# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2020_02_21_dt_jst-00006_n
_database_code_depnum_ccdc_archive 'CCDC 2224011'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;Biological and Chemical Research Centre, University of Warsaw
Poland
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 Cl2 N2 O8 Re2'
_chemical_formula_sum            'C15 H12 Cl2 N2 O8 Re2'
_chemical_formula_weight         791.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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 21/n'
_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                   9.8252(4)
_cell_length_b                   21.1777(7)
_cell_length_c                   10.3389(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.937(5)
_cell_angle_gamma                90
_cell_volume                     2046.70(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3814
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9530
_cell_measurement_theta_min      2.0300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.605
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    2.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7816
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         4.175
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0161594000
_diffrn_orient_matrix_UB_12      0.0178766000
_diffrn_orient_matrix_UB_13      0.1390491000
_diffrn_orient_matrix_UB_21      0.1615960000
_diffrn_orient_matrix_UB_22      0.0137025000
_diffrn_orient_matrix_UB_23      0.0550033000
_diffrn_orient_matrix_UB_31      -0.0278367000
_diffrn_orient_matrix_UB_32      0.0691524000
_diffrn_orient_matrix_UB_33      -0.0467633000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3279
_reflns_number_total             3647
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.617
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.091
_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)+(0.0558P)²+11.2953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H4 of C4, H3 of C3, H1 of C1
 At 1.5 times of:
  H1A of C6
2. Restrained distances
 O1-H1A
 0.82 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C1 C 0.2791(9) 0.6459(4) 0.3995(10) 0.0287(19) Uani 1 1 d . . . . .
H1 H 0.2578 0.6139 0.4517 0.034 Uiso 1 1 calc R . . . .
C2 C 0.2995(9) 0.6288(5) 0.2748(10) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.3265(10) 0.6768(4) 0.1988(10) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.3381 0.6691 0.1142 0.041 Uiso 1 1 calc R . . . .
C4 C 0.3364(10) 0.7375(5) 0.2505(9) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.3564 0.7704 0.1994 0.040 Uiso 1 1 calc R . . . .
C5 C 0.2896(10) 0.5608(4) 0.2320(9) 0.0321(19) Uani 1 1 d . . . . .
H5A H 0.2022 0.5543 0.1576 0.038 Uiso 1 1 calc R . . . .
H5B H 0.2854 0.5344 0.3073 0.038 Uiso 1 1 calc R . . . .
C6 C 0.4200(10) 0.5409(5) 0.1862(10) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.4030 0.4993 0.1450 0.043 Uiso 1 1 calc R . . . .
H6B H 0.4311 0.5704 0.1184 0.043 Uiso 1 1 calc R . . . .
H1A H 1.007(8) 0.533(5) 0.411(8) 0.054 Uiso 1 1 d DR . . . .
C7 C 0.5574(10) 0.5398(5) 0.3073(10) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.5621 0.5775 0.3618 0.044 Uiso 1 1 calc R . . . .
H7B H 0.5561 0.5034 0.3640 0.044 Uiso 1 1 calc R . . . .
C8 C 0.6874(10) 0.5366(5) 0.2593(9) 0.036(2) Uani 1 1 d . . . . .
H8A H 0.6711 0.5050 0.1883 0.044 Uiso 1 1 calc R . . . .
H8B H 0.6989 0.5770 0.2197 0.044 Uiso 1 1 calc R . . . .
C9 C 0.8226(9) 0.5212(4) 0.3682(9) 0.0315(19) Uani 1 1 d . . . . .
C10 C 0.5187(9) 0.8638(4) 0.4095(8) 0.0257(17) Uani 1 1 d . . . . .
C11 C 0.3627(10) 0.9342(4) 0.5186(9) 0.0309(19) Uani 1 1 d . . . . .
C12 C 0.2412(10) 0.8815(4) 0.2738(10) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.0779(10) 0.6791(4) 0.5986(9) 0.033(2) Uani 1 1 d . . . . .
C14 C 0.2201(9) 0.7531(4) 0.8075(7) 0.0257(17) Uani 1 1 d . . . . .
