# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_08br1
_database_code_depnum_ccdc_archive 'CCDC 2008126'
loop_
_audit_author_name
_audit_author_address
'Marek M. Kubicki'
;The University of Bourgogne, Dijon
France
;
# Added during the CSD deposition process: Friday 05 June 2020 08:37 AM
# end Validation Reply Form


_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_08br1               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        45% Check
RESPONSE: low quality of the crystal
;
_vrf_PLAT340_08br1               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0047 Ang.
RESPONSE: low quality of the crystal
;
_vrf_PLAT790_08br1               
;
PROBLEM: Centre of Gravity not Within Unit Cell: Resd.  #          1 Note
RESPONSE: automatically taken from solution given by direct method applied
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H25 N S2'
_chemical_formula_sum            'C35 H25 N S2'
_chemical_formula_weight         523.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_hall  '-P 2ybc'

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

_cell_length_a                   20.4381(7)
_cell_length_b                   5.9114(2)
_cell_length_c                   28.7530(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 130.941(2)
_cell_angle_gamma                90.00
_cell_volume                     2624.11(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    9395
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      115(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10402
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1819
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.56
_reflns_number_total             5999
_reflns_number_gt                2679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD supergui'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo & Scalpack (Otwinowski & Minor, 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5999
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.25907(17) -0.0808(4) -0.43522(12) 0.0209(7) Uani 1 1 d . . .
C2 C -0.26553(18) -0.2751(4) -0.41185(13) 0.0257(7) Uani 1 1 d . . .
H2 H -0.2263 -0.3963 -0.3986 0.031 Uiso 1 1 calc R . .
C3 C -0.32901(19) -0.2943(5) -0.40755(13) 0.0301(8) Uani 1 1 d . . .
H3 H -0.3327 -0.4282 -0.3911 0.036 Uiso 1 1 calc R . .
C4 C -0.38682(19) -0.1202(5) -0.42699(13) 0.0311(8) Uani 1 1 d . . .
H4 H -0.4300 -0.1335 -0.4237 0.037 Uiso 1 1 calc R . .
C5 C -0.38166(19) 0.0730(5) -0.45119(13) 0.0299(8) Uani 1 1 d . . .
H5 H -0.4217 0.1927 -0.4650 0.036 Uiso 1 1 calc R . .
C6 C -0.31834(18) 0.0934(4) -0.45549(13) 0.0263(7) Uani 1 1 d . . .
H6 H -0.3152 0.2269 -0.4724 0.032 Uiso 1 1 calc R . .
C7 C -0.19047(18) -0.0459(4) -0.43938(13) 0.0230(7) Uani 1 1 d . . .
C8 C -0.12766(18) 0.1397(4) -0.40148(14) 0.0220(7) Uani 1 1 d . . .
C9 C -0.10428(18) 0.2004(4) -0.34569(13) 0.0259(7) Uani 1 1 d . . .
H9 H -0.1281 0.1214 -0.3310 0.031 Uiso 1 1 calc R . .
C10 C -0.04587(18) 0.3771(5) -0.31097(14) 0.0298(8) Uani 1 1 d . . .
H10 H -0.0291 0.4161 -0.2724 0.036 Uiso 1 1 calc R . .
C11 C -0.01263(18) 0.4945(5) -0.33276(14) 0.0297(8) Uani 1 1 d . . .
H11 H 0.0260 0.6172 -0.3097 0.036 Uiso 1 1 calc R . .
C12 C -0.03517(18) 0.4347(5) -0.38800(14) 0.0303(8) Uani 1 1 d . . .
H12 H -0.0123 0.5171 -0.4029 0.036 Uiso 1 1 calc R . .
C13 C -0.09081(18) 0.2557(4) -0.42185(14) 0.0267(7) Uani 1 1 d . . .
H13 H -0.1041 0.2113 -0.4590 0.032 Uiso 1 1 calc R . .
C14 C -0.23786(18) -0.3332(4) -0.51162(13) 0.0261(7) Uani 1 1 d . . .
H14 H -0.2796 -0.3864 -0.5094 0.031 Uiso 1 1 calc R . .
C15 C -0.23056(18) -0.4297(4) -0.55050(13) 0.0267(7) Uani 1 1 d . . .
C16 C -0.34354(17) -0.6421(4) -0.66358(13) 0.0228(7) Uani 1 1 d . . .
C17 C -0.39331(18) -0.4426(4) -0.69108(14) 0.0260(7) Uani 1 1 d . . .
H17 H -0.3905 -0.3301 -0.6662 0.031 Uiso 1 1 calc R . .
C18 C -0.44505(18) -0.4109(5) -0.75270(15) 0.0292(8) Uani 1 1 d . . .
H18 H -0.4778 -0.2754 -0.7704 0.035 Uiso 1 1 calc R . .
C19 C -0.45133(18) -0.5752(4) -0.79131(14) 0.0255(7) Uani 1 1 d . . .
C20 C -0.50677(19) -0.5507(5) -0.85611(15) 0.0315(8) Uani 1 1 d . . .
H20 H -0.5409 -0.4178 -0.8750 0.038 Uiso 1 1 calc R . .
C21 C -0.51200(19) -0.7134(5) -0.89161(15) 0.0344(8) Uani 1 1 d . . .
H21 H -0.5500 -0.6943 -0.9350 0.041 Uiso 1 1 calc R . .
C22 C -0.4612(2) -0.9112(5) -0.86446(15) 0.0344(8) Uani 1 1 d . . .
H22 H -0.4647 -1.0242 -0.8895 0.041 Uiso 1 1 calc R . .
C23 C -0.40702(19) -0.9402(5) -0.80211(14) 0.0294(8) Uani 1 1 d . . .
H23 H -0.3728 -1.0734 -0.7843 0.035 Uiso 1 1 calc R . .
C24 C -0.40091(18) -0.7766(4) -0.76374(14) 0.0219(7) Uani 1 1 d . . .
C25 C -0.34713(18) -0.8052(4) -0.69924(14) 0.0243(7) Uani 1 1 d . . .
H25 H -0.3132 -0.9385 -0.6804 0.029 Uiso 1 1 calc R . .
C26 C -0.15183(19) -0.4989(4) -0.60015(14) 0.0257(7) Uani 1 1 d . . .
C27 C -0.10095(19) -0.6956(5) -0.56996(14) 0.0312(8) Uani 1 1 d . . .
H27 H -0.0726 -0.7211 -0.5279 0.037 Uiso 1 1 calc R . .
C28 C -0.09268(18) -0.8482(5) -0.60128(14) 0.0294(8) Uani 1 1 d . . .
H28 H -0.0582 -0.9793 -0.5805 0.035 Uiso 1 1 calc R . .
C29 C -0.13415(18) -0.8163(4) -0.66393(14) 0.0230(7) Uani 1 1 d . . .
C30 C -0.12879(19) -0.9762(5) -0.69820(15) 0.0309(8) Uani 1 1 d . . .
H30 H -0.0962 -1.1111 -0.6789 0.037 Uiso 1 1 calc R . .
C31 C -0.1700(2) -0.9374(5) -0.75858(15) 0.0341(8) Uani 1 1 d . . .
H31 H -0.1661 -1.0456 -0.7811 0.041 Uiso 1 1 calc R . .
C32 C -0.21822(19) -0.7384(5) -0.78770(15) 0.0360(8) Uani 1 1 d . . .
H32 H -0.2467 -0.7133 -0.8298 0.043 Uiso 1 1 calc R . .
C33 C -0.22461(18) -0.5810(5) -0.75629(14) 0.0300(8) Uani 1 1 d . . .
H33 H -0.2572 -0.4470 -0.7766 0.036 Uiso 1 1 calc R . .
C34 C -0.18355(18) -0.6148(4) -0.69414(14) 0.0244(7) Uani 1 1 d . . .
C35 C -0.19036(18) -0.4588(5) -0.66000(14) 0.0279(8) Uani 1 1 d . . .
H35 H -0.2225 -0.3233 -0.6792 0.033 Uiso 1 1 calc R . .
N1 N -0.18333(14) -0.1545(4) -0.47481(11) 0.0250(6) Uani 1 1 d . . .
S1 S -0.28133(5) -0.69140(11) -0.58391(4) 0.0275(2) Uani 1 1 d . . .
S2 S -0.16311(6) -0.29558(12) -0.56042(4) 0.0401(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.380(3) . ?
C1 C6 1.394(3) . ?
C1 C7 1.497(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.291(3) . ?
C7 C8 1.485(4) . ?
C8 C9 1.388(4) . ?
C8 C13 1.399(3) . ?
C9 C10 1.397(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.347(4) . ?
C14 N1 1.390(3) . ?
C14 H14 0.9500 . ?
C15 S1 1.757(3) . ?
C15 S2 1.768(3) . ?
C16 C25 1.374(3) . ?
C16 C17 1.413(3) . ?
C16 S1 1.770(3) . ?
C17 C18 1.355(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.416(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(4) . ?
C19 C24 1.428(4) . ?
C20 C21 1.355(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(4) . ?
C25 H25 0.9500 . ?
C26 C35 1.364(4) . ?
C26 C27 1.416(4) . ?
C26 S2 1.774(3) . ?
C27 C28 1.361(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.413(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.420(4) . ?
C29 C34 1.429(4) . ?
C30 C31 1.364(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.361(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.419(4) . ?
C35 H35 0.9500 . ?

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 C1 C6 119.0(3) . . ?
C2 C1 C7 123.2(2) . . ?
C6 C1 C7 117.8(2) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
N1 C7 C8 117.1(2) . . ?
N1 C7 C1 126.2(2) . . ?
C8 C7 C1 116.6(2) . . ?
C9 C8 C13 119.0(2) . . ?
C9 C8 C7 121.1(3) . . ?
C13 C8 C7 119.9(3) . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 N1 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
N1 C14 H14 120.5 . . ?
C14 C15 S1 118.7(2) . . ?
C14 C15 S2 117.8(2) . . ?
S1 C15 S2 123.38(17) . . ?
C25 C16 C17 120.1(3) . . ?
C25 C16 S1 119.5(2) . . ?
C17 C16 S1 120.3(2) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 123.0(3) . . ?
C18 C19 C24 118.4(3) . . ?
C20 C19 C24 118.6(3) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 122.5(3) . . ?
C23 C24 C19 118.4(3) . . ?
C25 C24 C19 119.0(3) . . ?
C16 C25 C24 120.6(2) . . ?
C16 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C35 C26 C27 120.1(3) . . ?
C35 C26 S2 118.9(2) . . ?
C27 C26 S2 121.0(2) . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 122.8(3) . . ?
C28 C29 C34 118.7(3) . . ?
C30 C29 C34 118.5(3) . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 122.7(3) . . ?
C33 C34 C29 119.1(3) . . ?
C35 C34 C29 118.1(3) . . ?
C26 C35 C34 121.5(3) . . ?
C26 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C7 N1 C14 122.0(2) . . ?
C15 S1 C16 103.23(13) . . ?
C15 S2 C26 104.13(13) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.070
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_r81
_database_code_depnum_ccdc_archive 'CCDC 2008130'
loop_
_audit_author_name
_audit_author_address
'Marek M. Kubicki'
;The University of Bourgogne, Dijon
France
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT057_r81                 
;
PROBLEM: Correction for Absorption Required   RT(exp) ...       1.12 Do !
RESPONSE: the absorption correction has not been applied when data were collected in 2006 and we can not do it now
;
_vrf_PLAT220_r81                 
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        3.5 Ratio
RESPONSE: Some imperfections in diffraction data
;
# Added during the CSD deposition process: Friday 05 June 2020 08:37 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H29 Br N O3 Re S2'
_chemical_formula_weight         733.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2900 2.4600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0180 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_hall  '-P 2ybc'

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

_cell_length_a                   9.6675(2)
_cell_length_b                   23.3392(4)
_cell_length_c                   12.9169(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.1467(9)
_cell_angle_gamma                90.00
_cell_volume                     2718.20(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5557
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    6.121
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11126
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6195
_reflns_number_gt                5118
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD supergui'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo & Scalpack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0260P)²+1.5474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6195
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re 0.437641(15) 0.347559(6) 0.805525(11) 0.01307(5) Uani 1 1 d . . .
Br Br 0.20321(4) 0.407354(18) 0.79432(3) 0.02248(10) Uani 1 1 d . . .
S1 S 0.40953(10) 0.40729(4) 0.44014(7) 0.0148(2) Uani 1 1 d . . .
S2 S 0.53639(10) 0.44428(4) 0.79399(7) 0.0151(2) Uani 1 1 d . . .
N N 0.3535(3) 0.36228(12) 0.6201(2) 0.0116(6) Uani 1 1 d . . .
O1 O 0.5612(4) 0.34238(13) 1.0590(2) 0.0354(8) Uani 1 1 d . . .
O2 O 0.2664(3) 0.23970(12) 0.8266(2) 0.0230(6) Uani 1 1 d . . .
O3 O 0.6953(3) 0.27240(13) 0.8001(2) 0.0309(7) Uani 1 1 d . . .
C1 C 0.2217(4) 0.34386(15) 0.5543(3) 0.0137(8) Uani 1 1 d . . .
C2 C 0.4256(4) 0.40648(15) 0.5819(3) 0.0124(8) Uani 1 1 d . . .
C3 C 0.5151(4) 0.44415(17) 0.6535(3) 0.0157(8) Uani 1 1 d . . .
C4 C 0.5136(4) 0.34492(17) 0.9632(3) 0.0236(9) Uani 1 1 d . . .
C5 C 0.3281(4) 0.27884(18) 0.8132(3) 0.0177(8) Uani 1 1 d . . .
C6 C 0.6012(4) 0.30171(18) 0.8027(3) 0.0213(9) Uani 1 1 d . . .
C7 C 0.1703(4) 0.28631(16) 0.5731(3) 0.0138(8) Uani 1 1 d . . .
C8 C 0.0310(4) 0.27843(18) 0.5799(3) 0.0218(9) Uani 1 1 d . . .
H8 H -0.0288 0.3099 0.5785 0.026 Uiso 1 1 calc R . .
C9 C -0.0178(4) 0.22389(18) 0.5888(3) 0.0271(10) Uani 1 1 d . . .
H9 H -0.1096 0.2186 0.5954 0.033 Uiso 1 1 calc R . .
C10 C 0.0684(5) 0.17699(18) 0.5879(3) 0.0258(10) Uani 1 1 d . . .
H10 H 0.0342 0.1403 0.5935 0.031 Uiso 1 1 calc R . .
C11 C 0.2057(5) 0.18422(17) 0.5787(3) 0.0230(9) Uani 1 1 d . . .
H11 H 0.2625 0.1525 0.5762 0.028 Uiso 1 1 calc R . .
C12 C 0.2582(4) 0.23931(16) 0.5732(3) 0.0169(8) Uani 1 1 d . . .
H12 H 0.3517 0.2445 0.5696 0.020 Uiso 1 1 calc R . .
C13 C 0.1188(4) 0.37686(16) 0.4599(3) 0.0135(8) Uani 1 1 d . . .
C14 C 0.0200(4) 0.34867(16) 0.3666(3) 0.0163(8) Uani 1 1 d . . .
H14 H 0.0221 0.3089 0.3617 0.020 Uiso 1 1 calc R . .
C15 C -0.0805(4) 0.38003(18) 0.2820(3) 0.0190(9) Uani 1 1 d . . .
H15 H -0.1458 0.3613 0.2201 0.023 Uiso 1 1 calc R . .
C16 C -0.0847(4) 0.43868(18) 0.2886(3) 0.0185(9) Uani 1 1 d . . .
H16 H -0.1526 0.4594 0.2310 0.022 Uiso 1 1 calc R . .
C17 C 0.0112(4) 0.46716(17) 0.3801(3) 0.0177(8) Uani 1 1 d . . .
H17 H 0.0085 0.5069 0.3838 0.021 Uiso 1 1 calc R . .
C18 C 0.1109(4) 0.43649(16) 0.4658(3) 0.0147(8) Uani 1 1 d . . .
H18 H 0.1736 0.4557 0.5282 0.018 Uiso 1 1 calc R . .
C19 C 0.5876(4) 0.37517(17) 0.4436(3) 0.0157(8) Uani 1 1 d . . .
C20 C 0.6167(4) 0.31922(17) 0.5087(3) 0.0212(9) Uani 1 1 d . . .
H201 H 0.5334 0.2940 0.4776 0.028 Uiso 1 1 calc R . .
H202 H 0.6309 0.3270 0.5849 0.028 Uiso 1 1 calc R . .
H203 H 0.7041 0.3014 0.5047 0.028 Uiso 1 1 calc R . .
C21 C 0.5556(4) 0.36426(19) 0.3200(3) 0.0230(9) Uani 1 1 d . . .
H211 H 0.4744 0.3379 0.2917 0.030 Uiso 1 1 calc R . .
H212 H 0.6421 0.3483 0.3110 0.030 Uiso 1 1 calc R . .
H213 H 0.5304 0.3998 0.2800 0.030 Uiso 1 1 calc R . .
C22 C 0.7162(4) 0.41686(17) 0.4899(3) 0.0215(9) Uani 1 1 d . . .
H221 H 0.7353 0.4234 0.5672 0.028 Uiso 1 1 calc R . .
H222 H 0.6913 0.4525 0.4504 0.028 Uiso 1 1 calc R . .
H223 H 0.8030 0.4010 0.4812 0.028 Uiso 1 1 calc R . .
C23 C 0.7401(4) 0.45869(18) 0.8673(3) 0.0214(9) Uani 1 1 d . . .
C24 C 0.8354(4) 0.4139(2) 0.8398(4) 0.0340(11) Uani 1 1 d . . .
H241 H 0.8126 0.3768 0.8611 0.044 Uiso 1 1 calc R . .
H242 H 0.9382 0.4224 0.8794 0.044 Uiso 1 1 calc R . .
H243 H 0.8157 0.4144 0.7614 0.044 Uiso 1 1 calc R . .
C25 C 0.7604(4) 0.4564(2) 0.9897(3) 0.0344(11) Uani 1 1 d . . .
H251 H 0.7000 0.4853 1.0053 0.045 Uiso 1 1 calc R . .
H252 H 0.8626 0.4632 1.0341 0.045 Uiso 1 1 calc R . .
H253 H 0.7313 0.4194 1.0070 0.045 Uiso 1 1 calc R . .
C26 C 0.7689(5) 0.5182(2) 0.8342(4) 0.0436(14) Uani 1 1 d . . .
H261 H 0.7072 0.5452 0.8535 0.057 Uiso 1 1 calc R . .
H262 H 0.7467 0.5195 0.7555 0.057 Uiso 1 1 calc R . .
H263 H 0.8713 0.5280 0.8725 0.057 Uiso 1 1 calc R . .
H3 H 0.558(4) 0.4756(17) 0.629(3) 0.022(11) 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
Re C4 1.900(4) . ?
Re C6 1.921(4) . ?
Re C5 1.944(4) . ?
Re N 2.260(3) . ?
Re S2 2.4763(10) . ?
Re Br 2.6208(4) . ?
S1 C2 1.781(3) . ?
S1 C19 1.863(4) . ?
S2 C3 1.752(4) . ?
S2 C23 1.882(4) . ?
N C1 1.323(5) . ?
N C2 1.429(4) . ?
O1 C4 1.156(5) . ?
O2 C5 1.138(4) . ?
O3 C6 1.148(5) . ?
C1 C13 1.481(5) . ?
C1 C7 1.482(5) . ?
C2 C3 1.341(5) . ?
C3 H3 0.95(4) . ?
C7 C12 1.387(5) . ?
C7 C8 1.394(5) . ?
C8 C9 1.376(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.397(5) . ?
C13 C14 1.403(5) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.523(5) . ?
C19 C22 1.521(5) . ?
C19 C21 1.534(5) . ?
C20 H201 0.9600 . ?
C20 H202 0.9600 . ?
C20 H203 0.9600 . ?
C21 H211 0.9600 . ?
C21 H212 0.9600 . ?
C21 H213 0.9600 . ?
C22 H221 0.9600 . ?
C22 H222 0.9600 . ?
C22 H223 0.9600 . ?
C23 C26 1.509(6) . ?
C23 C24 1.517(6) . ?
C23 C25 1.523(5) . ?
C24 H241 0.9600 . ?
C24 H242 0.9600 . ?
C24 H243 0.9600 . ?
C25 H251 0.9600 . ?
C25 H252 0.9600 . ?
C25 H253 0.9600 . ?
C26 H261 0.9600 . ?
C26 H262 0.9600 . ?
C26 H263 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
C4 Re C6 89.97(17) . . ?
C4 Re C5 85.73(16) . . ?
C6 Re C5 90.51(15) . . ?
C4 Re N 172.99(14) . . ?
C6 Re N 92.79(13) . . ?
C5 Re N 100.67(13) . . ?
C4 Re S2 94.91(12) . . ?
C6 Re S2 99.72(12) . . ?
C5 Re S2 169.75(11) . . ?
N Re S2 78.28(8) . . ?
C4 Re Br 93.94(13) . . ?
C6 Re Br 175.71(12) . . ?
C5 Re Br 88.04(11) . . ?
N Re Br 83.52(7) . . ?
S2 Re Br 81.70(2) . . ?
C2 S1 C19 103.51(16) . . ?
C3 S2 C23 103.40(18) . . ?
C3 S2 Re 99.04(14) . . ?
C23 S2 Re 119.26(13) . . ?
C1 N C2 119.3(3) . . ?
C1 N Re 121.7(2) . . ?
C2 N Re 116.2(2) . . ?
N C1 C13 124.4(3) . . ?
N C1 C7 119.4(3) . . ?
C13 C1 C7 116.2(3) . . ?
C3 C2 N 120.6(3) . . ?
C3 C2 S1 119.8(3) . . ?
N C2 S1 119.4(3) . . ?
C2 C3 S2 121.4(3) . . ?
C2 C3 H3 122(2) . . ?
S2 C3 H3 116(2) . . ?
O1 C4 Re 178.7(4) . . ?
O2 C5 Re 174.4(3) . . ?
O3 C6 Re 177.2(3) . . ?
C12 C7 C8 120.1(4) . . ?
C12 C7 C1 118.4(3) . . ?
C8 C7 C1 121.2(3) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 119.7(4) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 C1 120.4(3) . . ?
C14 C13 C1 120.7(3) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C22 111.7(3) . . ?
C20 C19 C21 111.1(3) . . ?
C22 C19 C21 110.1(3) . . ?
C20 C19 S1 110.1(2) . . ?
C22 C19 S1 111.7(3) . . ?
C21 C19 S1 101.8(2) . . ?
C19 C20 H201 109.5 . . ?
C19 C20 H202 109.5 . . ?
H201 C20 H202 109.5 . . ?
C19 C20 H203 109.5 . . ?
H201 C20 H203 109.5 . . ?
H202 C20 H203 109.5 . . ?
C19 C21 H211 109.5 . . ?
C19 C21 H212 109.5 . . ?
H211 C21 H212 109.5 . . ?
C19 C21 H213 109.5 . . ?
H211 C21 H213 109.5 . . ?
H212 C21 H213 109.5 . . ?
C19 C22 H221 109.5 . . ?
C19 C22 H222 109.5 . . ?
H221 C22 H222 109.5 . . ?
C19 C22 H223 109.5 . . ?
H221 C22 H223 109.5 . . ?
H222 C22 H223 109.5 . . ?
C26 C23 C24 112.2(4) . . ?
C26 C23 C25 111.0(4) . . ?
C24 C23 C25 111.0(3) . . ?
C26 C23 S2 106.8(3) . . ?
C24 C23 S2 111.9(3) . . ?
C25 C23 S2 103.6(3) . . ?
C23 C24 H241 109.5 . . ?
C23 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
C23 C24 H243 109.5 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
C23 C25 H251 109.5 . . ?
C23 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
C23 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
C23 C26 H261 109.5 . . ?
C23 C26 H262 109.5 . . ?
H261 C26 H262 109.5 . . ?
C23 C26 H263 109.5 . . ?
H261 C26 H263 109.5 . . ?
H262 C26 H263 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.152
####################################################################### 
# 
# 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_ReSPhi1b
_database_code_depnum_ccdc_archive 'CCDC 2008132'
loop_
_audit_author_name
_audit_author_address
'Marek M. Kubicki'
;The University of Bourgogne, Dijon
France
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT057_ReSPhi1b            
;
PROBLEM: Correction for Absorption Required   RT(exp) ...       1.27 Do !
RESPONSE: the absorption correction has not been applied when data were collected in 2005 and we can not do it now
;
_vrf_PLAT601_ReSPhi1b            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        103 Ang**3
RESPONSE: heptane (used during crystallization) molecules are present in the crystal and are highly disordered over symmetru centers. We were not able to modelise this disorder and the SQUEEZE utility was applied
;
_vrf_PLAT029_ReSPhi1b            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.978 Why?
RESPONSE: low quality of the crystal
;
_vrf_PLAT342_ReSPhi1b            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00844 Ang.
RESPONSE: llow quality of the crystal
;
# Added during the CSD deposition process: Friday 05 June 2020 08:37 AM
# end Validation Reply Form


