# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_4a
_database_code_depnum_ccdc_archive 'CCDC 1534149'
_audit_update_record             
;
2017-02-22 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'hexacarbonylbis(μ-benzenetellurolato)(μ-pyridazine-\kN1:\kN2)dirhenium0.5(dichloromethane solvate)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 N2 O6 Re2 Te2, 0.5(C1 H2 Cl2)'
_chemical_formula_sum            'C22.50 H15 Cl N2 O6 Re2 Te2'
_chemical_formula_weight         1072.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.7418(5)
_cell_length_b                   18.5045(8)
_cell_length_c                   12.0354(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.4940(10)
_cell_angle_gamma                90
_cell_volume                     2610.14(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      29.53

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            red
_exptl_crystal_preparation       
;
Crystals were obtained by slow diffusion of n-hexane in a dichloromethane
solution at 248 K.
;
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.729
_exptl_crystal_F_000             1932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.601
_shelx_estimated_absorpt_T_min   0.258
_shelx_estimated_absorpt_T_max   0.390
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_T_max  0.390
_exptl_absorpt_process_details   
;
SADABS-2012/1: Bruker AXS Inc., Madison, Wisconsin, USA.
Reflections employed for parameter determination: 48629
Maximum odd and even orders for spherical harmonics: 3 and 6
Effective data to parameter ratio: 16.5
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Brucker APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
A full sphere of reciprocal space was scanned by 0.5° ω steps, collecting
2160 frames each at 15 s exposure keeping the detector at 6.0 cm from the
sample. Intensity decay was monitored by recollecting the initial 50 frames
at the end of data collection and analysing the duplicate reflections.
;
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            47577
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         29.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6970
_reflns_number_gt                6736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    
;
SIR2014: Burla, M. C.; Caliandro, R.; Carrozzini, B.; Cascarano, G. L.;
Cuocci, C.; Giacovazzo, C.; Mallamo, M.; Mazzone, A.; Polidori, G.
J. Appl. Crystallogr. 48, 2015, 306-309.
;
_computing_structure_refinement  
;
SHELX-2014/7: Sheldrick, G. M.
Acta Crystallogr., Sect. C: Struct. Chem. 71, 2015, 3-8.
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Hydrogen atoms of the ligands (pyridazine and benzenetellurolato) and of the
disordered dichloromethane molecule were placed in idealised positions and
refined riding on their parent atom with an isotropic displacement parameter 1.2
times that of the pertinent parent atom (AFIX 43 and 23).
The disordered dichloromethane molecule was refined anisotropically,
restraining the two carbon-chlorine bond distances to be equal with an
effective standard deviation of 0.005 Å (SADI).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0046P)²+5.8347P] 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         6970
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0361
_refine_ls_wR_factor_gt          0.0358
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6478(2) 0.04973(15) 0.1113(2) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.7893(2) 0.04933(15) 0.2978(2) 0.0184(5) Uani 1 1 d . . . . .
C3 C 0.5623(2) 0.01800(15) 0.3174(2) 0.0195(5) Uani 1 1 d . . . . .
C4 C 0.4954(2) 0.34338(15) 0.1533(2) 0.0191(5) Uani 1 1 d . . . . .
C5 C 0.6312(2) 0.36640(16) 0.3411(2) 0.0204(5) Uani 1 1 d . . . . .
C6 C 0.4089(3) 0.31351(16) 0.3464(3) 0.0225(6) Uani 1 1 d . . . . .
C7 C 0.6077(3) 0.25149(17) 0.5276(2) 0.0230(6) Uani 1 1 d . . . . .
H1 H 0.5822 0.3000 0.5328 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6439(3) 0.21609(17) 0.6250(2) 0.0253(6) Uani 1 1 d . . . . .
H2 H 0.6438 0.2397 0.6951 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6797(3) 0.14607(17) 0.6167(2) 0.0233(6) Uani 1 1 d . . . . .
H3 H 0.7047 0.1190 0.6807 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6778(3) 0.11626(15) 0.5109(2) 0.0203(5) Uani 1 1 d . . . . .