C15 C 0.3469(10) 0.6543(4) 0.7270(9) 0.0309(19) Uani 1 1 d . . . . .
Cl1 Cl 0.4611(2) 0.79607(9) 0.6699(2) 0.0278(4) Uani 1 1 d . . . . .
Cl2 Cl 0.1258(2) 0.82164(9) 0.5130(2) 0.0282(4) Uani 1 1 d . . . . .
N1 N 0.3183(7) 0.7512(3) 0.3708(7) 0.0248(14) Uani 1 1 d . . . . .
N2 N 0.2881(7) 0.7048(3) 0.4482(7) 0.0271(15) Uani 1 1 d . . . . .
O1 O 0.9375(7) 0.5455(3) 0.3500(7) 0.0395(16) Uani 1 1 d D . . . .
O2 O 0.8261(7) 0.4863(3) 0.4639(7) 0.0406(16) Uani 1 1 d . . . . .
O3 O 0.6254(7) 0.8748(3) 0.3907(7) 0.0354(14) Uani 1 1 d . . . . .
O4 O 0.3784(7) 0.9845(3) 0.5571(7) 0.0351(14) Uani 1 1 d . . . . .
O5 O 0.1806(8) 0.9019(3) 0.1660(7) 0.0455(17) Uani 1 1 d . . . . .
O6 O -0.0274(7) 0.6490(3) 0.5760(7) 0.0350(14) Uani 1 1 d . . . . .
O7 O 0.2051(8) 0.7680(3) 0.9082(7) 0.0404(16) Uani 1 1 d . . . . .
O8 O 0.4039(7) 0.6077(3) 0.7762(7) 0.0393(15) Uani 1 1 d . . . . .
Re1 Re 0.34328(4) 0.84909(2) 0.44708(4) 0.02585(13) Uani 1 1 d . . . . .
Re2 Re 0.24801(4) 0.72707(2) 0.63927(4) 0.02492(13) 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 H1 0.9300 . ?
C1 C2 1.412(13) . ?
C1 N2 1.337(11) . ?
C2 C3 1.362(14) . ?
C2 C5 1.500(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(13) . ?
C4 H4 0.9300 . ?
C4 N1 1.341(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.554(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.533(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.508(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.489(13) . ?
C9 O1 1.306(11) . ?
C9 O2 1.227(11) . ?
C10 O3 1.148(11) . ?
C10 Re1 1.905(9) . ?
C11 O4 1.130(11) . ?
C11 Re1 1.935(9) . ?
C12 O5 1.173(11) . ?
C12 Re1 1.892(10) . ?
C13 O6 1.176(11) . ?
C13 Re2 1.889(10) . ?
C14 O7 1.140(10) . ?
C14 Re2 1.922(7) . ?
C15 O8 1.170(11) . ?
C15 Re2 1.897(9) . ?
Cl1 Re1 2.5033(19) . ?
Cl1 Re2 2.4921(19) . ?
Cl2 Re1 2.503(2) . ?
Cl2 Re2 2.4883(19) . ?
N1 N2 1.356(10) . ?
N1 Re1 2.204(7) . ?
N2 Re2 2.182(7) . ?
O1 H1A 0.822(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 117.5 . . ?
N2 C1 H1 117.5 . . ?
N2 C1 C2 124.9(9) . . ?
C1 C2 C5 120.2(9) . . ?
C3 C2 C1 116.3(9) . . ?
C3 C2 C5 123.6(9) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.3(9) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 118.5 . . ?
N1 C4 C3 123.1(9) . . ?
N1 C4 H4 118.5 . . ?
C2 C5 H5A 109.3 . . ?
C2 C5 H5B 109.3 . . ?
C2 C5 C6 111.4(8) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.9(8) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.7(8) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.2(8) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
O1 C9 C8 114.5(8) . . ?
O2 C9 C8 122.6(8) . . ?
O2 C9 O1 122.9(8) . . ?
O3 C10 Re1 177.0(7) . . ?
O4 C11 Re1 176.8(8) . . ?
O5 C12 Re1 178.6(9) . . ?
