# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2089469'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H20 Cl2 N8 O6 Re2'
_chemical_formula_weight         1055.86

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8275(13)
_cell_length_b                   12.8483(16)
_cell_length_c                   13.1018(18)
_cell_angle_alpha                89.948(4)
_cell_angle_beta                 76.460(4)
_cell_angle_gamma                73.825(4)
_cell_volume                     1697.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3751
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      23.86

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    7.337
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35952
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.868
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6908
_reflns_number_gt                4405
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6908
_refine_ls_number_parameters     451
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.65028(4) 0.50257(3) 0.75788(3) 0.02281(11) Uani 1 1 d . . . . .
Re2 Re 0.70625(4) 0.97836(3) 0.25073(3) 0.02242(11) Uani 1 1 d . . . . .
Cl1 Cl 0.8690(2) 0.36398(19) 0.71643(19) 0.0323(6) Uani 1 1 d . . . . .
Cl2 Cl 0.6111(2) 0.83766(19) 0.19998(19) 0.0335(6) Uani 1 1 d . . . . .
O1 O 0.5505(7) 0.3748(6) 0.9423(5) 0.052(2) Uani 1 1 d . U . . .
O2 O 0.7210(7) 0.6459(6) 0.9097(5) 0.048(2) Uani 1 1 d . . . . .
O3 O 0.3758(7) 0.6663(6) 0.8039(6) 0.046(2) Uani 1 1 d . . . . .
O4 O 0.8185(7) 0.8460(5) 0.4184(5) 0.0448(19) Uani 1 1 d . . . . .
O5 O 0.4549(7) 1.0936(6) 0.4160(6) 0.0466(19) Uani 1 1 d . . . . .
O6 O 0.8382(7) 1.1432(6) 0.3093(6) 0.0442(19) Uani 1 1 d . . . . .
N1 N 0.6134(7) 0.4106(6) 0.6323(6) 0.0251(18) Uani 1 1 d . . . . .
N2 N 0.7351(6) 0.5616(5) 0.6125(6) 0.0218(17) Uani 1 1 d . . . . .
N3 N 0.8123(7) 0.6320(6) 0.5903(6) 0.0288(19) Uani 1 1 d . . . . .
N4 N 0.8161(7) 0.5432(6) 0.4440(6) 0.0225(17) Uani 1 1 d . . . . .
N5 N 0.8725(7) 0.9003(5) 0.1179(6) 0.0235(18) Uani 1 1 d . . . . .
N6 N 0.6527(7) 1.0512(6) 0.1130(6) 0.0218(17) Uani 1 1 d . . . . .
N7 N 0.5418(7) 1.1244(6) 0.0964(6) 0.0272(18) Uani 1 1 d . . . . .
N8 N 0.6817(7) 1.0564(5) -0.0573(6) 0.0202(16) Uani 1 1 d . . . . .
C1 C 0.5860(9) 0.4236(8) 0.8746(8) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.6971(9) 0.5901(8) 0.8510(8) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.4821(10) 0.6026(8) 0.7833(7) 0.030(2) Uani 1 1 d . . . . .
C4 C 0.5459(8) 0.3376(7) 0.6466(7) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.510856 0.322580 0.716678 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5239(9) 0.2824(7) 0.5655(7) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.475994 0.230136 0.579738 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5727(8) 0.3046(7) 0.4632(7) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.556229 0.269582 0.406112 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6455(8) 0.3780(7) 0.4450(7) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.682442 0.393026 0.375313 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6636(8) 0.4297(7) 0.5313(7) 0.021(2) Uani 1 1 d . . . . .
C9 C 0.7373(9) 0.5096(7) 0.5259(7) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.8584(9) 0.6199(7) 0.4890(7) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.914454 0.658995 0.450438 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8521(8) 0.5108(8) 0.3318(7) 0.022(2) Uani 1 1 d . . . . .
C12 C 0.9341(9) 0.4094(8) 0.2977(8) 0.037(3) Uani 1 1 d . . . . .
H12 H 0.967792 0.360819 0.345930 0.045 Uiso 1 1 calc R U . . .
C13 C 0.9669(10) 0.3788(8) 0.1926(9) 0.042(3) Uani 1 1 d . . . . .
H13 H 1.022609 0.307999 0.167351 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9192(11) 0.4509(10) 0.1231(9) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.942784 0.429492 0.050155 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8380(10) 0.5531(8) 0.1585(8) 0.039(3) Uani 1 1 d . U . . .
H15 H 0.804371 0.602432 0.110760 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8058(9) 0.5831(8) 0.2649(7) 0.032(2) Uani 1 1 d . . . . .
H16 H 0.751469 0.654082 0.290837 0.038 Uiso 1 1 calc R U . . .
C17 C 0.7721(9) 0.8956(8) 0.3567(7) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.5495(10) 1.0499(8) 0.3538(7) 0.027(2) Uani 1 1 d . . . . .
C19 C 0.7873(9) 1.0824(7) 0.2846(7) 0.027(2) Uani 1 1 d . . . . .
C20 C 0.9833(9) 0.8277(7) 0.1265(7) 0.028(2) Uani 1 1 d . . . . .
H20 H 0.990438 0.805599 0.194656 0.033 Uiso 1 1 calc R U . . .
C21 C 1.0870(9) 0.7832(7) 0.0436(8) 0.030(2) Uani 1 1 d . . . . .
H21 H 1.162661 0.729288 0.053632 0.036 Uiso 1 1 calc R U . . .
