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

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

data_ren435a
_database_code_depnum_ccdc_archive 'CCDC 1423469'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H13 Cl N3 O4 Re'
_chemical_formula_sum            'C22 H13 Cl N3 O4 Re'
_chemical_formula_weight         605.00

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'

_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                   11.6471(12)
_cell_length_b                   11.1797(9)
_cell_length_c                   15.9757(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.161(9)
_cell_angle_gamma                90
_cell_volume                     2025.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4697
_cell_measurement_theta_min      3.9590
_cell_measurement_theta_max      29.0440

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    6.167
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33786
_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            11467
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.593
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             3578
_reflns_number_gt                2842
_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    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_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)+(0.0497P)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         3578
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.21183(2) 0.18268(2) 0.19102(2) 0.03286(14) Uani 1 1 d . . . . .
N1 N 0.2397(5) -0.0081(5) 0.1912(3) 0.0344(13) Uani 1 1 d . . . . .
N2 N 0.3485(5) 0.1461(5) 0.3088(3) 0.0318(13) Uani 1 1 d . . . . .
C15 C 0.4023(7) 0.4466(6) 0.3856(4) 0.0412(17) Uani 1 1 d . . . . .
H15 H 0.4811 0.4476 0.3828 0.049 Uiso 1 1 calc R U . . .
O3 O -0.0022(7) 0.1773(6) 0.2703(5) 0.076(2) Uani 1 1 d . . . . .
O1 O 0.1956(6) 0.4563(5) 0.1904(3) 0.0639(18) Uani 1 1 d . . . . .
O2 O 0.0296(6) 0.1947(6) 0.0209(4) 0.079(2) Uani 1 1 d . . . . .
O4 O 0.7205(5) 0.1507(5) 0.5436(3) 0.0510(14) Uani 1 1 d . . . . .
Cl1 Cl 0.38281(19) 0.18600(15) 0.12236(12) 0.0436(5) Uani 1 1 d . . . . .
C1 C 0.2020(7) 0.3545(9) 0.1929(4) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.1000(8) 0.1903(6) 0.0842(5) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.0786(9) 0.1772(7) 0.2455(5) 0.048(2) Uani 1 1 d . . . . .
C4 C 0.1771(6) -0.0860(6) 0.1365(4) 0.0404(17) Uani 1 1 d . . . . .
H4 H 0.1146 -0.0562 0.0947 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1970(8) -0.2048(6) 0.1367(5) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.1489 -0.2552 0.0973 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2920(8) -0.2496(7) 0.1979(5) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.3089 -0.3310 0.2005 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3596(7) -0.1723(6) 0.2538(5) 0.0406(18) Uani 1 1 d . . . . .
H7 H 0.4243 -0.2004 0.2944 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3324(6) -0.0520(6) 0.2504(4) 0.0300(14) Uani 1 1 d . . . . .
C9 C 0.3991(6) 0.0359(6) 0.3122(4) 0.0310(15) Uani 1 1 d . . . . .
C10 C 0.5015(6) 0.0062(6) 0.3696(4) 0.0346(16) Uani 1 1 d . . . . .
H10 H 0.5328 -0.0702 0.3690 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5591(6) 0.0909(6) 0.4293(4) 0.0321(15) Uani 1 1 d . . . . .
C12 C 0.5037(7) 0.1989(6) 0.4300(4) 0.0386(18) Uani 1 1 d . . . . .
H12 H 0.5355 0.2555 0.4715 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4004(6) 0.2250(6) 0.3694(4) 0.0295(15) Uani 1 1 d . . . . .
C14 C 0.3418(8) 0.3408(6) 0.3787(4) 0.0398(18) Uani 1 1 d . . . . .
N3 N 0.2286(8) 0.3349(6) 0.3849(4) 0.056(2) Uani 1 1 d . . . . .
C16 C 0.1766(9) 0.4373(8) 0.3969(5) 0.061(2) Uani 1 1 d . . . . .