O6 C13 Re2 178.7(8) . . ?
O7 C14 Re2 179.0(9) . . ?
O8 C15 Re2 176.9(8) . . ?
Re2 Cl1 Re1 90.78(6) . . ?
Re2 Cl2 Re1 90.87(6) . . ?
C4 N1 N2 120.4(7) . . ?
C4 N1 Re1 120.2(6) . . ?
N2 N1 Re1 119.4(5) . . ?
C1 N2 N1 117.1(7) . . ?
C1 N2 Re2 122.2(6) . . ?
N1 N2 Re2 120.7(5) . . ?
C9 O1 H1A 108(9) . . ?
C10 Re1 C11 86.4(4) . . ?
C10 Re1 Cl1 94.0(2) . . ?
C10 Re1 Cl2 174.3(3) . . ?
C10 Re1 N1 95.1(3) . . ?
C11 Re1 Cl1 95.9(3) . . ?
C11 Re1 Cl2 96.0(3) . . ?
C11 Re1 N1 178.2(3) . . ?
C12 Re1 C10 89.8(4) . . ?
C12 Re1 C11 89.2(4) . . ?
C12 Re1 Cl1 173.8(3) . . ?
C12 Re1 Cl2 95.4(3) . . ?
C12 Re1 N1 92.0(3) . . ?
Cl1 Re1 Cl2 80.61(6) . . ?
N1 Re1 Cl1 82.90(18) . . ?
N1 Re1 Cl2 82.46(19) . . ?
C13 Re2 C14 89.6(4) . . ?
C13 Re2 C15 87.5(4) . . ?
C13 Re2 Cl1 174.0(3) . . ?
C13 Re2 Cl2 93.7(3) . . ?
C13 Re2 N2 94.4(3) . . ?
C14 Re2 Cl1 93.7(3) . . ?
C14 Re2 Cl2 93.6(3) . . ?
C14 Re2 N2 175.4(3) . . ?
C15 Re2 C14 89.7(4) . . ?
C15 Re2 Cl1 97.4(3) . . ?
C15 Re2 Cl2 176.4(3) . . ?
C15 Re2 N2 92.8(3) . . ?
Cl2 Re2 Cl1 81.12(7) . . ?
N2 Re2 Cl1 82.1(2) . . ?
N2 Re2 Cl2 83.78(19) . . ?

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
C1 C2 C3 C4 2.0(13) . . . . ?
C1 C2 C5 C6 -130.9(9) . . . . ?
C2 C1 N2 N1 0.4(12) . . . . ?
C2 C1 N2 Re2 178.0(7) . . . . ?
C2 C3 C4 N1 -1.1(14) . . . . ?
C2 C5 C6 C7 68.6(10) . . . . ?
C3 C2 C5 C6 49.7(12) . . . . ?
C3 C4 N1 N2 -0.4(13) . . . . ?
C3 C4 N1 Re1 178.0(7) . . . . ?
C4 N1 N2 C1 0.7(11) . . . . ?
C4 N1 N2 Re2 -176.9(6) . . . . ?
C5 C2 C3 C4 -178.6(9) . . . . ?
C5 C6 C7 C8 -165.9(8) . . . . ?
C6 C7 C8 C9 -167.2(8) . . . . ?
C7 C8 C9 O1 -149.8(9) . . . . ?
C7 C8 C9 O2 33.1(13) . . . . ?
N2 C1 C2 C3 -1.8(13) . . . . ?
N2 C1 C2 C5 178.8(8) . . . . ?
Re1 N1 N2 C1 -177.7(6) . . . . ?
