# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Re-T-Phe
_database_code_depnum_ccdc_archive 'CCDC 2327668'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;

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

_chemical_formula_moiety         'C17 H12 Cl N4 O3 Re'
_chemical_formula_sum            'C17 H12 Cl N4 O3 Re'
_chemical_formula_weight         541.97
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P n'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   7.4855(4)
_cell_length_b                   8.5760(4)
_cell_length_c                   13.7433(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.0600(10)
_cell_angle_gamma                90
_cell_volume                     855.83(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      33.16

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_F_000             516

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

_exptl_absorpt_coefficient_mu    7.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_T_max  0.7465

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

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_number            27075
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.884
_reflns_Friedel_fraction_full    0.87
_reflns_Friedel_fraction_max     0.768
_reflns_Friedel_coverage         0.766
_reflns_number_total             5797
_reflns_number_gt                5592
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.2362P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5797
_refine_ls_number_parameters     237
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0166
_refine_ls_wR_factor_ref         0.0377
_refine_ls_wR_factor_gt          0.0374
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.014(8)
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.6599(5) -0.0850(4) 0.8074(3) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.7478(6) 0.0676(4) 0.6559(3) 0.0308(8) Uani 1 1 d . . . . .
C3 C 1.0147(6) 0.0388(4) 0.8293(2) 0.0272(7) Uani 1 1 d . . . . .
N3 N 0.9382(4) 0.5695(3) 0.9025(2) 0.0244(5) Uani 1 1 d . . . . .
C5 C 0.8766(5) 0.4206(4) 0.9041(3) 0.0232(6) Uani 1 1 d . . . . .
C6 C 0.8299(5) 0.3305(4) 0.9835(2) 0.0228(6) Uani 1 1 d . . . . .
C7 C 0.8413(6) 0.3799(4) 1.0818(3) 0.0292(7) Uani 1 1 d . . . . .
H7 H 0.884719 0.481313 1.10319 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7874(6) 0.2768(5) 1.1476(3) 0.0336(8) Uani 1 1 d . . . . .
H8 H 0.79175 0.307937 1.214503 0.04 Uiso 1 1 calc R U . . .
C9 C 0.7281(7) 0.1300(5) 1.1154(3) 0.0385(9) Uani 1 1 d . . . . .
H9 H 0.693136 0.057724 1.159778 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7203(7) 0.0892(5) 1.0171(3) 0.0327(8) Uani 1 1 d . . . . .
H10 H 0.679356 -0.012717 0.995268 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9099(5) 0.4877(4) 0.6537(3) 0.0243(6) Uani 1 1 d . . . . .
C12 C 0.9776(6) 0.3645(4) 0.6092(3) 0.0311(7) Uani 1 1 d . . . . .
H12 H 1.029721 0.276284 0.647511 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9681(7) 0.3719(5) 0.5070(4) 0.0392(9) Uani 1 1 d . . . . .
H13 H 1.008092 0.285655 0.4744 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9009(6) 0.5037(6) 0.4526(3) 0.0409(10) Uani 1 1 d . . . . .