C22 C 1.0810(9) 0.8174(7) -0.0561(7) 0.030(2) Uani 1 1 d . . . . .
H22 H 1.153817 0.790063 -0.115036 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9668(8) 0.8920(7) -0.0670(7) 0.025(2) Uani 1 1 d . . . . .
H23 H 0.959622 0.916269 -0.134485 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8624(9) 0.9317(7) 0.0197(7) 0.022(2) Uani 1 1 d . . . . .
C25 C 0.7352(9) 1.0118(7) 0.0225(7) 0.024(2) Uani 1 1 d . . . . .
C26 C 0.5625(9) 1.1274(8) -0.0064(7) 0.031(2) Uani 1 1 d . . . . .
H26 H 0.502284 1.173067 -0.041158 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7331(8) 1.0346(7) -0.1689(7) 0.024(2) Uani 1 1 d . . . . .
C28 C 0.7449(9) 0.9340(8) -0.2147(7) 0.032(2) Uani 1 1 d . . . . .
H28 H 0.717391 0.880278 -0.172909 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7974(9) 0.9126(9) -0.3220(8) 0.039(3) Uani 1 1 d . . . . .
H29 H 0.806679 0.844043 -0.354819 0.047 Uiso 1 1 calc R U . . .
C30 C 0.8359(10) 0.9925(9) -0.3808(8) 0.044(3) Uani 1 1 d . . . . .
H30 H 0.872717 0.978081 -0.454399 0.052 Uiso 1 1 calc R U . . .
C31 C 0.8218(10) 1.0937(9) -0.3340(8) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.848227 1.147974 -0.375642 0.054 Uiso 1 1 calc R U . . .
C32 C 0.7703(9) 1.1148(8) -0.2286(7) 0.030(2) Uani 1 1 d . . . . .
H32 H 0.759826 1.183876 -0.196190 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C3 1.869(10) . ?
Re1 C2 1.902(11) . ?
Re1 C1 1.935(10) . ?
Re1 N2 2.147(7) . ?
Re1 N1 2.200(7) . ?
Re1 Cl1 2.474(2) . ?
Re2 C19 1.895(10) . ?
Re2 C17 1.899(10) . ?
Re2 C18 1.900(10) . ?
Re2 N6 2.157(7) . ?
Re2 N5 2.191(7) . ?
Re2 Cl2 2.476(2) . ?
O1 C1 1.140(11) . ?
O2 C2 1.171(11) . ?
O3 C3 1.182(10) . ?
O4 C17 1.150(10) . ?
O5 C18 1.148(10) . ?
O6 C19 1.159(10) . ?
N1 C4 1.328(10) . ?
N1 C8 1.358(10) . ?
N2 C9 1.309(10) . ?
N2 N3 1.382(9) . ?
N3 C10 1.297(11) . ?
N4 C9 1.357(10) . ?
N4 C10 1.380(10) . ?
N4 C11 1.459(10) . ?
N5 C20 1.328(10) . ?
N5 C24 1.367(10) . ?
N6 C25 1.309(10) . ?
N6 N7 1.366(9) . ?
N7 C26 1.314(11) . ?
N8 C25 1.362(10) . ?
N8 C26 1.373(11) . ?
N8 C27 1.434(10) . ?
C4 C5 1.379(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.459(11) . ?
C10 H10 0.9500 . ?
C11 C16 1.351(12) . ?
C11 C12 1.362(12) . ?
C12 C13 1.368(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C20 C21 1.356(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.465(11) . ?
C26 H26 0.9500 . ?
C27 C32 1.385(11) . ?
C27 C28 1.386(12) . ?
C28 C29 1.384(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.359(13) . ?
C31 H31 0.9500 . ?
C32 H32 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
C3 Re1 C2 89.0(4) . . ?
C3 Re1 C1 89.5(4) . . ?
C2 Re1 C1 90.1(4) . . ?
C3 Re1 N2 97.2(3) . . ?
C2 Re1 N2 98.1(3) . . ?
C1 Re1 N2 169.5(3) . . ?
C3 Re1 N1 93.0(3) . . ?
C2 Re1 N1 171.9(3) . . ?
C1 Re1 N1 97.7(3) . . ?
N2 Re1 N1 73.9(3) . . ?
C3 Re1 Cl1 176.5(3) . . ?
C2 Re1 Cl1 94.5(3) . . ?
C1 Re1 Cl1 90.7(3) . . ?
N2 Re1 Cl1 82.09(18) . . ?
N1 Re1 Cl1 83.53(19) . . ?
C19 Re2 C17 87.0(4) . . ?
C19 Re2 C18 89.5(4) . . ?
C17 Re2 C18 89.3(4) . . ?
C19 Re2 N6 96.7(3) . . ?
C17 Re2 N6 170.8(3) . . ?
C18 Re2 N6 99.1(3) . . ?
C19 Re2 N5 93.9(3) . . ?
C17 Re2 N5 97.0(3) . . ?
C18 Re2 N5 173.1(3) . . ?
N6 Re2 N5 74.5(3) . . ?
C19 Re2 Cl2 177.1(3) . . ?
C17 Re2 Cl2 92.9(3) . . ?
C18 Re2 Cl2 93.5(3) . . ?
N6 Re2 Cl2 82.94(18) . . ?
N5 Re2 Cl2 83.23(18) . . ?
C4 N1 C8 116.9(7) . . ?
C4 N1 Re1 125.6(6) . . ?
C8 N1 Re1 117.5(5) . . ?