_audit_creation_date             2009-10-13T17:04:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H21 Br N O3 Re S2'
_chemical_formula_sum            'C30 H21 Br N O3 Re S2'
_chemical_formula_weight         773.71

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7007(4)
_cell_length_b                   10.9549(4)
_cell_length_c                   12.8192(6)
_cell_angle_alpha                83.524(2)
_cell_angle_beta                 80.524(2)
_cell_angle_gamma                87.817(2)
_cell_volume                     1472.48(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    4737
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      115(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_number            9335
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_reflns_number_total             6679
_reflns_number_gt                5708
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0536P)²+3.3972P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6679
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.16

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.29 2.46 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.018 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re 0.168161(18) 0.317391(19) 0.261999(15) 0.02311(8) Uani 1 1 d . . .
Br Br 0.36370(5) 0.16412(5) 0.24275(4) 0.02901(13) Uani 1 1 d . . .
S1 S 0.05478(12) 0.12372(12) 0.31269(10) 0.0253(3) Uani 1 1 d . . .
S2 S -0.00710(14) -0.06741(13) 0.17685(11) 0.0353(3) Uani 1 1 d . . .
N N 0.1562(4) 0.2654(4) 0.0988(3) 0.0217(8) Uani 1 1 d . . .
O1 O 0.3530(4) 0.5312(4) 0.1927(3) 0.0355(9) Uani 1 1 d . . .
O2 O -0.0662(4) 0.4863(4) 0.2894(3) 0.0393(10) Uani 1 1 d . . .
O3 O 0.2162(4) 0.3475(5) 0.4871(3) 0.0457(11) Uani 1 1 d . . .
C1 C 0.2817(5) 0.4546(5) 0.2159(4) 0.0308(12) Uani 1 1 d . . .
C2 C 0.0209(6) 0.4231(6) 0.2777(5) 0.0346(13) Uani 1 1 d . . .
C3 C 0.1955(5) 0.3367(5) 0.4032(4) 0.0318(12) Uani 1 1 d . . .
C4 C 0.2186(5) 0.3175(5) 0.0081(4) 0.0250(10) Uani 1 1 d . . .
C5 C 0.1112(5) 0.1465(5) 0.0971(4) 0.0257(11) Uani 1 1 d . . .
H5 H 0.1176 0.1158 0.0316 0.033 Uiso 1 1 calc R . .
C6 C 0.0599(5) 0.0755(5) 0.1840(4) 0.0264(11) Uani 1 1 d . . .
C7 C 0.2745(5) 0.2462(5) -0.0795(4) 0.0262(11) Uani 1 1 d . . .
C8 C 0.3451(5) 0.1398(5) -0.0573(5) 0.0334(12) Uani 1 1 d . . .
H8 H 0.3529 0.1125 0.0128 0.043 Uiso 1 1 calc R . .
C9 C 0.4038(6) 0.0743(6) -0.1387(5) 0.0402(14) Uani 1 1 d . . .
H9 H 0.453 0.0047 -0.124 0.052 Uiso 1 1 calc R . .
C10 C 0.3882(6) 0.1138(6) -0.2429(5) 0.0422(15) Uani 1 1 d . . .
H10 H 0.4246 0.0684 -0.2976 0.055 Uiso 1 1 calc R . .
C11 C 0.3209(5) 0.2175(6) -0.2655(4) 0.0384(14) Uani 1 1 d . . .
H11 H 0.3121 0.243 -0.3356 0.05 Uiso 1 1 calc R . .
C12 C 0.2645(5) 0.2869(5) -0.1849(4) 0.0308(12) Uani 1 1 d . . .
H12 H 0.2206 0.3595 -0.2013 0.04 Uiso 1 1 calc R . .
C13 C 0.2393(5) 0.4514(5) -0.0056(4) 0.0254(10) Uani 1 1 d . . .
C14 C 0.3527(5) 0.4989(5) -0.0614(4) 0.0318(12) Uani 1 1 d . . .
H14 H 0.4162 0.4464 -0.0904 0.041 Uiso 1 1 calc R . .
C15 C 0.3712(6) 0.6255(6) -0.0739(5) 0.0398(14) Uani 1 1 d . . .
H15 H 0.4484 0.6573 -0.1082 0.052 Uiso 1 1 calc R . .
C16 C 0.2749(6) 0.7033(6) -0.0353(5) 0.0423(15) Uani 1 1 d . . .
H16 H 0.287 0.7877 -0.0454 0.055 Uiso 1 1 calc R . .
C17 C 0.1598(6) 0.6577(5) 0.0187(5) 0.0390(14) Uani 1 1 d . . .
H17 H 0.0953 0.7109 0.0447 0.051 Uiso 1 1 calc R . .
C18 C 0.1424(5) 0.5311(5) 0.0334(4) 0.0296(11) Uani 1 1 d . . .
H18 H 0.0658 0.4996 0.0694 0.038 Uiso 1 1 calc R . .
C19 C -0.1141(5) 0.1314(5) 0.3549(4) 0.0256(10) Uani 1 1 d . . .
C20 C -0.1631(6) 0.0594(6) 0.4454(5) 0.0367(13) Uani 1 1 d . . .
H20 H -0.1094 0.0101 0.4831 0.048 Uiso 1 1 calc R . .
C21 C -0.2927(5) 0.0598(6) 0.4813(4) 0.0379(14) Uani 1 1 d . . .
H21 H -0.3263 0.0122 0.5436 0.049 Uiso 1 1 calc R . .
C22 C -0.3707(5) 0.1313(6) 0.4236(5) 0.0369(13) Uani 1 1 d . . .
H22 H -0.4577 0.1317 0.4469 0.048 Uiso 1 1 calc R . .
C23 C -0.3220(6) 0.2018(6) 0.3324(5) 0.0381(13) Uani 1 1 d . . .
H23 H -0.3763 0.2486 0.2934 0.05 Uiso 1 1 calc R . .
C24 C -0.1936(5) 0.2044(5) 0.2976(4) 0.0317(12) Uani 1 1 d . . .
H24 H -0.1604 0.2543 0.2365 0.041 Uiso 1 1 calc R . .
C25 C 0.0829(5) -0.1637(5) 0.2593(4) 0.0327(12) Uani 1 1 d . . .
C26 C 0.0193(6) -0.2426(5) 0.3425(5) 0.0359(13) Uani 1 1 d . . .
H26 H -0.0688 -0.2423 0.3548 0.047 Uiso 1 1 calc R . .
C27 C 0.0855(7) -0.3212(6) 0.4069(5) 0.0451(15) Uani 1 1 d . . .
H27 H 0.0426 -0.3769 0.4595 0.059 Uiso 1 1 calc R . .
C28 C 0.2178(7) -0.3162(6) 0.3922(6) 0.0490(16) Uani 1 1 d . . .
H28 H 0.2626 -0.3658 0.4376 0.064 Uiso 1 1 calc R . .
C29 C 0.2820(7) -0.2381(6) 0.3109(6) 0.0497(17) Uani 1 1 d . . .
H29 H 0.3701 -0.2371 0.3002 0.065 Uiso 1 1 calc R . .
C30 C 0.2157(6) -0.1611(6) 0.2450(5) 0.0430(15) Uani 1 1 d . . .
H30 H 0.2594 -0.1075 0.191 0.056 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Re C2 1.916(6) . ?
Re C3 1.916(6) . ?
Re C1 1.946(6) . ?
Re N 2.254(4) . ?
Re S1 2.4538(13) . ?
Re Br 2.6295(6) . ?
S1 C6 1.780(5) . ?
S1 C19 1.801(5) . ?
S2 C6 1.764(5) . ?
S2 C25 1.779(6) . ?
N C4 1.321(6) . ?
N C5 1.409(6) . ?
O1 C1 1.136(7) . ?
O2 C2 1.140(7) . ?
O3 C3 1.154(7) . ?
C4 C7 1.473(7) . ?
C4 C13 1.478(7) . ?
C5 C6 1.337(7) . ?
C5 H5 0.93 . ?
C7 C8 1.393(8) . ?
C7 C12 1.394(7) . ?
C8 C9 1.385(8) . ?
C8 H8 0.93 . ?
C9 C10 1.391(9) . ?
C9 H9 0.93 . ?
C10 C11 1.351(9) . ?
C10 H10 0.93 . ?
C11 C12 1.394(8) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 C14 1.391(7) . ?
C13 C18 1.395(7) . ?
C14 C15 1.397(8) . ?
C14 H14 0.93 . ?
C15 C16 1.375(9) . ?
C15 H15 0.93 . ?
C16 C17 1.391(9) . ?
C16 H16 0.93 . ?
C17 C18 1.394(8) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C20 1.367(7) . ?
C19 C24 1.387(7) . ?
C20 C21 1.387(8) . ?
C20 H20 0.93 . ?
C21 C22 1.371(9) . ?
C21 H21 0.93 . ?
C22 C23 1.365(8) . ?
C22 H22 0.93 . ?
C23 C24 1.374(8) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
C25 C26 1.394(8) . ?
C25 C30 1.404(8) . ?
C26 C27 1.382(9) . ?
C26 H26 0.93 . ?
C27 C28 1.399(9) . ?
C27 H27 0.93 . ?
C28 C29 1.377(10) . ?
C28 H28 0.93 . ?
C29 C30 1.386(10) . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?

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 Re C3 91.1(2) . . ?
C2 Re C1 92.7(2) . . ?
C3 Re C1 86.1(2) . . ?
C2 Re N 98.0(2) . . ?
C3 Re N 170.3(2) . . ?
C1 Re N 96.95(18) . . ?
C2 Re S1 96.26(17) . . ?
C3 Re S1 94.98(16) . . ?
C1 Re S1 170.91(17) . . ?
N Re S1 80.61(11) . . ?
C2 Re Br 177.52(17) . . ?
C3 Re Br 89.18(17) . . ?
C1 Re Br 89.74(17) . . ?
N Re Br 81.62(11) . . ?
S1 Re Br 81.25(3) . . ?
C6 S1 C19 99.9(2) . . ?
C6 S1 Re 99.15(17) . . ?
C19 S1 Re 118.12(18) . . ?
C6 S2 C25 99.5(2) . . ?
C4 N C5 116.3(4) . . ?
C4 N Re 125.7(3) . . ?
C5 N Re 115.0(3) . . ?
O1 C1 Re 175.8(5) . . ?
O2 C2 Re 178.4(5) . . ?
O3 C3 Re 177.7(5) . . ?
N C4 C7 122.4(5) . . ?
N C4 C13 119.7(4) . . ?
C7 C4 C13 117.8(4) . . ?
C6 C5 N 123.8(5) . . ?
C6 C5 H5 118.1 . . ?
N C5 H5 118.1 . . ?
C5 C6 S2 122.1(4) . . ?
C5 C6 S1 120.6(4) . . ?
S2 C6 S1 117.3(3) . . ?
C8 C7 C12 119.2(5) . . ?
C8 C7 C4 119.3(5) . . ?
C12 C7 C4 121.4(5) . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.3(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C14 C13 C18 119.7(5) . . ?
C14 C13 C4 120.4(5) . . ?
C18 C13 C4 119.8(5) . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.0(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 119.1(6) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C13 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 120.3(5) . . ?
C20 C19 S1 117.4(4) . . ?
C24 C19 S1 122.3(4) . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 119.0(5) . . ?
C23 C24 H24 120.5 . . ?
C19 C24 H24 120.5 . . ?
C26 C25 C30 118.8(6) . . ?
C26 C25 S2 118.9(5) . . ?
C30 C25 S2 122.2(5) . . ?
C27 C26 C25 120.9(6) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.2(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.3(6) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?

####################################################################### 
# 
# 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_09mk07
_database_code_depnum_ccdc_archive 'CCDC 2008131'
loop_
_audit_author_name
_audit_author_address
'Marek M. Kubicki'
;The University of Bourgogne, Dijon
France
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_09mk07              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.25 Report
RESPONSE: problems with location of all atoms of CH2Cl2 solvent molecules
;
_vrf_PLAT244_09mk07              
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C32 Check
RESPONSE: H atoms of this disordered solnt molecules where not introduced in the model
;
_vrf_PLAT342_09mk07              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01185 Ang.
RESPONSE: low quality of the crystal
;
_vrf_PLAT601_09mk07              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         35 Ang**3
RESPONSE: problems with location of all atoms of CH2Cl2 solvent molecules
;
# Added during the CSD deposition process: Friday 05 June 2020 08:37 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C31 H21 F3 N O6 Re S3), 3(C H2 Cl2) '
_chemical_formula_sum            'C65 H48 Cl6 F6 N2 O12 Re2 S6'
_chemical_formula_weight         1940.51

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_hall  '-P 2ybc'