Re1 N1 N2 Re2 4.7(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-02-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.622
####################################################################### 
# 
# 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_2022_02_16_dt_js-434b_n_auto
_database_code_depnum_ccdc_archive 'CCDC 2224012'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;Biological and Chemical Research Centre, University of Warsaw
Poland
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11 Cl2 N3 O6 Re2'
_chemical_formula_sum            'C17 H11 Cl2 N3 O6 Re2'
_chemical_formula_weight         796.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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 21/n'
_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                   19.1476(4)
_cell_length_b                   6.13921(8)
_cell_length_c                   20.3399(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.439(2)
_cell_angle_gamma                90
_cell_volume                     2159.15(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.7960
_cell_measurement_theta_min      4.1820
_shelx_estimated_absorpt_T_max   0.572
_shelx_estimated_absorpt_T_min   0.068
_exptl_absorpt_coefficient_mu    24.224
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.36a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17830
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         4.197
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00   3.00   0.50    0.05    --    0.00 -44.00  94.00   84
  2  ω     52.00  85.00   0.50    0.05    --    0.00  44.00-114.00   66
  3  ω    -20.00  51.00   0.50    0.05    --    0.00  44.00-114.00  142
  4  ω    -80.00 -43.00   0.50    0.05    --    0.00-178.00 -60.00   74
  5  ω   -127.00 -12.00   0.50    0.20    --  -55.96 -44.00  94.00  230
  6  ω    -45.00  26.00   0.50    0.20    --  -55.96  44.00-114.00  142
  7  ω    -86.00 -24.00   0.50    0.20    --  -55.96 125.00-120.00  124
  8  ω   -133.00 -79.00   0.50    0.20    --  -55.96-125.00-150.00  108
  9  ω   -123.00 -96.00   0.50    0.20    --  -55.96 -99.00-150.00   54
 10  ω   -109.00 -25.00   0.50    0.20    --  -55.96 -57.00 -30.00  168
 11  ω   -121.00 -28.00   0.50    0.20    --  -55.96 -57.00   0.00  186
 12  ω    107.00 139.00   0.50    0.20    --   55.96 125.00-180.00   64
 13  ω     23.00 104.00   0.50    0.20    --   55.96  57.00 -90.00  162
 14  ω     51.00  76.00   0.50    0.20    --   55.96  44.00-114.00   50
 15  ω    122.00 178.00   0.50    1.00    --  111.93  44.00-114.00  112
 16  ω     28.00 155.00   0.50    1.00    --  111.93 -44.00  94.00  254
 17  ω    115.00 163.00   0.50    1.00    --  111.93  61.00 150.00   96
 18  ω     69.00  97.00   0.50    1.00    --  111.93  45.00 -30.00   56
 19  ω     56.00 146.00   0.50    1.00    --  111.93 -61.00-180.00  180
 20  ω    122.00 169.00   0.50    1.00    --  111.93  77.00  30.00   94
 21  ω     69.00  95.00   0.50    1.00    --  111.93  77.00 -60.00   52
 22  ω     52.00 105.00   0.50    1.00    --  111.93 -94.00  90.00  106
 23  ω     88.00 154.00   0.50    1.00    --  111.93  45.00 -60.00  132
 24  ω     62.00  87.00   0.50    1.00    --  111.93 -94.00 -60.00   50
 25  ω     69.00  95.00   0.50    1.00    --  111.93  77.00 -30.00   52
 26  ω     70.00  99.00   0.50    1.00    --  111.93  77.00  30.00   58
 27  ω     69.00 172.00   0.50    1.00    --  111.93  45.00  60.00  206