H16 H 0.0981 0.4347 0.4007 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2323(10) 0.5478(7) 0.4040(5) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.1932 0.6173 0.4134 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3463(9) 0.5504(7) 0.3968(5) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.3860 0.6230 0.3994 0.069 Uiso 1 1 calc R U . . .
C19 C 0.6695(6) 0.0620(6) 0.4884(4) 0.0357(16) Uani 1 1 d . . . . .
C20 C 0.7382(7) -0.0377(7) 0.5019(5) 0.0460(18) Uani 1 1 d . . . . .
H20 H 0.7229 -0.1108 0.4739 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8370(8) -0.0072(8) 0.5670(5) 0.057(2) Uani 1 1 d . . . . .
H21 H 0.9007 -0.0565 0.5899 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8227(8) 0.1038(9) 0.5894(5) 0.062(2) Uani 1 1 d . . . . .
H22 H 0.8762 0.1451 0.6316 0.074 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 1.898(9) . ?
Re1 C1 1.925(10) . ?
Re1 C3 1.946(10) . ?
Re1 N1 2.157(6) . ?
Re1 N2 2.209(5) . ?
Re1 Cl1 2.483(2) . ?
N1 C4 1.328(8) . ?
N1 C8 1.356(8) . ?
N2 C13 1.347(9) . ?
N2 C9 1.361(8) . ?
C15 C18 1.363(10) . ?
C15 C14 1.369(10) . ?
C15 H15 0.9300 . ?
O3 C3 1.101(11) . ?
O1 C1 1.141(11) . ?
O2 C2 1.150(10) . ?
O4 C22 1.353(10) . ?
O4 C19 1.370(8) . ?
C4 C5 1.349(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.358(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.481(9) . ?
C9 C10 1.370(9) . ?
C10 C11 1.402(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(9) . ?
C11 C19 1.449(9) . ?
C12 C13 1.393(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.486(10) . ?
C14 N3 1.346(11) . ?
N3 C16 1.329(10) . ?
C16 C17 1.388(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.359(12) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.359(10) . ?
C20 C21 1.407(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.312(12) . ?
C21 H21 0.9300 . ?
C22 H22 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 C1 86.4(3) . . ?
C2 Re1 C3 87.1(4) . . ?
C1 Re1 C3 88.2(3) . . ?
C2 Re1 N1 96.8(2) . . ?
C1 Re1 N1 174.9(3) . . ?
C3 Re1 N1 95.9(3) . . ?
C2 Re1 N2 171.2(3) . . ?
C1 Re1 N2 101.8(3) . . ?
C3 Re1 N2 96.1(3) . . ?
N1 Re1 N2 74.77(19) . . ?
C2 Re1 Cl1 93.3(3) . . ?
C1 Re1 Cl1 92.8(3) . . ?
C3 Re1 Cl1 179.0(2) . . ?
N1 Re1 Cl1 83.10(16) . . ?
N2 Re1 Cl1 83.36(15) . . ?
C4 N1 C8 116.9(6) . . ?
C4 N1 Re1 126.0(5) . . ?
C8 N1 Re1 117.0(4) . . ?
C13 N2 C9 116.5(6) . . ?
C13 N2 Re1 127.6(4) . . ?
C9 N2 Re1 115.0(4) . . ?
C18 C15 C14 119.6(8) . . ?
C18 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C22 O4 C19 105.4(6) . . ?
O1 C1 Re1 177.2(6) . . ?
O2 C2 Re1 177.9(8) . . ?
O3 C3 Re1 174.3(8) . . ?
N1 C4 C5 125.2(7) . . ?
N1 C4 H4 117.4 . . ?
C5 C4 H4 117.4 . . ?
C4 C5 C6 117.7(7) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C7 C6 C5 118.8(7) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 120.1(7) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
N1 C8 C7 121.3(6) . . ?
N1 C8 C9 116.0(6) . . ?
C7 C8 C9 122.7(6) . . ?
N2 C9 C10 123.3(6) . . ?
N2 C9 C8 114.7(6) . . ?
C10 C9 C8 121.9(6) . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 116.6(6) . . ?
C12 C11 C19 122.8(6) . . ?
C10 C11 C19 120.6(6) . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N2 C13 C12 122.5(6) . . ?
N2 C13 C14 120.1(6) . . ?
C12 C13 C14 117.2(6) . . ?
N3 C14 C15 122.1(7) . . ?
N3 C14 C13 116.4(6) . . ?
C15 C14 C13 121.4(7) . . ?
C16 N3 C14 117.0(7) . . ?
N3 C16 C17 123.9(9) . . ?
N3 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C18 C17 C16 117.4(8) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 C15 119.9(8) . . ?
C17 C18 H18 120.0 . . ?
C15 C18 H18 120.0 . . ?
C20 C19 O4 109.8(6) . . ?
C20 C19 C11 133.6(6) . . ?
O4 C19 C11 116.6(6) . . ?
C19 C20 C21 105.7(7) . . ?
C19 C20 H20 127.1 . . ?
C21 C20 H20 127.1 . . ?
C22 C21 C20 107.3(8) . . ?
C22 C21 H21 126.4 . . ?
C20 C21 H21 126.4 . . ?
C21 C22 O4 111.7(7) . . ?
C21 C22 H22 124.1 . . ?
O4 C22 H22 124.1 . . ?