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

_cell_length_a                   11.9898(3)
_cell_length_b                   14.9435(4)
_cell_length_c                   22.7467(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.2660(10)
_cell_angle_gamma                90.00
_cell_volume                     3823.22(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    8255
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1900
_exptl_absorpt_coefficient_mu    3.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5648
_exptl_absorpt_correction_T_max  0.6627
_exptl_absorpt_process_details   
'Blessing, R. (1995) Acta Crystallogr., A51, 33-38'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      115(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa APEX-II'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27486
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8745
_reflns_number_gt                6931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia,1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0256P)²+42.0036P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8745
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7377(6) 0.3850(4) 0.6430(3) 0.0196(13) Uani 1 1 d . . .
C2 C 0.6756(7) 0.4261(5) 0.5856(3) 0.0241(15) Uani 1 1 d . . .
H2 H 0.6874 0.4879 0.5798 0.029 Uiso 1 1 calc R . .
C3 C 0.5979(7) 0.3773(6) 0.5376(3) 0.0308(16) Uani 1 1 d . . .
H3 H 0.5542 0.4059 0.4992 0.037 Uiso 1 1 calc R . .
C4 C 0.5829(8) 0.2854(6) 0.5452(4) 0.038(2) Uani 1 1 d . . .
H4 H 0.5318 0.2515 0.5112 0.046 Uiso 1 1 calc R . .
C5 C 0.6419(8) 0.2443(6) 0.6015(4) 0.038(2) Uani 1 1 d . . .
H5 H 0.6288 0.1826 0.6069 0.045 Uiso 1 1 calc R . .
C6 C 0.7213(7) 0.2933(5) 0.6509(4) 0.0286(17) Uani 1 1 d . . .
H6 H 0.7638 0.2647 0.6895 0.034 Uiso 1 1 calc R . .
C7 C 0.7979(7) 0.4184(4) 0.7583(3) 0.0206(14) Uani 1 1 d . . .
C8 C 0.6846(7) 0.4114(4) 0.7625(4) 0.0264(16) Uani 1 1 d . . .
H8 H 0.6156 0.4195 0.7264 0.032 Uiso 1 1 calc R . .
C9 C 0.6747(9) 0.3924(5) 0.8204(4) 0.039(2) Uani 1 1 d . . .
H9 H 0.5981 0.3881 0.8237 0.047 Uiso 1 1 calc R . .
C10 C 0.7728(9) 0.3798(6) 0.8722(4) 0.041(2) Uani 1 1 d . . .
H10 H 0.7638 0.3681 0.9114 0.049 Uiso 1 1 calc R . .
C11 C 0.8869(9) 0.3840(5) 0.8685(3) 0.038(2) Uani 1 1 d . . .
H11 H 0.9549 0.3729 0.9046 0.045 Uiso 1 1 calc R . .
C12 C 0.8999(7) 0.4045(5) 0.8114(3) 0.0255(16) Uani 1 1 d . . .
H12 H 0.9768 0.4090 0.8085 0.031 Uiso 1 1 calc R . .
C13 C 1.2095(6) 0.6084(5) 0.7272(4) 0.0253(15) Uani 1 1 d . . .
C14 C 1.2387(7) 0.5299(5) 0.7619(4) 0.0303(17) Uani 1 1 d . . .
H14 H 1.1785 0.4897 0.7636 0.036 Uiso 1 1 calc R . .
C15 C 1.3579(8) 0.5114(6) 0.7941(4) 0.044(2) Uani 1 1 d . . .
H15 H 1.3785 0.4584 0.8185 0.053 Uiso 1 1 calc R . .
C16 C 1.4466(8) 0.5675(6) 0.7916(5) 0.048(2) Uani 1 1 d . . .
H16 H 1.5275 0.5539 0.8145 0.057 Uiso 1 1 calc R . .
C17 C 1.4174(8) 0.6432(6) 0.7558(5) 0.045(2) Uani 1 1 d . . .
H17 H 1.4788 0.6814 0.7531 0.053 Uiso 1 1 calc R . .
C18 C 1.3005(7) 0.6652(5) 0.7235(4) 0.0307(17) Uani 1 1 d . . .
H18 H 1.2816 0.7183 0.6990 0.037 Uiso 1 1 calc R . .
C19 C 1.0549(7) 0.6303(5) 0.5382(3) 0.0249(15) Uani 1 1 d . . .
C20 C 0.9473(7) 0.6769(6) 0.5242(3) 0.0322(18) Uani 1 1 d . . .
H20 H 0.8881 0.6562 0.5400 0.039 Uiso 1 1 calc R . .
C21 C 0.9274(8) 0.7533(5) 0.4872(3) 0.0346(18) Uani 1 1 d . . .
H21 H 0.8553 0.7857 0.4784 0.042 Uiso 1 1 calc R . .
C22 C 1.0131(9) 0.7824(6) 0.4631(4) 0.040(2) Uani 1 1 d . . .
H22 H 0.9993 0.8343 0.4374 0.048 Uiso 1 1 calc R . .
C23 C 1.1184(8) 0.7354(6) 0.4768(4) 0.040(2) Uani 1 1 d . . .
H23 H 1.1765 0.7552 0.4600 0.048 Uiso 1 1 calc R . .
C24 C 1.1408(8) 0.6598(5) 0.5146(4) 0.0325(18) Uani 1 1 d . . .
H24 H 1.2140 0.6286 0.5241 0.039 Uiso 1 1 calc R . .
C25 C 1.0118(7) 0.5482(4) 0.6355(3) 0.0212(14) Uani 1 1 d . . .
C26 C 0.9304(6) 0.4918(4) 0.6424(3) 0.0193(13) Uani 1 1 d . . .
H26 H 0.8975 0.4472 0.6115 0.023 Uiso 1 1 calc R . .
C27 C 0.8124(6) 0.4363(4) 0.6975(3) 0.0160(13) Uani 1 1 d . . .
C28 C 0.8138(7) 0.6154(4) 0.7892(3) 0.0236(15) Uani 1 1 d . . .
C29 C 1.0469(7) 0.5894(5) 0.8238(3) 0.0259(15) Uani 1 1 d . . .
C30 C 0.9520(6) 0.7469(4) 0.7780(3) 0.0190(13) Uani 1 1 d . . .
C31 C 0.6059(7) 0.7419(5) 0.6422(3) 0.0291(16) Uani 1 1 d . . .
C32 C 0.6601(9) 0.8816(6) 0.9051(4) 0.045(2) Uani 1 1 d . . .
H32A H 0.7401 0.8877 0.9374 0.054 Uiso 1 1 calc R A 1
H32B H 0.6115 0.8424 0.9218 0.054 Uiso 1 1 calc R A 1
Cl1A Cl 0.5920(10) 0.9882(6) 0.8856(4) 0.0333(18) Uani 0.57 1 d P B 1
Cl2A Cl 0.6713(11) 0.8353(7) 0.8358(6) 0.076(3) Uani 0.57 1 d P B 1
Cl1B Cl 0.5997(18) 0.9851(13) 0.8929(9) 0.093(6) Uani 0.43 1 d P B 2
Cl2B Cl 0.6312(15) 0.8104(9) 0.8454(8) 0.087(4) Uani 0.43 1 d P B 2
C33 C 0.6856(15) 0.5452(10) 1.0140(7) 0.030(3) Uiso 0.50 1 d P C 1
H33A H 0.6458 0.5757 1.0400 0.036 Uiso 0.50 1 calc PR C 1
H33B H 0.7725 0.5464 1.0370 0.036 Uiso 0.50 1 calc PR C 1
Cl3 Cl 0.6364(4) 0.4335(3) 1.0006(2) 0.0432(10) Uani 0.50 1 d P C 1
Cl4 Cl 0.6531(5) 0.6008(3) 0.94266(19) 0.0473(12) Uani 0.50 1 d P C 1
F1 F 0.6302(5) 0.7545(4) 0.7029(2) 0.0451(13) Uani 1 1 d . . .
F2 F 0.5451(5) 0.6674(4) 0.6253(3) 0.0499(14) Uani 1 1 d . . .
F3 F 0.5348(4) 0.8098(4) 0.6124(2) 0.0447(13) Uani 1 1 d . . .
N1 N 0.8919(5) 0.4969(3) 0.6948(3) 0.0179(11) Uani 1 1 d . . .
O1 O 0.6986(5) 0.7316(4) 0.5561(2) 0.0406(15) Uani 1 1 d . . .
O2 O 0.8007(6) 0.8220(4) 0.6491(3) 0.0423(15) Uani 1 1 d . . .
O3 O 0.7987(5) 0.6588(3) 0.6547(2) 0.0257(11) Uani 1 1 d . . .
O4 O 0.9679(5) 0.8181(3) 0.7972(3) 0.0348(13) Uani 1 1 d . . .
O5 O 0.7479(5) 0.6126(3) 0.8158(3) 0.0324(13) Uani 1 1 d . . .
O6 O 1.1169(6) 0.5686(4) 0.8707(2) 0.0408(15) Uani 1 1 d . . .
Re1 Re 0.92851(2) 0.625890(17) 0.747421(12) 0.01700(8) Uani 1 1 d . . .
S1 S 0.74071(17) 0.74118(12) 0.62281(9) 0.0252(4) Uani 1 1 d . . .
S2 S 1.08034(19) 0.52824(12) 0.58023(9) 0.0285(4) Uani 1 1 d . . .
S3 S 1.06133(16) 0.64161(10) 0.68618(8) 0.0205(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.402(9) . ?
C1 C6 1.403(9) . ?
C1 C27 1.468(9) . ?
C2 C3 1.373(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.397(10) . ?
C7 C12 1.405(10) . ?
C7 C27 1.478(9) . ?
C8 C9 1.392(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.360(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.390(10) . ?
C13 C18 1.409(10) . ?
C13 S3 1.767(8) . ?
C14 C15 1.389(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.388(10) . ?
C19 C20 1.402(11) . ?
C19 S2 1.769(8) . ?
C20 C21 1.389(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.340(9) . ?
C25 S2 1.750(7) . ?
C25 S3 1.776(7) . ?
C26 N1 1.421(8) . ?
C26 H26 0.9500 . ?
C27 N1 1.332(8) . ?
C28 O5 1.150(8) . ?
C28 Re1 1.930(7) . ?
C29 O6 1.149(9) . ?
C29 Re1 1.903(8) . ?
C30 O4 1.141(8) . ?
C30 Re1 1.922(6) . ?
C31 F2 1.313(9) . ?
C31 F1 1.321(8) . ?
C31 F3 1.348(9) . ?
C31 S1 1.817(8) . ?
C32 Cl2B 1.665(17) . ?
C32 Cl1B 1.69(2) . ?
C32 Cl2A 1.768(14) . ?
C32 Cl1A 1.774(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 Cl4 1.743(15) . ?
C33 Cl3 1.761(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N1 Re1 2.230(5) . ?
O1 S1 1.430(6) . ?
O2 S1 1.427(6) . ?
O3 S1 1.475(5) . ?
O3 Re1 2.200(5) . ?
Re1 S3 2.4634(17) . ?

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 C1 C6 119.6(6) . . ?
C2 C1 C27 121.9(6) . . ?
C6 C1 C27 118.2(6) . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.2(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.0(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 119.6(7) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C8 C7 C12 120.6(6) . . ?
C8 C7 C27 120.6(6) . . ?
C12 C7 C27 118.8(6) . . ?
C9 C8 C7 118.8(8) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 121.2(8) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.7(7) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.5(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C7 119.2(8) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C14 C13 C18 119.7(7) . . ?
C14 C13 S3 123.2(6) . . ?
C18 C13 S3 117.2(6) . . ?
C15 C14 C13 118.6(8) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 121.9(9) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 119.2(9) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 121.2(8) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 119.4(8) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C24 C19 C20 120.1(7) . . ?
C24 C19 S2 118.1(6) . . ?
C20 C19 S2 121.6(6) . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.0(8) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.6(8) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.2(8) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.2(8) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 S2 121.3(5) . . ?
C26 C25 S3 120.8(5) . . ?
S2 C25 S3 117.7(4) . . ?
C25 C26 N1 121.7(6) . . ?
C25 C26 H26 119.1 . . ?
N1 C26 H26 119.1 . . ?
N1 C27 C1 123.7(6) . . ?
N1 C27 C7 118.9(6) . . ?
C1 C27 C7 117.4(6) . . ?
O5 C28 Re1 176.8(6) . . ?
O6 C29 Re1 178.2(7) . . ?
O4 C30 Re1 178.6(7) . . ?
F2 C31 F1 109.0(7) . . ?
F2 C31 F3 107.5(7) . . ?
F1 C31 F3 106.9(6) . . ?
F2 C31 S1 112.0(5) . . ?
F1 C31 S1 111.2(6) . . ?
F3 C31 S1 110.0(5) . . ?
Cl2B C32 Cl1B 119.6(11) . . ?
Cl1B C32 Cl2A 111.8(9) . . ?
Cl2B C32 Cl1A 114.9(9) . . ?
Cl2A C32 Cl1A 107.4(7) . . ?
Cl2B C32 H32A 122.7 . . ?
Cl1B C32 H32A 106.7 . . ?
Cl2A C32 H32A 110.2 . . ?
Cl1A C32 H32A 110.2 . . ?
Cl2B C32 H32B 87.2 . . ?
Cl1B C32 H32B 109.2 . . ?
Cl2A C32 H32B 110.2 . . ?
Cl1A C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
Cl4 C33 Cl3 109.6(9) . . ?
Cl4 C33 H33A 109.7 . . ?
Cl3 C33 H33A 109.7 . . ?
Cl4 C33 H33B 109.7 . . ?
Cl3 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C27 N1 C26 116.5(5) . . ?
C27 N1 Re1 125.1(4) . . ?
C26 N1 Re1 115.8(4) . . ?
S1 O3 Re1 135.6(3) . . ?
C29 Re1 C30 88.3(3) . . ?
C29 Re1 C28 87.7(3) . . ?
C30 Re1 C28 86.5(3) . . ?
C29 Re1 O3 174.6(2) . . ?
C30 Re1 O3 95.9(2) . . ?
C28 Re1 O3 95.9(3) . . ?
C29 Re1 N1 100.8(3) . . ?
C30 Re1 N1 169.6(2) . . ?
C28 Re1 N1 98.8(2) . . ?
O3 Re1 N1 74.69(19) . . ?
C29 Re1 S3 96.9(2) . . ?
C30 Re1 S3 94.1(2) . . ?
C28 Re1 S3 175.4(2) . . ?
O3 Re1 S3 79.48(14) . . ?
N1 Re1 S3 79.90(14) . . ?
O2 S1 O1 118.1(4) . . ?
O2 S1 O3 114.7(3) . . ?
O1 S1 O3 111.8(3) . . ?
O2 S1 C31 104.7(4) . . ?
O1 S1 C31 104.0(4) . . ?
O3 S1 C31 101.1(3) . . ?
C25 S2 C19 101.9(3) . . ?
C13 S3 C25 99.8(3) . . ?
C13 S3 Re1 113.8(3) . . ?
C25 S3 Re1 99.0(2) . . ?


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.976
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.191
####################################################################### 
# 
# 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_09rod255
_database_code_depnum_ccdc_archive 'CCDC 2008129'
loop_
_audit_author_name
_audit_author_address
'Marek M. Kubicki'
;The University of Bourgogne, Dijon
France
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_09rod255            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00828 Ang.
RESPONSE: low quality of the crystal
;
# Added during the CSD deposition process: Friday 05 June 2020 08:37 AM
# end Validation Reply Form



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H23 Cl3 N O3 Re S2'
_chemical_formula_sum            'C32 H23 Cl3 N O3 Re S2'
_chemical_formula_weight         826.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   18.0038(5)
_cell_length_b                   9.5728(3)
_cell_length_c                   18.2867(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.357(2)
_cell_angle_gamma                90.00
_cell_volume                     3137.89(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    7021
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    4.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_T_max  0.8078
_exptl_absorpt_process_details   
'Blessing, R. (1995) Acta Crystallogr., A51, 33-38'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      115(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa APEX-II'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24635
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7192
_reflns_number_gt                5855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia,1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+27.6898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7192
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4576(3) 0.3634(7) 0.7453(3) 0.0213(14) Uani 1 1 d . . .
C2 C 0.4631(3) 0.1155(7) 0.8171(3) 0.0186(13) Uani 1 1 d . . .
C3 C 0.3960(4) 0.1463(7) 0.6806(3) 0.0216(14) Uani 1 1 d . . .
C4 C 0.6495(4) 0.2738(8) 1.1108(3) 0.0282(17) Uani 1 1 d . . .
H4A H 0.7020 0.2887 1.1283 0.042 Uiso 1 1 calc R . .
H4B H 0.6319 0.1871 1.1319 0.042 Uiso 1 1 calc R . .
H4C H 0.6196 0.3524 1.1261 0.042 Uiso 1 1 calc R . .
C5 C 0.6416(3) 0.2632(8) 1.0286(3) 0.0211(14) Uani 1 1 d . . .
C6 C 0.6312(3) 0.1346(8) 0.9940(3) 0.0218(14) Uani 1 1 d . . .
H6 H 0.6279 0.0529 1.0231 0.026 Uiso 1 1 calc R . .
C7 C 0.6256(3) 0.1226(7) 0.9180(3) 0.0183(13) Uani 1 1 d . . .
H7 H 0.6169 0.0343 0.8950 0.022 Uiso 1 1 calc R . .
C8 C 0.6328(3) 0.2420(7) 0.8764(3) 0.0154(12) Uani 1 1 d . . .
C9 C 0.6439(3) 0.3718(7) 0.9090(3) 0.0201(13) Uani 1 1 d . . .
H9 H 0.6487 0.4533 0.8802 0.024 Uiso 1 1 calc R . .
C10 C 0.6478(3) 0.3791(7) 0.9855(3) 0.0212(14) Uani 1 1 d . . .
H10 H 0.6550 0.4676 1.0086 0.025 Uiso 1 1 calc R . .
C11 C 0.9429(3) 0.2798(8) 0.5504(3) 0.0236(15) Uani 1 1 d . . .
H11A H 0.9100 0.3133 0.5084 0.035 Uiso 1 1 calc R . .
H11B H 0.9717 0.1996 0.5354 0.035 Uiso 1 1 calc R . .
H11C H 0.9770 0.3547 0.5680 0.035 Uiso 1 1 calc R . .
C12 C 0.8963(3) 0.2360(7) 0.6115(3) 0.0202(13) Uani 1 1 d . . .
C13 C 0.9299(3) 0.1715(7) 0.6749(3) 0.0187(13) Uani 1 1 d . . .
H13 H 0.9826 0.1621 0.6814 0.022 Uiso 1 1 calc R . .
C14 C 0.8871(3) 0.1214(7) 0.7283(3) 0.0181(13) Uani 1 1 d . . .
H14 H 0.9108 0.0773 0.7707 0.022 Uiso 1 1 calc R . .
C15 C 0.8099(3) 0.1346(6) 0.7207(3) 0.0137(12) Uani 1 1 d . . .
C16 C 0.7756(3) 0.2008(7) 0.6583(3) 0.0175(13) Uani 1 1 d . . .
H16 H 0.7230 0.2111 0.6523 0.021 Uiso 1 1 calc R . .
C17 C 0.8194(3) 0.2521(7) 0.6044(3) 0.0189(13) Uani 1 1 d . . .
H17 H 0.7960 0.2985 0.5625 0.023 Uiso 1 1 calc R . .
C18 C 0.6677(3) 0.0782(7) 0.7590(3) 0.0145(12) Uani 1 1 d . . .
C19 C 0.6303(3) -0.0231(7) 0.7204(3) 0.0161(12) Uani 1 1 d . . .
H19 H 0.6573 -0.1028 0.7069 0.019 Uiso 1 1 calc R . .
C21 C 0.5252(3) -0.1117(7) 0.6521(3) 0.0143(12) Uani 1 1 d . . .
C22 C 0.5691(3) -0.1967(7) 0.6039(3) 0.0153(12) Uani 1 1 d . . .
C23 C 0.6262(3) -0.1376(7) 0.5677(3) 0.0151(12) Uani 1 1 d . . .
H23 H 0.6407 -0.0435 0.5774 0.018 Uiso 1 1 calc R . .
C24 C 0.6617(3) -0.2159(7) 0.5177(3) 0.0215(14) Uani 1 1 d . . .
H24 H 0.7006 -0.1758 0.4928 0.026 Uiso 1 1 calc R . .
C25 C 0.6403(3) -0.3524(7) 0.5043(3) 0.0201(14) Uani 1 1 d . . .
C26 C 0.5849(3) -0.4143(7) 0.5405(3) 0.0181(13) Uani 1 1 d . . .
H26 H 0.5723 -0.5098 0.5324 0.022 Uiso 1 1 calc R . .
C27 C 0.5484(3) -0.3353(7) 0.5884(3) 0.0204(14) Uani 1 1 d . . .
H27 H 0.5083 -0.3753 0.6115 0.024 Uiso 1 1 calc R . .
C29 C 0.4435(3) -0.1357(6) 0.6428(3) 0.0140(12) Uani 1 1 d . . .
C30 C 0.4063(3) -0.1414(7) 0.5721(3) 0.0174(13) Uani 1 1 d . . .
H30 H 0.4327 -0.1272 0.5302 0.021 Uiso 1 1 calc R . .
C31 C 0.3298(3) -0.1681(7) 0.5643(3) 0.0225(14) Uani 1 1 d . . .
H31 H 0.3032 -0.1681 0.5169 0.027 Uiso 1 1 calc R . .
C32 C 0.2931(3) -0.1945(8) 0.6255(3) 0.0240(14) Uani 1 1 d . . .
C33 C 0.3298(3) -0.1941(8) 0.6957(3) 0.0227(14) Uani 1 1 d . . .
H33 H 0.3035 -0.2151 0.7371 0.027 Uiso 1 1 calc R . .
C34 C 0.4053(3) -0.1627(7) 0.7047(3) 0.0197(13) Uani 1 1 d . . .
H34 H 0.4310 -0.1594 0.7525 0.024 Uiso 1 1 calc R . .
N1 N 0.5530(3) -0.0176(6) 0.6988(2) 0.0140(10) Uani 1 1 d . . .
S1 S 0.62334(8) 0.23805(16) 0.77741(7) 0.0134(3) Uani 1 1 d . . .
S2 S 0.76264(8) 0.05730(18) 0.79119(8) 0.0174(3) Uani 1 1 d . . .
Cl1 Cl 0.54750(9) 0.25132(18) 0.61124(8) 0.0231(3) Uani 1 1 d . . .
Cl2 Cl 0.19833(9) -0.2325(2) 0.61558(10) 0.0381(5) Uani 1 1 d . . .
Cl3 Cl 0.68282(10) -0.4502(2) 0.43925(10) 0.0338(4) Uani 1 1 d . . .
Re1 Re 0.495176(12) 0.18224(3) 0.726672(12) 0.01379(7) Uani 1 1 d . . .
O1 O 0.4338(3) 0.4729(6) 0.7558(3) 0.0368(13) Uani 1 1 d . . .
O2 O 0.4439(2) 0.0743(6) 0.8709(2) 0.0291(12) Uani 1 1 d . . .
O3 O 0.3350(2) 0.1372(5) 0.6560(3) 0.0290(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.156(8) . ?
C1 Re1 1.904(7) . ?
C2 O2 1.143(7) . ?
C2 Re1 1.912(6) . ?
C3 O3 1.150(7) . ?
C3 Re1 1.933(6) . ?
C4 C5 1.502(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.371(9) . ?
C5 C6 1.388(9) . ?
C6 C7 1.389(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(9) . ?
C8 S1 1.803(6) . ?
C9 C10 1.396(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.518(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.386(8) . ?
C12 C13 1.400(8) . ?
C13 C14 1.385(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(8) . ?
C15 S2 1.771(6) . ?
C16 C17 1.408(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.343(9) . ?
C18 S2 1.767(6) . ?
C18 S1 1.772(6) . ?
C19 N1 1.412(7) . ?
C19 H19 0.9500 . ?
C21 N1 1.308(7) . ?
C21 C22 1.482(8) . ?
C21 C29 1.483(7) . ?
C22 C23 1.393(8) . ?
C22 C27 1.401(9) . ?
C23 C24 1.385(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(8) . ?
C25 Cl3 1.746(6) . ?
C26 C27 1.370(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.400(8) . ?
C29 C34 1.402(8) . ?
C30 C31 1.395(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(8) . ?
C32 Cl2 1.737(6) . ?
C33 C34 1.387(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N1 Re1 2.259(5) . ?
S1 Re1 2.4640(14) . ?
Cl1 Re1 2.4803(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 178.9(6) . . ?
O2 C2 Re1 179.4(6) . . ?
O3 C3 Re1 173.3(6) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.1(5) . . ?
C10 C5 C4 121.0(6) . . ?
C6 C5 C4 120.8(6) . . ?
C5 C6 C7 121.5(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 C7 121.4(5) . . ?
C9 C8 S1 116.6(5) . . ?
C7 C8 S1 121.9(5) . . ?
C8 C9 C10 118.0(6) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C5 C10 C9 122.3(6) . . ?
C5 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.6(6) . . ?
C17 C12 C11 121.0(6) . . ?
C13 C12 C11 120.3(6) . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.1(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 S2 115.7(5) . . ?
C16 C15 S2 125.4(4) . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 120.9(6) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 S2 121.0(5) . . ?
C19 C18 S1 120.7(4) . . ?
S2 C18 S1 118.3(4) . . ?
C18 C19 N1 123.6(6) . . ?
C18 C19 H19 118.2 . . ?
N1 C19 H19 118.2 . . ?
N1 C21 C22 125.0(5) . . ?
N1 C21 C29 119.8(5) . . ?
C22 C21 C29 115.2(5) . . ?
C23 C22 C27 118.9(5) . . ?
C23 C22 C21 121.2(6) . . ?
C27 C22 C21 119.6(5) . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.6(6) . . ?
C24 C25 Cl3 119.7(5) . . ?
C26 C25 Cl3 118.6(5) . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C22 121.2(6) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C30 C29 C34 120.6(5) . . ?
C30 C29 C21 119.8(5) . . ?
C34 C29 C21 119.4(5) . . ?
C31 C30 C29 119.0(5) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 121.9(6) . . ?
C31 C32 Cl2 119.7(5) . . ?
C33 C32 Cl2 118.4(5) . . ?
C34 C33 C32 119.1(6) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C29 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C21 N1 C19 117.7(5) . . ?
C21 N1 Re1 125.0(4) . . ?
C19 N1 Re1 115.5(4) . . ?
C18 S1 C8 101.9(3) . . ?
C18 S1 Re1 99.4(2) . . ?
C8 S1 Re1 112.32(18) . . ?
C18 S2 C15 103.0(3) . . ?
C1 Re1 C2 90.5(3) . . ?
C1 Re1 C3 84.9(3) . . ?
C2 Re1 C3 88.7(3) . . ?
C1 Re1 N1 172.3(2) . . ?
C2 Re1 N1 95.4(2) . . ?
C3 Re1 N1 100.2(2) . . ?
C1 Re1 S1 94.07(19) . . ?
C2 Re1 S1 95.42(18) . . ?
C3 Re1 S1 175.8(2) . . ?
N1 Re1 S1 80.42(12) . . ?
C1 Re1 Cl1 94.5(2) . . ?
C2 Re1 Cl1 174.08(19) . . ?
C3 Re1 Cl1 94.87(19) . . ?
N1 Re1 Cl1 79.30(12) . . ?
S1 Re1 Cl1 81.14(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.185
####################################################################### 
# 
# 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_08rod217
_database_code_depnum_ccdc_archive 'CCDC 2008127'
loop_
_audit_author_name
_audit_author_address
'Marek M. Kubicki'
;The University of Bourgogne, Dijon
France
;
#Added by publCIF