 28  ω    105.00 143.00   0.50    1.00    --  111.93 111.00-120.00   76
 29  ω     68.00 105.00   0.50    1.00    --  111.93  45.00   0.00   74
 30  ω     72.00  98.00   0.50    1.00    --  111.93  70.00 -10.93   52
 31  ω    101.00 151.00   0.50    1.00    --  111.93  70.00 -10.93  100
 32  ω     72.00 150.00   0.50    1.00    --  111.93  45.00  30.00  156
 33  ω    141.00 173.00   0.50    1.00    --  111.93  45.00 -30.00   64
 34  ω     67.00  92.00   0.50    1.00    --  111.93  42.00  62.65   50
 35  ω    111.00 166.00   0.50    1.00    --  111.93 111.00  60.00  110
 36  ω     63.00 146.00   0.50    1.00    --  111.93 178.00  90.00  166
 37  ω     78.00 105.00   0.50    1.00    --  111.93  61.00  30.00   54
 38  ω    103.00 153.00   0.50    1.00    --  111.93  77.00 -60.00  100
 39  ω     69.00  96.00   0.50    1.00    --  111.93  77.00   0.00   54
 40  ω     44.00  69.00   0.50    1.00    --  111.93  30.00  90.00   50
 41  ω     79.00 104.00   0.50    1.00    --  111.93  30.00  90.00   50
 42  ω    104.00 156.00   0.50    1.00    --  111.93 111.00 150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0388948000
_diffrn_orient_matrix_UB_12      0.1359644000
_diffrn_orient_matrix_UB_13      0.0386882000
_diffrn_orient_matrix_UB_21      0.0727687000
_diffrn_orient_matrix_UB_22      -0.0239901000
_diffrn_orient_matrix_UB_23      0.0725235000
_diffrn_orient_matrix_UB_31      0.0335526000
_diffrn_orient_matrix_UB_32      0.2095453000
_diffrn_orient_matrix_UB_33      -0.0167831000
_diffrn_oxdiff_digest_frames     
;
0145de223eee0842602334deba5f37ab7304362da2d
;
_diffrn_oxdiff_digest_hkl        
;
0187f0ae91bc673388d289021d55872a40fa4b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3552
_reflns_number_total             3855
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+7.0123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4)
2.c :
 C8(H8), C11(H11)
;
_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
C1 C 0.6696(3) 0.5918(9) 0.3634(3) 0.0275(11) Uani 1 1 d . . . . .
H1 H 0.7000 0.5713 0.3385 0.033 Uiso 1 1 calc R . . . .
C2 C 0.6935(3) 0.4923(9) 0.4321(3) 0.0274(12) Uani 1 1 d . . . . .
C3 C 0.6469(3) 0.5200(9) 0.4659(3) 0.0289(12) Uani 1 1 d . . . . .
H3 H 0.6588 0.4552 0.5107 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5806(4) 0.6476(9) 0.4322(3) 0.0281(11) Uani 1 1 d . . . . .
H4 H 0.5485 0.6666 0.4554 0.034 Uiso 1 1 calc R . . . .
C5 C 0.7685(4) 0.3677(10) 0.4650(3) 0.0316(12) Uani 1 1 d . . . . .
H5A H 0.7720 0.2715 0.4287 0.038 Uiso 1 1 calc R . . . .
H5B H 0.8116 0.4689 0.4804 0.038 Uiso 1 1 calc R . . . .
C6 C 0.7254(4) 0.0467(10) 0.5036(3) 0.0322(13) Uani 1 1 d . . . . .
H6A H 0.7447 -0.0472 0.4767 0.039 Uiso 1 1 calc R . . . .
H6B H 0.6730 0.0889 0.4711 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7247(4) -0.0745(10) 0.5661(4) 0.0346(13) Uani 1 1 d . . . . .
C8 C 0.7277(4) -0.1768(11) 0.6172(4) 0.0422(15) Uani 1 1 d . . . . .
H8 H 0.7300 -0.2564 0.6570 0.051 Uiso 1 1 calc R . . . .
C9 C 0.8545(3) 0.1833(10) 0.5758(3) 0.0331(13) Uani 1 1 d . . . . .
H9A H 0.8558 0.1091 0.6184 0.040 Uiso 1 1 calc R . . . .
H9B H 0.8844 0.3162 0.5921 0.040 Uiso 1 1 calc R . . . .
C10 C 0.8914(4) 0.0411(11) 0.5401(3) 0.0361(14) Uani 1 1 d . . . . .
C11 C 0.9153(4) -0.0737(11) 0.5079(4) 0.0422(15) Uani 1 1 d . . . . .
H11 H 0.9342 -0.1642 0.4826 0.051 Uiso 1 1 calc R . . . .
C12 C 0.3988(3) 0.7554(9) 0.3499(3) 0.0278(11) Uani 1 1 d . . . . .
C13 C 0.3666(4) 1.1293(10) 0.2694(3) 0.0352(13) Uani 1 1 d . . . . .