C9 N2 N3 110.3(7) . . ?
C9 N2 Re1 116.5(6) . . ?
N3 N2 Re1 131.8(5) . . ?
C10 N3 N2 104.8(7) . . ?
C9 N4 C10 104.7(7) . . ?
C9 N4 C11 130.5(7) . . ?
C10 N4 C11 124.8(7) . . ?
C20 N5 C24 118.0(8) . . ?
C20 N5 Re2 124.7(6) . . ?
C24 N5 Re2 117.3(6) . . ?
C25 N6 N7 109.6(7) . . ?
C25 N6 Re2 116.2(6) . . ?
N7 N6 Re2 133.8(6) . . ?
C26 N7 N6 105.2(7) . . ?
C25 N8 C26 103.7(7) . . ?
C25 N8 C27 129.4(7) . . ?
C26 N8 C27 126.8(7) . . ?
O1 C1 Re1 178.3(9) . . ?
O2 C2 Re1 177.5(9) . . ?
O3 C3 Re1 177.1(8) . . ?
N1 C4 C5 123.8(9) . . ?
N1 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 118.7(8) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 119.3(8) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 118.3(8) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N1 C8 C7 123.1(7) . . ?
N1 C8 C9 111.7(7) . . ?
C7 C8 C9 125.3(8) . . ?
N2 C9 N4 108.4(7) . . ?
N2 C9 C8 119.6(8) . . ?
N4 C9 C8 132.0(8) . . ?
N3 C10 N4 111.8(8) . . ?
N3 C10 H10 124.1 . . ?
N4 C10 H10 124.1 . . ?
C16 C11 C12 122.2(9) . . ?
C16 C11 N4 119.0(8) . . ?
C12 C11 N4 118.8(8) . . ?
C11 C12 C13 118.7(9) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 120.0(10) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.6(10) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 118.8(10) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 119.7(9) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
O4 C17 Re2 176.4(9) . . ?
O5 C18 Re2 179.7(9) . . ?
O6 C19 Re2 176.7(8) . . ?
N5 C20 C21 123.7(9) . . ?
N5 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C20 C21 C22 119.2(9) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 118.1(9) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 120.2(9) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
N5 C24 C23 120.7(8) . . ?
N5 C24 C25 111.9(8) . . ?
C23 C24 C25 127.3(8) . . ?
N6 C25 N8 109.6(8) . . ?
N6 C25 C24 119.8(8) . . ?
N8 C25 C24 130.5(8) . . ?
N7 C26 N8 111.8(8) . . ?
N7 C26 H26 124.1 . . ?
N8 C26 H26 124.1 . . ?
C32 C27 C28 121.3(9) . . ?
C32 C27 N8 119.1(8) . . ?
C28 C27 N8 119.6(8) . . ?
C29 C28 C27 119.3(9) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 119.1(9) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 121.1(10) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 119.9(10) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 119.3(9) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.235

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2089470'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H19 Cl4 N4 O3 Re'
_chemical_formula_weight         703.40

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

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

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

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

_cell_length_a                   10.9645(7)
_cell_length_b                   18.8237(11)
_cell_length_c                   25.0238(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5164.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      29.33

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.149
_shelx_estimated_absorpt_T_min   0.426
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            165560
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.285
_diffrn_reflns_theta_max         30.904
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8050
_reflns_number_gt                6232
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0034P)²+16.9566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8050
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0513
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.72765(2) 0.64433(2) 0.56978(2) 0.02072(3) Uani 1 1 d . . . . .
Cl1 Cl 0.87953(8) 0.68157(4) 0.50209(4) 0.02969(17) Uani 1 1 d . . . . .
O1 O 0.6336(3) 0.79602(14) 0.58664(12) 0.0488(8) Uani 1 1 d . . . . .
O2 O 0.9037(3) 0.66982(18) 0.66295(12) 0.0511(8) Uani 1 1 d . . . . .
O3 O 0.5323(3) 0.59569(16) 0.64866(11) 0.0461(7) Uani 1 1 d . . . . .
N1 N 0.6198(2) 0.61397(14) 0.49916(11) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.7905(2) 0.54031(13) 0.54697(10) 0.0203(5) Uani 1 1 d . . . . .
N3 N 0.8821(2) 0.49751(13) 0.56595(11) 0.0238(5) Uani 1 1 d . . . . .
N4 N 0.8120(2) 0.45499(13) 0.48935(10) 0.0213(5) Uani 1 1 d . . . . .
C1 C 0.6676(3) 0.73927(18) 0.57979(13) 0.0289(7) Uani 1 1 d . . . . .
C2 C 0.8375(3) 0.66056(18) 0.62811(15) 0.0308(7) Uani 1 1 d . . . . .
C3 C 0.6066(3) 0.61268(18) 0.61910(14) 0.0285(7) Uani 1 1 d . . . . .
C4 C 0.5279(3) 0.6523(2) 0.47881(14) 0.0318(7) Uani 1 1 d . . . . .
H4 H 0.507571 0.696212 0.495320 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4615(3) 0.6307(2) 0.43480(16) 0.0374(8) Uani 1 1 d . . . . .
H5 H 0.397363 0.659506 0.421297 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4892(3) 0.5667(2) 0.41065(15) 0.0381(9) Uani 1 1 d . . . . .
H6 H 0.443769 0.550709 0.380667 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5846(3) 0.52612(18) 0.43080(14) 0.0299(7) Uani 1 1 d . . . . .