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 O2 0.93 2.56 3.207(10) 127.0 3
C7 H7 Cl1 0.93 2.66 3.567(8) 165.6 2_645
C12 H12 O4 0.93 2.49 2.806(9) 99.9 .

_refine_diff_density_max         1.695
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.165

_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_ren415
_database_code_depnum_ccdc_archive 'CCDC 1423470'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H13 Cl N3 O3 Re S'
_chemical_formula_sum            'C22 H13 Cl N3 O3 Re S'
_chemical_formula_weight         621.06

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/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                   11.4946(6)
_cell_length_b                   11.4393(6)
_cell_length_c                   16.3187(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.256(5)
_cell_angle_gamma                90
_cell_volume                     2088.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4393
_cell_measurement_theta_min      3.8920
_cell_measurement_theta_max      29.1640

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    6.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60970
_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            10472
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.470
_diffrn_reflns_theta_max         25.047
_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             3700
_reflns_number_gt                3044
_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)+(0.0407P)²+1.0681P] 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         3700
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.71437(2) 0.32045(2) 0.18962(2) 0.03038(11) Uani 1 1 d . . . . .
N1 N 0.7409(4) 0.5083(4) 0.1910(3) 0.0304(11) Uani 1 1 d . . . . .
N2 N 0.8511(4) 0.3575(4) 0.3067(3) 0.0283(11) Uani 1 1 d . . . . .
N3 N 0.7275(5) 0.1752(4) 0.3788(4) 0.0399(13) Uani 1 1 d . . . . .
O2 O 0.5304(5) 0.3109(5) 0.0231(3) 0.0708(17) Uani 1 1 d . . . . .
O1 O 0.7019(5) 0.0521(4) 0.1903(3) 0.0611(14) Uani 1 1 d . . . . .
O3 O 0.4958(5) 0.3246(5) 0.2653(4) 0.0692(17) Uani 1 1 d . . . . .
S1 S 1.25146(18) 0.34190(16) 0.55373(13) 0.0536(5) Uani 1 1 d . . . . .
Cl1 Cl 0.88905(14) 0.31956(13) 0.12400(10) 0.0408(4) Uani 1 1 d . . . . .
C2 C 0.6026(6) 0.3132(5) 0.0851(5) 0.0418(16) Uani 1 1 d . . . . .