_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 2yn'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H29 Cl N O3 Re S2'
_chemical_formula_sum            'C26 H29 Cl N O3 Re S2'
_chemical_formula_weight         689.27

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   10.4796(2)
_cell_length_b                   10.1519(2)
_cell_length_c                   25.1136(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7940(10)
_cell_angle_gamma                90.00
_cell_volume                     2665.93(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    12868
_cell_measurement_theta_min      0.985
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    4.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_T_max  0.359
_exptl_absorpt_process_details   
'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      115(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16297
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6065
_reflns_number_gt                4873
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD supergui'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo & Scalpack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0432P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6065
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0814
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5219(4) 0.1648(5) 0.61544(17) 0.0199(10) Uani 1 1 d . . .
C2 C 0.5046(4) 0.4253(5) 0.63564(17) 0.0189(10) Uani 1 1 d . . .
C3 C 0.4404(4) 0.2479(5) 0.7077(2) 0.0215(11) Uani 1 1 d . . .
C4 C 0.1694(4) 0.3637(5) 0.55033(16) 0.0161(10) Uani 1 1 d . . .
H4 H 0.1172 0.3559 0.5181 0.019 Uiso 1 1 calc R . .
C5 C 0.1201(4) 0.4207(5) 0.59181(17) 0.0169(10) Uani 1 1 d . . .
C6 C 0.3337(4) 0.2617(4) 0.50668(18) 0.0138(9) Uani 1 1 d . . .
C11 C 0.2492(4) 0.5969(5) 0.65908(16) 0.0198(10) Uani 1 1 d . . .
H11A H 0.3030 0.6198 0.6295 0.024 Uiso 1 1 calc R . .
H11B H 0.1710 0.6518 0.6557 0.024 Uiso 1 1 calc R . .
C12 C 0.3226(4) 0.6248(5) 0.71239(16) 0.0205(11) Uani 1 1 d . . .
H12A H 0.2699 0.5973 0.7417 0.025 Uiso 1 1 calc R . .
H12B H 0.4020 0.5717 0.7149 0.025 Uiso 1 1 calc R . .
C13 C 0.3568(5) 0.7691(5) 0.7192(2) 0.0257(12) Uani 1 1 d . . .
H13A H 0.3942 0.7830 0.7560 0.031 Uiso 1 1 calc R . .
H13B H 0.2773 0.8218 0.7150 0.031 Uiso 1 1 calc R . .
C14 C 0.4508(5) 0.8206(5) 0.68010(19) 0.0291(12) Uani 1 1 d . . .
H14A H 0.4677 0.9142 0.6871 0.044 Uiso 1 1 calc R . .
H14B H 0.4139 0.8096 0.6435 0.044 Uiso 1 1 calc R . .
H14C H 0.5310 0.7710 0.6847 0.044 Uiso 1 1 calc R . .
C21 C -0.1017(4) 0.4577(5) 0.64521(17) 0.0231(11) Uani 1 1 d . . .
H21A H -0.0481 0.4902 0.6764 0.028 Uiso 1 1 calc R . .
H21B H -0.1856 0.5025 0.6454 0.028 Uiso 1 1 calc R . .
C22 C -0.1223(4) 0.3107(5) 0.65191(19) 0.0236(12) Uani 1 1 d . . .
H22A H -0.0388 0.2649 0.6532 0.028 Uiso 1 1 calc R . .
H22B H -0.1752 0.2766 0.6208 0.028 Uiso 1 1 calc R . .
C23 C -0.1891(4) 0.2817(5) 0.7033(2) 0.0251(12) Uani 1 1 d . . .
H23A H -0.1454 0.3316 0.7331 0.030 Uiso 1 1 calc R . .
H23B H -0.2784 0.3138 0.6989 0.030 Uiso 1 1 calc R . .
C24 C -0.1907(5) 0.1368(6) 0.71822(19) 0.0318(13) Uani 1 1 d . . .
H24A H -0.2351 0.1256 0.7511 0.048 Uiso 1 1 calc R . .
H24B H -0.1027 0.1047 0.7239 0.048 Uiso 1 1 calc R . .
H24C H -0.2353 0.0866 0.6893 0.048 Uiso 1 1 calc R . .
C30 C 0.4725(4) 0.2508(5) 0.49978(18) 0.0177(10) Uani 1 1 d . . .
C31 C 0.5204(4) 0.1449(5) 0.47172(16) 0.0213(10) Uani 1 1 d . . .
H31 H 0.4639 0.0785 0.4576 0.026 Uiso 1 1 calc R . .
C32 C 0.6506(4) 0.1363(6) 0.46438(18) 0.0277(12) Uani 1 1 d . . .
H32 H 0.6833 0.0628 0.4462 0.033 Uiso 1 1 calc R . .
C33 C 0.7328(5) 0.2352(6) 0.4836(2) 0.0313(14) Uani 1 1 d . . .
H33 H 0.8217 0.2292 0.4786 0.038 Uiso 1 1 calc R . .
C34 C 0.6851(4) 0.3433(6) 0.51009(18) 0.0255(11) Uani 1 1 d . . .
H34 H 0.7409 0.4121 0.5225 0.031 Uiso 1 1 calc R . .
C35 C 0.5558(4) 0.3499(5) 0.51825(17) 0.0198(10) Uani 1 1 d . . .
H35 H 0.5236 0.4231 0.5367 0.024 Uiso 1 1 calc R . .
C36 C 0.2450(4) 0.2147(5) 0.46275(18) 0.0177(10) Uani 1 1 d . . .
C37 C 0.2669(4) 0.2396(5) 0.40950(18) 0.0192(10) Uani 1 1 d . . .
H37 H 0.3395 0.2896 0.4011 0.023 Uiso 1 1 calc R . .
C38 C 0.1838(5) 0.1924(5) 0.36876(18) 0.0237(11) Uani 1 1 d . . .
H38 H 0.1989 0.2117 0.3327 0.028 Uiso 1 1 calc R . .
C39 C 0.0799(4) 0.1179(5) 0.38006(18) 0.0259(11) Uani 1 1 d . . .
H39 H 0.0234 0.0858 0.3519 0.031 Uiso 1 1 calc R . .
C40 C 0.0570(4) 0.0892(6) 0.43272(19) 0.0292(12) Uani 1 1 d . . .
H40 H -0.0145 0.0367 0.4405 0.035 Uiso 1 1 calc R . .
C41 C 0.1390(4) 0.1376(5) 0.47396(17) 0.0228(11) Uani 1 1 d . . .
H41 H 0.1232 0.1182 0.5099 0.027 Uiso 1 1 calc R . .
N1 N 0.2949(3) 0.3142(4) 0.55145(14) 0.0146(8) Uani 1 1 d . . .
O1 O 0.6043(3) 0.0971(4) 0.60559(12) 0.0251(8) Uani 1 1 d . . .
O2 O 0.5758(3) 0.5105(4) 0.63740(13) 0.0265(8) Uani 1 1 d . . .
O3 O 0.4741(3) 0.2274(4) 0.75107(14) 0.0305(9) Uani 1 1 d . . .
S1 S 0.20564(10) 0.42285(12) 0.65497(4) 0.0164(2) Uani 1 1 d . . .
S2 S -0.02625(10) 0.50531(13) 0.58467(4) 0.0211(3) Uani 1 1 d . . .
Cl1 Cl 0.22147(10) 0.10664(12) 0.63335(4) 0.0215(3) Uani 1 1 d . . .
Re1 Re 0.386829(15) 0.282572(19) 0.634377(6) 0.01398(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.143(6) . ?
C1 Re1 1.936(5) . ?
C2 O2 1.141(5) . ?
C2 Re1 1.903(5) . ?
C3 O3 1.142(6) . ?
C3 Re1 1.921(5) . ?
C4 C5 1.326(6) . ?
C4 N1 1.406(5) . ?
C4 H4 0.9500 . ?
C5 S2 1.756(4) . ?
C5 S1 1.770(4) . ?
C6 N1 1.332(6) . ?
C6 C36 1.475(7) . ?
C6 C30 1.480(6) . ?
C11 C12 1.526(6) . ?
C11 S1 1.826(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.516(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.519(7) . ?
C21 S2 1.824(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.537(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 C35 1.391(7) . ?
C30 C31 1.397(7) . ?
C31 C32 1.392(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.395(6) . ?
C36 C41 1.402(6) . ?
C37 C38 1.385(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
N1 Re1 2.259(4) . ?
S1 Re1 2.4557(11) . ?
Cl1 Re1 2.4875(11) . ?

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 177.7(4) . . ?
O2 C2 Re1 178.7(4) . . ?
O3 C3 Re1 179.0(4) . . ?
C5 C4 N1 123.6(4) . . ?
C5 C4 H4 118.2 . . ?
N1 C4 H4 118.2 . . ?
C4 C5 S2 121.1(3) . . ?
C4 C5 S1 120.6(3) . . ?
S2 C5 S1 118.2(2) . . ?
N1 C6 C36 123.2(4) . . ?
N1 C6 C30 119.1(4) . . ?
C36 C6 C30 117.7(4) . . ?
C12 C11 S1 109.8(3) . . ?
C12 C11 H11A 109.7 . . ?
S1 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
S1 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C11 112.3(4) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 114.6(4) . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 S2 115.2(3) . . ?
C22 C21 H21A 108.5 . . ?
S2 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
S2 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 111.0(4) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 113.9(4) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C30 C31 119.1(4) . . ?
C35 C30 C6 120.5(4) . . ?
C31 C30 C6 120.3(4) . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C30 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C37 C36 C41 118.5(4) . . ?
C37 C36 C6 121.5(4) . . ?
C41 C36 C6 119.9(4) . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.1(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C36 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C36 C41 H41 119.8 . . ?
C6 N1 C4 117.6(4) . . ?
C6 N1 Re1 125.8(3) . . ?
C4 N1 Re1 114.2(3) . . ?
C5 S1 C11 99.9(2) . . ?
C5 S1 Re1 99.05(15) . . ?
C11 S1 Re1 112.28(15) . . ?
C5 S2 C21 102.1(2) . . ?
C2 Re1 C3 88.6(2) . . ?
C2 Re1 C1 89.45(19) . . ?
C3 Re1 C1 87.14(19) . . ?
C2 Re1 N1 98.27(16) . . ?
C3 Re1 N1 171.56(15) . . ?
C1 Re1 N1 97.79(16) . . ?
C2 Re1 S1 93.71(13) . . ?
C3 Re1 S1 94.91(15) . . ?
C1 Re1 S1 176.27(14) . . ?
N1 Re1 S1 79.81(9) . . ?
C2 Re1 Cl1 176.26(13) . . ?
C3 Re1 Cl1 92.15(15) . . ?
C1 Re1 Cl1 94.25(14) . . ?
N1 Re1 Cl1 80.69(9) . . ?
S1 Re1 Cl1 82.57(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.867
_refine_diff_density_min         -3.493
_refine_diff_density_rms         0.292
####################################################################### 
# 
# 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_11mk2610
_database_code_depnum_ccdc_archive 'CCDC 2008128'
loop_
_audit_author_name
_audit_author_address
'Marek M. Kubicki'
;The University of Bourgogne, Dijon
France
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_11mk2610            
;
PROBLEM: NonSolvent Resd 2  C   Ueq(max) / Ueq(min) Range        4.4 Ratio
RESPONSE: Some imperfections in diffraction data
;
_vrf_PLAT222_11mk2610            
;
PROBLEM: NonSolvent Resd 2  H   Uiso(max)/Uiso(min) Range        4.9 Ratio
RESPONSE: Some imperfections in diffraction data
;
# Added during the CSD deposition process: Friday 05 June 2020 08:37 AM
# end Validation Reply Form



_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H29 Cl N O3 Re S2'
_chemical_formula_sum            'C26 H29 Cl N O3 Re S2'
_chemical_formula_weight         689.27

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'
Cl Cl 0.1484 0.1585 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9182(2)
_cell_length_b                   12.5778(3)
_cell_length_c                   18.4701(2)
_cell_angle_alpha                91.6840(10)
_cell_angle_beta                 98.8550(10)
_cell_angle_gamma                90.2710(10)
_cell_volume                     2734.45(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    12550
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    4.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1143
_exptl_absorpt_correction_T_max  0.1787
_exptl_absorpt_process_details   'R.H. Blessing, Acta Cryst. (1995), a51, 33-38'

_exptl_special_details           ?