H7 H 0.605771 0.482040 0.414799 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6481(3) 0.55133(16) 0.47466(12) 0.0213(6) Uani 1 1 d . . . . .
C9 C 0.7487(3) 0.51504(15) 0.50154(12) 0.0199(6) Uani 1 1 d . . . . .
C10 C 0.8927(3) 0.44689(17) 0.53055(13) 0.0253(7) Uani 1 1 d . . . . .
H10 H 0.949664 0.409014 0.533136 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8033(3) 0.40977(16) 0.44275(12) 0.0221(6) Uani 1 1 d . . . . .
C12 C 0.8343(3) 0.43584(18) 0.39324(13) 0.0282(7) Uani 1 1 d . . . . .
H12 H 0.861595 0.483451 0.389293 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8251(3) 0.39143(19) 0.34913(13) 0.0293(7) Uani 1 1 d . . . . .
H13 H 0.844791 0.409544 0.314764 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7879(3) 0.32148(18) 0.35392(13) 0.0260(7) Uani 1 1 d . . . . .
C15 C 0.7580(3) 0.29657(17) 0.40493(13) 0.0310(8) Uani 1 1 d . . . . .
H15 H 0.732255 0.248705 0.409163 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7650(3) 0.34018(16) 0.44941(13) 0.0276(7) Uani 1 1 d . . . . .
H16 H 0.744006 0.322711 0.483815 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7769(4) 0.2705(2) 0.30631(14) 0.0343(8) Uani 1 1 d . . . . .
C18 C 0.8484(5) 0.2021(2) 0.31764(19) 0.0603(14) Uani 1 1 d . . . . .
H18A H 0.810981 0.176963 0.347756 0.090 Uiso 1 1 calc R U . . .
H18B H 0.933015 0.214054 0.326489 0.090 Uiso 1 1 calc R U . . .
H18C H 0.846911 0.171612 0.285903 0.090 Uiso 1 1 calc R U . . .
C19 C 0.6414(4) 0.2543(3) 0.29788(18) 0.0542(12) Uani 1 1 d . . . . .
H19A H 0.608474 0.231235 0.329866 0.081 Uiso 1 1 calc R U . . .
H19B H 0.631831 0.222710 0.267064 0.081 Uiso 1 1 calc R U . . .
H19C H 0.597283 0.298758 0.291318 0.081 Uiso 1 1 calc R U . . .
C20 C 0.8274(4) 0.3036(2) 0.25511(15) 0.0456(10) Uani 1 1 d . . . . .
H20A H 0.820819 0.269441 0.225725 0.068 Uiso 1 1 calc R U . . .
H20B H 0.913277 0.316321 0.260440 0.068 Uiso 1 1 calc R U . . .
H20C H 0.780636 0.346442 0.246340 0.068 Uiso 1 1 calc R U . . .
C21 C 0.3879(4) 0.4781(2) 0.80413(17) 0.0468(10) Uani 1 1 d . . . . .
H21 H 0.392867 0.511228 0.835270 0.056 Uiso 1 1 calc R U . . .
Cl2 Cl 0.43046(17) 0.52426(8) 0.74640(5) 0.0781(4) Uani 1 1 d . . . . .
Cl3 Cl 0.23980(16) 0.44704(16) 0.79917(8) 0.1387(10) Uani 1 1 d . . . . .
Cl4 Cl 0.48918(16) 0.40879(7) 0.81448(6) 0.0791(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
Re1 C3 1.908(4) . ?
Re1 C2 1.917(4) . ?
Re1 C1 1.921(3) . ?
Re1 N2 2.153(2) . ?
Re1 N1 2.202(3) . ?
Re1 Cl1 2.4766(8) . ?
O1 C1 1.144(4) . ?
O2 C2 1.147(4) . ?
O3 C3 1.147(4) . ?
N1 C4 1.340(4) . ?
N1 C8 1.365(4) . ?
N2 C9 1.315(4) . ?
N2 N3 1.372(3) . ?
N3 C10 1.306(4) . ?
N4 C9 1.362(4) . ?
N4 C10 1.367(4) . ?
N4 C11 1.447(4) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.461(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(4) . ?
C11 C16 1.386(4) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(5) . ?
C14 C17 1.535(4) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20 1.530(6) . ?
C17 C19 1.530(6) . ?
C17 C18 1.533(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Cl3 1.730(5) . ?
C21 Cl4 1.732(5) . ?
C21 Cl2 1.750(4) . ?
C21 H21 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Re1 C2 89.67(15) . . ?
C3 Re1 C1 88.16(15) . . ?
C2 Re1 C1 88.16(14) . . ?
C3 Re1 N2 96.32(12) . . ?
C2 Re1 N2 98.37(12) . . ?
C1 Re1 N2 172.08(12) . . ?
C3 Re1 N1 93.70(13) . . ?
C2 Re1 N1 171.87(12) . . ?
C1 Re1 N1 99.33(12) . . ?
N2 Re1 N1 73.92(10) . . ?
C3 Re1 Cl1 176.99(10) . . ?
C2 Re1 Cl1 93.04(11) . . ?
C1 Re1 Cl1 93.23(11) . . ?
N2 Re1 Cl1 82.00(7) . . ?
N1 Re1 Cl1 83.44(7) . . ?
C4 N1 C8 117.8(3) . . ?
C4 N1 Re1 124.7(2) . . ?
C8 N1 Re1 117.6(2) . . ?
C9 N2 N3 110.0(2) . . ?
C9 N2 Re1 116.51(19) . . ?