H4 H 0.7025 0.0677 0.5040 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8731(2) 0.25943(15) 0.2796(2) 0.0150(5) Uani 1 1 d . . . . .
C12 C 0.8951(2) 0.33355(15) 0.2864(2) 0.0187(5) Uani 1 1 d . . . . .
H5 H 0.8457 0.3666 0.2470 0.022 Uiso 1 1 calc R U . . .
C13 C 0.9888(2) 0.35907(16) 0.3504(2) 0.0201(5) Uani 1 1 d . . . . .
H6 H 1.0024 0.4096 0.3562 0.024 Uiso 1 1 calc R U . . .
C14 C 1.0626(2) 0.31096(16) 0.4060(2) 0.0194(5) Uani 1 1 d . . . . .
H7 H 1.1270 0.3283 0.4497 0.023 Uiso 1 1 calc R U . . .
C15 C 1.0420(2) 0.23747(17) 0.3975(2) 0.0220(6) Uani 1 1 d . . . . .
H8 H 1.0932 0.2045 0.4347 0.026 Uiso 1 1 calc R U . . .
C16 C 0.9473(2) 0.21122(16) 0.3352(3) 0.0215(6) Uani 1 1 d . . . . .
H9 H 0.9334 0.1607 0.3307 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3259(2) 0.11922(15) 0.2953(2) 0.0186(5) Uani 1 1 d . . . . .
C18 C 0.3317(3) 0.12851(16) 0.4093(3) 0.0227(6) Uani 1 1 d . . . . .
H10 H 0.3891 0.1585 0.4439 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2529(3) 0.09377(16) 0.4741(3) 0.0244(6) Uani 1 1 d . . . . .
H11 H 0.2580 0.0999 0.5526 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1685(3) 0.05099(17) 0.4253(3) 0.0260(6) Uani 1 1 d . . . . .
H12 H 0.1147 0.0281 0.4694 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1626(3) 0.0416(2) 0.3115(3) 0.0401(9) Uani 1 1 d . . . . .
H13 H 0.1048 0.0117 0.2773 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2410(3) 0.0756(2) 0.2460(3) 0.0340(8) Uani 1 1 d . . . . .
H14 H 0.2361 0.0689 0.1676 0.041 Uiso 1 1 calc R U . . .
N1 N 0.64349(19) 0.15157(12) 0.41813(18) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.6068(2) 0.22082(12) 0.42661(19) 0.0160(4) Uani 1 1 d . . . . .
O1 O 0.6478(2) 0.02397(12) 0.02528(18) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.87202(18) 0.01814(12) 0.32253(19) 0.0269(5) Uani 1 1 d . . . . .
O3 O 0.5113(2) -0.02693(12) 0.3581(2) 0.0297(5) Uani 1 1 d . . . . .
O4 O 0.4623(2) 0.37965(12) 0.08089(19) 0.0278(5) Uani 1 1 d . . . . .
O5 O 0.6797(2) 0.41480(13) 0.3803(2) 0.0324(5) Uani 1 1 d . . . . .
O6 O 0.3250(2) 0.33205(15) 0.3816(2) 0.0384(6) Uani 1 1 d . . . . .
Te1 Te 0.73033(2) 0.22533(2) 0.17510(2) 0.01353(4) Uani 1 1 d . . . . .
Te2 Te 0.44347(2) 0.16345(2) 0.18499(2) 0.01563(4) Uani 1 1 d . . . . .
Re1 Re 0.64695(2) 0.09550(2) 0.25566(2) 0.01351(3) Uani 1 1 d . . . . .
Re2 Re 0.54616(2) 0.28558(2) 0.27941(2) 0.01396(3) Uani 1 1 d . . . . .
C23 C 0.4470(6) 0.4891(2) 0.4530(5) 0.0336(15) Uani 0.5 1 d D . P . .
H15 H 0.3665 0.5051 0.4532 0.040 Uiso 0.5 1 calc R U P . .
H16 H 0.4532 0.4585 0.3862 0.040 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.47189(10) 0.43532(6) 0.56495(11) 0.0571(3) Uani 1 1 d 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 1.140(4) . ?