C1 C 0.7073(6) 0.1528(7) 0.1910(4) 0.0454(17) Uani 1 1 d . . . . .
C3 C 0.5806(6) 0.3258(6) 0.2394(4) 0.0469(18) Uani 1 1 d . . . . .
C4 C 0.6738(6) 0.5828(6) 0.1364(4) 0.0403(15) Uani 1 1 d . . . . .
H4 H 0.6110 0.5527 0.0954 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6933(6) 0.7004(6) 0.1381(4) 0.0450(17) Uani 1 1 d . . . . .
H5 H 0.6438 0.7495 0.1000 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7876(6) 0.7452(6) 0.1974(4) 0.0427(16) Uani 1 1 d . . . . .
H6 H 0.8029 0.8251 0.1998 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8589(6) 0.6702(5) 0.2532(4) 0.0366(14) Uani 1 1 d . . . . .
H7 H 0.9235 0.6989 0.2933 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8336(5) 0.5511(5) 0.2490(3) 0.0282(12) Uani 1 1 d . . . . .
C9 C 0.9011(5) 0.4657(5) 0.3100(3) 0.0274(12) Uani 1 1 d . . . . .
C10 C 1.0043(5) 0.4956(5) 0.3675(3) 0.0287(13) Uani 1 1 d . . . . .
H10 H 1.0356 0.5704 0.3663 0.034 Uiso 1 1 calc R U . . .
C11 C 1.0622(5) 0.4164(5) 0.4270(3) 0.0306(13) Uani 1 1 d . . . . .
C12 C 1.0077(5) 0.3073(5) 0.4263(4) 0.0320(14) Uani 1 1 d . . . . .
H12 H 1.0419 0.2514 0.4659 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9033(5) 0.2811(5) 0.3674(4) 0.0295(13) Uani 1 1 d . . . . .
C14 C 0.8433(5) 0.1678(5) 0.3758(4) 0.0303(13) Uani 1 1 d . . . . .
C15 C 0.9063(6) 0.0619(5) 0.3838(4) 0.0421(16) Uani 1 1 d . . . . .
H15 H 0.9863 0.0586 0.3813 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8438(6) -0.0364(6) 0.3955(5) 0.0528(18) Uani 1 1 d . . . . .
H16 H 0.8823 -0.1085 0.4020 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7276(6) -0.0305(6) 0.3978(5) 0.0549(19) Uani 1 1 d . . . . .
H17 H 0.6852 -0.0975 0.4049 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6730(6) 0.0777(6) 0.3891(5) 0.0539(19) Uani 1 1 d . . . . .
H18 H 0.5928 0.0816 0.3907 0.065 Uiso 1 1 calc R U . . .
C19 C 1.1738(5) 0.4456(5) 0.4871(3) 0.0318(13) Uani 1 1 d . . . . .
C20 C 1.2333(5) 0.5512(5) 0.4991(4) 0.0355(14) Uani 1 1 d . . . . .
H20 H 1.2058 0.6185 0.4689 0.043 Uiso 1 1 calc R U . . .
C21 C 1.3395(6) 0.5465(7) 0.5616(4) 0.0520(18) Uani 1 1 d . . . . .
H21 H 1.3899 0.6103 0.5773 0.062 Uiso 1 1 calc R U . . .
C22 C 1.3608(6) 0.4390(7) 0.5965(4) 0.0553(19) Uani 1 1 d . . . . .
H22 H 1.4273 0.4204 0.6388 0.066 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 1.888(7) . ?
