 N1 C4 111.6(5) . . ?
C6 N1 Re1 114.6(4) . . ?
C4 N1 Re1 133.2(4) . . ?
C11 N2 C7 115.0(5) . . ?
C11 N2 Re1 128.7(3) . . ?
C7 N2 Re1 112.3(4) . . ?
C12 N3 C13 110.4(5) . . ?
C18 N4 C15 108.7(5) . . ?
C18 N4 C19 124.1(6) . . ?
C15 N4 C19 126.4(6) . . ?
O1 C1 Re1 179.1(6) . . ?
O2 C2 Re1 178.5(7) . . ?
O3 C3 Re1 178.0(6) . . ?
C5 C4 N1 113.7(6) . . ?
C5 C4 H4 123.2 . . ?
N1 C4 H4 123.2 . . ?
C4 C5 S1 111.2(5) . . ?
C4 C5 H5 124.4 . . ?
S1 C5 H5 124.4 . . ?
N1 C6 C7 120.3(5) . . ?
N1 C6 S1 114.0(4) . . ?
C7 C6 S1 125.7(5) . . ?
N2 C7 C8 124.4(5) . . ?
N2 C7 C6 113.1(5) . . ?
C8 C7 C6 122.5(5) . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 116.2(5) . . ?
C10 C9 C15 120.2(5) . . ?
C8 C9 C15 123.7(5) . . ?
C11 C10 C9 121.3(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N2 C11 C10 123.2(5) . . ?
N2 C11 C12 118.6(5) . . ?
C10 C11 C12 118.0(5) . . ?
N3 C12 C11 123.7(5) . . ?
N3 C12 S2 113.9(4) . . ?
C11 C12 S2 121.6(4) . . ?
C14 C13 N3 115.7(5) . . ?
C14 C13 H13 122.1 . . ?
N3 C13 H13 122.1 . . ?
C13 C14 S2 110.5(5) . . ?
C13 C14 H14 124.7 . . ?
S2 C14 H14 124.7 . . ?
N4 C15 C16 107.6(5) . . ?
N4 C15 C9 125.2(5) . . ?
C16 C15 C9 126.9(5) . . ?
C15 C16 C17 107.4(6) . . ?
C15 C16 H16 126.3 . . ?
C17 C16 H16 126.3 . . ?
C18 C17 C16 106.5(6) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
N4 C18 C17 109.8(6) . . ?
N4 C18 H18 125.1 . . ?
C17 C18 H18 125.1 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
C8 H8 S1 0.93 2.86 3.222(6) 104.4 .
C13 H13 S1 0.93 2.87 3.456(6) 121.9 4_565
C14 H14 N3 0.93 2.61 3.521(8) 167.5 2_755
C17 H17 O3 0.93 2.60 3.450(9) 152.7 4_665
C19 H19B Cl1 0.96 2.72 3.554(6) 145.1 1_655
C19 H19C Cl1 0.96 2.68 3.634(8) 170.8 3_856

_refine_diff_density_max         1.510
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.162

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_REN551A
_database_code_depnum_ccdc_archive 'CCDC 1552302'
_audit_update_record             
;
2017-05-25 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H11 Cl N3 O3 Re S4'
_chemical_formula_sum            'C22 H11 Cl N3 O3 Re S4'
_chemical_formula_weight         715.23

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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.4100(5)
_cell_length_b                   10.5443(3)
_cell_length_c                   28.2940(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.541(3)
_cell_angle_gamma                90
_cell_volume                     4891.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6498
_cell_measurement_theta_min      3.7250
_cell_measurement_theta_max      29.1050