H14 H 0.897504 0.508492 0.383157 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8382(6) 0.6291(5) 0.4987(3) 0.0377(10) Uani 1 1 d . . . . .
H15 H 0.793944 0.720118 0.461117 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8404(6) 0.6215(4) 0.6003(3) 0.0300(7) Uani 1 1 d . . . . .
H16 H 0.795458 0.705725 0.632414 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9838(6) 0.6859(4) 0.9827(3) 0.0336(8) Uani 1 1 d . . . . .
H17A H 1.020057 0.783522 0.955798 0.05 Uiso 1 1 calc R U . . .
H17B H 1.085931 0.647511 1.03624 0.05 Uiso 1 1 calc R U . . .
H17C H 0.876049 0.704415 1.009773 0.05 Uiso 1 1 calc R U . . .
Cl1 Cl 0.45025(16) 0.24629(12) 0.74472(8) 0.0371(2) Uani 1 1 d . . . . .
C4 C 0.8596(5) 0.3574(4) 0.8088(3) 0.0237(6) Uani 1 1 d . . . . .
N1 N 0.9122(4) 0.4789(3) 0.7580(2) 0.0238(5) Uani 1 1 d . . . . .
N2 N 0.9615(5) 0.6081(3) 0.8137(3) 0.0265(6) Uani 1 1 d . . . . .
N4 N 0.7676(4) 0.1864(3) 0.9508(2) 0.0245(5) Uani 1 1 d . . . . .
O1 O 0.6086(4) -0.2076(3) 0.8190(2) 0.0361(6) Uani 1 1 d . . . . .
O2 O 0.7424(6) 0.0253(4) 0.5759(2) 0.0511(10) Uani 1 1 d . . . . .
O3 O 1.1489(5) -0.0158(4) 0.8447(2) 0.0447(7) Uani 1 1 d . . . . .
Re1 Re 0.75779(4) 0.12071(2) 0.79232(3) 0.02274(3) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.144(4) . ?
C1 Re1 1.941(4) . ?
C2 O2 1.149(5) . ?
C2 Re1 1.913(4) . ?
C3 O3 1.081(5) . ?
C3 Re1 1.994(4) . ?
N3 N2 1.316(5) . ?
N3 C5 1.360(4) . ?
N3 C17 1.465(5) . ?
C5 C4 1.395(5) . ?
C5 C6 1.447(5) . ?
C6 N4 1.358(4) . ?
C6 C7 1.399(5) . ?
C7 C8 1.393(6) . ?
C7 H7 0.95 . ?
C8 C9 1.372(6) . ?
C8 H8 0.95 . ?
C9 C10 1.383(6) . ?
C9 H9 0.95 . ?
C10 N4 1.344(5) . ?
C10 H10 0.95 . ?
C11 C12 1.378(5) . ?
C11 C16 1.393(5) . ?
C11 N1 1.431(4) . ?
C12 C13 1.390(6) . ?
C12 H12 0.95 . ?
C13 C14 1.381(7) . ?
C13 H13 0.95 . ?
C14 C15 1.386(7) . ?
C14 H14 0.95 . ?
C15 C16 1.394(6) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
Cl1 Re1 2.4811(12) . ?
C4 N1 1.364(4) . ?
C4 Re1 2.160(3) . ?
N1 N2 1.346(4) . ?
N4 Re1 2.234(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 177.3(3) . . ?
O2 C2 Re1 175.4(3) . . ?
O3 C3 Re1 174.2(4) . . ?
N2 N3 C5 111.9(3) . . ?
N2 N3 C17 117.9(3) . . ?
C5 N3 C17 130.2(3) . . ?
N3 C5 C4 107.6(3) . . ?
N3 C5 C6 131.2(3) . . ?
C4 C5 C6 121.1(3) . . ?
N4 C6 C7 122.0(3) . . ?
N4 C6 C5 111.3(3) . . ?
C7 C6 C5 126.7(3) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N4 C10 C9 123.3(4) . . ?
N4 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C12 C11 C16 121.8(3) . . ?
C12 C11 N1 119.3(3) . . ?
C16 C11 N1 118.9(3) . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 118.6(4) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C4 C5 102.2(3) . . ?
N1 C4 Re1 143.4(3) . . ?
C5 C4 Re1 114.4(2) . . ?
N2 N1 C4 114.3(3) . . ?
N2 N1 C11 117.5(3) . . ?
C4 N1 C11 128.1(3) . . ?
N3 N2 N1 103.9(3) . . ?
C10 N4 C6 117.8(3) . . ?
C10 N4 Re1 123.5(3) . . ?
C6 N4 Re1 118.6(2) . . ?
C2 Re1 C1 87.85(16) . . ?
C2 Re1 C3 88.38(16) . . ?
C1 Re1 C3 91.04(15) . . ?
C2 Re1 C4 104.78(15) . . ?
C1 Re1 C4 167.30(15) . . ?
C3 Re1 C4 90.61(14) . . ?
C2 Re1 N4 179.11(13) . . ?
C1 Re1 N4 92.80(13) . . ?
C3 Re1 N4 92.22(13) . . ?
C4 Re1 N4 74.56(12) . . ?
C2 Re1 Cl1 91.84(13) . . ?
C1 Re1 Cl1 94.16(12) . . ?
C3 Re1 Cl1 174.80(10) . . ?
C4 Re1 Cl1 84.31(10) . . ?
N4 Re1 Cl1 87.49(9) . . ?