_diffrn_ambient_temperature      115(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85374
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.52
_reflns_number_total             12574
_reflns_number_gt                11957
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus et al., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia,1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0139P)²+3.9144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12574
_refine_ls_number_parameters     615
_refine_ls_number_restraints     8
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0482
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.133
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4259(2) 0.3517(2) 0.09036(14) 0.0206(5) Uani 1 1 d . . .
C2 C 0.5491(2) 0.5270(2) 0.14102(14) 0.0205(5) Uani 1 1 d . . .
C3 C 0.3578(2) 0.48308(19) 0.19285(13) 0.0176(5) Uani 1 1 d . . .
C4 C 0.2633(2) 0.29515(19) 0.25814(14) 0.0176(5) Uani 1 1 d . . .
C5 C 0.2035(2) 0.3459(2) 0.30851(15) 0.0216(5) Uani 1 1 d . . .
H5 H 0.2359 0.3526 0.3588 0.026 Uiso 1 1 calc R . .
C6 C 0.0966(2) 0.3865(2) 0.28469(16) 0.0261(6) Uani 1 1 d . . .
H6 H 0.0568 0.4229 0.3185 0.031 Uiso 1 1 calc R . .
C7 C 0.0476(2) 0.3741(2) 0.21183(17) 0.0270(6) Uani 1 1 d . . .
H7 H -0.0258 0.4018 0.1960 0.032 Uiso 1 1 calc R . .
C8 C 0.1052(2) 0.3213(2) 0.16178(16) 0.0245(6) Uani 1 1 d . . .
H8 H 0.0711 0.3123 0.1120 0.029 Uiso 1 1 calc R . .
C9 C 0.2132(2) 0.2818(2) 0.18496(14) 0.0203(5) Uani 1 1 d . . .
H9 H 0.2528 0.2457 0.1509 0.024 Uiso 1 1 calc R . .
C10 C 0.3758(2) 0.24923(19) 0.28277(13) 0.0167(5) Uani 1 1 d . . .
C11 C 0.3899(2) 0.1945(2) 0.35367(14) 0.0189(5) Uani 1 1 d . . .
C12 C 0.4827(2) 0.2214(2) 0.40733(15) 0.0234(5) Uani 1 1 d . . .
H12 H 0.5391 0.2697 0.3968 0.028 Uiso 1 1 calc R . .
C13 C 0.4918(3) 0.1776(3) 0.47564(16) 0.0317(6) Uani 1 1 d . . .
H13 H 0.5533 0.1977 0.5127 0.038 Uiso 1 1 calc R . .
C14 C 0.4111(3) 0.1040(3) 0.49033(17) 0.0354(7) Uani 1 1 d . . .
H14 H 0.4181 0.0733 0.5372 0.043 Uiso 1 1 calc R . .
C15 C 0.3204(3) 0.0755(2) 0.43656(17) 0.0311(6) Uani 1 1 d . . .
H15 H 0.2668 0.0236 0.4462 0.037 Uiso 1 1 calc R . .
C16 C 0.3080(2) 0.1225(2) 0.36904(15) 0.0235(5) Uani 1 1 d . . .
H16 H 0.2438 0.1057 0.3332 0.028 Uiso 1 1 calc R . .
C17 C 0.5482(2) 0.18605(19) 0.25642(14) 0.0181(5) Uani 1 1 d . . .
H17 H 0.5400 0.1280 0.2870 0.022 Uiso 1 1 calc R . .
C18 C 0.6449(2) 0.1940(2) 0.22823(14) 0.0187(5) Uani 1 1 d . B .
C19 C 0.8645(2) 0.1671(2) 0.29461(18) 0.0301(6) Uani 1 1 d . B .
H19A H 0.9307 0.1196 0.3048 0.036 Uiso 1 1 calc R . .
H19B H 0.8869 0.2273 0.2664 0.036 Uiso 1 1 calc R . .
C20 C 0.8341(3) 0.2100(3) 0.36725(19) 0.0403(8) Uani 1 1 d D . .
H20A H 0.7766 0.2663 0.3573 0.048 Uiso 1 1 calc R A 1
H20B H 0.9027 0.2425 0.3969 0.048 Uiso 1 1 calc R A 1
C21A C 0.7847(8) 0.1178(7) 0.4141(5) 0.035(2) Uiso 0.50 1 d PD B 1
H21A H 0.7732 0.1484 0.4624 0.042 Uiso 0.50 1 calc PR B 1
H21B H 0.7098 0.0933 0.3880 0.042 Uiso 0.50 1 calc PR B 1
C22A C 0.8609(7) 0.0254(6) 0.4256(5) 0.0455(18) Uiso 0.50 1 d PD B 1
H22A H 0.8588 -0.0150 0.3793 0.068 Uiso 0.50 1 calc PR B 1
H22B H 0.8357 -0.0203 0.4622 0.068 Uiso 0.50 1 calc PR B 1
H22C H 0.9386 0.0504 0.4431 0.068 Uiso 0.50 1 calc PR B 1
C21B C 0.8009(9) 0.1368(8) 0.4178(6) 0.045(3) Uiso 0.50 1 d PD B 2
H21C H 0.7339 0.0958 0.3932 0.054 Uiso 0.50 1 calc PR B 2
H21D H 0.7774 0.1776 0.4595 0.054 Uiso 0.50 1 calc PR B 2
C22B C 0.8933(7) 0.0587(6) 0.4477(5) 0.0443(17) Uiso 0.50 1 d PD B 2
H22D H 0.9184 0.0188 0.4068 0.067 Uiso 0.50 1 calc PR B 2
H22E H 0.8629 0.0093 0.4800 0.067 Uiso 0.50 1 calc PR B 2
H22F H 0.9579 0.0981 0.4754 0.067 Uiso 0.50 1 calc PR B 2
C23 C 0.6767(2) 0.2501(2) 0.08881(15) 0.0252(6) Uani 1 1 d . . .
H23A H 0.7398 0.1988 0.0913 0.030 Uiso 1 1 calc R . .
H23B H 0.6049 0.2108 0.0717 0.030 Uiso 1 1 calc R . .
C24 C 0.6930(2) 0.3354(2) 0.03457(14) 0.0251(6) Uani 1 1 d . . .
H24A H 0.6917 0.3012 -0.0145 0.030 Uiso 1 1 calc R . .
H24B H 0.6283 0.3850 0.0314 0.030 Uiso 1 1 calc R . .
C25 C 0.8027(2) 0.3988(2) 0.05453(15) 0.0261(6) Uani 1 1 d . . .
H25A H 0.8666 0.3490 0.0662 0.031 Uiso 1 1 calc R . .
H25B H 0.7983 0.4436 0.0990 0.031 Uiso 1 1 calc R . .
C26 C 0.8263(3) 0.4695(3) -0.00700(19) 0.0400(8) Uani 1 1 d . . .
H26A H 0.8382 0.4251 -0.0496 0.060 Uiso 1 1 calc R . .
H26B H 0.8945 0.5128 0.0097 0.060 Uiso 1 1 calc R . .
H26C H 0.7614 0.5163 -0.0207 0.060 Uiso 1 1 calc R . .
C27 C 0.1162(2) 0.8516(2) 0.08970(15) 0.0216(5) Uani 1 1 d . . .
C28 C 0.2367(2) 0.9821(2) 0.19410(14) 0.0184(5) Uani 1 1 d . . .
C29 C 0.0215(2) 1.0269(2) 0.14368(14) 0.0215(5) Uani 1 1 d . . .
C30 C 0.4390(2) 0.8446(2) 0.30648(14) 0.0207(5) Uani 1 1 d . . .
H30 H 0.4303 0.8517 0.3567 0.025 Uiso 1 1 calc R . .
C31 C 0.5337(2) 0.8881(2) 0.28259(16) 0.0248(6) Uani 1 1 d . . .
H31 H 0.5889 0.9263 0.3162 0.030 Uiso 1 1 calc R . .
C32 C 0.5475(2) 0.8755(2) 0.20945(16) 0.0243(6) Uani 1 1 d . . .
H32 H 0.6123 0.9053 0.1930 0.029 Uiso 1 1 calc R . .
C33 C 0.4670(2) 0.8196(2) 0.16035(15) 0.0229(5) Uani 1 1 d . . .
H33 H 0.4773 0.8103 0.1106 0.027 Uiso 1 1 calc R . .
C34 C 0.3717(2) 0.7774(2) 0.18365(14) 0.0198(5) Uani 1 1 d . . .
H34 H 0.3165 0.7395 0.1498 0.024 Uiso 1 1 calc R . .
C35 C 0.3564(2) 0.79043(19) 0.25688(14) 0.0168(5) Uani 1 1 d . . .
C36 C 0.2563(2) 0.74156(19) 0.28135(13) 0.0162(5) Uani 1 1 d . . .
C37 C 0.2766(2) 0.6799(2) 0.34915(13) 0.0178(5) Uani 1 1 d . . .
C38 C 0.3712(2) 0.6137(2) 0.36215(14) 0.0209(5) Uani 1 1 d . . .
H38 H 0.4227 0.6089 0.3277 0.025 Uiso 1 1 calc R . .
C39 C 0.3898(2) 0.5550(2) 0.42536(15) 0.0266(6) Uani 1 1 d . . .
H39 H 0.4525 0.5081 0.4332 0.032 Uiso 1 1 calc R . .
C40 C 0.3171(3) 0.5646(2) 0.47713(16) 0.0304(6) Uani 1 1 d . . .
H40 H 0.3305 0.5250 0.5206 0.037 Uiso 1 1 calc R . .
C41 C 0.2248(3) 0.6321(3) 0.46529(16) 0.0301(6) Uani 1 1 d . . .
H41 H 0.1755 0.6388 0.5010 0.036 Uiso 1 1 calc R . .
C42 C 0.2037(2) 0.6897(2) 0.40189(15) 0.0242(5) Uani 1 1 d . . .
H42 H 0.1403 0.7357 0.3941 0.029 Uiso 1 1 calc R . .
C43 C 0.0691(2) 0.68229(19) 0.25427(14) 0.0183(5) Uani 1 1 d . . .
H43 H 0.0903 0.6217 0.2826 0.022 Uiso 1 1 calc R . .
C44 C -0.0413(2) 0.6947(2) 0.22789(14) 0.0194(5) Uani 1 1 d . D .
C45 C -0.2390(2) 0.6763(2) 0.28502(17) 0.0300(6) Uani 1 1 d . D .
H45A H -0.2666 0.7359 0.2535 0.036 Uiso 1 1 calc R . .
H45B H -0.3056 0.6317 0.2906 0.036 Uiso 1 1 calc R . .
C46 C -0.1880(3) 0.7212(3) 0.3595(2) 0.0441(8) Uani 1 1 d D . .
H46A H -0.2466 0.7614 0.3811 0.053 Uiso 1 1 calc R C 1
H46B H -0.1256 0.7711 0.3541 0.053 Uiso 1 1 calc R C 1
C47A C -0.1399(9) 0.6289(8) 0.4132(5) 0.040(2) Uiso 0.50 1 d PD D 1
H47A H -0.0691 0.5979 0.4001 0.047 Uiso 0.50 1 calc PR D 1
H47B H -0.1967 0.5718 0.4150 0.047 Uiso 0.50 1 calc PR D 1
C48A C -0.1170(10) 0.7003(9) 0.4887(6) 0.064(3) Uiso 0.50 1 d PD D 1
H48A H -0.0702 0.7624 0.4819 0.096 Uiso 0.50 1 calc PR D 1
H48B H -0.0773 0.6576 0.5281 0.096 Uiso 0.50 1 calc PR D 1
H48C H -0.1896 0.7241 0.5018 0.096 Uiso 0.50 1 calc PR D 1
C47B C -0.1557(12) 0.6491(10) 0.4151(6) 0.064(4) Uiso 0.50 1 d PD D 2
H47C H -0.1025 0.6009 0.3943 0.077 Uiso 0.50 1 calc PR D 2
H47D H -0.2252 0.6060 0.4160 0.077 Uiso 0.50 1 calc PR D 2
C48B C -0.1053(11) 0.6619(10) 0.4938(6) 0.071(3) Uiso 0.50 1 d PD D 2
H48D H -0.0446 0.7157 0.4992 0.107 Uiso 0.50 1 calc PR D 2
H48E H -0.0741 0.5939 0.5115 0.107 Uiso 0.50 1 calc PR D 2
H48F H -0.1642 0.6846 0.5224 0.107 Uiso 0.50 1 calc PR D 2
C49 C -0.1367(2) 0.7533(2) 0.08963(15) 0.0242(5) Uani 1 1 d . . .
H49A H -0.0740 0.7133 0.0724 0.029 Uiso 1 1 calc R . .
H49B H -0.1997 0.7027 0.0921 0.029 Uiso 1 1 calc R . .
C50 C -0.1771(2) 0.8386(2) 0.03527(15) 0.0245(6) Uani 1 1 d . . .
H50A H -0.1981 0.8045 -0.0140 0.029 Uiso 1 1 calc R . .
H50B H -0.1135 0.8887 0.0330 0.029 Uiso 1 1 calc R . .
C51 C -0.2781(2) 0.9012(2) 0.05420(15) 0.0256(6) Uani 1 1 d . . .
H51A H -0.2533 0.9464 0.0986 0.031 Uiso 1 1 calc R . .
H51B H -0.3366 0.8509 0.0656 0.031 Uiso 1 1 calc R . .
C52 C -0.3305(3) 0.9713(3) -0.00765(18) 0.0381(7) Uani 1 1 d . . .
H52A H -0.2725 1.0201 -0.0201 0.057 Uiso 1 1 calc R . .
H52B H -0.3926 1.0124 0.0081 0.057 Uiso 1 1 calc R . .
H52C H -0.3601 0.9266 -0.0508 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.59106(5) 0.45108(5) 0.31022(3) 0.01956(12) Uani 1 1 d . . .
Cl2 Cl 0.06726(5) 0.94805(5) 0.31211(3) 0.02118(12) Uani 1 1 d . . .
N1 N 0.45802(17) 0.25841(16) 0.24356(11) 0.0159(4) Uani 1 1 d . . .
N2 N 0.15551(17) 0.75378(16) 0.24242(11) 0.0159(4) Uani 1 1 d . . .
Re1 Re 0.493975(8) 0.404341(7) 0.184164(5) 0.01465(3) Uani 1 1 d . . .
Re2 Re 0.095816(8) 0.902656(7) 0.184857(5) 0.01466(3) Uani 1 1 d . . .
S1 S 0.67264(5) 0.30913(5) 0.18049(3) 0.01774(12) Uani 1 1 d . . .
S2 S 0.74829(6) 0.09411(5) 0.23906(4) 0.02330(13) Uani 1 1 d . . .
S3 S -0.08741(5) 0.81146(5) 0.18126(3) 0.01770(12) Uani 1 1 d . . .
S4 S -0.14284(6) 0.59703(5) 0.23891(4) 0.02446(14) Uani 1 1 d . . .
O1 O 0.38520(17) 0.31804(17) 0.03337(11) 0.0307(4) Uani 1 1 d . . .
O2 O 0.58276(18) 0.59960(16) 0.11424(12) 0.0314(5) Uani 1 1 d . . .
O3 O 0.27809(15) 0.53391(14) 0.19452(10) 0.0218(4) Uani 1 1 d . . .
O4 O 0.12787(18) 0.81934(18) 0.03260(11) 0.0324(5) Uani 1 1 d . . .
O5 O 0.31680(15) 1.03424(14) 0.19716(11) 0.0231(4) Uani 1 1 d . . .
O6 O -0.02528(18) 1.09960(16) 0.11848(13) 0.0337(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.157(3) . ?
C1 Re1 1.895(3) . ?
C2 O2 1.150(3) . ?
C2 Re1 1.916(3) . ?
C3 O3 1.151(3) . ?
C3 Re1 1.931(3) . ?
C4 C9 1.396(4) . ?
C4 C5 1.399(3) . ?
C4 C10 1.474(3) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N1 1.312(3) . ?
C10 C11 1.484(3) . ?
C11 C16 1.396(3) . ?
C11 C12 1.399(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.339(3) . ?
C17 N1 1.408(3) . ?
C17 H17 0.9500 . ?
C18 S2 1.758(3) . ?
C18 S1 1.774(3) . ?
C19 C20 1.527(5) . ?
C19 S2 1.819(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21B 1.427(10) . ?
C20 C21A 1.628(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21A C22A 1.478(10) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C21B C22B 1.529(11) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C24 1.521(4) . ?
C23 S1 1.836(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.519(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.522(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O4 1.148(3) . ?
C27 Re2 1.904(3) . ?
C28 O5 1.149(3) . ?
C28 Re2 1.932(3) . ?
C29 O6 1.146(3) . ?
C29 Re2 1.919(3) . ?
C30 C31 1.389(4) . ?
C30 C35 1.397(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.477(3) . ?
C36 N2 1.314(3) . ?
C36 C37 1.481(3) . ?
C37 C38 1.400(4) . ?
C37 C42 1.405(3) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.342(4) . ?
C43 N2 1.410(3) . ?
C43 H43 0.9500 . ?
C44 S4 1.758(3) . ?
C44 S3 1.771(3) . ?
C45 C46 1.507(5) . ?
C45 S4 1.815(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47B 1.401(11) . ?
C46 C47A 1.600(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47A C48A 1.624(12) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C47B C48B 1.488(13) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 C50 1.520(4) . ?
C49 S3 1.833(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.522(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.522(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cl1 Re1 2.4877(6) . ?
Cl2 Re2 2.4770(6) . ?
N1 Re1 2.239(2) . ?
N2 Re2 2.245(2) . ?
Re1 S1 2.4570(6) . ?
Re2 S3 2.4527(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

O1 C1 Re1 178.9(2) . . ?
O2 C2 Re1 178.9(2) . . ?
O3 C3 Re1 175.7(2) . . ?
C9 C4 C5 119.8(2) . . ?
C9 C4 C10 119.7(2) . . ?
C5 C4 C10 120.4(2) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C4 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
N1 C10 C4 120.7(2) . . ?
N1 C10 C11 122.9(2) . . ?
C4 C10 C11 116.4(2) . . ?
C16 C11 C12 119.9(2) . . ?
C16 C11 C10 120.7(2) . . ?
C12 C11 C10 119.2(2) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C18 C17 N1 124.1(2) . . ?
C18 C17 H17 118.0 . . ?
N1 C17 H17 118.0 . . ?
C17 C18 S2 121.8(2) . . ?
C17 C18 S1 119.91(19) . . ?
S2 C18 S1 118.29(14) . . ?
C20 C19 S2 113.1(2) . . ?
C20 C19 H19A 109.0 . . ?
S2 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
S2 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21B C20 C19 118.9(5) . . ?
C19 C20 C21A 112.5(4) . . ?
C21B C20 H20A 110.3 . . ?
C19 C20 H20A 109.1 . . ?
C21A C20 H20A 109.1 . . ?
C21B C20 H20B 100.8 . . ?
C19 C20 H20B 109.1 . . ?
C21A C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22A C21A C20 112.8(7) . . ?
C22A C21A H21A 109.0 . . ?
C20 C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
C20 C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
C20 C21B C22B 114.4(8) . . ?
C20 C21B H21C 108.6 . . ?
C22B C21B H21C 108.6 . . ?
C20 C21B H21D 108.6 . . ?
C22B C21B H21D 108.6 . . ?
H21C C21B H21D 107.6 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24 C23 S1 110.95(19) . . ?
C24 C23 H23A 109.4 . . ?
S1 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
S1 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 113.9(2) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.4(2) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 Re2 179.0(2) . . ?
O5 C28 Re2 175.7(2) . . ?
O6 C29 Re2 178.3(2) . . ?
C31 C30 C35 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C35 C30 H30 119.9 . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 119.5(2) . . ?
C30 C35 C36 121.1(2) . . ?
C34 C35 C36 119.3(2) . . ?
N2 C36 C35 119.2(2) . . ?
N2 C36 C37 123.7(2) . . ?
C35 C36 C37 117.1(2) . . ?
C38 C37 C42 119.4(2) . . ?
C38 C37 C36 119.9(2) . . ?
C42 C37 C36 120.6(2) . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 119.7(3) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C44 C43 N2 123.9(2) . . ?
C44 C43 H43 118.0 . . ?
N2 C43 H43 118.0 . . ?
C43 C44 S4 121.3(2) . . ?
C43 C44 S3 120.05(19) . . ?
S4 C44 S3 118.63(15) . . ?
C46 C45 S4 114.8(2) . . ?
C46 C45 H45A 108.6 . . ?
S4 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
S4 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C47B C46 C45 117.6(6) . . ?
C45 C46 C47A 111.3(4) . . ?
C47B C46 H46A 99.9 . . ?
C45 C46 H46A 109.4 . . ?
C47A C46 H46A 109.4 . . ?
C47B C46 H46B 111.9 . . ?
C45 C46 H46B 109.4 . . ?
C47A C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47A C48A 97.8(7) . . ?
C46 C47A H47A 112.2 . . ?
C48A C47A H47A 112.2 . . ?
C46 C47A H47B 112.2 . . ?
C48A C47A H47B 112.2 . . ?
H47A C47A H47B 109.8 . . ?
C46 C47B C48B 133.4(11) . . ?
C46 C47B H47C 103.9 . . ?
C48B C47B H47C 103.9 . . ?
C46 C47B H47D 103.9 . . ?
C48B C47B H47D 103.9 . . ?
H47C C47B H47D 105.4 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50 C49 S3 111.37(19) . . ?
C50 C49 H49A 109.4 . . ?
S3 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
S3 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C51 113.8(2) . . ?
C49 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 C52 112.7(2) . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
C52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C10 N1 C17 117.2(2) . . ?
C10 N1 Re1 124.74(16) . . ?
C17 N1 Re1 115.44(15) . . ?
C36 N2 C43 117.1(2) . . ?
C36 N2 Re2 124.90(16) . . ?
C43 N2 Re2 115.49(15) . . ?
C1 Re1 C2 90.42(11) . . ?
C1 Re1 C3 89.65(11) . . ?
C2 Re1 C3 87.79(10) . . ?
C1 Re1 N1 95.36(9) . . ?
C2 Re1 N1 170.87(9) . . ?
C3 Re1 N1 99.28(9) . . ?
C1 Re1 S1 93.91(8) . . ?
C2 Re1 S1 91.98(8) . . ?
C3 Re1 S1 176.43(7) . . ?
N1 Re1 S1 80.60(5) . . ?
C1 Re1 Cl1 173.09(8) . . ?
C2 Re1 Cl1 94.62(8) . . ?
C3 Re1 Cl1 95.26(7) . . ?
N1 Re1 Cl1 79.08(5) . . ?
S1 Re1 Cl1 81.20(2) . . ?
C27 Re2 C29 90.49(11) . . ?
C27 Re2 C28 90.42(11) . . ?
C29 Re2 C28 87.37(10) . . ?
C27 Re2 N2 95.55(9) . . ?
C29 Re2 N2 169.93(9) . . ?
C28 Re2 N2 100.61(9) . . ?
C27 Re2 S3 94.06(8) . . ?
C29 Re2 S3 91.02(8) . . ?
C28 Re2 S3 175.25(8) . . ?
N2 Re2 S3 80.54(5) . . ?
C27 Re2 Cl2 173.62(8) . . ?
C29 Re2 Cl2 94.87(8) . . ?
C28 Re2 Cl2 93.27(7) . . ?
N2 Re2 Cl2 78.67(5) . . ?
S3 Re2 Cl2 82.40(2) . . ?
C18 S1 C23 100.27(13) . . ?
C18 S1 Re1 99.48(8) . . ?
C23 S1 Re1 110.90(9) . . ?
C18 S2 C19 100.04(13) . . ?
C44 S3 C49 99.62(12) . . ?
C44 S3 Re2 99.76(8) . . ?
C49 S3 Re2 110.70(9) . . ?
C44 S4 C45 100.02(13) . . ?