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    5.450
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11272
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.643
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             4323
_reflns_number_gt                3834
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0244P)²+0.5729P] 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         4323
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.6113(2) 0.4719(3) 0.81399(14) 0.0445(9) Uani 1 1 d . . . . .
C2 C 0.4924(2) 0.6482(4) 0.82056(12) 0.0478(9) Uani 1 1 d . . . . .
C3 C 0.4551(2) 0.4124(3) 0.79622(12) 0.0453(8) Uani 1 1 d . . . . .
C4 C 0.3409(2) 0.5744(4) 0.88966(13) 0.0529(10) Uani 1 1 d . . . . .
H4 H 0.3324 0.6380 0.8672 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2893(2) 0.5509(4) 0.92351(15) 0.0650(11) Uani 1 1 d . . . . .
H5 H 0.2404 0.5937 0.9270 0.078 Uiso 1 1 calc R U . . .
C6 C 0.40758(18) 0.4171(3) 0.92659(11) 0.0374(7) Uani 1 1 d . . . . .
C7 C 0.47413(18) 0.3269(3) 0.93383(10) 0.0349(7) Uani 1 1 d . . . . .
C8 C 0.48727(19) 0.2619(3) 0.97514(11) 0.0378(8) Uani 1 1 d . . . . .
H8 H 0.4515 0.2720 0.9995 0.045 Uiso 1 1 calc R U . . .
C9 C 0.55343(19) 0.1808(3) 0.98118(11) 0.0361(7) Uani 1 1 d . . . . .
C10 C 0.60119(19) 0.1661(3) 0.94176(11) 0.0364(7) Uani 1 1 d . . . . .
H10 H 0.6454 0.1109 0.9435 0.044 Uiso 1 1 calc R U . . .
C11 C 0.58422(17) 0.2312(3) 0.90088(10) 0.0314(7) Uani 1 1 d . . . . .
C12 C 0.63244(19) 0.2027(3) 0.85910(10) 0.0337(7) Uani 1 1 d . . . . .
C13 C 0.7379(2) 0.1567(3) 0.81814(13) 0.0506(9) Uani 1 1 d . . . . .
H13 H 0.7931 0.1495 0.8124 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6808(2) 0.1264(4) 0.78549(13) 0.0557(10) Uani 1 1 d . . . . .
H14 H 0.6905 0.0960 0.7554 0.067 Uiso 1 1 calc R U . . .
C15 C 0.57029(19) 0.1165(3) 1.02572(11) 0.0387(8) Uani 1 1 d . . . . .
C16 C 0.5296(2) 0.1238(3) 1.06674(12) 0.0482(9) Uani 1 1 d . . . . .
H16 H 0.4835 0.1738 1.0701 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5639(2) 0.0490(3) 1.10312(12) 0.0478(9) Uani 1 1 d . . . . .
H17 H 0.5427 0.0450 1.1330 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6302(2) -0.0170(3) 1.09120(12) 0.0399(8) Uani 1 1 d . . . . .
C19 C 0.6808(2) -0.1011(3) 1.11973(13) 0.0423(8) Uani 1 1 d . . . . .
N1 N 0.40807(17) 0.4961(2) 0.89079(10) 0.0393(7) Uani 1 1 d . . . . .
N2 N 0.52284(14) 0.3170(2) 0.89603(8) 0.0314(6) Uani 1 1 d . . . . .
N3 N 0.71184(17) 0.1991(3) 0.86072(10) 0.0428(7) Uani 1 1 d . . . . .
O1 O 0.66899(18) 0.4658(3) 0.79268(11) 0.0692(8) Uani 1 1 d . . . . .
O2 O 0.47491(19) 0.7457(3) 0.80545(10) 0.0730(8) Uani 1 1 d . . . . .