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

data_Re-T-Tol
_database_code_depnum_ccdc_archive 'CCDC 2327669'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-05-13 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         'C18 H14 Cl N4 O3 Re'
_chemical_formula_sum            'C18 H14 Cl N4 O3 Re'
_chemical_formula_weight         555.99

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                   13.0933(5)
_cell_length_b                   8.7846(4)
_cell_length_c                   15.9309(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.1447(17)
_cell_angle_gamma                90
_cell_volume                     1831.08(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9749
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.27

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.809
_shelx_estimated_absorpt_T_min   0.409
_shelx_estimated_absorpt_T_max   0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6251
_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            57189
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.096
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4531
_reflns_number_gt                4131
_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)+(0.0103P)²+2.0352P] 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         4531
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0145
_refine_ls_wR_factor_ref         0.0319
_refine_ls_wR_factor_gt          0.0311
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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 0.69318(2) 0.37628(2) 0.39042(2) 0.01839(3) Uani 1 1 d . . . . .
Cl1 Cl 0.84529(4) 0.20239(6) 0.37668(3) 0.02717(11) Uani 1 1 d . . . . .
O1 O 0.51717(14) 0.5970(2) 0.41715(12) 0.0387(4) Uani 1 1 d . . . . .
O2 O 0.60476(14) 0.3238(2) 0.21211(11) 0.0432(5) Uani 1 1 d . . . . .
O3 O 0.56725(15) 0.1013(2) 0.45175(16) 0.0550(6) Uani 1 1 d . . . . .
N1 N 0.81777(13) 0.65617(19) 0.30183(11) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.88700(13) 0.7625(2) 0.32445(11) 0.0240(4) Uani 1 1 d . . . . .
N3 N 0.90791(13) 0.7320(2) 0.40459(11) 0.0209(3) Uani 1 1 d . . . . .
N4 N 0.77373(13) 0.4305(2) 0.51287(10) 0.0202(3) Uani 1 1 d . . . . .
C1 C 0.58351(16) 0.5126(3) 0.40743(13) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.63829(16) 0.3417(3) 0.27924(14) 0.0263(4) Uani 1 1 d . . . . .
C3 C 0.61400(17) 0.2034(3) 0.43028(15) 0.0302(5) Uani 1 1 d . . . . .
C4 C 0.79310(14) 0.5582(2) 0.36421(12) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.97975(18) 0.8319(3) 0.45013(15) 0.0299(5) Uani 1 1 d . . . . .
H5A H 0.991692 0.923162 0.416508 0.045 Uiso 1 1 calc R U . . .
H5B H 1.044538 0.778141 0.460708 0.045 Uiso 1 1 calc R U . . .
H5C H 0.951241 0.861475 0.503753 0.045 Uiso 1 1 calc R U . . .
C6 C 0.85447(14) 0.6094(2) 0.43140(12) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.84965(15) 0.5374(2) 0.51314(12) 0.0202(4) Uani 1 1 d . . . . .
C8 C 0.91164(16) 0.5661(3) 0.58425(13) 0.0248(4) Uani 1 1 d . . . . .
H8 H 0.964796 0.639526 0.582892 0.030 Uiso 1 1 calc R U . . .
C9 C 0.89425(18) 0.4852(3) 0.65713(13) 0.0292(5) Uani 1 1 d . . . . .
H9 H 0.935814 0.502418 0.706375 0.035 Uiso 1 1 calc R U . . .