Re1 C3 1.897(7) . ?
Re1 C1 1.920(8) . ?
Re1 N1 2.170(5) . ?
Re1 N2 2.219(5) . ?
Re1 Cl1 2.4828(16) . ?
N1 C4 1.341(7) . ?
N1 C8 1.345(7) . ?
N2 C13 1.354(7) . ?
N2 C9 1.360(7) . ?
N3 C18 1.308(8) . ?
N3 C14 1.346(8) . ?
O2 C2 1.153(8) . ?
O1 C1 1.153(9) . ?
O3 C3 1.148(8) . ?
S1 C22 1.703(8) . ?
S1 C19 1.715(6) . ?
C4 C5 1.364(9) . ?
C5 C6 1.375(9) . ?
C6 C7 1.376(8) . ?
C7 C8 1.392(8) . ?
C8 C9 1.481(7) . ?
C9 C10 1.376(7) . ?
C10 C11 1.382(7) . ?
C11 C12 1.395(8) . ?
C11 C19 1.464(8) . ?
C12 C13 1.388(8) . ?
C13 C14 1.489(8) . ?
C14 C15 1.402(8) . ?
C15 C16 1.372(9) . ?
C16 C17 1.347(9) . ?
C17 C18 1.380(10) . ?
C19 C20 1.379(8) . ?
C20 C21 1.400(8) . ?
C21 C22 1.354(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
C2 Re1 C3 86.4(3) . . ?
C2 Re1 C1 86.8(3) . . ?
C3 Re1 C1 89.2(3) . . ?
C2 Re1 N1 96.8(2) . . ?
C3 Re1 N1 95.1(2) . . ?
C1 Re1 N1 174.5(2) . . ?
C2 Re1 N2 171.0(2) . . ?
C3 Re1 N2 96.3(2) . . ?
C1 Re1 N2 101.8(2) . . ?
N1 Re1 N2 74.44(16) . . ?
C2 Re1 Cl1 93.4(2) . . ?
C3 Re1 Cl1 178.4(2) . . ?
C1 Re1 Cl1 92.4(2) . . ?
N1 Re1 Cl1 83.27(12) . . ?
N2 Re1 Cl1 83.61(12) . . ?
C4 N1 C8 118.7(5) . . ?
C4 N1 Re1 124.3(4) . . ?
C8 N1 Re1 117.0(4) . . ?
C13 N2 C9 116.5(5) . . ?
C13 N2 Re1 127.8(4) . . ?
C9 N2 Re1 114.7(4) . . ?
C18 N3 C14 117.2(5) . . ?
C22 S1 C19 92.1(3) . . ?
O2 C2 Re1 176.8(6) . . ?
O1 C1 Re1 178.8(6) . . ?
O3 C3 Re1 175.5(6) . . ?
N1 C4 C5 123.0(6) . . ?
C4 C5 C6 118.8(6) . . ?
C5 C6 C7 119.1(6) . . ?
C6 C7 C8 119.5(6) . . ?
N1 C8 C7 120.9(5) . . ?
N1 C8 C9 116.3(5) . . ?
C7 C8 C9 122.8(5) . . ?
N2 C9 C10 122.9(5) . . ?
N2 C9 C8 115.0(5) . . ?
C10 C9 C8 122.1(5) . . ?
C9 C10 C11 121.1(5) . . ?
C10 C11 C12 116.0(5) . . ?
C10 C11 C19 121.8(5) . . ?
C12 C11 C19 122.2(5) . . ?
C13 C12 C11 120.9(5) . . ?
N2 C13 C12 122.3(5) . . ?
N2 C13 C14 119.6(5) . . ?
C12 C13 C14 118.0(5) . . ?
N3 C14 C15 123.0(5) . . ?
N3 C14 C13 115.6(5) . . ?
C15 C14 C13 121.3(5) . . ?
C16 C15 C14 116.4(6) . . ?
C17 C16 C15 121.1(7) . . ?
C16 C17 C18 118.2(7) . . ?
N3 C18 C17 123.9(6) . . ?
C20 C19 C11 128.7(5) . . ?
C20 C19 S1 110.2(4) . . ?
C11 C19 S1 121.0(4) . . ?
C19 C20 C21 113.1(6) . . ?
C22 C21 C20 112.6(6) . . ?
C21 C22 S1 112.0(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
C7 H7 Cl1 0.93 2.65 3.559(6) 165.0 2_755
C12 H12 S1 0.93 2.71 3.108(6) 106.7 .