O3 O 0.41966(17) 0.3708(3) 0.76346(9) 0.0688(8) Uani 1 1 d . . . . .
S1 S 0.32457(6) 0.43189(12) 0.95970(4) 0.0687(3) Uani 1 1 d . . . . .
S2 S 0.58717(6) 0.15150(11) 0.80685(3) 0.0600(3) Uani 1 1 d . . . . .
S3 S 0.65209(6) 0.01315(8) 1.03309(3) 0.0468(2) Uani 1 1 d . . . . .
Cl1 Cl 0.58572(5) 0.57981(8) 0.91907(3) 0.0476(2) Uani 1 1 d . . . . .
Re1 Re 0.51334(2) 0.48655(2) 0.84837(2) 0.03434(6) Uani 1 1 d . . . . .
S4 S 0.7796(5) -0.1406(5) 1.10513(18) 0.0676(17) Uani 0.65(2) 1 d . . P . .
C20 C 0.6705(17) -0.159(3) 1.1592(12) 0.075(8) Uani 0.54(7) 1 d . . P . .
C21 C 0.7294(3) -0.2373(5) 1.18080(18) 0.0740(13) Uani 1 1 d . . . . .
C22 C 0.7900(3) -0.2328(5) 1.15250(19) 0.0843(15) Uani 1 1 d . . . . .
S4A S 0.6489(9) -0.1545(9) 1.1711(4) 0.060(3) Uani 0.35(2) 1 d . . P . .
C20A C 0.751(2) -0.166(3) 1.1030(10) 0.080(8) Uani 0.46(7) 1 d . . P . .
H21 H 0.725(2) -0.288(4) 1.2096(14) 0.072(12) Uiso 1 1 d . . . . .
H22 H 0.840(3) -0.286(5) 1.1566(19) 0.14(2) Uiso 1 1 d . . . . .
H20 H 0.619(3) -0.147(5) 1.1742(19) 0.04(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.146(4) . ?
C1 Re1 1.922(4) . ?
C2 O2 1.145(4) . ?
C2 Re1 1.902(4) . ?
C3 O3 1.158(4) . ?
C3 Re1 1.891(4) . ?
C4 C5 1.330(5) . ?
C4 N1 1.376(4) . ?
C4 H4 0.9300 . ?
C5 S1 1.705(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.312(4) . ?
C6 C7 1.455(4) . ?
C6 S1 1.694(3) . ?
C7 C8 1.364(4) . ?
C7 N2 1.367(4) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(4) . ?
C9 C15 1.447(4) . ?
C10 C11 1.363(4) . ?
C10 H10 0.9300 . ?
C11 N2 1.356(4) . ?
C11 C12 1.482(4) . ?
C12 N3 1.302(4) . ?
C12 S2 1.712(3) . ?
C13 C14 1.326(5) . ?
C13 N3 1.371(4) . ?
C13 H13 0.9300 . ?
C14 S2 1.696(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(4) . ?
C15 S3 1.734(3) . ?
C16 C17 1.395(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.348(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.438(5) . ?
C18 S3 1.728(4) . ?
C19 C20 1.29(3) . ?
C19 C20A 1.43(3) . ?
C19 S4A 1.664(15) . ?
C19 S4 1.740(7) . ?
N1 Re1 2.149(3) . ?
N2 Re1 2.241(2) . ?
Cl1 Re1 2.4836(8) . ?
S4 C20A 0.54(4) . ?
S4 C22 1.658(7) . ?
C20 S4A 0.50(3) . ?
C20 C21 1.39(2) . ?
C20 H20 0.97(6) . ?
C21 C22 1.305(7) . ?
C21 S4A 1.597(14) . ?
C21 H21 0.98(4) . ?
C22 C20A 1.67(3) . ?
C22 H22 1.00(6) . ?
S4A H20 0.51(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 178.1(3) . . ?
O2 C2 Re1 175.3(3) . . ?
O3 C3 Re1 177.6(3) . . ?
C5 C4 N1 114.0(3) . . ?
C5 C4 H4 123.0 . . ?
N1 C4 H4 123.0 . . ?
C4 C5 S1 111.1(3) . . ?
C4 C5 H5 124.5 . . ?
S1 C5 H5 124.5 . . ?
N1 C6 C7 119.6(3) . . ?
N1 C6 S1 113.6(2) . . ?
C7 C6 S1 126.8(2) . . ?
C8 C7 N2 123.8(3) . . ?
C8 C7 C6 122.6(3) . . ?
N2 C7 C6 113.7(3) . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 115.6(3) . . ?