N3 N2 Re1 132.57(19) . . ?
C10 N3 N2 105.0(2) . . ?
C9 N4 C10 104.7(2) . . ?
C9 N4 C11 129.4(3) . . ?
C10 N4 C11 125.8(3) . . ?
O1 C1 Re1 178.5(3) . . ?
O2 C2 Re1 179.5(3) . . ?
O3 C3 Re1 177.9(3) . . ?
N1 C4 C5 122.7(3) . . ?
N1 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N1 C8 C7 122.6(3) . . ?
N1 C8 C9 111.6(3) . . ?
C7 C8 C9 125.8(3) . . ?
N2 C9 N4 108.4(3) . . ?
N2 C9 C8 119.5(3) . . ?
N4 C9 C8 132.1(3) . . ?
N3 C10 N4 111.9(3) . . ?
N3 C10 H10 124.1 . . ?
N4 C10 H10 124.1 . . ?
C12 C11 C16 121.4(3) . . ?
C12 C11 N4 120.0(3) . . ?
C16 C11 N4 118.6(3) . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 C17 123.5(3) . . ?
C15 C14 C17 118.7(3) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 118.7(3) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 H16 120.6 . . ?
C20 C17 C19 108.5(3) . . ?
C20 C17 C18 108.2(4) . . ?
C19 C17 C18 110.8(4) . . ?
C20 C17 C14 111.5(3) . . ?
C19 C17 C14 107.9(3) . . ?
C18 C17 C14 110.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cl3 C21 Cl4 111.0(3) . . ?
Cl3 C21 Cl2 111.0(3) . . ?
Cl4 C21 Cl2 109.0(2) . . ?
Cl3 C21 H21 108.6 . . ?
Cl4 C21 H21 108.6 . . ?
Cl2 C21 H21 108.6 . . ?

_refine_diff_density_max         1.323
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2089471'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 Cl4 N4 O3 Re'
_chemical_formula_weight         781.51

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'
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'

_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                   16.9598(9)
_cell_length_b                   10.7879(5)
_cell_length_c                   17.1754(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.3536(18)
_cell_angle_gamma                90
_cell_volume                     2906.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.585
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            145772
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.049
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7201
_reflns_number_gt                6607
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+3.8183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7201
_refine_ls_number_parameters     427
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.243
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 1.07353(2) 0.22508(2) 0.70414(2) 0.02697(5) Uani 1 1 d . . . . .
Cl1 Cl 1.17040(4) 0.38595(7) 0.68889(4) 0.03436(15) Uani 1 1 d . . . . .
O1 O 1.21044(17) 0.1287(3) 0.86751(15) 0.0539(7) Uani 1 1 d . . . . .
O2 O 0.9567(2) 0.0211(3) 0.72314(18) 0.0649(8) Uani 1 1 d . . . . .
O3 O 1.0072(2) 0.3941(3) 0.80895(19) 0.0680(9) Uani 1 1 d . . . . .
N1 N 1.11073(15) 0.1202(2) 0.61336(14) 0.0270(4) Uani 1 1 d . . . . .
N2 N 0.99305(15) 0.2909(2) 0.58162(15) 0.0288(5) Uani 1 1 d . . . . .
N3 N 0.93297(16) 0.3832(3) 0.55461(16) 0.0365(6) Uani 1 1 d . . . . .
N4 N 0.96179(15) 0.3138(2) 0.44698(14) 0.0282(5) Uani 1 1 d . . . . .
C1 C 1.1582(2) 0.1640(3) 0.80583(19) 0.0362(6) Uani 1 1 d . . . . .
C2 C 0.9994(2) 0.0974(3) 0.71423(19) 0.0411(7) Uani 1 1 d . . . . .
C3 C 1.0330(2) 0.3311(3) 0.77023(19) 0.0404(7) Uani 1 1 d . . . . .
C4 C 1.16862(19) 0.0284(3) 0.63420(19) 0.0337(6) Uani 1 1 d . . . . .
H4 H 1.197860 0.008871 0.692040 0.040 Uiso 1 1 calc R U . . .
C5 C 1.1873(2) -0.0388(3) 0.5749(2) 0.0365(6) Uani 1 1 d . . . . .
H5 H 1.228862 -0.102795 0.591920 0.044 Uiso 1 1 calc R U . . .
C6 C 1.1451(2) -0.0119(3) 0.4907(2) 0.0350(6) Uani 1 1 d . . . . .
H6 H 1.156007 -0.058616 0.448995 0.042 Uiso 1 1 calc R U . . .
C7 C 1.08615(19) 0.0847(3) 0.46758(18) 0.0313(6) Uani 1 1 d . . . . .
H7 H 1.057025 0.106029 0.410034 0.038 Uiso 1 1 calc R U . . .
C8 C 1.07091(17) 0.1490(2) 0.53029(17) 0.0261(5) Uani 1 1 d . . . . .
C9 C 1.00996(17) 0.2496(3) 0.51693(16) 0.0257(5) Uani 1 1 d . . . . .
C10 C 0.9153(2) 0.3944(3) 0.47371(18) 0.0361(6) Uani 1 1 d . . . . .
H10 H 0.875014 0.451470 0.438052 0.043 Uiso 1 1 calc R U . . .
C11 C 0.95487(19) 0.3004(3) 0.36093(17) 0.0284(5) Uani 1 1 d . . . . .
C12 C 0.8783(2) 0.2567(3) 0.30248(18) 0.0317(6) Uani 1 1 d . . . . .