C1 Re1 1.933(3) . ?
C2 O2 1.153(4) . ?
C2 Re1 1.918(3) . ?
C3 O3 1.151(4) . ?
C3 Re1 1.920(3) . ?
C4 O4 1.149(4) . ?
C4 Re2 1.922(3) . ?
C5 O5 1.147(4) . ?
C5 Re2 1.922(3) . ?
C6 O6 1.148(4) . ?
C6 Re2 1.917(3) . ?
C7 N2 1.341(4) . ?
C7 C8 1.386(4) . ?
C7 H1 0.9500 . ?
C8 C9 1.367(4) . ?
C8 H2 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H3 0.9500 . ?
C10 N1 1.335(4) . ?
C10 H4 0.9500 . ?
C11 C16 1.390(4) . ?
C11 C12 1.397(4) . ?
C11 Te1 2.129(3) . ?
C12 C13 1.387(4) . ?
C12 H5 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H6 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H7 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H8 0.9500 . ?
C16 H9 0.9500 . ?
C17 C18 1.381(4) . ?
C17 C22 1.388(4) . ?
C17 Te2 2.135(3) . ?
C18 C19 1.401(4) . ?
C18 H10 0.9500 . ?
C19 C20 1.373(4) . ?
C19 H11 0.9500 . ?
C20 C21 1.378(5) . ?
C20 H12 0.9500 . ?
C21 C22 1.398(4) . ?
C21 H13 0.9500 . ?
C22 H14 0.9500 . ?
N1 N2 1.358(3) . ?
N1 Re1 2.216(2) . ?
N2 Re2 2.220(2) . ?
Te1 Re1 2.7904(2) . ?
Te1 Re2 2.7975(2) . ?
Te2 Re2 2.7722(2) . ?
Te2 Re1 2.7866(2) . ?
C23 Cl1 1.686(4) . ?
C23 Cl1 1.714(4) 3_666 ?
C23 H15 0.9900 . ?
C23 H16 0.9900 . ?
Cl1 C23 1.714(4) 3_666 ?

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 178.7(3) . . ?
O2 C2 Re1 176.4(2) . . ?
O3 C3 Re1 177.4(3) . . ?
O4 C4 Re2 177.0(3) . . ?
O5 C5 Re2 178.0(3) . . ?
O6 C6 Re2 176.5(3) . . ?
N2 C7 C8 123.5(3) . . ?
N2 C7 H1 118.3 . . ?
C8 C7 H1 118.3 . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 H2 121.1 . . ?
C7 C8 H2 121.1 . . ?
C8 C9 C10 117.1(3) . . ?
C8 C9 H3 121.4 . . ?
C10 C9 H3 121.4 . . ?
N1 C10 C9 124.1(3) . . ?
N1 C10 H4 118.0 . . ?
C9 C10 H4 118.0 . . ?
C16 C11 C12 119.6(2) . . ?
C16 C11 Te1 122.8(2) . . ?
C12 C11 Te1 117.49(19) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H5 119.9 . . ?
C11 C12 H5 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H6 120.0 . . ?
C12 C13 H6 120.0 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H7 120.2 . . ?
C13 C14 H7 120.2 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H8 119.5 . . ?
C16 C15 H8 119.5 . . ?
C15 C16 C11 119.5(3) . . ?
C15 C16 H9 120.2 . . ?
C11 C16 H9 120.2 . . ?
C18 C17 C22 119.2(3) . . ?
C18 C17 Te2 125.2(2) . . ?
C22 C17 Te2 115.6(2) . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H10 119.9 . . ?
C19 C18 H10 119.9 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H11 119.7 . . ?
C18 C19 H11 119.7 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H12 120.3 . . ?
C21 C20 H12 120.3 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H13 119.7 . . ?
C22 C21 H13 119.7 . . ?
C17 C22 C21 120.1(3) . . ?
C17 C22 H14 119.9 . . ?
C21 C22 H14 119.9 . . ?
C10 N1 N2 118.7(2) . . ?
C10 N1 Re1 119.22(18) . . ?
N2 N1 Re1 122.08(17) . . ?