_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.747
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_mk150307
_database_code_depnum_ccdc_archive 'CCDC 2008635'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;TU Dortmund University
Germany
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2020-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 Cl N O3 Re S2, 2(C H Cl3)'
_chemical_formula_sum            'C32 H23 Cl7 N O3 Re S2'
_chemical_formula_weight         967.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.739(8)
_cell_length_b                   9.579(5)
_cell_length_c                   22.898(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.956(12)
_cell_angle_gamma                90
_cell_volume                     3658(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    699
_cell_measurement_temperature    173
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      2.8
_shelx_estimated_absorpt_T_max   0.299
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    3.982
_exptl_absorpt_correction_T_max  0.7231
_exptl_absorpt_correction_T_min  0.4326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS v.2.10 (Bruker,2003) was used for absorption correction. R(int) was 0.0647 before and 0.0297 after correction. The Ratio of minimum to maximum transmission is 0.5983. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11874
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4956
_reflns_number_total             6009
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+3.1416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl 0.00935(8) 0.66243(14) 0.29743(7) 0.0343(3) Uani 1 1 d . . . . .
C1 C 0.0788(3) 0.9434(6) 0.4443(3) 0.0308(13) Uani 1 1 d . . . . .
C2 C 0.1237(3) 0.6796(6) 0.4173(3) 0.0288(13) Uani 1 1 d . . . . .
C3 C -0.0296(3) 0.7399(6) 0.4295(3) 0.0296(13) Uani 1 1 d . . . . .
C4 C -0.0702(3) 1.1272(6) 0.3689(2) 0.0272(13) Uani 1 1 d . . . . .
C5 C -0.1464(3) 1.1350(6) 0.3870(3) 0.0384(15) Uani 1 1 d . . . . .
H5 H -0.1845 1.0635 0.3773 0.046 Uiso 1 1 calc R . . . .
C6 C -0.1663(4) 1.2503(7) 0.4199(3) 0.0509(18) Uani 1 1 d . . . . .
H6 H -0.2174 1.2545 0.4349 0.061 Uiso 1 1 calc R . . . .
C7 C -0.1128(4) 1.3579(7) 0.4311(3) 0.0460(17) Uani 1 1 d . . . . .
H7 H -0.1278 1.4388 0.4516 0.055 Uiso 1 1 calc R . . . .
C8 C -0.0367(4) 1.3466(7) 0.4119(3) 0.0473(17) Uani 1 1 d . . . . .
H8 H 0.0008 1.4202 0.4197 0.057 Uiso 1 1 calc R . . . .
C9 C -0.0143(4) 1.2311(6) 0.3818(3) 0.0393(15) Uani 1 1 d . . . . .
H9 H 0.0385 1.2229 0.3700 0.047 Uiso 1 1 calc R . . . .
C10 C 0.0148(3) 1.0408(6) 0.2756(2) 0.0282(13) Uani 1 1 d . . . . .
C11 C -0.1212(3) 1.1547(6) 0.2159(3) 0.0350(15) Uani 1 1 d . . . . .
C12 C -0.1519(4) 1.0265(8) 0.1966(3) 0.0474(17) Uani 1 1 d . . . . .
H12 H -0.1170 0.9494 0.1928 0.057 Uiso 1 1 calc R . . . .
C13 C -0.2334(4) 1.0115(10) 0.1831(3) 0.067(2) Uani 1 1 d . . . . .
H13 H -0.2551 0.9236 0.1707 0.081 Uiso 1 1 calc R . . . .
C14 C -0.2834(5) 1.1250(13) 0.1877(4) 0.081(3) Uani 1 1 d . . . . .
H14 H -0.3394 1.1156 0.1780 0.097 Uiso 1 1 calc R . . . .
C15 C -0.2522(5) 1.2500(12) 0.2061(4) 0.078(3) Uani 1 1 d . . . . .
H15 H -0.2872 1.3272 0.2096 0.094 Uiso 1 1 calc R . . . .
C16 C -0.1710(4) 1.2672(8) 0.2199(3) 0.0536(19) Uani 1 1 d . . . . .
H16 H -0.1499 1.3556 0.2320 0.064 Uiso 1 1 calc R . . . .
C17 C 0.0893(3) 0.9912(6) 0.2732(2) 0.0288(13) Uani 1 1 d . . . . .
H17 H 0.1173 1.0150 0.2402 0.035 Uiso 1 1 calc R . . . .
C18 C 0.2013(3) 0.8615(6) 0.3081(2) 0.0275(13) Uani 1 1 d . . . . .
C19 C 0.2319(3) 0.8534(6) 0.2495(3) 0.0296(13) Uani 1 1 d . . . . .
C20 C 0.1854(3) 0.7896(6) 0.2034(3) 0.0332(14) Uani 1 1 d . . . . .
H20 H 0.1332 0.7564 0.2092 0.040 Uiso 1 1 calc R . . . .
C21 C 0.2153(4) 0.7745(7) 0.1491(3) 0.0395(15) Uani 1 1 d . . . . .
H21 H 0.1836 0.7301 0.1181 0.047 Uiso 1 1 calc R . . . .
C22 C 0.2913(4) 0.8236(6) 0.1396(3) 0.0399(15) Uani 1 1 d . . . . .
H22 H 0.3114 0.8136 0.1023 0.048 Uiso 1 1 calc R . . . .
N N 0.1285(2) 0.9058(4) 0.31681(19) 0.0253(10) Uani 1 1 d . . . . .
C23 C 0.3369(3) 0.8868(6) 0.1850(3) 0.0357(15) Uani 1 1 d . . . . .
H23 H 0.3884 0.9219 0.1785 0.043 Uiso 1 1 calc R . . . .
C24 C 0.3090(3) 0.9002(6) 0.2397(3) 0.0305(13) Uani 1 1 d . . . . .
H24 H 0.3422 0.9412 0.2708 0.037 Uiso 1 1 calc R . . . .
C25 C 0.2566(3) 0.8142(6) 0.3580(3) 0.0288(13) Uani 1 1 d . . . . .
C26 C 0.3041(3) 0.6959(6) 0.3536(3) 0.0374(15) Uani 1 1 d . . . . .
H26 H 0.2992 0.6424 0.3185 0.045 Uiso 1 1 calc R . . . .
C27 C 0.3578(4) 0.6557(7) 0.3987(3) 0.0498(19) Uani 1 1 d . . . . .
H27 H 0.3884 0.5729 0.3958 0.060 Uiso 1 1 calc R . . . .
C28 C 0.3669(4) 0.7372(8) 0.4488(3) 0.0484(18) Uani 1 1 d . . . . .
H28 H 0.4049 0.7105 0.4800 0.058 Uiso 1 1 calc R . . . .
C29 C 0.3223(4) 0.8559(7) 0.4541(3) 0.0409(16) Uani 1 1 d . . . . .
H29 H 0.3297 0.9107 0.4887 0.049 Uiso 1 1 calc R . . . .
C30 C 0.2659(3) 0.8961(6) 0.4087(3) 0.0337(14) Uani 1 1 d . . . . .
H30 H 0.2344 0.9777 0.4122 0.040 Uiso 1 1 calc R . . . .
C31 C 0.3267(4) 0.2919(8) 0.5552(4) 0.057(2) Uani 1 1 d . . . . .
H31 H 0.3263 0.3066 0.5984 0.068 Uiso 1 1 calc R . . . .
C32 C 0.0322(4) 0.3392(8) 0.8519(3) 0.057(2) Uani 1 1 d . . . . .
H32 H 0.0200 0.3204 0.8091 0.069 Uiso 1 1 calc R . . . .
Cl1 Cl 0.30642(18) 0.4490(2) 0.52026(12) 0.0968(8) Uani 1 1 d . . . . .
Cl2 Cl 0.25343(13) 0.1701(2) 0.53306(11) 0.0771(6) Uani 1 1 d . . . . .
Cl3 Cl 0.41933(16) 0.2307(5) 0.5411(2) 0.195(2) Uani 1 1 d . . . . .
Cl4 Cl 0.13361(13) 0.3817(3) 0.86426(13) 0.1008(9) Uani 1 1 d . . . . .
Cl5 Cl 0.01301(15) 0.1858(3) 0.89083(11) 0.0823(7) Uani 1 1 d . . . . .
Cl6 Cl -0.03005(14) 0.4735(3) 0.87203(12) 0.0964(9) Uani 1 1 d . . . . .
O1 O 0.0960(3) 1.0204(5) 0.4825(2) 0.0471(12) Uani 1 1 d . . . . .
O2 O 0.1639(2) 0.5954(4) 0.43826(19) 0.0429(11) Uani 1 1 d . . . . .
O3 O -0.0756(3) 0.6901(4) 0.4569(2) 0.0473(12) Uani 1 1 d . . . . .
Re Re 0.04970(2) 0.81785(2) 0.38232(2) 0.02400(9) Uani 1 1 d . . . . .
S1 S -0.04688(7) 0.97430(14) 0.32821(6) 0.0262(3) Uani 1 1 d . . . . .
S2 S -0.01598(9) 1.18203(16) 0.22982(8) 0.0400(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl Re 2.4950(16) . ?
C1 O1 1.162(7) . ?
C1 Re 1.891(6) . ?
C2 O2 1.130(6) . ?
C2 Re 1.939(6) . ?
C3 O3 1.139(7) . ?
C3 Re 1.933(6) . ?
C4 C5 1.377(8) . ?
C4 C9 1.380(8) . ?
C4 S1 1.797(6) . ?
C5 C6 1.393(9) . ?
C6 C7 1.375(10) . ?
C7 C8 1.389(9) . ?
C8 C9 1.372(9) . ?
C10 C17 1.340(7) . ?
C10 S1 1.771(6) . ?
C10 S2 1.762(5) . ?
C11 C12 1.389(9) . ?
C11 C16 1.371(9) . ?
C11 S2 1.782(6) . ?
C12 C13 1.381(9) . ?
C13 C14 1.381(12) . ?
C14 C15 1.358(14) . ?
C15 C16 1.379(11) . ?
C17 N 1.408(7) . ?
C18 C19 1.479(8) . ?
C18 N 1.322(7) . ?
C18 C25 1.478(8) . ?
C19 C20 1.397(8) . ?
C19 C24 1.403(8) . ?
C20 C21 1.386(9) . ?
C21 C22 1.390(9) . ?
C22 C23 1.376(8) . ?
N Re 2.245(4) . ?
C23 C24 1.380(8) . ?
C25 C26 1.393(7) . ?
C25 C30 1.400(8) . ?
C26 C27 1.365(9) . ?
C27 C28 1.384(10) . ?
C28 C29 1.372(10) . ?
C29 C30 1.396(8) . ?
C31 Cl1 1.724(7) . ?
C31 Cl2 1.737(7) . ?
C31 Cl3 1.714(8) . ?
C32 Cl4 1.744(7) . ?
C32 Cl5 1.763(8) . ?
C32 Cl6 1.743(8) . ?
Re S1 2.4595(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re 179.4(5) . . ?
O2 C2 Re 176.9(5) . . ?
O3 C3 Re 178.0(5) . . ?
C5 C4 C9 121.6(5) . . ?
C5 C4 S1 116.7(4) . . ?
C9 C4 S1 121.7(4) . . ?
C4 C5 C6 118.5(6) . . ?
C7 C6 C5 120.8(6) . . ?
C6 C7 C8 118.9(6) . . ?
C9 C8 C7 121.3(6) . . ?
C8 C9 C4 118.7(6) . . ?
C17 C10 S1 120.0(4) . . ?
C17 C10 S2 118.2(4) . . ?
S2 C10 S1 121.5(3) . . ?
C12 C11 S2 121.3(5) . . ?
C16 C11 C12 120.4(6) . . ?
C16 C11 S2 118.1(5) . . ?
C13 C12 C11 119.6(7) . . ?
C12 C13 C14 119.6(8) . . ?
C15 C14 C13 120.0(7) . . ?
C14 C15 C16 121.4(8) . . ?
C11 C16 C15 119.0(8) . . ?
C10 C17 N 123.7(5) . . ?
C19 C18 C25 116.3(5) . . ?
N C18 C19 123.4(5) . . ?
N C18 C25 120.3(5) . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 C24 118.6(5) . . ?
C24 C19 C18 121.6(5) . . ?
C21 C20 C19 120.2(5) . . ?
C20 C21 C22 120.8(6) . . ?
C23 C22 C21 119.0(6) . . ?
C17 N Re 115.3(3) . . ?
C18 N C17 117.3(5) . . ?
C18 N Re 125.7(4) . . ?
C24 C23 C22 121.2(6) . . ?
C23 C24 C19 120.2(5) . . ?
C26 C25 C18 121.1(5) . . ?
C26 C25 C30 119.5(5) . . ?
C30 C25 C18 119.2(5) . . ?
C27 C26 C25 121.2(6) . . ?
C26 C27 C28 119.1(6) . . ?
C29 C28 C27 121.3(6) . . ?
C28 C29 C30 120.1(6) . . ?
C29 C30 C25 118.9(5) . . ?
Cl1 C31 Cl2 110.2(4) . . ?
Cl3 C31 Cl1 110.8(5) . . ?
Cl3 C31 Cl2 110.1(5) . . ?
Cl4 C32 Cl5 109.3(4) . . ?
Cl6 C32 Cl4 112.3(4) . . ?
Cl6 C32 Cl5 110.0(4) . . ?
C1 Re Cl 177.15(17) . . ?
C1 Re C2 90.6(2) . . ?
C1 Re C3 88.3(2) . . ?
C1 Re N 97.7(2) . . ?
C1 Re S1 96.09(17) . . ?
C2 Re Cl 91.97(17) . . ?
C2 Re N 98.12(19) . . ?
C2 Re S1 173.28(17) . . ?
C3 Re Cl 93.00(17) . . ?
C3 Re C2 87.2(2) . . ?
C3 Re N 171.9(2) . . ?
C3 Re S1 93.64(17) . . ?
N Re Cl 80.70(12) . . ?
N Re S1 80.39(11) . . ?
S1 Re Cl 81.32(5) . . ?
C4 S1 Re 113.48(19) . . ?
C10 S1 C4 103.0(3) . . ?
C10 S1 Re 99.49(18) . . ?
C10 S2 C11 103.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b1920_0m
_database_code_depnum_ccdc_archive 'CCDC 2035072'
loop_
_audit_author_name
_audit_author_address
'Lukas Brieger'
;TU Dortmund
Germany
;
_audit_update_record             
;
2020-10-02 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2020-10-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 I N O3 Re S2'
_chemical_formula_sum            'C30 H21 I N O3 Re S2'
_chemical_formula_weight         820.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3829(9)
_cell_length_b                   21.931(3)
_cell_length_c                   22.433(3)
_cell_angle_alpha                61.691(2)
_cell_angle_beta                 88.620(2)
_cell_angle_gamma                88.971(2)
_cell_volume                     3196.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    4.926
_exptl_absorpt_correction_T_max  0.5645
_exptl_absorpt_correction_T_min  0.3721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'ADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55879
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12412
_reflns_number_total             15405
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         9.484
_refine_diff_density_min         -2.154
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         15405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+28.4981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1469
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56),
 C57(H57), C58(H58), C59(H59), C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.94230(4) 1.44854(2) 0.28472(2) 0.01997(8) Uani 1 1 d . . . . .
I1 I 1.20485(6) 1.47071(3) 0.18340(3) 0.02311(11) Uani 1 1 d . . . . .
S1 S 0.9113(3) 1.57524(11) 0.21908(11) 0.0251(4) Uani 1 1 d . . . . .
S2 S 0.7087(3) 1.66190(11) 0.08875(12) 0.0290(4) Uani 1 1 d . . . . .
O1 O 1.2529(9) 1.4565(4) 0.3677(4) 0.0419(16) Uani 1 1 d . . . . .
O2 O 1.0072(9) 1.2907(3) 0.3543(3) 0.0359(15) Uani 1 1 d . . . . .
O3 O 0.6743(9) 1.4295(4) 0.3981(3) 0.0400(16) Uani 1 1 d . . . . .
N1 N 0.7478(8) 1.4550(3) 0.2066(3) 0.0206(13) Uani 1 1 d . . . . .
C1 C 1.1330(11) 1.4520(4) 0.3382(4) 0.0267(17) Uani 1 1 d . . . . .
C2 C 0.9793(10) 1.3490(5) 0.3280(4) 0.0264(17) Uani 1 1 d . . . . .
C3 C 0.7723(11) 1.4369(5) 0.3552(4) 0.0284(17) Uani 1 1 d . . . . .
C4 C 0.6870(9) 1.4046(4) 0.1979(4) 0.0189(14) Uani 1 1 d . . . . .
C5 C 0.6393(10) 1.3382(4) 0.2584(4) 0.0207(15) Uani 1 1 d . . . . .
C6 C 0.5482(10) 1.3416(4) 0.3129(4) 0.0234(16) Uani 1 1 d . . . . .
H6 H 0.525952 1.385149 0.311211 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4915(11) 1.2816(5) 0.3684(5) 0.0288(18) Uani 1 1 d . . . . .
H7 H 0.431124 1.283935 0.405126 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5223(11) 1.2172(5) 0.3710(4) 0.0286(18) Uani 1 1 d . . . . .
H8 H 0.485974 1.175912 0.409914 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6070(10) 1.2141(4) 0.3158(5) 0.0264(17) Uani 1 1 d . . . . .
H9 H 0.624650 1.170598 0.316798 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6648(9) 1.2740(4) 0.2603(4) 0.0227(16) Uani 1 1 d . . . . .
H10 H 0.722142 1.271570 0.223067 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6645(10) 1.4094(4) 0.1302(4) 0.0209(15) Uani 1 1 d . . . . .
C12 C 0.5165(10) 1.3768(4) 0.1183(4) 0.0234(16) Uani 1 1 d . . . . .
H12 H 0.432357 1.350997 0.153805 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4950(10) 1.3828(4) 0.0548(4) 0.0251(16) Uani 1 1 d . . . . .
H13 H 0.393765 1.361890 0.046480 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6194(10) 1.4188(4) 0.0031(4) 0.0267(17) Uani 1 1 d . . . . .
H14 H 0.602852 1.423325 -0.040695 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7695(11) 1.4486(4) 0.0159(4) 0.0286(18) Uani 1 1 d . . . . .
H15 H 0.857213 1.472091 -0.018986 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7913(10) 1.4441(4) 0.0787(4) 0.0250(16) Uani 1 1 d . . . . .
H16 H 0.893359 1.464724 0.086785 0.030 Uiso 1 1 calc R U . . .
C17 C 0.7258(10) 1.5226(4) 0.1516(4) 0.0227(16) Uani 1 1 d . . . . .
H17 H 0.668846 1.527002 0.112180 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7804(10) 1.5807(4) 0.1516(4) 0.0216(15) Uani 1 1 d . . . . .
C19 C 0.9127(11) 1.7092(4) 0.0603(4) 0.0278(17) Uani 1 1 d . . . . .
C20 C 1.0742(11) 1.6783(5) 0.0557(4) 0.0304(19) Uani 1 1 d . . . . .
H20 H 1.079805 1.630328 0.068748 0.036 Uiso 1 1 calc R U . . .
C21 C 1.2279(12) 1.7194(5) 0.0315(5) 0.036(2) Uani 1 1 d . . . . .
H21 H 1.339524 1.699169 0.027715 0.043 Uiso 1 1 calc R U . . .
C22 C 1.2206(12) 1.7894(5) 0.0129(5) 0.036(2) Uani 1 1 d . . . . .
H22 H 1.327282 1.816531 -0.002281 0.043 Uiso 1 1 calc R U . . .
C23 C 1.0578(14) 1.8196(5) 0.0165(5) 0.038(2) Uani 1 1 d . . . . .
H23 H 1.051039 1.867899 0.001822 0.045 Uiso 1 1 calc R U . . .
C24 C 0.9055(13) 1.7794(5) 0.0414(5) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.794679 1.799814 0.045786 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7546(15) 1.6099(4) 0.2573(5) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.820(2) 1.6627(6) 0.2696(7) 0.057(3) Uani 1 1 d . . . . .
H26 H 0.939958 1.679289 0.257137 0.069 Uiso 1 1 calc R U . . .
C27 C 0.701(3) 1.6900(8) 0.3007(8) 0.089(6) Uani 1 1 d . . . . .
H27 H 0.744267 1.722248 0.313958 0.107 Uiso 1 1 calc R U . . .
C28 C 0.526(3) 1.6709(8) 0.3120(8) 0.091(6) Uani 1 1 d . . . . .
H28 H 0.446539 1.692881 0.329874 0.109 Uiso 1 1 calc R U . . .
C29 C 0.458(2) 1.6196(7) 0.2984(7) 0.063(4) Uani 1 1 d . . . . .
H29 H 0.335226 1.605503 0.308473 0.076 Uiso 1 1 calc R U . . .
C30 C 0.5767(15) 1.5898(6) 0.2696(6) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.534021 1.555867 0.258548 0.055 Uiso 1 1 calc R U . . .
Re2 Re 0.47051(4) 1.04998(2) 0.21498(2) 0.02013(8) Uani 1 1 d . . . . .
I2 I 0.72326(6) 1.02695(3) 0.31583(3) 0.02306(11) Uani 1 1 d . . . . .
S3 S 0.4415(3) 0.92310(11) 0.27941(11) 0.0246(4) Uani 1 1 d . . . . .
S4 S 0.2408(3) 0.83517(11) 0.41203(12) 0.0300(5) Uani 1 1 d . . . . .
O4 O 0.7940(9) 1.0439(4) 0.1301(3) 0.0359(15) Uani 1 1 d . . . . .
O5 O 0.5273(9) 1.2075(3) 0.1462(4) 0.0374(15) Uani 1 1 d . . . . .
O6 O 0.2135(9) 1.0693(4) 0.1021(4) 0.0381(15) Uani 1 1 d . . . . .
N2 N 0.2671(8) 1.0412(4) 0.2941(3) 0.0221(13) Uani 1 1 d . . . . .
C31 C 0.6727(12) 1.0454(4) 0.1609(4) 0.0264(17) Uani 1 1 d . . . . .
C32 C 0.5034(11) 1.1496(4) 0.1723(4) 0.0251(16) Uani 1 1 d . . . . .
C33 C 0.3083(11) 1.0612(4) 0.1466(5) 0.0277(17) Uani 1 1 d . . . . .
C34 C 0.1993(9) 1.0933(4) 0.3033(4) 0.0191(14) Uani 1 1 d . . . . .
C35 C 0.1507(9) 1.1590(4) 0.2432(4) 0.0188(14) Uani 1 1 d . . . . .
C36 C 0.0682(10) 1.1562(4) 0.1889(4) 0.0242(16) Uani 1 1 d . . . . .
H36 H 0.051572 1.112539 0.190518 0.029 Uiso 1 1 calc R U . . .
C37 C 0.0110(11) 1.2155(5) 0.1333(4) 0.0292(18) Uani 1 1 d . . . . .
H37 H -0.042830 1.213019 0.096471 0.035 Uiso 1 1 calc R U . . .
C38 C 0.0325(11) 1.2785(4) 0.1316(4) 0.0260(17) Uani 1 1 d . . . . .
H38 H -0.005876 1.319506 0.093034 0.031 Uiso 1 1 calc R U . . .
C39 C 0.1095(10) 1.2837(4) 0.1853(5) 0.0287(18) Uani 1 1 d . . . . .
H39 H 0.121769 1.327486 0.183840 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1680(10) 1.2232(4) 0.2412(4) 0.0235(16) Uani 1 1 d . . . . .
H40 H 0.220190 1.225760 0.278277 0.028 Uiso 1 1 calc R U . . .
C41 C 0.1693(10) 1.0882(4) 0.3706(4) 0.0228(16) Uani 1 1 d . . . . .
C42 C 0.0175(10) 1.1197(4) 0.3838(4) 0.0230(15) Uani 1 1 d . . . . .
H42 H -0.066300 1.144732 0.348844 0.028 Uiso 1 1 calc R U . . .
C43 C -0.0114(11) 1.1150(5) 0.4467(4) 0.0277(17) Uani 1 1 d . . . . .
H43 H -0.116297 1.135396 0.455469 0.033 Uiso 1 1 calc R U . . .
C44 C 0.1139(11) 1.0802(5) 0.4972(4) 0.0269(17) Uani 1 1 d . . . . .
H44 H 0.094764 1.077570 0.540370 0.032 Uiso 1 1 calc R U . . .
C45 C 0.2655(11) 1.0495(4) 0.4857(4) 0.0271(17) Uani 1 1 d . . . . .
H45 H 0.349950 1.025500 0.520742 0.033 Uiso 1 1 calc R U . . .
C46 C 0.2935(10) 1.0542(4) 0.4218(4) 0.0248(16) Uani 1 1 d . . . . .
H46 H 0.398808 1.033770 0.413344 0.030 Uiso 1 1 calc R U . . .
C47 C 0.2473(10) 0.9749(4) 0.3490(4) 0.0231(16) Uani 1 1 d . . . . .
H47 H 0.186025 0.970378 0.388627 0.028 Uiso 1 1 calc R U . . .
C48 C 0.3100(10) 0.9175(4) 0.3488(4) 0.0252(16) Uani 1 1 d . . . . .
C49 C 0.4493(11) 0.7894(4) 0.4390(4) 0.0275(17) Uani 1 1 d . . . . .
C50 C 0.4450(13) 0.7186(5) 0.4607(5) 0.0328(19) Uani 1 1 d . . . . .
H50 H 0.336263 0.697152 0.458841 0.039 Uiso 1 1 calc R U . . .
C51 C 0.6017(14) 0.6801(5) 0.4850(5) 0.040(2) Uani 1 1 d . . . . .
H51 H 0.599612 0.631530 0.501032 0.048 Uiso 1 1 calc R U . . .
C52 C 0.7608(14) 0.7112(5) 0.4863(5) 0.042(2) Uani 1 1 d . . . . .
H52 H 0.868416 0.684307 0.501856 0.050 Uiso 1 1 calc R U . . .
C53 C 0.7642(12) 0.7809(6) 0.4653(5) 0.039(2) Uani 1 1 d . . . . .
H53 H 0.874013 0.802158 0.466449 0.047 Uiso 1 1 calc R U . . .
C54 C 0.6071(11) 0.8205(5) 0.4422(4) 0.0294(18) Uani 1 1 d . . . . .
H54 H 0.608419 0.868592 0.428738 0.035 Uiso 1 1 calc R U . . .
C55 C 0.2837(13) 0.8894(4) 0.2432(5) 0.0313(19) Uani 1 1 d . . . . .
C56 C 0.1027(14) 0.9081(5) 0.2354(6) 0.041(2) Uani 1 1 d . . . . .
H56 H 0.055868 0.939722 0.249766 0.049 Uiso 1 1 calc R U . . .
C57 C -0.0096(17) 0.8801(6) 0.2062(7) 0.055(3) Uani 1 1 d . . . . .
H57 H -0.133810 0.893259 0.200017 0.066 Uiso 1 1 calc R U . . .
C58 C 0.056(2) 0.8339(6) 0.1862(7) 0.063(4) Uani 1 1 d . . . . .
H58 H -0.024395 0.815114 0.166726 0.076 Uiso 1 1 calc R U . . .
C59 C 0.237(2) 0.8137(7) 0.1936(8) 0.072(4) Uani 1 1 d . . . . .
H59 H 0.281581 0.782239 0.178713 0.086 Uiso 1 1 calc R U . . .
C60 C 0.3528(17) 0.8410(6) 0.2236(7) 0.051(3) Uani 1 1 d . . . . .
H60 H 0.476417 0.827082 0.230690 0.061 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 I1 2.8166(6) . ?
Re1 S1 2.461(2) . ?
Re1 N1 2.243(7) . ?
Re1 C1 1.896(9) . ?
Re1 C2 1.939(9) . ?
Re1 C3 1.916(9) . ?
S1 C18 1.771(8) . ?
S1 C25 1.786(10) . ?
S2 C18 1.749(8) . ?
S2 C19 1.771(8) . ?
O1 C1 1.151(11) . ?
O2 C2 1.143(11) . ?
O3 C3 1.139(11) . ?
N1 C4 1.300(10) . ?
N1 C17 1.418(10) . ?
C4 C5 1.487(10) . ?
C4 C11 1.483(11) . ?
C5 C6 1.411(11) . ?
C5 C10 1.400(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(11) . ?
C11 C16 1.390(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(12) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.344(11) . ?
C19 C20 1.387(12) . ?
C19 C24 1.391(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(14) . ?
C25 C30 1.372(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.40(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.34(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.40(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(15) . ?
C30 H30 0.9500 . ?
Re2 I2 2.8180(6) . ?
Re2 S3 2.464(2) . ?
Re2 N2 2.236(6) . ?
Re2 C31 1.932(9) . ?
Re2 C32 1.942(9) . ?
Re2 C33 1.889(9) . ?
S3 C48 1.770(9) . ?
S3 C55 1.791(9) . ?
S4 C48 1.761(8) . ?
S4 C49 1.777(9) . ?
O4 C31 1.128(11) . ?
O5 C32 1.133(10) . ?
O6 C33 1.175(11) . ?
N2 C34 1.341(10) . ?
N2 C47 1.398(10) . ?
C34 C35 1.478(10) . ?
C34 C41 1.471(11) . ?
C35 C36 1.404(11) . ?
C35 C40 1.395(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.404(11) . ?
C41 C46 1.390(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.335(12) . ?
C49 C50 1.390(12) . ?
C49 C54 1.380(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(16) . ?
C52 H52 0.9500 . ?
C52 C53 1.368(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(13) . ?
C55 C60 1.411(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.366(19) . ?
C58 H58 0.9500 . ?
C58 C59 1.39(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.404(18) . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Re1 I1 82.05(5) . . ?
N1 Re1 I1 83.65(16) . . ?
N1 Re1 S1 80.78(17) . . ?
C1 Re1 I1 87.6(3) . . ?
C1 Re1 S1 94.1(3) . . ?
C1 Re1 N1 170.4(3) . . ?
C1 Re1 C2 87.5(3) . . ?
C1 Re1 C3 89.5(4) . . ?
C2 Re1 I1 92.1(3) . . ?
C2 Re1 S1 173.9(3) . . ?
C2 Re1 N1 96.8(3) . . ?
C3 Re1 I1 176.5(3) . . ?
C3 Re1 S1 96.3(3) . . ?
C3 Re1 N1 99.1(3) . . ?
C3 Re1 C2 89.6(4) . . ?
C18 S1 Re1 99.2(3) . . ?
C18 S1 C25 100.6(4) . . ?
C25 S1 Re1 112.6(3) . . ?
C18 S2 C19 103.3(4) . . ?
C4 N1 Re1 127.9(5) . . ?
C4 N1 C17 116.0(7) . . ?
C17 N1 Re1 114.2(5) . . ?
O1 C1 Re1 176.6(8) . . ?
O2 C2 Re1 177.4(7) . . ?
O3 C3 Re1 178.5(8) . . ?
N1 C4 C5 118.7(7) . . ?
N1 C4 C11 123.4(7) . . ?
C11 C4 C5 117.8(7) . . ?
C6 C5 C4 117.8(7) . . ?
C10 C5 C4 122.4(7) . . ?
C10 C5 C6 119.5(7) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(8) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(8) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(8) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.3(8) . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C4 120.2(7) . . ?
C16 C11 C4 120.4(7) . . ?
C16 C11 C12 119.4(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(7) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(8) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(8) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(8) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.2(7) . . ?
C15 C16 H16 119.9 . . ?
N1 C17 H17 117.9 . . ?
C18 C17 N1 124.2(7) . . ?
C18 C17 H17 117.9 . . ?
S2 C18 S1 119.4(4) . . ?