_refine_diff_density_max         1.286
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.144

_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_ren437f
_database_code_depnum_ccdc_archive 'CCDC 1423471'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 Cl N3 O5 Re S2'
_chemical_formula_sum            'C26 H19 Cl N3 O5 Re S2'
_chemical_formula_weight         739.21

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.0564(6)
_cell_length_b                   7.5422(3)
_cell_length_c                   24.6011(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.250(5)
_cell_angle_gamma                90
_cell_volume                     2695.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6054
_cell_measurement_theta_min      3.9320
_cell_measurement_theta_max      29.0100

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.805
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55444
_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            14216
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.433
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4742
_reflns_number_gt                3820
_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)+(0.0424P)²+2.6246P] 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         4742
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.79088(2) 0.96409(3) 0.50206(2) 0.03880(12) Uani 1 1 d . . . . .
N1 N 0.6649(3) 0.9565(6) 0.4343(2) 0.0352(12) Uani 1 1 d . . . . .
N2 N 0.6997(3) 0.7763(6) 0.5317(2) 0.0339(12) Uani 1 1 d . . . . .
N3 N 0.8419(4) 0.6805(8) 0.6641(3) 0.0567(17) Uani 1 1 d . . . . .
O1 O 0.9606(4) 0.9869(8) 0.6035(3) 0.083(2) Uani 1 1 d . . . . .
O2 O 0.8799(4) 1.2628(7) 0.4516(3) 0.0795(19) Uani 1 1 d . . . . .
O3 O 0.8882(4) 0.7044(9) 0.4427(3) 0.097(2) Uani 1 1 d . . . . .
S1 S 0.50816(11) 0.5265(2) 0.67056(8) 0.0424(4) Uani 1 1 d . . . . .
S2 S 0.26395(15) 0.3069(3) 0.70579(11) 0.0730(7) Uani 1 1 d . . . . .
Cl1 Cl 0.70931(10) 1.1795(2) 0.54882(8) 0.0464(4) Uani 1 1 d . . . . .
C1 C 0.8967(5) 0.9739(9) 0.5666(4) 0.0486(19) Uani 1 1 d . . . . .
C2 C 0.8470(5) 1.1507(10) 0.4702(3) 0.0517(19) Uani 1 1 d . . . . .
C3 C 0.8512(5) 0.7968(11) 0.4651(4) 0.056(2) Uani 1 1 d . . . . .
C4 C 0.6544(5) 1.0225(8) 0.3830(3) 0.0420(16) Uani 1 1 d . . . . .
H4 H 0.7059 1.0682 0.3737 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5720(5) 1.0266(9) 0.3434(3) 0.0461(17) Uani 1 1 d . . . . .
H5 H 0.5674 1.0735 0.3078 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4954(5) 0.9596(9) 0.3572(3) 0.0474(17) Uani 1 1 d . . . . .
H6 H 0.4378 0.9652 0.3316 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5054(4) 0.8851(9) 0.4089(3) 0.0420(16) Uani 1 1 d . . . . .
H7 H 0.4548 0.8357 0.4182 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5904(4) 0.8827(8) 0.4474(3) 0.0379(15) Uani 1 1 d . . . . .
C9 C 0.6081(4) 0.7929(8) 0.5025(3) 0.0322(14) Uani 1 1 d . . . . .
C10 C 0.5392(4) 0.7293(8) 0.5244(3) 0.0352(15) Uani 1 1 d . . . . .
H10 H 0.4781 0.7442 0.5042 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5585(4) 0.6444(7) 0.5755(3) 0.0345(15) Uani 1 1 d . . . . .
C12 C 0.6512(4) 0.6209(8) 0.6036(3) 0.0384(15) Uani 1 1 d . . . . .
H12 H 0.6675 0.5632 0.6382 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7189(4) 0.6842(8) 0.5796(3) 0.0378(15) Uani 1 1 d . . . . .