C7 N2 N1 118.8(2) . . ?
C7 N2 Re2 118.66(19) . . ?
N1 N2 Re2 122.50(17) . . ?
C11 Te1 Re1 109.29(7) . . ?
C11 Te1 Re2 102.67(7) . . ?
Re1 Te1 Re2 83.682(6) . . ?
C17 Te2 Re2 109.83(8) . . ?
C17 Te2 Re1 102.23(8) . . ?
Re2 Te2 Re1 84.220(6) . . ?
C2 Re1 C3 91.62(12) . . ?
C2 Re1 C1 89.43(12) . . ?
C3 Re1 C1 92.97(12) . . ?
C2 Re1 N1 92.18(10) . . ?
C3 Re1 N1 88.31(10) . . ?
C1 Re1 N1 177.92(10) . . ?
C2 Re1 Te2 177.44(8) . . ?
C3 Re1 Te2 90.05(9) . . ?
C1 Re1 Te2 88.56(8) . . ?
N1 Re1 Te2 89.80(6) . . ?
C2 Re1 Te1 99.01(8) . . ?
C3 Re1 Te1 168.08(8) . . ?
C1 Re1 Te1 92.51(8) . . ?
N1 Re1 Te1 85.94(6) . . ?
Te2 Re1 Te1 79.509(6) . . ?
C6 Re2 C4 87.38(12) . . ?
C6 Re2 C5 93.32(12) . . ?
C4 Re2 C5 90.04(12) . . ?
C6 Re2 N2 92.68(11) . . ?
C4 Re2 N2 178.78(10) . . ?
C5 Re2 N2 88.74(10) . . ?
C6 Re2 Te2 92.09(9) . . ?
C4 Re2 Te2 91.37(8) . . ?
C5 Re2 Te2 174.47(8) . . ?
N2 Re2 Te2 89.85(6) . . ?
C6 Re2 Te1 171.55(9) . . ?
C4 Re2 Te1 94.48(8) . . ?
C5 Re2 Te1 94.92(8) . . ?
N2 Re2 Te1 85.64(6) . . ?
Te2 Re2 Te1 79.632(6) . . ?
Cl1 C23 Cl1 120.8(4) . 3_666 ?
Cl1 C23 H15 107.1 . . ?
Cl1 C23 H15 107.1 3_666 . ?
Cl1 C23 H16 107.1 . . ?
Cl1 C23 H16 107.1 3_666 . ?
H15 C23 H16 106.8 . . ?
C23 Cl1 C23 59.2(4) . 3_666 ?

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
N2 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 N1 0.0(5) . . . . ?
C16 C11 C12 C13 -1.6(4) . . . . ?
Te1 C11 C12 C13 -178.1(2) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C14 C15 C16 C11 0.8(4) . . . . ?
C12 C11 C16 C15 0.4(4) . . . . ?
Te1 C11 C16 C15 176.8(2) . . . . ?
C22 C17 C18 C19 0.4(5) . . . . ?
Te2 C17 C18 C19 -176.7(2) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C18 C17 C22 C21 -0.1(5) . . . . ?
Te2 C17 C22 C21 177.3(3) . . . . ?
C20 C21 C22 C17 0.2(6) . . . . ?
C9 C10 N1 N2 -0.7(4) . . . . ?
C9 C10 N1 Re1 179.7(2) . . . . ?
C8 C7 N2 N1 -0.3(4) . . . . ?
C8 C7 N2 Re2 -179.9(2) . . . . ?
C10 N1 N2 C7 0.8(4) . . . . ?
Re1 N1 N2 C7 -179.6(2) . . . . ?
C10 N1 N2 Re2 -179.54(19) . . . . ?
Re1 N1 N2 Re2 0.1(3) . . . . ?
Cl1 C23 Cl1 C23 0.000(1) 3_666 . . 3_666 ?