C17 C18 S1 120.0(6) . . ?
C17 C18 S2 120.5(6) . . ?
C20 C19 S2 121.8(7) . . ?
C20 C19 C24 120.6(8) . . ?
C24 C19 S2 117.6(7) . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.4(9) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(9) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(8) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(9) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(9) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 S1 116.4(9) . . ?
C30 C25 S1 122.0(8) . . ?
C30 C25 C26 121.5(11) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.7(15) . . ?
C27 C26 H26 121.1 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(15) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.3(13) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 121.1 . . ?
C28 C29 C30 117.8(14) . . ?
C30 C29 H29 121.1 . . ?
C25 C30 C29 119.8(12) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
S3 Re2 I2 82.50(5) . . ?
N2 Re2 I2 83.77(16) . . ?
N2 Re2 S3 79.94(19) . . ?
C31 Re2 I2 87.0(2) . . ?
C31 Re2 S3 93.3(2) . . ?
C31 Re2 N2 169.2(3) . . ?
C31 Re2 C32 88.3(3) . . ?
C32 Re2 I2 92.1(2) . . ?
C32 Re2 S3 174.3(3) . . ?
C32 Re2 N2 97.6(3) . . ?
C33 Re2 I2 176.5(3) . . ?
C33 Re2 S3 95.2(3) . . ?
C33 Re2 N2 98.5(3) . . ?
C33 Re2 C31 90.5(4) . . ?
C33 Re2 C32 90.2(4) . . ?
C48 S3 Re2 98.8(3) . . ?
C48 S3 C55 100.0(4) . . ?
C55 S3 Re2 113.0(3) . . ?
C48 S4 C49 102.8(4) . . ?
C34 N2 Re2 126.5(5) . . ?
C34 N2 C47 115.8(6) . . ?
C47 N2 Re2 115.4(5) . . ?
O4 C31 Re2 177.8(8) . . ?
O5 C32 Re2 177.8(8) . . ?
O6 C33 Re2 177.1(8) . . ?
N2 C34 C35 118.7(7) . . ?
N2 C34 C41 123.2(7) . . ?
C41 C34 C35 118.1(7) . . ?
C36 C35 C34 118.6(7) . . ?
C40 C35 C34 122.3(7) . . ?
C40 C35 C36 118.8(7) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(8) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(8) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(8) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.7 . . ?
C40 C39 C38 118.5(8) . . ?
C40 C39 H39 120.7 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.7(8) . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C34 120.7(7) . . ?
C46 C41 C34 120.9(7) . . ?
C46 C41 C42 118.4(8) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.9(7) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.5(8) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.1(8) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 119.1(8) . . ?
C46 C45 H45 120.5 . . ?
C41 C46 C45 120.9(7) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
N2 C47 H47 118.3 . . ?
C48 C47 N2 123.5(7) . . ?
C48 C47 H47 118.3 . . ?
S4 C48 S3 118.6(5) . . ?
C47 C48 S3 120.3(6) . . ?
C47 C48 S4 120.6(6) . . ?
C50 C49 S4 116.5(7) . . ?
C54 C49 S4 122.9(7) . . ?
C54 C49 C50 120.5(8) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.8(9) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.9(9) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(9) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.1(9) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 119.5(9) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 S3 122.8(7) . . ?
C56 C55 C60 120.7(9) . . ?
C60 C55 S3 116.5(8) . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.0(11) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.0(12) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.5(11) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 120.8 . . ?
C58 C59 C60 118.4(12) . . ?
C60 C59 H59 120.8 . . ?
C55 C60 H60 120.3 . . ?
C59 C60 C55 119.3(12) . . ?
C59 C60 H60 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S1 C18 S2 177.6(4) . . . . ?
Re1 S1 C18 C17 2.6(7) . . . . ?
Re1 S1 C25 C26 125.6(8) . . . . ?
Re1 S1 C25 C30 -59.0(9) . . . . ?
Re1 N1 C4 C5 40.2(9) . . . . ?
Re1 N1 C4 C11 -139.0(6) . . . . ?
Re1 N1 C17 C18 -14.6(10) . . . . ?
S1 C25 C26 C27 -178.8(11) . . . . ?
S1 C25 C30 C29 -178.7(9) . . . . ?
S2 C19 C20 C21 178.6(7) . . . . ?
S2 C19 C24 C23 -177.5(8) . . . . ?
N1 C4 C5 C6 41.0(10) . . . . ?
N1 C4 C5 C10 -145.7(7) . . . . ?
N1 C4 C11 C12 -143.5(8) . . . . ?
N1 C4 C11 C16 38.5(11) . . . . ?
N1 C17 C18 S1 7.6(11) . . . . ?
N1 C17 C18 S2 -167.4(6) . . . . ?
C4 N1 C17 C18 -180.0(7) . . . . ?
C4 C5 C6 C7 176.1(7) . . . . ?
C4 C5 C10 C9 -175.5(7) . . . . ?
C4 C11 C12 C13 178.7(7) . . . . ?
C4 C11 C16 C15 -179.8(8) . . . . ?
C5 C4 C11 C12 37.3(10) . . . . ?
C5 C4 C11 C16 -140.7(7) . . . . ?
C5 C6 C7 C8 -0.5(12) . . . . ?
C6 C5 C10 C9 -2.3(11) . . . . ?
C6 C7 C8 C9 -1.8(12) . . . . ?
C7 C8 C9 C10 2.0(12) . . . . ?
C8 C9 C10 C5 0.0(11) . . . . ?
C10 C5 C6 C7 2.5(11) . . . . ?
C11 C4 C5 C6 -139.8(7) . . . . ?
C11 C4 C5 C10 33.6(10) . . . . ?
C11 C12 C13 C14 1.7(12) . . . . ?
C12 C11 C16 C15 2.2(12) . . . . ?
C12 C13 C14 C15 0.9(13) . . . . ?
C13 C14 C15 C16 -2.0(13) . . . . ?
C14 C15 C16 C11 0.4(13) . . . . ?
C16 C11 C12 C13 -3.2(12) . . . . ?
C17 N1 C4 C5 -156.7(6) . . . . ?
C17 N1 C4 C11 24.1(10) . . . . ?
C18 S1 C25 C26 -129.6(8) . . . . ?
C18 S1 C25 C30 45.8(9) . . . . ?
C18 S2 C19 C20 36.4(9) . . . . ?
C18 S2 C19 C24 -144.7(8) . . . . ?
C19 S2 C18 S1 54.2(6) . . . . ?
C19 S2 C18 C17 -130.8(7) . . . . ?
C19 C20 C21 C22 0.5(14) . . . . ?
C20 C19 C24 C23 1.4(15) . . . . ?
C20 C21 C22 C23 -1.8(15) . . . . ?
C21 C22 C23 C24 2.9(16) . . . . ?
C22 C23 C24 C19 -2.8(16) . . . . ?
C24 C19 C20 C21 -0.3(14) . . . . ?
C25 S1 C18 S2 62.4(6) . . . . ?
C25 S1 C18 C17 -112.7(7) . . . . ?
C25 C26 C27 C28 -6(2) . . . . ?
C26 C25 C30 C29 -3.5(17) . . . . ?
C26 C27 C28 C29 5(3) . . . . ?
C27 C28 C29 C30 -3(2) . . . . ?
C28 C29 C30 C25 1.7(19) . . . . ?
C30 C25 C26 C27 5.8(18) . . . . ?
Re2 S3 C48 S4 178.0(4) . . . . ?
Re2 S3 C48 C47 5.7(7) . . . . ?
Re2 S3 C55 C56 -60.5(9) . . . . ?
Re2 S3 C55 C60 120.5(8) . . . . ?
Re2 N2 C34 C35 41.5(9) . . . . ?
Re2 N2 C34 C41 -139.0(6) . . . . ?
Re2 N2 C47 C48 -15.0(10) . . . . ?
S3 C55 C56 C57 179.3(9) . . . . ?
S3 C55 C60 C59 -178.6(10) . . . . ?
S4 C49 C50 C51 -177.2(7) . . . . ?
S4 C49 C54 C53 178.6(7) . . . . ?
N2 C34 C35 C36 39.5(10) . . . . ?
N2 C34 C35 C40 -146.8(7) . . . . ?
N2 C34 C41 C42 -142.7(8) . . . . ?
N2 C34 C41 C46 39.7(11) . . . . ?
N2 C47 C48 S3 5.3(11) . . . . ?
N2 C47 C48 S4 -166.9(6) . . . . ?
C34 N2 C47 C48 -178.7(7) . . . . ?
C34 C35 C36 C37 176.3(7) . . . . ?
C34 C35 C40 C39 -175.7(7) . . . . ?
C34 C41 C42 C43 179.9(8) . . . . ?
C34 C41 C46 C45 179.7(8) . . . . ?
C35 C34 C41 C42 36.9(10) . . . . ?
C35 C34 C41 C46 -140.8(8) . . . . ?
C35 C36 C37 C38 -1.1(12) . . . . ?
C36 C35 C40 C39 -2.0(11) . . . . ?
C36 C37 C38 C39 -0.6(12) . . . . ?
C37 C38 C39 C40 1.0(12) . . . . ?
C38 C39 C40 C35 0.3(11) . . . . ?
C40 C35 C36 C37 2.4(11) . . . . ?
C41 C34 C35 C36 -140.1(7) . . . . ?
C41 C34 C35 C40 33.7(10) . . . . ?
C41 C42 C43 C44 1.9(13) . . . . ?
C42 C41 C46 C45 2.0(12) . . . . ?
C42 C43 C44 C45 -0.9(13) . . . . ?
C43 C44 C45 C46 0.5(13) . . . . ?
C44 C45 C46 C41 -1.1(13) . . . . ?
C46 C41 C42 C43 -2.4(12) . . . . ?
C47 N2 C34 C35 -156.9(6) . . . . ?
C47 N2 C34 C41 22.6(10) . . . . ?
C48 S3 C55 C56 43.6(9) . . . . ?
C48 S3 C55 C60 -135.4(8) . . . . ?
C48 S4 C49 C50 -148.1(7) . . . . ?
C48 S4 C49 C54 35.3(9) . . . . ?
C49 S4 C48 S3 56.6(6) . . . . ?
C49 S4 C48 C47 -131.1(7) . . . . ?
C49 C50 C51 C52 -1.6(15) . . . . ?
C50 C49 C54 C53 2.1(14) . . . . ?
C50 C51 C52 C53 2.0(16) . . . . ?
C51 C52 C53 C54 -0.3(16) . . . . ?
C52 C53 C54 C49 -1.7(15) . . . . ?
C54 C49 C50 C51 -0.5(14) . . . . ?
C55 S3 C48 S4 62.7(6) . . . . ?
C55 S3 C48 C47 -109.6(7) . . . . ?
C55 C56 C57 C58 0.9(18) . . . . ?
C56 C55 C60 C59 2.3(18) . . . . ?
C56 C57 C58 C59 -1(2) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C58 C59 C60 C55 -2(2) . . . . ?
C60 C55 C56 C57 -1.7(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.653 0.000 0.000 220.8 61.3 '1.5 DCM'
2 -0.213 0.500 0.500 237.2 55.1 '1.32 DCM'
3 0.233 0.672 0.178 8.9 0.0 ?
4 0.767 0.328 0.822 8.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, heptane'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_mk2m
_database_code_depnum_ccdc_archive 'CCDC 2008634'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;TU Dortmund University
Germany
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2020-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H25 Br N O3 Re S2'
_chemical_formula_sum            'C24 H25 Br N O3 Re S2'
_chemical_formula_weight         705.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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                   13.812(3)
_cell_length_b                   18.927(3)
_cell_length_c                   19.852(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5189.5(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    99
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.8
_shelx_estimated_absorpt_T_max   0.361
_shelx_estimated_absorpt_T_min   0.249
_exptl_absorpt_coefficient_mu    6.409
_exptl_absorpt_correction_T_max  0.616219
_exptl_absorpt_correction_T_min  0.3605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS v.2.10 (Bruker,2003) was used for absorption correction. R(int) was 0.0849 before and 0.0300 after correction. The Ratio of minimum to maximum transmission is 0.6162. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42398
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5003
_reflns_number_total             5654
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+3.3361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 0.22792(2) 0.21449(2) 0.55055(2) 0.02781(6) Uani 1 1 d . . . . .
C1 C 0.43328(18) 0.13344(13) 0.71064(13) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.3672(2) 0.26122(14) 0.67498(14) 0.0297(6) Uani 1 1 d . . . . .
C3 C 0.24723(19) 0.15620(13) 0.70455(13) 0.0247(5) Uani 1 1 d . . . . .
C4 C 0.26386(17) 0.02109(12) 0.59199(12) 0.0195(5) Uani 1 1 d . . . . .
C5 C 0.24212(18) 0.00157(13) 0.66270(12) 0.0220(5) Uani 1 1 d . . . . .
C6 C 0.3179(2) -0.01227(14) 0.70623(14) 0.0302(6) Uani 1 1 d . . . . .
H6 H 0.3828 -0.0080 0.6909 0.036 Uiso 1 1 calc R . . . .
C7 C 0.2997(3) -0.03230(16) 0.77211(15) 0.0436(8) Uani 1 1 d . . . . .
H7 H 0.3520 -0.0424 0.8017 0.052 Uiso 1 1 calc R . . . .
C8 C 0.2057(3) -0.03756(15) 0.79470(15) 0.0461(9) Uani 1 1 d . . . . .
H8 H 0.1933 -0.0502 0.8402 0.055 Uiso 1 1 calc R . . . .
C9 C 0.1298(3) -0.02464(16) 0.75181(16) 0.0415(8) Uani 1 1 d . . . . .
H9 H 0.0652 -0.0284 0.7678 0.050 Uiso 1 1 calc R . . . .
C10 C 0.14704(19) -0.00607(14) 0.68527(16) 0.0321(6) Uani 1 1 d . . . . .
H10 H 0.0944 0.0014 0.6553 0.038 Uiso 1 1 calc R . . . .
C11 C 0.20699(17) -0.01465(13) 0.53843(12) 0.0216(5) Uani 1 1 d . . . . .
C12 C 0.16177(18) 0.02581(15) 0.48905(14) 0.0278(6) Uani 1 1 d . . . . .
H12 H 0.1723 0.0754 0.4873 0.033 Uiso 1 1 calc R . . . .
C13 C 0.1012(2) -0.00633(16) 0.44235(14) 0.0361(7) Uani 1 1 d . . . . .
H13 H 0.0693 0.0214 0.4093 0.043 Uiso 1 1 calc R . . . .
C14 C 0.0873(2) -0.07900(17) 0.44393(15) 0.0405(7) Uani 1 1 d . . . . .
H14 H 0.0464 -0.1009 0.4117 0.049 Uiso 1 1 calc R . . . .
C15 C 0.1327(2) -0.11921(16) 0.49214(16) 0.0397(7) Uani 1 1 d . . . . .
H15 H 0.1241 -0.1690 0.4924 0.048 Uiso 1 1 calc R . . . .
C16 C 0.1911(2) -0.08755(14) 0.54049(14) 0.0298(6) Uani 1 1 d . . . . .
H16 H 0.2202 -0.1154 0.5748 0.036 Uiso 1 1 calc R . . . .
N N 0.33066(14) 0.06867(10) 0.58003(10) 0.0180(4) Uani 1 1 d . . . . .
C19 C 0.37294(16) 0.06936(12) 0.51522(12) 0.0188(5) Uani 1 1 d . . . . .
H19 H 0.3520 0.0352 0.4833 0.023 Uiso 1 1 calc R . . . .
C20 C 0.44089(17) 0.11568(12) 0.49659(11) 0.0191(5) Uani 1 1 d . . . . .
C21 C 0.50157(18) 0.19295(13) 0.38337(13) 0.0246(5) Uani 1 1 d . . . . .
H21 H 0.5319 0.2276 0.4150 0.029 Uiso 1 1 calc R . . . .
C22 C 0.3977(2) 0.21543(15) 0.36988(14) 0.0329(6) Uani 1 1 d . . . . .
H22A H 0.3971 0.2635 0.3516 0.049 Uiso 1 1 calc GR . . . .
H22B H 0.3609 0.2143 0.4121 0.049 Uiso 1 1 calc GR . . . .
H22C H 0.3682 0.1830 0.3373 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.5625(2) 0.18923(16) 0.31950(14) 0.0359(7) Uani 1 1 d . . . . .
H23A H 0.5330 0.1558 0.2879 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.6280 0.1733 0.3308 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.5657 0.2361 0.2987 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.59625(18) 0.17531(14) 0.56982(13) 0.0258(6) Uani 1 1 d . . . . .
H24 H 0.6339 0.1794 0.5270 0.031 Uiso 1 1 calc R . . . .
C25 C 0.6175(2) 0.10327(15) 0.60004(14) 0.0315(6) Uani 1 1 d . . . . .
H25A H 0.6877 0.0961 0.6023 0.047 Uiso 1 1 calc GR . . . .
H25B H 0.5883 0.0665 0.5718 0.047 Uiso 1 1 calc GR . . . .
H25C H 0.5901 0.1007 0.6455 0.047 Uiso 1 1 calc GR . . . .
C26 C 0.6257(2) 0.23655(17) 0.61518(15) 0.0372(7) Uani 1 1 d . . . . .
H26A H 0.5879 0.2348 0.6570 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.6132 0.2813 0.5920 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.6948 0.2329 0.6258 0.056 Uiso 1 1 calc GR . . . .
O1 O 0.47691(14) 0.11425(12) 0.75681(10) 0.0387(5) Uani 1 1 d . . . . .
O2 O 0.3773(2) 0.31809(11) 0.69332(12) 0.0521(6) Uani 1 1 d . . . . .
O3 O 0.18717(16) 0.15295(11) 0.74433(11) 0.0418(5) Uani 1 1 d . . . . .
Re Re 0.35126(2) 0.16771(2) 0.64104(2) 0.01734(4) Uani 1 1 d . . . . .
S1 S 0.50695(4) 0.10441(3) 0.42165(3) 0.02325(13) Uani 1 1 d . . . . .
S2 S 0.46754(4) 0.18879(3) 0.54944(3) 0.01911(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Re 2.6293(4) . ?
C1 O1 1.155(3) . ?
C1 Re 1.901(3) . ?
C2 O2 1.145(3) . ?
C2 Re 1.906(3) . ?
C3 O3 1.147(3) . ?
C3 Re 1.924(3) . ?
C4 C5 1.482(3) . ?
C4 C11 1.485(3) . ?
C4 N 1.311(3) . ?
C5 C6 1.383(4) . ?
C5 C10 1.395(3) . ?
C6 C7 1.385(4) . ?
C7 C8 1.377(5) . ?
C8 C9 1.372(5) . ?
C9 C10 1.388(4) . ?
C11 C12 1.392(4) . ?
C11 C16 1.398(3) . ?
C12 C13 1.389(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.374(4) . ?
C15 C16 1.390(4) . ?
N C19 1.413(3) . ?
N Re 2.2498(19) . ?
C19 C20 1.336(3) . ?
C20 S1 1.758(2) . ?
C20 S2 1.775(2) . ?
C21 C22 1.520(4) . ?
C21 C23 1.523(4) . ?
C21 S1 1.842(3) . ?
C24 C25 1.518(4) . ?
C24 C26 1.523(4) . ?
C24 S2 1.841(3) . ?
Re S2 2.4586(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re 174.1(2) . . ?
O2 C2 Re 177.8(3) . . ?
O3 C3 Re 175.9(2) . . ?
C5 C4 C11 117.2(2) . . ?
N C4 C5 119.0(2) . . ?
N C4 C11 123.8(2) . . ?
C6 C5 C4 119.1(2) . . ?
C6 C5 C10 119.5(3) . . ?
C10 C5 C4 121.4(2) . . ?
C5 C6 C7 120.3(3) . . ?
C8 C7 C6 119.9(3) . . ?
C9 C8 C7 120.3(3) . . ?
C8 C9 C10 120.3(3) . . ?
C9 C10 C5 119.6(3) . . ?
C12 C11 C4 119.4(2) . . ?
C12 C11 C16 119.6(2) . . ?
C16 C11 C4 120.8(2) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 C14 120.1(3) . . ?
C15 C14 C13 120.1(3) . . ?
C14 C15 C16 120.5(3) . . ?
C15 C16 C11 119.8(3) . . ?
C4 N C19 117.5(2) . . ?
C4 N Re 124.33(16) . . ?
C19 N Re 115.48(14) . . ?
C20 C19 N 123.2(2) . . ?
C19 C20 S1 121.27(18) . . ?
C19 C20 S2 119.56(18) . . ?
S1 C20 S2 119.15(13) . . ?
C22 C21 C23 112.8(2) . . ?
C22 C21 S1 111.44(18) . . ?
C23 C21 S1 106.20(18) . . ?
C25 C24 C26 113.5(2) . . ?
C25 C24 S2 113.43(18) . . ?
C26 C24 S2 106.38(19) . . ?
C1 Re Br 176.10(7) . . ?
C1 Re C2 89.49(11) . . ?
C1 Re C3 85.99(11) . . ?
C1 Re N 100.51(9) . . ?
C1 Re S2 101.75(8) . . ?
C2 Re Br 90.21(8) . . ?
C2 Re C3 87.69(11) . . ?
C2 Re N 168.05(10) . . ?
C2 Re S2 92.03(8) . . ?
C3 Re Br 90.11(8) . . ?
C3 Re N 99.44(9) . . ?
C3 Re S2 172.25(8) . . ?
N Re Br 80.26(5) . . ?
N Re S2 79.61(5) . . ?
S2 Re Br 82.14(2) . . ?
C20 S1 C21 102.58(11) . . ?
C20 S2 C24 102.83(11) . . ?
C20 S2 Re 100.09(8) . . ?
C24 S2 Re 116.47(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b1539_0m
_database_code_depnum_ccdc_archive 'CCDC 2008633'
loop_
_audit_author_name
_audit_author_address
'Carsten Strohmann'
;TU Dortmund University
Germany
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_audit_creation_date             2019-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H25 Cl N O3 Re S2'
_chemical_formula_sum            'C38 H25 Cl N O3 Re S2'
_chemical_formula_weight         829.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.3652(8)
_cell_length_b                   21.7884(7)
_cell_length_c                   6.1889(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3150.71(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.590
_cell_measurement_theta_min      2.557
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.067
_exptl_absorpt_coefficient_mu    4.115
_exptl_absorpt_correction_T_max  0.5678
_exptl_absorpt_correction_T_min  0.4505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1196 before and 0.0563 after correction. The Ratio of minimum to maximum transmission is 0.7934. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          1.428
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            51592
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.996
_diffrn_reflns_theta_min         2.556
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11854
_reflns_number_total             13827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.622
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 
;
 Flack x determined using 4854 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(3)
_refine_ls_extinction_coef       0.00027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         13827
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0114P)²+3.8715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.19553(2) 0.28141(2) 1.09434(3) 0.00988(3) Uani 1 1 d . . . . .
Cl1 Cl 0.25668(4) 0.30113(5) 1.41460(15) 0.01447(17) Uani 1 1 d . . . . .
S1 S 0.21137(4) 0.39299(4) 1.06249(16) 0.01185(19) Uani 1 1 d . . . . .
S2 S 0.30335(5) 0.46528(5) 0.84847(19) 0.01730(19) Uani 1 1 d . . . . .
O1 O 0.07773(14) 0.30365(16) 1.2977(5) 0.0203(6) Uani 1 1 d . . . . .
O2 O 0.17739(15) 0.14609(14) 1.2163(5) 0.0199(6) Uani 1 1 d . . . . .
O3 O 0.13183(14) 0.25078(16) 0.6759(5) 0.0199(6) Uani 1 1 d . . . . .
N1 N 0.28163(15) 0.28122(15) 0.9415(5) 0.0109(5) Uani 1 1 d . . . . .
C1 C 0.12281(18) 0.29448(19) 1.2271(6) 0.0135(7) Uani 1 1 d . . . . .
C2 C 0.18676(17) 0.19578(19) 1.1672(7) 0.0146(7) Uani 1 1 d . . . . .
C3 C 0.15640(18) 0.26439(19) 0.8309(7) 0.0143(7) Uani 1 1 d . . . . .
C4 C 0.31530(17) 0.23375(18) 0.9177(6) 0.0116(7) Uani 1 1 d . . . . .
C5 C 0.29183(18) 0.17093(18) 0.8965(7) 0.0141(7) Uani 1 1 d . . . . .
C6 C 0.25539(19) 0.15737(18) 0.7262(7) 0.0148(7) Uani 1 1 d . . . . .
H6 H 0.243981 0.188786 0.628864 0.018 Uiso 1 1 calc R . . . .
C7 C 0.2356(2) 0.0977(2) 0.6982(7) 0.0176(8) Uani 1 1 d . . . . .
H7 H 0.211609 0.087998 0.578897 0.021 Uiso 1 1 calc R . . . .
C8 C 0.25082(19) 0.05232(19) 0.8449(7) 0.0175(8) Uani 1 1 d . . . . .
H8 H 0.235849 0.012007 0.829742 0.021 Uiso 1 1 calc R . . . .
C9 C 0.28790(19) 0.06575(19) 1.0134(8) 0.0181(8) Uani 1 1 d . . . . .
H9 H 0.298320 0.034520 1.113044 0.022 Uiso 1 1 calc R . . . .
C10 C 0.30989(18) 0.12459(18) 1.0374(7) 0.0160(8) Uani 1 1 d . . . . .
H10 H 0.336866 0.133270 1.148117 0.019 Uiso 1 1 calc R . . . .
C11 C 0.37855(17) 0.24037(18) 0.9083(7) 0.0133(7) Uani 1 1 d . . . . .
C12 C 0.4097(2) 0.2232(2) 0.7256(7) 0.0198(8) Uani 1 1 d . . . . .
H12 H 0.390615 0.205764 0.604727 0.024 Uiso 1 1 calc R . . . .
C13 C 0.4689(2) 0.2318(2) 0.7210(9) 0.0253(10) Uani 1 1 d . . . . .
H13 H 0.490065 0.221800 0.594656 0.030 Uiso 1 1 calc R . . . .
C14 C 0.4968(2) 0.2550(2) 0.9011(9) 0.0257(10) Uani 1 1 d . . . . .
H14 H 0.537117 0.260734 0.898323 0.031 Uiso 1 1 calc R . . . .
C15 C 0.46620(17) 0.26964(18) 1.0839(13) 0.0221(8) Uani 1 1 d . . . . .
H15 H 0.485858 0.283704 1.208798 0.027 Uiso 1 1 calc R . . . .
C16 C 0.40743(15) 0.26423(17) 1.0884(12) 0.0176(7) Uani 1 1 d . . . . .
H16 H 0.386591 0.276597 1.212853 0.021 Uiso 1 1 calc R . . . .
C17 C 0.30583(18) 0.33931(18) 0.8993(6) 0.0123(6) Uani 1 1 d . . . . .
H17 H 0.339(2) 0.339(2) 0.838(8) 0.007(11) Uiso 1 1 d . . . . .
C18 C 0.27778(17) 0.39240(18) 0.9233(7) 0.0128(7) Uani 1 1 d . . . . .
C19 C 0.37151(19) 0.44522(19) 0.7410(7) 0.0156(8) Uani 1 1 d . . . . .
C20 C 0.37542(19) 0.4206(2) 0.5293(7) 0.0161(7) Uani 1 1 d . . . . .
H20 H 0.342213 0.417047 0.441640 0.019 Uiso 1 1 calc R . . . .
C21 C 0.4278(2) 0.4021(2) 0.4526(7) 0.0183(8) Uani 1 1 d . . . . .
H21 H 0.430492 0.385794 0.310585 0.022 Uiso 1 1 calc R . . . .
C22 C 0.47787(16) 0.40675(16) 0.5809(11) 0.0166(7) Uani 1 1 d . . . . .
C23 C 0.5324(2) 0.3868(2) 0.5077(8) 0.0209(9) Uani 1 1 d . . . . .
H23 H 0.535953 0.370215 0.366447 0.025 Uiso 1 1 calc R . . . .
C24 C 0.5795(2) 0.3910(2) 0.6355(8) 0.0241(11) Uani 1 1 d . . . . .
H24 H 0.615365 0.376736 0.583820 0.029 Uiso 1 1 calc R . . . .
C25 C 0.5752(2) 0.4165(2) 0.8461(8) 0.0243(9) Uani 1 1 d . . . . .
H25 H 0.608327 0.419527 0.934702 0.029 Uiso 1 1 calc R . . . .
C26 C 0.5233(2) 0.4367(2) 0.9213(8) 0.0209(9) Uani 1 1 d . . . . .
H26 H 0.520771 0.453956 1.062028 0.025 Uiso 1 1 calc R . . . .
C27 C 0.47373(19) 0.43232(19) 0.7925(7) 0.0158(8) Uani 1 1 d . . . . .
C28 C 0.4192(2) 0.45164(18) 0.8681(7) 0.0161(8) Uani 1 1 d . . . . .
H28 H 0.415765 0.469158 1.008106 0.019 Uiso 1 1 calc R . . . .
C29 C 0.16381(17) 0.43230(18) 0.8840(6) 0.0119(7) Uani 1 1 d . . . . .
C30 C 0.13855(18) 0.48437(18) 0.9637(6) 0.0129(7) Uani 1 1 d . . . . .
H30 H 0.147976 0.498336 1.104672 0.015 Uiso 1 1 calc R . . . .
C31 C 0.09840(18) 0.51761(18) 0.8373(7) 0.0140(7) Uani 1 1 d . . . . .
C32 C 0.07294(19) 0.57285(19) 0.9114(8) 0.0174(8) Uani 1 1 d . . . . .
H32 H 0.081842 0.587956 1.051372 0.021 Uiso 1 1 calc R . . . .
C33 C 0.0357(2) 0.6045(2) 0.7823(8) 0.0216(9) Uani 1 1 d . . . . .
H33 H 0.019453 0.641892 0.832257 0.026 Uiso 1 1 calc R . . . .
C34 C 0.02103(17) 0.58195(18) 0.5751(11) 0.0214(9) Uani 1 1 d . . . . .
H34 H -0.005127 0.604118 0.487238 0.026 Uiso 1 1 calc R . . . .
C35 C 0.04442(19) 0.5283(2) 0.5005(7) 0.0189(8) Uani 1 1 d . . . . .
H35 H 0.033956 0.513316 0.361854 0.023 Uiso 1 1 calc R . . . .
C36 C 0.08396(18) 0.49485(18) 0.6277(7) 0.0156(9) Uani 1 1 d . . . . .
C37 C 0.11087(19) 0.44019(19) 0.5526(6) 0.0158(8) Uani 1 1 d . . . . .
H37 H 0.100983 0.424516 0.414349 0.019 Uiso 1 1 calc R . . . .
C38 C 0.15048(19) 0.40977(19) 0.6742(7) 0.0151(7) Uani 1 1 d . . . . .
H38 H 0.168860 0.374103 0.619614 0.018 Uiso 1 1 calc R . . . .


