# 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_L1
_audit_block_doi                 10.5517/ccdc.csd.cc2d8rzf
_database_code_depnum_ccdc_archive 'CCDC 2212965'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2023-03-07 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            'C18 H16 N6'
_chemical_formula_weight         316.37

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.5185(5)
_cell_length_b                   7.0893(4)
_cell_length_c                   11.7987(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.989(2)
_cell_angle_gamma                90
_cell_volume                     786.39(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      30.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7258
_exptl_absorpt_correction_T_max  0.7456
_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            32207
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.364
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2389
_reflns_number_gt                2146
_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 2014/5 (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)+(0.0731P)²+0.1891P] 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         2389
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.40087(8) 0.20088(11) 0.41851(7) 0.02002(18) Uani 1 1 d . . . . .
N2 N 0.63340(9) 0.16779(12) 0.46533(8) 0.0240(2) Uani 1 1 d . . . . .
N3 N 0.60646(9) 0.33578(12) 0.40552(8) 0.0252(2) Uani 1 1 d . . . . .
C1 C 0.50965(9) 0.08970(13) 0.47205(8) 0.0194(2) Uani 1 1 d . . . . .
C2 C 0.46784(10) 0.35275(13) 0.37891(8) 0.0219(2) Uani 1 1 d . . . . .
C3 C 0.39170(12) 0.51026(16) 0.31299(10) 0.0314(2) Uani 1 1 d . . . . .
H3A H 0.460505 0.605865 0.297319 0.047 Uiso 1 1 calc R U . . .
H3B H 0.324094 0.566808 0.357787 0.047 Uiso 1 1 calc R U . . .
H3C H 0.340195 0.462145 0.240326 0.047 Uiso 1 1 calc R U . . .
C4 C 0.24852(9) 0.17793(13) 0.40627(8) 0.01989(19) Uani 1 1 d . . . . .
C5 C 0.17581(10) 0.27211(15) 0.48244(9) 0.0247(2) Uani 1 1 d . . . . .
H5 H 0.225619 0.346339 0.542739 0.030 Uiso 1 1 calc R U . . .
C6 C 0.02850(11) 0.25556(15) 0.46865(10) 0.0282(2) Uani 1 1 d . . . . .
H6 H -0.023035 0.317583 0.520536 0.034 Uiso 1 1 calc R U . . .
C7 C -0.04323(10) 0.14913(15) 0.37968(10) 0.0293(2) Uani 1 1 d . . . . .
H7 H -0.143877 0.138900 0.370620 0.035 Uiso 1 1 calc R U . . .
C8 C 0.03082(11) 0.05720(16) 0.30356(10) 0.0294(2) Uani 1 1 d . . . . .
H8 H -0.019282 -0.015104 0.242458 0.035 Uiso 1 1 calc R U . . .
C9 C 0.17858(10) 0.07073(14) 0.31657(9) 0.0251(2) Uani 1 1 d . . . . .
H9 H 0.230195 0.007847 0.265080 0.030 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
N1 C2 1.3700(12) . ?
N1 C1 1.3741(11) . ?
N1 C4 1.4438(11) . ?
N2 C1 1.3151(11) . ?
N2 N3 1.3876(12) . ?
N3 C2 1.3133(12) . ?
C1 C1 1.4574(18) 3_656 ?
C2 C3 1.4835(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.3859(13) . ?
C4 C5 1.3881(13) . ?
C5 C6 1.3910(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.3833(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.3878(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.3940(14) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C1 104.49(8) . . ?
C2 N1 C4 124.61(8) . . ?
C1 N1 C4 130.86(8) . . ?
C1 N2 N3 107.21(8) . . ?
C2 N3 N2 107.40(8) . . ?
N2 C1 N1 110.39(8) . . ?
N2 C1 C1 124.90(10) . 3_656 ?
N1 C1 C1 124.71(10) . 3_656 ?
N3 C2 N1 110.50(8) . . ?
N3 C2 C3 125.77(9) . . ?
N1 C2 C3 123.71(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 121.97(9) . . ?
C9 C4 N1 119.56(8) . . ?
C5 C4 N1 118.40(8) . . ?
C4 C5 C6 118.63(9) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 120.25(9) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.46(9) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 120.14(10) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 118.55(9) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?

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 N2 N3 C2 0.21(11) . . . . ?
N3 N2 C1 N1 -0.05(11) . . . . ?
N3 N2 C1 C1 179.73(11) . . . 3_656 ?
C2 N1 C1 N2 -0.12(10) . . . . ?
C4 N1 C1 N2 -178.01(9) . . . . ?
C2 N1 C1 C1 -179.91(11) . . . 3_656 ?
C4 N1 C1 C1 2.21(18) . . . 3_656 ?
N2 N3 C2 N1 -0.30(11) . . . . ?