_refine_diff_density_max         1.576
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1534148'
_audit_update_record             
;
2017-02-22 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'hexacarbonylbis(μ-benzeneselenolato)(μ-pyridazine-\kN1:\kN2)dirhenium0.5(dichloromethane solvate)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 N2 O6 Re2 Se2, 0.0365(C1 H2 Cl2)'
_chemical_formula_sum            'C22.0365 H14.073 Cl0.073 N2 O6 Re2 Se2'
_chemical_formula_weight         935.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.6624(8)
_cell_length_b                   18.0556(13)
_cell_length_c                   11.5828(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.0070(10)
_cell_angle_gamma                90
_cell_volume                     2433.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.48

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            orange
_exptl_crystal_preparation       
;
Crystals were obtained by slow diffusion of n-hexane in a dichloromethane
solution at 248 K.
;
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_F_000             1710
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    12.982
_shelx_estimated_absorpt_T_min   0.343
_shelx_estimated_absorpt_T_max   0.593
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_process_details   
;
SADABS-2012/1: Bruker AXS Inc., Madison, Wisconsin, USA.
Reflections employed for parameter determination: 31565
Maximum odd and even orders for spherical harmonics: 3 and 6
Effective data to parameter ratio: 12.0
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Brucker APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
A full sphere of reciprocal space was scanned by 0.5° ω steps, collecting
2160 frames each at 15 s exposure keeping the detector at 6.0 cm from the
sample. Intensity decay was monitored by recollecting the initial 50 frames
at the end of data collection and analysing the duplicate reflections.
;
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            46670
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         29.607
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6433
_reflns_number_gt                5453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    
;
SIR2014: Burla, M. C.; Caliandro, R.; Carrozzini, B.; Cascarano, G. L.;
Cuocci, C.; Giacovazzo, C.; Mallamo, M.; Mazzone, A.; Polidori, G.
J. Appl. Crystallogr. 48, 2015, 306-309.
;
_computing_structure_refinement  
;
SHELX-2014/7: Sheldrick, G. M.
Acta Crystallogr., Sect. C: Struct. Chem. 71, 2015, 3-8.
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Hydrogen atoms of the ligands (pyridazine and benzeneselenolato) and of the
disordered dichloromethane molecule were placed in idealised positions and
refined riding on their parent atom with an isotropic displacement parameter
1.2 times that of the pertinent parent atom (AFIX 43 and 23).
The disordered dichloromethane molecule was refined isotropically, restraining
the two carbon-chlorine bond distances to be equal with an effective standard
deviation of 0.005 Å (SADI).
In the isostructural tellurium derivative each of the cavities located at the
Wyckoff position 2a are occupied by a dichloromethane molecule. In the crystal
of the selenium derivative that we have analyzed these cavities are only
partially occupied, due to the very fast loss of the solvent after the isolation
of the crystal from the solution. The occupation factor of the solvent refines
to a value of 0.036(2).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+3.4619P] 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         6433
_refine_ls_number_parameters     315
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0427
_refine_ls_wR_factor_gt          0.0398
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6379(3) 0.05740(19) 0.1182(3) 0.0231(7) Uani 1 1 d . . . . .
C2 C 0.7838(3) 0.05165(18) 0.3041(3) 0.0218(7) Uani 1 1 d . . . . .
C3 C 0.5591(3) 0.0193(2) 0.3282(3) 0.0236(7) Uani 1 1 d . . . . .
C4 C 0.4895(3) 0.35080(19) 0.1745(3) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.6210(3) 0.3775(2) 0.3702(3) 0.0260(7) Uani 1 1 d . . . . .
C6 C 0.4092(3) 0.3234(2) 0.3814(3) 0.0289(8) Uani 1 1 d . . . . .
C7 C 0.6181(3) 0.2556(2) 0.5608(3) 0.0273(8) Uani 1 1 d . . . . .
H1 H 0.5946 0.3056 0.5690 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6600(3) 0.2180(2) 0.6588(3) 0.0297(8) Uani 1 1 d . . . . .
H2 H 0.6670 0.2416 0.7323 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6909(3) 0.1456(2) 0.6463(3) 0.0268(8) Uani 1 1 d . . . . .
H3 H 0.7169 0.1164 0.7111 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6827(3) 0.1167(2) 0.5353(3) 0.0232(7) Uani 1 1 d . . . . .