H12 H 0.832892 0.235184 0.319416 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8690(2) 0.2449(3) 0.21934(19) 0.0346(6) Uani 1 1 d . . . . .
H13 H 0.816862 0.213865 0.179404 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9344(2) 0.2777(3) 0.19263(18) 0.0294(6) Uani 1 1 d . . . . .
C15 C 1.01079(19) 0.3208(3) 0.25300(18) 0.0332(6) Uani 1 1 d . . . . .
H15 H 1.056682 0.341499 0.236556 0.040 Uiso 1 1 calc R U . . .
C16 C 1.02086(18) 0.3341(3) 0.33694(18) 0.0336(6) Uani 1 1 d . . . . .
H16 H 1.072510 0.365910 0.377171 0.040 Uiso 1 1 calc R U . . .
C17 C 0.9182(2) 0.2665(3) 0.09875(18) 0.0303(6) Uani 1 1 d . . . . .
C18 C 0.8378(2) 0.3407(3) 0.04816(18) 0.0363(6) Uani 1 1 d . . . . .
H18A H 0.846822 0.429113 0.064586 0.044 Uiso 1 1 calc R U . . .
H18B H 0.789228 0.309893 0.061188 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8168(2) 0.3284(4) -0.04683(19) 0.0439(8) Uani 1 1 d . . . . .
H19 H 0.764139 0.377030 -0.078585 0.053 Uiso 1 1 calc R U . . .
C20 C 0.8018(3) 0.1920(4) -0.0722(2) 0.0502(9) Uani 1 1 d . . . . .
H20A H 0.787196 0.183495 -0.133539 0.060 Uiso 1 1 calc R U . . .
H20B H 0.753677 0.159347 -0.059147 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8835(3) 0.1183(4) -0.0234(2) 0.0488(9) Uani 1 1 d . . . . .
H21 H 0.874511 0.029118 -0.040252 0.059 Uiso 1 1 calc R U . . .
C22 C 0.9574(3) 0.1701(4) -0.0438(2) 0.0562(10) Uani 1 1 d . . . . .
H22A H 1.009788 0.121881 -0.013488 0.067 Uiso 1 1 calc R U . . .
H22B H 0.944042 0.162819 -0.104935 0.067 Uiso 1 1 calc R U . . .
C23 C 0.9718(2) 0.3061(4) -0.0173(2) 0.0468(8) Uani 1 1 d . . . . .
H23 H 1.020541 0.339451 -0.030162 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9923(2) 0.3171(3) 0.07733(19) 0.0386(7) Uani 1 1 d . . . . .
H24A H 1.002529 0.405154 0.094537 0.046 Uiso 1 1 calc R U . . .
H24B H 1.044905 0.269969 0.108890 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9041(2) 0.1297(3) 0.0715(2) 0.0415(7) Uani 1 1 d . . . . .
H25A H 0.956144 0.081396 0.103149 0.050 Uiso 1 1 calc R U . . .
H25B H 0.856519 0.095291 0.084708 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8912(3) 0.3794(4) -0.0665(2) 0.0490(9) Uani 1 1 d . . . . .
H26A H 0.878265 0.372475 -0.127628 0.059 Uiso 1 1 calc R U . . .
H26B H 0.900037 0.468056 -0.050707 0.059 Uiso 1 1 calc R U . . .
C27 C 0.2607(10) 0.2001(10) 0.1550(7) 0.094(3) Uani 0.5 1 d D U P A 1
H27 H 0.320118 0.167792 0.171512 0.113 Uiso 0.5 1 calc R U P A 1
Cl2 Cl 0.20037(19) 0.1195(3) 0.20373(18) 0.0665(7) Uani 0.5 1 d D U P A 1
Cl3 Cl 0.2566(4) 0.3561(4) 0.1813(3) 0.1034(14) Uani 0.5 1 d D U P A 1
Cl4 Cl 0.2079(6) 0.2277(8) 0.0431(4) 0.140(3) Uani 0.5 1 d D U P A 1
C27' C 0.2164(14) 0.209(2) 0.0650(12) 0.132(4) Uani 0.25 1 d D U P B 2
H27' H 0.163243 0.158008 0.043747 0.158 Uiso 0.25 1 calc R U P B 2
Cl2' Cl 0.3099(5) 0.1426(8) 0.1304(5) 0.1092(19) Uani 0.25 1 d D U P B 2
Cl3' Cl 0.2201(7) 0.3396(11) 0.1251(8) 0.149(3) Uani 0.25 1 d D U P B 2
Cl4' Cl 0.2535(12) 0.2753(16) -0.0064(10) 0.218(4) Uani 0.25 1 d D U P B 2
C27" C 0.2796(17) 0.1949(16) 0.1442(8) 0.084(3) Uani 0.25 1 d D U P C 3
H27" H 0.335771 0.161335 0.147479 0.101 Uiso 0.25 1 calc R U P C 3
Cl2" Cl 0.2487(6) 0.0899(6) 0.1982(3) 0.096(2) Uani 0.25 1 d D U P C 3
Cl3" Cl 0.3069(5) 0.3260(8) 0.1965(4) 0.0785(18) Uani 0.25 1 d D U P C 3
Cl4" Cl 0.2214(6) 0.1928(10) 0.0398(5) 0.0729(18) Uani 0.25 1 d D U P C 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.908(3) . ?
Re1 C3 1.914(3) . ?
Re1 C2 1.916(3) . ?
Re1 N2 2.147(2) . ?
Re1 N1 2.204(2) . ?