N2 N3 C2 C3 -178.95(9) . . . . ?
C1 N1 C2 N3 0.26(11) . . . . ?
C4 N1 C2 N3 178.32(8) . . . . ?
C1 N1 C2 C3 178.94(9) . . . . ?
C4 N1 C2 C3 -3.00(15) . . . . ?
C2 N1 C4 C9 96.73(11) . . . . ?
C1 N1 C4 C9 -85.76(13) . . . . ?
C2 N1 C4 C5 -80.32(12) . . . . ?
C1 N1 C4 C5 97.19(12) . . . . ?
C9 C4 C5 C6 0.89(15) . . . . ?
N1 C4 C5 C6 177.87(9) . . . . ?
C4 C5 C6 C7 -0.84(16) . . . . ?
C5 C6 C7 C8 0.26(17) . . . . ?
C6 C7 C8 C9 0.31(17) . . . . ?
C5 C4 C9 C8 -0.34(15) . . . . ?
N1 C4 C9 C8 -177.28(9) . . . . ?
C7 C8 C9 C4 -0.27(16) . . . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 2212966'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2023-03-07 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         'C21 H16 Cl N6 O3 Re'
_chemical_formula_sum            'C21 H16 Cl N6 O3 Re'
_chemical_formula_weight         622.05

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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.3018(5)
_cell_length_b                   22.7231(10)
_cell_length_c                   11.6873(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.998(2)
_cell_angle_gamma                90
_cell_volume                     2171.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.24

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.756
_shelx_estimated_absorpt_T_min   0.392
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6132
_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            69475
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.935
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5397
_reflns_number_gt                4509
_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)+(0.0272P)²+4.4846P] 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         5397
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.21209(2) 0.33459(2) 0.33982(2) 0.02182(5) Uani 1 1 d . . . . .
Cl1 Cl 0.46184(14) 0.36227(5) 0.26709(11) 0.0397(3) Uani 1 1 d . . . . .
O1 O -0.0943(5) 0.30361(17) 0.4382(3) 0.0503(9) Uani 1 1 d . . . . .
O2 O 0.1736(4) 0.22343(15) 0.1889(3) 0.0430(8) Uani 1 1 d . . . . .
O3 O 0.0008(5) 0.40836(16) 0.1518(3) 0.0466(9) Uani 1 1 d . . . . .
N1 N 0.2018(4) 0.45862(14) 0.4826(3) 0.0247(7) Uani 1 1 d . . . . .
N2 N 0.2734(4) 0.40509(14) 0.4658(3) 0.0238(7) Uani 1 1 d . . . . .
N3 N 0.3876(4) 0.43707(14) 0.6374(3) 0.0216(7) Uani 1 1 d . . . . .
N4 N 0.3916(4) 0.29847(14) 0.4806(3) 0.0250(7) Uani 1 1 d . . . . .
N5 N 0.4822(4) 0.24734(14) 0.4897(3) 0.0262(7) Uani 1 1 d . . . . .
N6 N 0.5997(4) 0.31172(14) 0.6204(3) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.0185(5) 0.31484(18) 0.4071(4) 0.0280(9) Uani 1 1 d . . . . .
C2 C 0.1860(5) 0.26524(19) 0.2437(4) 0.0278(9) Uani 1 1 d . . . . .
C3 C 0.0788(5) 0.37979(18) 0.2221(4) 0.0287(9) Uani 1 1 d . . . . .
C4 C 0.3839(5) 0.39318(17) 0.5582(3) 0.0216(8) Uani 1 1 d . . . . .
C5 C 0.2707(5) 0.47674(16) 0.5861(3) 0.0225(8) Uani 1 1 d . . . . .
C6 C 0.2266(5) 0.53131(18) 0.6437(4) 0.0290(9) Uani 1 1 d . . . . .
H6A H 0.125672 0.547741 0.599270 0.043 Uiso 1 1 calc R U . . .
H6B H 0.315202 0.560110 0.646995 0.043 Uiso 1 1 calc R U . . .
H6C H 0.210028 0.522054 0.722692 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4617(5) 0.33620(17) 0.5587(3) 0.0214(7) Uani 1 1 d . . . . .
C8 C 0.6066(5) 0.25632(17) 0.5747(4) 0.0250(8) Uani 1 1 d . . . . .
C9 C 0.7396(5) 0.21402(18) 0.6158(4) 0.0296(9) Uani 1 1 d . . . . .
H9A H 0.730340 0.200358 0.693883 0.044 Uiso 1 1 calc R U . . .
H9B H 0.845613 0.233361 0.617933 0.044 Uiso 1 1 calc R U . . .
H9C H 0.730961 0.180340 0.562678 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4686(5) 0.43854(17) 0.7573(3) 0.0221(8) Uani 1 1 d . . . . .