H4 H 0.7063 0.0669 0.5252 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8498(3) 0.26286(19) 0.2940(3) 0.0200(7) Uani 1 1 d . . . . .
C12 C 0.8770(3) 0.3379(2) 0.2958(3) 0.0252(7) Uani 1 1 d . . . . .
H5 H 0.8284 0.3722 0.2541 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9749(3) 0.3624(2) 0.3585(3) 0.0254(7) Uani 1 1 d . . . . .
H6 H 0.9924 0.4138 0.3609 0.030 Uiso 1 1 calc R U . . .
C14 C 1.0473(3) 0.3127(2) 0.4176(3) 0.0234(7) Uani 1 1 d . . . . .
H7 H 1.1147 0.3297 0.4602 0.028 Uiso 1 1 calc R U . . .
C15 C 1.0212(3) 0.2384(2) 0.4144(3) 0.0273(8) Uani 1 1 d . . . . .
H8 H 1.0712 0.2041 0.4546 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9225(3) 0.2132(2) 0.3528(3) 0.0274(8) Uani 1 1 d . . . . .
H9 H 0.9051 0.1618 0.3510 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3343(3) 0.12774(18) 0.2981(3) 0.0203(7) Uani 1 1 d . . . . .
C18 C 0.3269(3) 0.13570(19) 0.4163(3) 0.0236(7) Uani 1 1 d . . . . .
H10 H 0.3810 0.1657 0.4599 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2405(3) 0.09986(19) 0.4708(3) 0.0271(8) Uani 1 1 d . . . . .
H11 H 0.2358 0.1053 0.5519 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1610(3) 0.0563(2) 0.4082(3) 0.0278(8) Uani 1 1 d . . . . .
H12 H 0.1017 0.0322 0.4460 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1683(3) 0.0481(2) 0.2905(4) 0.0321(9) Uani 1 1 d . . . . .
H13 H 0.1138 0.0181 0.2473 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2545(3) 0.08329(19) 0.2350(3) 0.0264(8) Uani 1 1 d . . . . .
H14 H 0.2593 0.0772 0.1540 0.032 Uiso 1 1 calc R U . . .
N1 N 0.6436(2) 0.15470(15) 0.4414(2) 0.0195(6) Uani 1 1 d . . . . .
N2 N 0.6089(2) 0.22562(15) 0.4551(2) 0.0206(6) Uani 1 1 d . . . . .
O1 O 0.6362(2) 0.02949(14) 0.0288(2) 0.0311(6) Uani 1 1 d . . . . .
O2 O 0.8665(2) 0.01760(14) 0.3231(2) 0.0314(6) Uani 1 1 d . . . . .
O3 O 0.5103(2) -0.02870(14) 0.3663(2) 0.0326(6) Uani 1 1 d . . . . .
O4 O 0.4577(2) 0.38752(14) 0.0976(2) 0.0304(6) Uani 1 1 d . . . . .
O5 O 0.6630(3) 0.42910(16) 0.4126(3) 0.0432(7) Uani 1 1 d . . . . .
O6 O 0.3308(2) 0.34386(18) 0.4266(3) 0.0468(8) Uani 1 1 d . . . . .
Se1 Se 0.71321(3) 0.23205(2) 0.20128(3) 0.01968(7) Uani 1 1 d . . . . .
Se2 Se 0.45015(3) 0.17330(2) 0.21030(3) 0.02088(7) Uani 1 1 d . . . . .
Re1 Re 0.64089(2) 0.10201(2) 0.26952(2) 0.01801(4) Uani 1 1 d . . . . .
Re2 Re 0.54199(2) 0.29217(2) 0.30584(2) 0.01996(4) Uani 1 1 d . . . . .
C23 C 0.464(12) 0.490(4) 0.461(8) 0.062(7) Uiso 0.036(2) 1 d D U P . .
H15 H 0.3810 0.5027 0.4530 0.074 Uiso 0.036(2) 1 calc R U P . .
H16 H 0.4759 0.4561 0.3957 0.074 Uiso 0.036(2) 1 calc R U P . .