C8 C9 C15 121.0(3) . . ?
C10 C9 C15 123.4(3) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N2 C11 C10 123.0(3) . . ?
N2 C11 C12 118.4(3) . . ?
C10 C11 C12 118.6(3) . . ?
N3 C12 C11 123.1(3) . . ?
N3 C12 S2 114.6(2) . . ?
C11 C12 S2 121.7(2) . . ?
C14 C13 N3 116.9(3) . . ?
C14 C13 H13 121.5 . . ?
N3 C13 H13 121.5 . . ?
C13 C14 S2 109.7(3) . . ?
C13 C14 H14 125.1 . . ?
S2 C14 H14 125.1 . . ?
C16 C15 C9 129.2(3) . . ?
C16 C15 S3 109.8(2) . . ?
C9 C15 S3 121.1(2) . . ?
C15 C16 C17 113.5(3) . . ?
C15 C16 H16 123.3 . . ?
C17 C16 H16 123.3 . . ?
C18 C17 C16 114.3(3) . . ?
C18 C17 H17 122.9 . . ?
C16 C17 H17 122.9 . . ?
C17 C18 C19 129.1(3) . . ?
C17 C18 S3 110.3(3) . . ?
C19 C18 S3 120.6(3) . . ?
C20 C19 C18 133.0(12) . . ?
C20 C19 C20A 101.6(14) . . ?
C18 C19 C20A 124.0(11) . . ?
C20 C19 S4A 13.0(12) . . ?
C18 C19 S4A 120.2(5) . . ?
C20A C19 S4A 114.5(11) . . ?
C20 C19 S4 104.7(13) . . ?
C18 C19 S4 122.3(3) . . ?
C20A C19 S4 16.3(16) . . ?
S4A C19 S4 117.3(5) . . ?
C6 N1 C4 111.5(3) . . ?
C6 N1 Re1 115.7(2) . . ?
C4 N1 Re1 132.7(2) . . ?
C11 N2 C7 115.4(3) . . ?
C11 N2 Re1 128.64(19) . . ?
C7 N2 Re1 112.45(19) . . ?
C12 N3 C13 109.2(3) . . ?
C6 S1 C5 89.75(17) . . ?
C14 S2 C12 89.53(17) . . ?
C18 S3 C15 92.17(16) . . ?
C3 Re1 C2 88.39(14) . . ?
C3 Re1 C1 88.68(15) . . ?
C2 Re1 C1 90.15(15) . . ?
C3 Re1 N1 93.69(13) . . ?
C2 Re1 N1 93.08(12) . . ?
C1 Re1 N1 176.05(12) . . ?
C3 Re1 N2 99.14(12) . . ?
C2 Re1 N2 166.02(12) . . ?
C1 Re1 N2 101.72(12) . . ?
N1 Re1 N2 74.79(9) . . ?
C3 Re1 Cl1 177.62(10) . . ?
C2 Re1 Cl1 92.85(11) . . ?
C1 Re1 Cl1 93.35(11) . . ?
N1 Re1 Cl1 84.22(8) . . ?
N2 Re1 Cl1 79.24(6) . . ?
C20A S4 C22 82(3) . . ?
C20A S4 C19 48(3) . . ?
C22 S4 C19 90.7(4) . . ?
S4A C20 C19 132(4) . . ?
S4A C20 C21 105(4) . . ?
C19 C20 C21 123(3) . . ?
S4A C20 H20 16(3) . . ?
C19 C20 H20 118(4) . . ?
C21 C20 H20 119(5) . . ?
C22 C21 C20 104.0(16) . . ?
C22 C21 S4A 121.4(7) . . ?
C20 C21 S4A 17.6(12) . . ?
C22 C21 H21 128(2) . . ?
C20 C21 H21 128(3) . . ?
S4A C21 H21 111(2) . . ?
C21 C22 C20A 104.7(13) . . ?
C21 C22 S4 117.5(4) . . ?
C20A C22 S4 18.7(13) . . ?
C21 C22 H22 124(3) . . ?
C20A C22 H22 128(3) . . ?
S4 C22 H22 119(3) . . ?
C20 S4A C21 58(4) . . ?
C20 S4A C19 35(3) . . ?
C21 S4A C19 92.6(10) . . ?
C20 S4A H20 148(6) . . ?
C21 S4A H20 149(6) . . ?
C19 S4A H20 116(6) . . ?
S4 C20A C19 116(4) . . ?
S4 C20A C22 79(3) . . ?
C19 C20A C22 102.1(17) . . ?

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
C4 H4 N3 0.93 2.62 3.272(4) 127.7 6_565
C8 H8 S1 0.93 2.87 3.230(3) 104.3 .
C10 H10 S3 0.93 2.73 3.128(3) 106.5 .

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.085

_shelxl_version_number           2014/6