_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 Cl1 2.4809(10) . ?
Re1 S1 2.4672(9) . ?
Re1 N1 2.223(3) . ?
Re1 C1 1.909(4) . ?
Re1 C2 1.930(4) . ?
Re1 C3 1.906(4) . ?
S1 C18 1.775(4) . ?
S1 C29 1.786(4) . ?
S2 C18 1.759(4) . ?
S2 C19 1.780(5) . ?
O1 C1 1.158(5) . ?
O2 C2 1.146(5) . ?
O3 C3 1.157(5) . ?
N1 C4 1.308(5) . ?
N1 C17 1.411(5) . ?
C4 C5 1.480(6) . ?
C4 C11 1.486(6) . ?
C5 C6 1.386(6) . ?
C5 C10 1.399(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(6) . ?
C11 C16 1.403(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.87(5) . ?
C17 C18 1.338(5) . ?
C19 C20 1.418(6) . ?
C19 C28 1.371(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.418(7) . ?
C22 C23 1.419(6) . ?
C22 C27 1.426(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.358(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.420(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.410(7) . ?
C27 C28 1.421(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(5) . ?
C29 C38 1.422(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.420(6) . ?
C31 C32 1.419(6) . ?
C31 C36 1.429(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.415(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.415(6) . ?
C36 C37 1.424(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.365(6) . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Re1 Cl1 78.86(3) . . ?
N1 Re1 Cl1 79.58(9) . . ?
N1 Re1 S1 80.33(9) . . ?
C1 Re1 Cl1 98.22(13) . . ?
C1 Re1 S1 91.20(13) . . ?
C1 Re1 N1 171.50(15) . . ?
C1 Re1 C2 87.08(17) . . ?
C2 Re1 Cl1 92.41(12) . . ?
C2 Re1 S1 170.77(12) . . ?
C2 Re1 N1 101.17(15) . . ?
C3 Re1 Cl1 173.49(13) . . ?
C3 Re1 S1 101.27(13) . . ?
C3 Re1 N1 94.00(15) . . ?
C3 Re1 C1 88.29(17) . . ?
C3 Re1 C2 87.75(17) . . ?
C18 S1 Re1 99.37(13) . . ?
C18 S1 C29 104.32(18) . . ?
C29 S1 Re1 115.38(14) . . ?
C18 S2 C19 100.42(19) . . ?
C4 N1 Re1 126.4(3) . . ?
C4 N1 C17 116.6(3) . . ?
C17 N1 Re1 116.1(3) . . ?
O1 C1 Re1 176.5(4) . . ?
O2 C2 Re1 174.7(4) . . ?
O3 C3 Re1 176.0(4) . . ?
N1 C4 C5 121.2(4) . . ?
N1 C4 C11 121.7(4) . . ?
C5 C4 C11 117.1(3) . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 C10 120.3(4) . . ?
C10 C5 C4 120.0(4) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 120.4 . . ?
C9 C10 C5 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C4 121.6(4) . . ?
C12 C11 C16 119.5(4) . . ?
C16 C11 C4 118.9(4) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.6(6) . . ?
C15 C16 H16 120.2 . . ?
N1 C17 H17 116(3) . . ?
C18 C17 N1 124.0(4) . . ?
C18 C17 H17 120(3) . . ?
S2 C18 S1 114.7(2) . . ?
C17 C18 S1 119.3(3) . . ?
C17 C18 S2 125.8(3) . . ?
C20 C19 S2 119.7(4) . . ?
C28 C19 S2 119.2(3) . . ?
C28 C19 C20 121.1(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 122.7(5) . . ?
C21 C22 C27 119.1(4) . . ?
C23 C22 C27 118.3(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 119.3(4) . . ?
C26 C27 C28 122.0(4) . . ?
C28 C27 C22 118.6(4) . . ?
C19 C28 C27 120.6(4) . . ?
C19 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 S1 116.2(3) . . ?
C30 C29 C38 121.3(4) . . ?
C38 C29 S1 122.4(3) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C36 118.6(4) . . ?
C32 C31 C30 122.1(4) . . ?
C32 C31 C36 119.3(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 118.7(4) . . ?
C35 C36 C37 122.5(4) . . ?
C37 C36 C31 118.8(4) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.7(4) . . ?
C38 C37 H37 119.1 . . ?
C29 C38 H38 120.5 . . ?
C37 C38 C29 118.9(4) . . ?
C37 C38 H38 120.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