C11 C 0.4189(5) 0.39871(18) 0.8339(4) 0.0285(9) Uani 1 1 d . . . . .
H11 H 0.335629 0.370627 0.808201 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4945(6) 0.4012(2) 0.9490(4) 0.0355(10) Uani 1 1 d . . . . .
H12 H 0.461336 0.374973 1.003738 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6167(6) 0.4411(2) 0.9850(4) 0.0408(12) Uani 1 1 d . . . . .
H13 H 0.667767 0.442171 1.064235 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6656(6) 0.4796(2) 0.9067(4) 0.0381(11) Uani 1 1 d . . . . .
H14 H 0.751408 0.506710 0.932245 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5914(5) 0.47914(18) 0.7915(4) 0.0291(9) Uani 1 1 d . . . . .
H15 H 0.623799 0.505927 0.737312 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7332(5) 0.34194(17) 0.6933(3) 0.0237(8) Uani 1 1 d . . . . .
C17 C 0.7867(5) 0.32243(19) 0.8053(4) 0.0301(9) Uani 1 1 d . . . . .
H17 H 0.734738 0.290582 0.837002 0.036 Uiso 1 1 calc R U . . .
C18 C 0.9213(6) 0.3516(3) 0.8706(4) 0.0435(12) Uani 1 1 d . . . . .
H18 H 0.964954 0.338444 0.946787 0.052 Uiso 1 1 calc R U . . .
C19 C 0.9899(6) 0.3991(3) 0.8246(5) 0.0502(14) Uani 1 1 d . . . . .
H19 H 1.078204 0.419402 0.870506 0.060 Uiso 1 1 calc R U . . .
C20 C 0.9326(6) 0.4176(2) 0.7130(6) 0.0497(14) Uani 1 1 d . . . . .
H20 H 0.981876 0.450315 0.682169 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8048(6) 0.3889(2) 0.6463(4) 0.0343(10) Uani 1 1 d . . . . .
H21 H 0.765799 0.401170 0.568725 0.041 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 1.908(4) . ?
Re1 C2 1.925(4) . ?
Re1 C1 1.960(5) . ?
Re1 N2 2.175(3) . ?
Re1 N4 2.179(3) . ?
Re1 Cl1 2.4553(11) . ?
O1 C1 1.091(5) . ?
O2 C2 1.141(5) . ?
O3 C3 1.154(5) . ?
N1 C5 1.312(5) . ?
N1 N2 1.383(4) . ?
N2 C4 1.318(5) . ?
N3 C4 1.357(5) . ?
N3 C5 1.383(5) . ?
N3 C10 1.446(5) . ?
N4 C7 1.312(5) . ?
N4 N5 1.378(4) . ?
N5 C8 1.318(5) . ?
N6 C7 1.363(5) . ?
N6 C8 1.373(5) . ?
N6 C16 1.448(5) . ?
C4 C7 1.446(5) . ?
C5 C6 1.486(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.480(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.381(6) . ?
C10 C11 1.385(6) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.380(6) . ?
C16 C21 1.382(6) . ?
C17 C18 1.405(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(7) . ?
C20 H20 0.9500 . ?
C21 H21 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 91.59(17) . . ?
C3 Re1 C1 89.97(18) . . ?
C2 Re1 C1 91.71(18) . . ?
C3 Re1 N2 97.45(15) . . ?
C2 Re1 N2 170.70(15) . . ?
C1 Re1 N2 90.50(15) . . ?
C3 Re1 N4 168.98(15) . . ?
C2 Re1 N4 97.19(15) . . ?
C1 Re1 N4 96.40(15) . . ?
N2 Re1 N4 73.59(12) . . ?
C3 Re1 Cl1 91.80(14) . . ?
C2 Re1 Cl1 91.36(13) . . ?
C1 Re1 Cl1 176.41(13) . . ?
N2 Re1 Cl1 86.17(10) . . ?
N4 Re1 Cl1 81.37(10) . . ?
C5 N1 N2 106.2(3) . . ?
C4 N2 N1 108.6(3) . . ?
C4 N2 Re1 116.8(3) . . ?
N1 N2 Re1 133.5(2) . . ?
C4 N3 C5 104.6(3) . . ?
C4 N3 C10 129.0(3) . . ?
C5 N3 C10 125.3(3) . . ?
C7 N4 N5 109.1(3) . . ?
C7 N4 Re1 116.2(3) . . ?
N5 N4 Re1 131.9(3) . . ?
C8 N5 N4 105.9(3) . . ?
C7 N6 C8 104.8(3) . . ?
C7 N6 C16 127.2(3) . . ?
C8 N6 C16 125.8(3) . . ?
O1 C1 Re1 175.8(4) . . ?
O2 C2 Re1 178.2(4) . . ?
O3 C3 Re1 178.2(4) . . ?
N2 C4 N3 109.8(3) . . ?