C10 C 0.81655(19) 0.3803(3) 0.65766(13) 0.0302(5) Uani 1 1 d . . . . .
H10 H 0.803458 0.324923 0.707353 0.036 Uiso 1 1 calc R U . . .
C11 C 0.75748(17) 0.3559(3) 0.58492(13) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.703450 0.283847 0.585953 0.031 Uiso 1 1 calc R U . . .
C12 C 0.77303(15) 0.6621(2) 0.21760(12) 0.0217(4) Uani 1 1 d . . . . .
C13 C 0.69654(16) 0.7684(3) 0.19966(14) 0.0257(4) Uani 1 1 d . . . . .
C14 C 0.65566(18) 0.7681(3) 0.11707(15) 0.0321(5) Uani 1 1 d . . . . .
H14 H 0.604060 0.839753 0.101436 0.039 Uiso 1 1 calc R U . . .
C15 C 0.68861(19) 0.6659(3) 0.05774(15) 0.0338(5) Uani 1 1 d . . . . .
H15 H 0.659165 0.668274 0.002343 0.041 Uiso 1 1 calc R U . . .
C16 C 0.76387(19) 0.5605(3) 0.07815(14) 0.0317(5) Uani 1 1 d . . . . .
H16 H 0.785708 0.489992 0.037307 0.038 Uiso 1 1 calc R U . . .
C17 C 0.80735(17) 0.5588(3) 0.15938(14) 0.0271(4) Uani 1 1 d . . . . .
H17 H 0.859653 0.487906 0.174528 0.033 Uiso 1 1 calc R U . . .
C18 C 0.65830(19) 0.8746(3) 0.26496(17) 0.0371(5) Uani 1 1 d . . . . .
H18A H 0.624223 0.816066 0.308161 0.056 Uiso 1 1 calc R U . . .
H18B H 0.609662 0.946557 0.238644 0.056 Uiso 1 1 calc R U . . .
H18C H 0.715981 0.930831 0.290812 0.056 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 C1 1.897(2) . ?
Re1 C2 1.911(2) . ?
Re1 C3 1.958(2) . ?
Re1 C4 2.117(2) . ?
Re1 N4 2.2341(17) . ?
Re1 Cl1 2.5260(5) . ?
O1 C1 1.156(3) . ?
O2 C2 1.151(3) . ?
O3 C3 1.145(3) . ?
N1 N2 1.342(2) . ?
N1 C4 1.363(3) . ?
N1 C12 1.445(3) . ?
N2 N3 1.323(2) . ?
N3 C6 1.361(3) . ?
N3 C5 1.459(3) . ?
N4 C11 1.345(3) . ?
N4 C7 1.367(3) . ?
C4 C6 1.389(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.451(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.385(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.402(3) . ?
C13 C18 1.498(3) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 C2 88.42(9) . . ?
C1 Re1 C3 91.76(9) . . ?
C2 Re1 C3 89.54(10) . . ?
C1 Re1 C4 91.62(8) . . ?
C2 Re1 C4 98.69(8) . . ?
C3 Re1 C4 171.19(8) . . ?
C1 Re1 N4 94.35(8) . . ?
C2 Re1 N4 172.88(8) . . ?
C3 Re1 N4 96.92(8) . . ?
C4 Re1 N4 74.71(7) . . ?
C1 Re1 Cl1 176.06(6) . . ?
C2 Re1 Cl1 95.39(7) . . ?
C3 Re1 Cl1 89.29(7) . . ?
C4 Re1 Cl1 86.81(5) . . ?
N4 Re1 Cl1 81.75(4) . . ?
N2 N1 C4 114.85(16) . . ?
N2 N1 C12 118.08(16) . . ?
C4 N1 C12 126.96(17) . . ?
N3 N2 N1 103.38(16) . . ?
N2 N3 C6 111.88(16) . . ?
N2 N3 C5 117.64(17) . . ?
C6 N3 C5 130.46(18) . . ?
C11 N4 C7 118.03(18) . . ?
C11 N4 Re1 123.82(14) . . ?
C7 N4 Re1 117.94(13) . . ?
O1 C1 Re1 179.2(2) . . ?
O2 C2 Re1 178.7(2) . . ?
O3 C3 Re1 178.5(2) . . ?
N1 C4 C6 102.19(17) . . ?
N1 C4 Re1 141.80(14) . . ?
C6 C4 Re1 115.89(14) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C4 107.69(17) . . ?
N3 C6 C7 131.79(18) . . ?
C4 C6 C7 120.45(18) . . ?
N4 C7 C8 121.92(19) . . ?
N4 C7 C6 110.65(17) . . ?
C8 C7 C6 127.42(19) . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N4 C11 C10 122.5(2) . . ?
N4 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C17 C12 C13 123.5(2) . . ?
C17 C12 N1 117.90(19) . . ?
C13 C12 N1 118.62(19) . . ?
C12 C13 C14 116.0(2) . . ?
C12 C13 C18 122.2(2) . . ?
C14 C13 C18 121.8(2) . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 118.9(2) . . ?