C14 C 0.8161(4) 0.6395(8) 0.6089(3) 0.0409(16) Uani 1 1 d . . . . .
C15 C 0.8718(5) 0.5510(9) 0.5822(4) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.8510 0.5238 0.5440 0.065 Uiso 1 1 calc R U . . .
C16 C 0.9600(6) 0.5021(12) 0.6127(6) 0.084(3) Uani 1 1 d . . . . .
H16 H 0.9995 0.4428 0.5955 0.101 Uiso 1 1 calc R U . . .
C17 C 0.9868(6) 0.5441(14) 0.6690(6) 0.095(4) Uani 1 1 d . . . . .
H17 H 1.0450 0.5128 0.6909 0.113 Uiso 1 1 calc R U . . .
C18 C 0.9268(5) 0.6325(13) 0.6925(5) 0.086(3) Uani 1 1 d . . . . .
H18 H 0.9462 0.6609 0.7305 0.103 Uiso 1 1 calc R U . . .
C19 C 0.4855(4) 0.5839(8) 0.6008(3) 0.0374(15) Uani 1 1 d . . . . .
C20 C 0.3933(4) 0.5657(8) 0.5739(3) 0.0418(16) Uani 1 1 d . . . . .
H20 H 0.3678 0.5878 0.5358 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3424(4) 0.5093(8) 0.6113(3) 0.0417(17) Uani 1 1 d . . . . .
H21 H 0.2791 0.4916 0.6001 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3930(4) 0.4829(8) 0.6649(3) 0.0397(16) Uani 1 1 d . . . . .
C23 C 0.3646(4) 0.4262(8) 0.7138(3) 0.0449(18) Uani 1 1 d . . . . .
C24 C 0.4087(5) 0.4665(10) 0.7712(3) 0.053(2) Uani 1 1 d . . . . .
H24 H 0.4624 0.5318 0.7843 0.064 Uiso 1 1 calc R U . . .
C25 C 0.3532(5) 0.3854(12) 0.8065(4) 0.065(2) Uani 1 1 d . . . . .
H25 H 0.3695 0.3914 0.8456 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2772(6) 0.3024(10) 0.7762(4) 0.069(2) Uani 1 1 d . . . . .
H26 H 0.2354 0.2472 0.7926 0.082 Uiso 1 1 calc R U . . .
O4 O 0.7337(7) 0.9117(13) 0.7204(5) 0.128(3) Uani 1 1 d G . . . .
H4A H 0.7590 0.8809 0.7541 0.192 Uiso 1 1 d G U . . .
H4B H 0.7604 0.8601 0.6983 0.192 Uiso 1 1 d G U . . .
O5A O 0.691(5) 0.724(4) 0.8086(14) 0.153(16) Uani 0.48(6) 1 d . . P A 1
O5B O 0.766(3) 0.738(2) 0.8188(8) 0.106(11) Uani 0.52(6) 1 d . . P A 2
H5AA H 0.6321 0.6942 0.7907 0.159 Uiso 0.48(6) 1 d R U P A 1
H5AB H 0.7126 0.6597 0.8383 0.159 Uiso 0.48(6) 1 d R U P A 1
H5BA H 0.7619 0.6254 0.8165 0.159 Uiso 0.52(6) 1 d R U P A 2
H5BB H 0.7639 0.7708 0.8515 0.159 Uiso 0.52(6) 1 d R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 1.912(7) . ?
Re1 C3 1.918(8) . ?
Re1 C1 1.932(9) . ?
Re1 N1 2.172(5) . ?
Re1 N2 2.224(5) . ?
Re1 Cl1 2.4927(16) . ?
N1 C4 1.325(9) . ?
N1 C8 1.364(7) . ?
N2 C13 1.333(8) . ?
N2 C9 1.383(7) . ?
N3 C18 1.335(10) . ?
N3 C14 1.345(9) . ?
O1 C1 1.140(10) . ?
O2 C2 1.136(8) . ?
O3 C3 1.121(9) . ?
S1 C19 1.714(7) . ?
S1 C22 1.734(6) . ?
S2 C26 1.691(10) . ?
S2 C23 1.729(6) . ?
C4 C5 1.362(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.362(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.474(9) . ?
C9 C10 1.376(7) . ?
C10 C11 1.371(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(8) . ?
C11 C19 1.472(8) . ?
C12 C13 1.390(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.490(8) . ?
C14 C15 1.368(9) . ?
C15 C16 1.393(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(15) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.379(9) . ?
C20 C21 1.409(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.352(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.443(10) . ?
C23 C24 1.428(11) . ?
C24 C25 1.484(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.345(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8498 . ?
O5A H5AA 0.9024 . ?
O5A H5AB 0.8642 . ?
O5B H5BA 0.8500 . ?
O5B H5BB 0.8501 . ?