C14 C 0.4829(3) 1.1149(9) 0.4064(3) 0.0278(12) Uani 1 1 d . . . . .
C15 C 0.6701(4) 0.9540(9) 0.2376(3) 0.0319(13) Uani 1 1 d . . . . .
C16 C 0.5312(4) 0.9757(9) 0.1269(3) 0.0297(12) Uani 1 1 d . . . . .
C17 C 0.5890(3) 0.5895(9) 0.1834(3) 0.0273(11) Uani 1 1 d . . . . .
Cl1 Cl 0.43874(7) 0.7470(2) 0.20807(6) 0.0261(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54086(7) 1.17913(18) 0.28037(6) 0.0236(2) Uani 1 1 d . . . . .
N1 N 0.5616(3) 0.7433(7) 0.3678(2) 0.0225(9) Uani 1 1 d . . . . .
N2 N 0.6064(3) 0.7132(7) 0.3321(2) 0.0223(9) Uani 1 1 d . . . . .
N3 N 0.7736(3) 0.2402(8) 0.5272(2) 0.0267(9) Uani 1 1 d . . . . .
O1 O 0.3651(3) 0.6371(7) 0.3685(3) 0.0404(10) Uani 1 1 d . . . . .
O2 O 0.3149(3) 1.2386(9) 0.2402(3) 0.0454(11) Uani 1 1 d . . . . .
O3 O 0.4986(3) 1.2199(7) 0.4577(2) 0.0336(9) Uani 1 1 d . . . . .
O4 O 0.7288(3) 1.0181(8) 0.2443(3) 0.0450(12) Uani 1 1 d . . . . .
O5 O 0.5089(3) 1.0503(7) 0.0695(2) 0.0426(11) Uani 1 1 d . . . . .
O6 O 0.6020(3) 0.4305(6) 0.1602(2) 0.0352(10) Uani 1 1 d . . . . .
Re1 Re 0.45787(2) 0.95082(4) 0.31999(2) 0.02222(8) Uani 1 1 d . . . . .
Re2 Re 0.57022(2) 0.85330(4) 0.22258(2) 0.02231(8) 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 H1 0.9300 . ?
C1 C2 1.408(8) . ?
C1 N2 1.328(7) . ?
C2 C3 1.351(8) . ?
C2 C5 1.508(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(9) . ?
C4 H4 0.9300 . ?
C4 N1 1.335(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N3 1.455(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.478(9) . ?
C6 N3 1.453(7) . ?
C7 C8 1.196(10) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.493(9) . ?
C9 N3 1.478(7) . ?
C10 C11 1.180(10) . ?
C11 H11 0.9300 . ?
C12 O1 1.140(7) . ?
C12 Re1 1.918(6) . ?
C13 O2 1.130(8) . ?
C13 Re1 1.942(7) . ?
C14 O3 1.153(7) . ?
C14 Re1 1.899(6) . ?
C15 O4 1.142(8) . ?
C15 Re2 1.905(6) . ?
C16 O5 1.152(7) . ?
C16 Re2 1.914(6) . ?
C17 O6 1.157(7) . ?
C17 Re2 1.907(6) . ?
Cl1 Re1 2.4830(12) . ?
Cl1 Re2 2.4925(13) . ?
Cl2 Re1 2.4978(12) . ?
Cl2 Re2 2.5034(12) . ?
N1 N2 1.354(6) . ?
N1 Re1 2.204(5) . ?
N2 Re2 2.204(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 118.0 . . ?
N2 C1 H1 118.0 . . ?
N2 C1 C2 124.0(5) . . ?
C1 C2 C5 120.1(5) . . ?
C3 C2 C1 116.5(5) . . ?
C3 C2 C5 123.3(5) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 118.8 . . ?
N1 C4 C3 122.3(5) . . ?
N1 C4 H4 118.8 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N3 C5 C2 110.7(5) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
N3 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
N3 C6 C7 111.4(5) . . ?
C8 C7 C6 176.8(7) . . ?
C7 C8 H8 180.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
N3 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
N3 C9 C10 113.0(5) . . ?
C11 C10 C9 175.2(7) . . ?