Re1 Cl1 2.4712(7) . ?
O1 C1 1.156(4) . ?
O2 C2 1.144(4) . ?
O3 C3 1.147(4) . ?
N1 C4 1.344(4) . ?
N1 C8 1.362(3) . ?
N2 C9 1.326(4) . ?
N2 N3 1.373(3) . ?
N3 C10 1.311(4) . ?
N4 C9 1.358(3) . ?
N4 C10 1.365(4) . ?
N4 C11 1.445(3) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.456(4) . ?
C10 H10 0.9500 . ?
C11 C16 1.380(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(4) . ?
C14 C17 1.534(4) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.533(4) . ?
C17 C24 1.538(4) . ?
C17 C25 1.539(4) . ?
C18 C19 1.538(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C26 1.528(5) . ?
C19 C20 1.528(6) . ?
C19 H19 1.0000 . ?
C20 C21 1.540(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(6) . ?
C21 C25 1.536(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.527(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.526(5) . ?
C23 C24 1.532(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 Cl3 1.751(11) . ?
C27 Cl2 1.775(11) . ?
C27 Cl4 1.810(11) . ?
C27 H27 1.0000 . ?
C27' Cl2' 1.714(16) . ?
C27' Cl4' 1.730(16) . ?
C27' Cl3' 1.732(16) . ?
C27' H27' 1.0000 . ?
C27" Cl3" 1.646(13) . ?
C27" Cl2" 1.671(13) . ?
C27" Cl4" 1.685(13) . ?
C27" H27" 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Re1 C3 88.80(14) . . ?
C1 Re1 C2 87.74(14) . . ?
C3 Re1 C2 88.85(15) . . ?
C1 Re1 N2 171.12(12) . . ?
C3 Re1 N2 98.37(12) . . ?
C2 Re1 N2 97.59(12) . . ?
C1 Re1 N1 98.73(11) . . ?
C3 Re1 N1 172.05(11) . . ?
C2 Re1 N1 93.98(12) . . ?
N2 Re1 N1 73.91(9) . . ?
C1 Re1 Cl1 92.30(10) . . ?
C3 Re1 Cl1 92.66(11) . . ?
C2 Re1 Cl1 178.49(11) . . ?
N2 Re1 Cl1 82.19(7) . . ?
N1 Re1 Cl1 84.53(6) . . ?
C4 N1 C8 117.9(2) . . ?
C4 N1 Re1 124.51(19) . . ?
C8 N1 Re1 117.58(18) . . ?
C9 N2 N3 109.3(2) . . ?
C9 N2 Re1 116.78(19) . . ?
N3 N2 Re1 133.20(18) . . ?
C10 N3 N2 105.4(2) . . ?
C9 N4 C10 104.9(2) . . ?
C9 N4 C11 129.9(2) . . ?
C10 N4 C11 125.1(2) . . ?
O1 C1 Re1 178.8(3) . . ?
O2 C2 Re1 177.7(3) . . ?
O3 C3 Re1 178.7(4) . . ?
N1 C4 C5 122.6(3) . . ?
N1 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N1 C8 C7 122.4(3) . . ?
N1 C8 C9 112.0(2) . . ?
C7 C8 C9 125.6(3) . . ?
N2 C9 N4 108.7(2) . . ?
N2 C9 C8 119.1(2) . . ?
N4 C9 C8 132.2(3) . . ?
N3 C10 N4 111.7(3) . . ?
N3 C10 H10 124.2 . . ?
N4 C10 H10 124.2 . . ?
C16 C11 C12 121.0(3) . . ?
C16 C11 N4 121.3(3) . . ?
C12 C11 N4 117.7(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C17 123.4(3) . . ?
C13 C14 C17 118.6(3) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C11 C16 C15 119.2(3) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C14 108.7(2) . . ?
C18 C17 C24 108.1(3) . . ?
C14 C17 C24 112.8(2) . . ?
C18 C17 C25 109.1(3) . . ?
C14 C17 C25 109.8(2) . . ?
C24 C17 C25 108.3(3) . . ?
C17 C18 C19 110.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C26 C19 C20 110.2(3) . . ?
C26 C19 C18 109.0(3) . . ?
C20 C19 C18 109.4(3) . . ?
C26 C19 H19 109.4 . . ?
C20 C19 H19 109.4 . . ?
C18 C19 H19 109.4 . . ?
C19 C20 C21 108.9(3) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C25 109.8(3) . . ?
C22 C21 C20 109.4(3) . . ?
C25 C21 C20 109.4(3) . . ?
C22 C21 H21 109.4 . . ?
C25 C21 H21 109.4 . . ?
C20 C21 H21 109.4 . . ?
C23 C22 C21 109.6(3) . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C26 C23 C22 108.9(3) . . ?
C26 C23 C24 110.0(3) . . ?
C22 C23 C24 109.7(3) . . ?
C26 C23 H23 109.4 . . ?
C22 C23 H23 109.4 . . ?
C24 C23 H23 109.4 . . ?
C23 C24 C17 110.5(3) . . ?
C23 C24 H24A 109.6 . . ?
C17 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C17 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C21 C25 C17 110.2(3) . . ?
C21 C25 H25A 109.6 . . ?
C17 C25 H25A 109.6 . . ?
C21 C25 H25B 109.6 . . ?
C17 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C23 C26 C19 109.4(3) . . ?
C23 C26 H26A 109.8 . . ?
C19 C26 H26A 109.8 . . ?
C23 C26 H26B 109.8 . . ?