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 88.5(3) . . ?
C2 Re1 C1 87.2(3) . . ?
C3 Re1 C1 91.4(3) . . ?
C2 Re1 N1 95.5(3) . . ?
C3 Re1 N1 92.6(3) . . ?
C1 Re1 N1 175.3(2) . . ?
C2 Re1 N2 168.6(2) . . ?
C3 Re1 N2 98.4(2) . . ?
C1 Re1 N2 101.7(2) . . ?
N1 Re1 N2 75.24(19) . . ?
C2 Re1 Cl1 91.9(2) . . ?
C3 Re1 Cl1 178.8(2) . . ?
C1 Re1 Cl1 89.8(2) . . ?
N1 Re1 Cl1 86.25(13) . . ?
N2 Re1 Cl1 80.93(12) . . ?
C4 N1 C8 118.6(6) . . ?
C4 N1 Re1 125.6(4) . . ?
C8 N1 Re1 115.8(4) . . ?
C13 N2 C9 117.5(5) . . ?
C13 N2 Re1 127.8(4) . . ?
C9 N2 Re1 112.9(4) . . ?
C18 N3 C14 116.6(7) . . ?
C19 S1 C22 92.1(3) . . ?
C26 S2 C23 91.8(4) . . ?
O1 C1 Re1 176.6(7) . . ?
O2 C2 Re1 179.2(7) . . ?
O3 C3 Re1 177.3(7) . . ?
N1 C4 C5 123.2(6) . . ?
N1 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C6 118.4(7) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 119.2(7) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.1(6) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
N1 C8 C7 120.3(6) . . ?
N1 C8 C9 116.4(5) . . ?
C7 C8 C9 123.2(5) . . ?
C10 C9 N2 121.1(6) . . ?
C10 C9 C8 123.2(5) . . ?
N2 C9 C8 115.7(5) . . ?
C11 C10 C9 121.4(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 117.2(5) . . ?
C10 C11 C19 122.0(5) . . ?
C12 C11 C19 120.7(6) . . ?
C13 C12 C11 119.7(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N2 C13 C12 122.8(5) . . ?
N2 C13 C14 120.2(5) . . ?
C12 C13 C14 117.0(6) . . ?
N3 C14 C15 123.1(6) . . ?
N3 C14 C13 115.0(6) . . ?
C15 C14 C13 121.7(7) . . ?
C14 C15 C16 119.2(9) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 117.9(9) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C18 C17 C16 119.1(9) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N3 C18 C17 124.0(11) . . ?
N3 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
C20 C19 C11 126.7(6) . . ?
C20 C19 S1 111.4(5) . . ?
C11 C19 S1 121.9(5) . . ?
C19 C20 C21 111.6(7) . . ?
C19 C20 H20 124.2 . . ?
C21 C20 H20 124.2 . . ?
C22 C21 C20 114.6(6) . . ?
C22 C21 H21 122.7 . . ?
C20 C21 H21 122.7 . . ?
C21 C22 C23 129.9(6) . . ?
C21 C22 S1 110.2(5) . . ?
C23 C22 S1 119.9(6) . . ?
C24 C23 C22 126.9(6) . . ?
C24 C23 S2 112.8(5) . . ?
C22 C23 S2 120.2(6) . . ?
C23 C24 C25 107.7(7) . . ?
C23 C24 H24 126.1 . . ?
C25 C24 H24 126.1 . . ?
C26 C25 C24 113.3(8) . . ?
C26 C25 H25 123.3 . . ?
C24 C25 H25 123.3 . . ?
C25 C26 S2 114.3(6) . . ?
C25 C26 H26 122.8 . . ?
S2 C26 H26 122.8 . . ?
H4A O4 H4B 109.5 . . ?
H5AA O5A H5AB 112.5 . . ?
H5BA O5B H5BB 109.5 . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.141

_shelxl_version_number           2014/6