N2 C4 C7 115.7(3) . . ?
N3 C4 C7 134.3(4) . . ?
N1 C5 N3 110.8(3) . . ?
N1 C5 C6 125.3(4) . . ?
N3 C5 C6 123.9(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N6 109.4(3) . . ?
N4 C7 C4 116.0(3) . . ?
N6 C7 C4 134.5(3) . . ?
N5 C8 N6 110.8(3) . . ?
N5 C8 C9 125.9(4) . . ?
N6 C8 C9 123.3(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 122.5(4) . . ?
C15 C10 N3 119.4(4) . . ?
C11 C10 N3 118.0(4) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 118.0(4) . . ?
C14 C15 H15 121.0 . . ?
C10 C15 H15 121.0 . . ?
C17 C16 C21 122.4(4) . . ?
C17 C16 N6 119.6(4) . . ?
C21 C16 N6 118.1(4) . . ?
C16 C17 C18 117.3(4) . . ?
C16 C17 H17 121.4 . . ?
C18 C17 H17 121.4 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C16 119.1(5) . . ?
C20 C21 H21 120.5 . . ?
C16 C21 H21 120.5 . . ?

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
C5 N1 N2 C4 -0.9(4) . . . . ?
C5 N1 N2 Re1 166.4(3) . . . . ?
C7 N4 N5 C8 -0.1(4) . . . . ?
Re1 N4 N5 C8 159.7(3) . . . . ?
N1 N2 C4 N3 0.6(4) . . . . ?
Re1 N2 C4 N3 -169.2(2) . . . . ?
N1 N2 C4 C7 175.3(3) . . . . ?
Re1 N2 C4 C7 5.6(5) . . . . ?
C5 N3 C4 N2 0.0(4) . . . . ?
C10 N3 C4 N2 168.8(4) . . . . ?
C5 N3 C4 C7 -173.4(4) . . . . ?
C10 N3 C4 C7 -4.6(7) . . . . ?
N2 N1 C5 N3 0.9(4) . . . . ?
N2 N1 C5 C6 -177.1(4) . . . . ?
C4 N3 C5 N1 -0.6(4) . . . . ?
C10 N3 C5 N1 -169.9(4) . . . . ?
C4 N3 C5 C6 177.4(4) . . . . ?
C10 N3 C5 C6 8.1(6) . . . . ?
N5 N4 C7 N6 0.5(4) . . . . ?
Re1 N4 C7 N6 -162.9(2) . . . . ?
N5 N4 C7 C4 178.2(3) . . . . ?
Re1 N4 C7 C4 14.8(5) . . . . ?
C8 N6 C7 N4 -0.6(4) . . . . ?
C16 N6 C7 N4 163.4(4) . . . . ?
C8 N6 C7 C4 -177.7(4) . . . . ?
C16 N6 C7 C4 -13.7(7) . . . . ?
N2 C4 C7 N4 -13.6(5) . . . . ?
N3 C4 C7 N4 159.5(4) . . . . ?
N2 C4 C7 N6 163.4(4) . . . . ?
N3 C4 C7 N6 -23.5(8) . . . . ?
N4 N5 C8 N6 -0.3(5) . . . . ?
N4 N5 C8 C9 -179.0(4) . . . . ?
C7 N6 C8 N5 0.6(5) . . . . ?
C16 N6 C8 N5 -163.8(4) . . . . ?
C7 N6 C8 C9 179.4(4) . . . . ?
C16 N6 C8 C9 15.0(6) . . . . ?
C4 N3 C10 C15 116.9(5) . . . . ?
C5 N3 C10 C15 -76.4(5) . . . . ?
C4 N3 C10 C11 -63.1(5) . . . . ?
C5 N3 C10 C11 103.5(4) . . . . ?
C15 C10 C11 C12 1.3(6) . . . . ?
N3 C10 C11 C12 -178.6(4) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C10 -0.8(7) . . . . ?
C11 C10 C15 C14 -0.3(6) . . . . ?
N3 C10 C15 C14 179.7(4) . . . . ?
C7 N6 C16 C17 129.2(4) . . . . ?
C8 N6 C16 C17 -69.9(5) . . . . ?
C7 N6 C16 C21 -52.2(6) . . . . ?
C8 N6 C16 C21 108.7(5) . . . . ?
C21 C16 C17 C18 -1.3(6) . . . . ?
N6 C16 C17 C18 177.2(4) . . . . ?
C16 C17 C18 C19 2.8(7) . . . . ?
C17 C18 C19 C20 -2.4(8) . . . . ?
C18 C19 C20 C21 0.5(8) . . . . ?
C19 C20 C21 C16 1.0(8) . . . . ?
C17 C16 C21 C20 -0.5(7) . . . . ?
N6 C16 C21 C20 -179.0(4) . . . . ?

_refine_diff_density_max         1.768
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.126