C19 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
Cl3 C27 Cl2 105.2(7) . . ?
Cl3 C27 Cl4 93.6(7) . . ?
Cl2 C27 Cl4 116.1(8) . . ?
Cl3 C27 H27 113.3 . . ?
Cl2 C27 H27 113.3 . . ?
Cl4 C27 H27 113.3 . . ?
Cl2' C27' Cl4' 98.2(13) . . ?
Cl2' C27' Cl3' 97.7(11) . . ?
Cl4' C27' Cl3' 98.5(13) . . ?
Cl2' C27' H27' 119.3 . . ?
Cl4' C27' H27' 119.3 . . ?
Cl3' C27' H27' 119.3 . . ?
Cl3" C27" Cl2" 111.2(9) . . ?
Cl3" C27" Cl4" 121.5(11) . . ?
Cl2" C27" Cl4" 113.7(10) . . ?
Cl3" C27" H27" 102.5 . . ?
Cl2" C27" H27" 102.5 . . ?
Cl4" C27" H27" 102.5 . . ?

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
C9 N2 N3 C10 0.2(3) . . . . ?
Re1 N2 N3 C10 169.5(2) . . . . ?
C8 N1 C4 C5 -1.5(4) . . . . ?
Re1 N1 C4 C5 177.0(2) . . . . ?
N1 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C4 N1 C8 C7 2.1(4) . . . . ?
Re1 N1 C8 C7 -176.6(2) . . . . ?
C4 N1 C8 C9 179.9(2) . . . . ?
Re1 N1 C8 C9 1.2(3) . . . . ?
C6 C7 C8 N1 -0.7(4) . . . . ?
C6 C7 C8 C9 -178.2(3) . . . . ?
N3 N2 C9 N4 0.2(3) . . . . ?
Re1 N2 C9 N4 -171.15(18) . . . . ?
N3 N2 C9 C8 -178.7(2) . . . . ?
Re1 N2 C9 C8 10.0(3) . . . . ?
C10 N4 C9 N2 -0.4(3) . . . . ?
C11 N4 C9 N2 -177.5(3) . . . . ?
C10 N4 C9 C8 178.2(3) . . . . ?
C11 N4 C9 C8 1.2(5) . . . . ?
N1 C8 C9 N2 -7.3(4) . . . . ?
C7 C8 C9 N2 170.4(3) . . . . ?
N1 C8 C9 N4 174.2(3) . . . . ?
C7 C8 C9 N4 -8.1(5) . . . . ?
N2 N3 C10 N4 -0.5(4) . . . . ?
C9 N4 C10 N3 0.6(4) . . . . ?
C11 N4 C10 N3 177.8(3) . . . . ?
C9 N4 C11 C16 -70.6(4) . . . . ?
C10 N4 C11 C16 112.9(4) . . . . ?
C9 N4 C11 C12 111.8(4) . . . . ?
C10 N4 C11 C12 -64.7(4) . . . . ?
C16 C11 C12 C13 1.2(5) . . . . ?
N4 C11 C12 C13 178.8(3) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C12 C13 C14 C17 -177.8(3) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C17 C14 C15 C16 177.2(3) . . . . ?
C12 C11 C16 C15 -1.7(5) . . . . ?
N4 C11 C16 C15 -179.2(3) . . . . ?
C14 C15 C16 C11 1.9(5) . . . . ?
C15 C14 C17 C18 -124.2(3) . . . . ?
C13 C14 C17 C18 54.7(4) . . . . ?
C15 C14 C17 C24 -4.3(4) . . . . ?
C13 C14 C17 C24 174.6(3) . . . . ?
C15 C14 C17 C25 116.6(3) . . . . ?
C13 C14 C17 C25 -64.5(4) . . . . ?
C14 C17 C18 C19 -177.8(3) . . . . ?
C24 C17 C18 C19 59.4(3) . . . . ?
C25 C17 C18 C19 -58.1(4) . . . . ?
C17 C18 C19 C26 -60.7(4) . . . . ?
C17 C18 C19 C20 59.9(4) . . . . ?
C26 C19 C20 C21 59.3(4) . . . . ?
C18 C19 C20 C21 -60.6(4) . . . . ?
C19 C20 C21 C22 -59.3(4) . . . . ?
C19 C20 C21 C25 61.0(4) . . . . ?
C25 C21 C22 C23 -59.4(4) . . . . ?
C20 C21 C22 C23 60.6(4) . . . . ?
C21 C22 C23 C26 -61.0(4) . . . . ?
C21 C22 C23 C24 59.4(4) . . . . ?
C26 C23 C24 C17 59.7(4) . . . . ?
C22 C23 C24 C17 -60.1(4) . . . . ?
C18 C17 C24 C23 -58.6(4) . . . . ?
C14 C17 C24 C23 -178.8(3) . . . . ?
C25 C17 C24 C23 59.4(4) . . . . ?
C22 C21 C25 C17 59.9(4) . . . . ?
C20 C21 C25 C17 -60.1(4) . . . . ?
C18 C17 C25 C21 58.2(4) . . . . ?
C14 C17 C25 C21 177.2(3) . . . . ?
C24 C17 C25 C21 -59.2(4) . . . . ?
C22 C23 C26 C19 60.4(4) . . . . ?
C24 C23 C26 C19 -59.7(4) . . . . ?
C20 C19 C26 C23 -60.3(4) . . . . ?
C18 C19 C26 C23 59.8(4) . . . . ?

_refine_diff_density_max         1.026
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.104