C10 C11 H11 180.0 . . ?
O1 C12 Re1 178.6(5) . . ?
O2 C13 Re1 177.9(6) . . ?
O3 C14 Re1 177.9(5) . . ?
O4 C15 Re2 177.6(6) . . ?
O5 C16 Re2 178.9(6) . . ?
O6 C17 Re2 178.5(5) . . ?
Re1 Cl1 Re2 90.91(4) . . ?
Re1 Cl2 Re2 90.31(4) . . ?
C4 N1 N2 119.9(5) . . ?
C4 N1 Re1 120.1(4) . . ?
N2 N1 Re1 120.1(3) . . ?
C1 N2 N1 118.4(4) . . ?
C1 N2 Re2 122.0(4) . . ?
N1 N2 Re2 119.5(3) . . ?
C5 N3 C9 111.6(5) . . ?
C6 N3 C5 110.8(5) . . ?
C6 N3 C9 111.2(5) . . ?
C12 Re1 C13 90.1(2) . . ?
C12 Re1 Cl1 95.76(17) . . ?
C12 Re1 Cl2 175.34(17) . . ?
C12 Re1 N1 92.3(2) . . ?
C13 Re1 Cl1 93.08(19) . . ?
C13 Re1 Cl2 93.72(19) . . ?
C13 Re1 N1 174.8(2) . . ?
C14 Re1 C12 89.3(2) . . ?
C14 Re1 C13 90.2(3) . . ?
C14 Re1 Cl1 173.99(18) . . ?
C14 Re1 Cl2 93.34(16) . . ?
C14 Re1 N1 94.4(2) . . ?
Cl1 Re1 Cl2 81.41(4) . . ?
N1 Re1 Cl1 82.15(11) . . ?
N1 Re1 Cl2 83.63(12) . . ?
C15 Re2 C16 87.8(3) . . ?
C15 Re2 C17 89.2(2) . . ?
C15 Re2 Cl1 175.57(18) . . ?
C15 Re2 Cl2 94.46(17) . . ?
C15 Re2 N2 96.1(2) . . ?
C16 Re2 Cl1 92.81(19) . . ?
C16 Re2 Cl2 95.49(17) . . ?
C16 Re2 N2 175.8(2) . . ?
C17 Re2 C16 88.2(2) . . ?
C17 Re2 Cl1 95.18(17) . . ?
C17 Re2 Cl2 174.85(16) . . ?
C17 Re2 N2 93.3(2) . . ?
Cl1 Re2 Cl2 81.12(4) . . ?
N2 Re2 Cl1 83.15(12) . . ?
N2 Re2 Cl2 82.75(12) . . ?

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
C1 C2 C3 C4 -1.6(8) . . . . ?
C1 C2 C5 N3 -167.5(5) . . . . ?
C2 C1 N2 N1 -0.3(8) . . . . ?
C2 C1 N2 Re2 -177.5(4) . . . . ?
C2 C3 C4 N1 -0.1(8) . . . . ?
C2 C5 N3 C6 76.3(6) . . . . ?
C2 C5 N3 C9 -159.1(5) . . . . ?
C3 C2 C5 N3 14.1(8) . . . . ?
C3 C4 N1 N2 1.7(8) . . . . ?
C3 C4 N1 Re1 -178.0(4) . . . . ?
C4 N1 N2 C1 -1.5(7) . . . . ?
C4 N1 N2 Re2 175.8(4) . . . . ?
C5 C2 C3 C4 176.7(5) . . . . ?
C7 C6 N3 C5 -175.2(5) . . . . ?
C7 C6 N3 C9 60.1(7) . . . . ?
C10 C9 N3 C5 -63.3(7) . . . . ?
C10 C9 N3 C6 61.0(7) . . . . ?
N2 C1 C2 C3 1.9(8) . . . . ?
N2 C1 C2 C5 -176.6(5) . . . . ?
Re1 N1 N2 C1 178.2(4) . . . . ?
Re1 N1 N2 Re2 -4.4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.459
_oxdiff_exptl_absorpt_empirical_full_min 0.772