Cl1 Cl 0.4725(17) 0.4347(11) 0.5723(17) 0.062(7) Uiso 0.073(5) 1 d D U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.150(4) . ?
C1 Re1 1.927(4) . ?
C2 O2 1.152(4) . ?
C2 Re1 1.916(3) . ?
C3 O3 1.142(4) . ?
C3 Re1 1.922(4) . ?
C4 O4 1.151(4) . ?
C4 Re2 1.918(4) . ?
C5 O5 1.147(4) . ?
C5 Re2 1.919(4) . ?
C6 O6 1.146(4) . ?
C6 Re2 1.916(4) . ?
C7 N2 1.336(5) . ?
C7 C8 1.383(5) . ?
C7 H1 0.9500 . ?
C8 C9 1.365(5) . ?
C8 H2 0.9500 . ?
C9 C10 1.385(5) . ?
C9 H3 0.9500 . ?
C10 N1 1.340(4) . ?
C10 H4 0.9500 . ?
C11 C16 1.381(5) . ?
C11 C12 1.391(5) . ?
C11 Se1 1.939(3) . ?
C12 C13 1.382(5) . ?
C12 H5 0.9500 . ?
C13 C14 1.381(5) . ?
C13 H6 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H7 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H8 0.9500 . ?
C16 H9 0.9500 . ?
C17 C18 1.385(5) . ?
C17 C22 1.396(5) . ?
C17 Se2 1.931(3) . ?
C18 C19 1.387(5) . ?
C18 H10 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H11 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H12 0.9500 . ?
C21 C22 1.385(5) . ?
C21 H13 0.9500 . ?
C22 H14 0.9500 . ?
N1 N2 1.355(4) . ?
N1 Re1 2.204(3) . ?
N2 Re2 2.203(3) . ?
Se1 Re1 2.6348(4) . ?
Se1 Re2 2.6401(4) . ?
Se2 Re2 2.6101(4) . ?
Se2 Re1 2.6196(4) . ?
C23 Cl1 1.62(5) . ?
C23 Cl1 1.62(5) 3_666 ?
C23 H15 0.9900 . ?
C23 H16 0.9900 . ?
Cl1 C23 1.62(5) 3_666 ?

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 178.7(3) . . ?
O2 C2 Re1 176.1(3) . . ?
O3 C3 Re1 177.8(3) . . ?
O4 C4 Re2 178.2(3) . . ?
O5 C5 Re2 176.1(3) . . ?
O6 C6 Re2 178.3(4) . . ?
N2 C7 C8 123.7(3) . . ?
N2 C7 H1 118.1 . . ?
C8 C7 H1 118.1 . . ?
C9 C8 C7 117.6(3) . . ?
C9 C8 H2 121.2 . . ?
C7 C8 H2 121.2 . . ?
C8 C9 C10 117.3(3) . . ?
C8 C9 H3 121.4 . . ?
C10 C9 H3 121.4 . . ?
N1 C10 C9 123.9(3) . . ?
N1 C10 H4 118.0 . . ?
C9 C10 H4 118.0 . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 Se1 122.6(3) . . ?
C12 C11 Se1 117.8(2) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H5 120.0 . . ?
C11 C12 H5 120.0 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H6 119.8 . . ?
C12 C13 H6 119.8 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H7 120.2 . . ?
C13 C14 H7 120.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H8 119.7 . . ?
C16 C15 H8 119.7 . . ?
C11 C16 C15 119.9(3) . . ?
C11 C16 H9 120.0 . . ?
C15 C16 H9 120.0 . . ?
C18 C17 C22 119.5(3) . . ?
C18 C17 Se2 124.8(2) . . ?
C22 C17 Se2 115.7(3) . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H10 120.0 . . ?
C19 C18 H10 120.0 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H11 119.7 . . ?
C18 C19 H11 119.7 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H12 120.2 . . ?
C19 C20 H12 120.2 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H13 119.8 . . ?
C22 C21 H13 119.8 . . ?
C21 C22 C17 120.0(4) . . ?
C21 C22 H14 120.0 . . ?
C17 C22 H14 120.0 . . ?
C10 N1 N2 118.5(3) . . ?
C10 N1 Re1 119.7(2) . . ?
N2 N1 Re1 121.9(2) . . ?
C7 N2 N1 119.0(3) . . ?
C7 N2 Re2 120.0(2) . . ?
N1 N2 Re2 121.0(2) . . ?
C11 Se1 Re1 110.94(10) . . ?
C11 Se1 Re2 104.26(10) . . ?
Re1 Se1 Re2 87.740(11) . . ?
C17 Se2 Re2 114.12(10) . . ?
C17 Se2 Re1 105.39(9) . . ?
Re2 Se2 Re1 88.696(11) . . ?
C2 Re1 C3 90.19(14) . . ?
C2 Re1 C1 87.25(14) . . ?
C3 Re1 C1 91.09(14) . . ?
C2 Re1 N1 93.37(12) . . ?
C3 Re1 N1 89.56(12) . . ?
C1 Re1 N1 179.11(12) . . ?
C2 Re1 Se2 176.54(10) . . ?
C3 Re1 Se2 92.35(10) . . ?
C1 Re1 Se2 90.35(10) . . ?
N1 Re1 Se2 89.01(7) . . ?
C2 Re1 Se1 101.17(10) . . ?
C3 Re1 Se1 167.38(10) . . ?
C1 Re1 Se1 94.89(10) . . ?
N1 Re1 Se1 84.35(7) . . ?
Se2 Re1 Se1 76.548(11) . . ?
C6 Re2 C4 88.64(15) . . ?
C6 Re2 C5 88.16(16) . . ?
C4 Re2 C5 89.03(15) . . ?
C6 Re2 N2 93.18(13) . . ?
C4 Re2 N2 177.87(12) . . ?
C5 Re2 N2 89.94(13) . . ?
C6 Re2 Se2 96.58(12) . . ?
C4 Re2 Se2 91.08(10) . . ?
C5 Re2 Se2 175.26(11) . . ?
N2 Re2 Se2 89.80(7) . . ?
C6 Re2 Se1 172.66(11) . . ?
C4 Re2 Se1 94.19(10) . . ?
C5 Re2 Se1 98.65(11) . . ?
N2 Re2 Se1 84.13(7) . . ?
Se2 Re2 Se1 76.617(12) . . ?
Cl1 C23 Cl1 135(8) . 3_666 ?
Cl1 C23 H15 103.5 . . ?
Cl1 C23 H15 103.5 3_666 . ?
Cl1 C23 H16 103.5 . . ?
Cl1 C23 H16 103.5 3_666 . ?
H15 C23 H16 105.3 . . ?
C23 Cl1 C23 45(8) . 3_666 ?

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
N2 C7 C8 C9 -1.6(6) . . . . ?
C7 C8 C9 C10 2.9(5) . . . . ?
C8 C9 C10 N1 -2.0(5) . . . . ?
C16 C11 C12 C13 -1.5(5) . . . . ?
Se1 C11 C12 C13 -178.6(3) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C12 C11 C16 C15 0.8(5) . . . . ?
Se1 C11 C16 C15 177.7(3) . . . . ?
C14 C15 C16 C11 0.1(6) . . . . ?
C22 C17 C18 C19 -0.2(5) . . . . ?
Se2 C17 C18 C19 -179.5(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C17 -0.4(6) . . . . ?
C18 C17 C22 C21 0.5(5) . . . . ?
Se2 C17 C22 C21 179.8(3) . . . . ?
C9 C10 N1 N2 -0.5(5) . . . . ?
C9 C10 N1 Re1 178.1(3) . . . . ?
C8 C7 N2 N1 -0.9(5) . . . . ?
C8 C7 N2 Re2 -179.5(3) . . . . ?
C10 N1 N2 C7 1.9(4) . . . . ?
Re1 N1 N2 C7 -176.6(2) . . . . ?
C10 N1 N2 Re2 -179.5(2) . . . . ?
Re1 N1 N2 Re2 2.0(3) . . . . ?
Cl1 C23 Cl1 C23 0.00(3) 3_666 . . 3_666 ?

_refine_diff_density_max         2.547
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.142