C12 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
C4 N1 N2 N3 0.0(2) . . . . ?
C12 N1 N2 N3 176.32(17) . . . . ?
N1 N2 N3 C6 0.6(2) . . . . ?
N1 N2 N3 C5 -178.00(18) . . . . ?
N2 N1 C4 C6 -0.7(2) . . . . ?
C12 N1 C4 C6 -176.56(19) . . . . ?
N2 N1 C4 Re1 174.86(17) . . . . ?
C12 N1 C4 Re1 -1.0(4) . . . . ?
N2 N3 C6 C4 -1.1(2) . . . . ?
C5 N3 C6 C4 177.3(2) . . . . ?
N2 N3 C6 C7 -177.8(2) . . . . ?
C5 N3 C6 C7 0.6(4) . . . . ?
N1 C4 C6 N3 1.0(2) . . . . ?
Re1 C4 C6 N3 -175.93(13) . . . . ?
N1 C4 C6 C7 178.19(18) . . . . ?
Re1 C4 C6 C7 1.3(2) . . . . ?
C11 N4 C7 C8 2.3(3) . . . . ?
Re1 N4 C7 C8 -172.59(15) . . . . ?
C11 N4 C7 C6 -178.26(18) . . . . ?
Re1 N4 C7 C6 6.8(2) . . . . ?
N3 C6 C7 N4 171.1(2) . . . . ?
C4 C6 C7 N4 -5.4(3) . . . . ?
N3 C6 C7 C8 -9.6(4) . . . . ?
C4 C6 C7 C8 174.0(2) . . . . ?
N4 C7 C8 C9 -1.1(3) . . . . ?
C6 C7 C8 C9 179.6(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C7 N4 C11 C10 -2.1(3) . . . . ?
Re1 N4 C11 C10 172.52(16) . . . . ?
C9 C10 C11 N4 0.6(3) . . . . ?
N2 N1 C12 C17 103.6(2) . . . . ?
C4 N1 C12 C17 -80.6(3) . . . . ?
N2 N1 C12 C13 -77.8(2) . . . . ?
C4 N1 C12 C13 98.0(2) . . . . ?
C17 C12 C13 C14 -1.1(3) . . . . ?
N1 C12 C13 C14 -179.61(18) . . . . ?
C17 C12 C13 C18 177.6(2) . . . . ?
N1 C12 C13 C18 -0.9(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C18 C13 C14 C15 -177.6(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C13 C12 C17 C16 0.3(3) . . . . ?
N1 C12 C17 C16 178.77(19) . . . . ?
C15 C16 C17 C12 0.6(3) . . . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_Re-Phe
_database_code_depnum_ccdc_archive 'CCDC 2327670'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;


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

_chemical_formula_moiety         'C16 H10 Cl N4 O3 Re'
_chemical_formula_sum            'C16 H10 Cl N4 O3 Re'
_chemical_formula_weight         527.94

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_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                   13.1442(10)
_cell_length_b                   6.8213(5)
_cell_length_c                   36.375(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3261.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      32.71

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

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.15
_exptl_crystal_F_000             2000

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

_exptl_absorpt_coefficient_mu    7.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.5470
_exptl_absorpt_correction_T_max  0.7467

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

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_number            115433
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         3.1
_diffrn_reflns_theta_max         33.795
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             6553
_reflns_number_gt                5346
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²+4.2422P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6553
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0435
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.32232(17) 0.4419(3) 0.41729(7) 0.0277(4) Uani 1 1 d . . . . .
C2 C 0.38562(16) 0.3325(3) 0.34891(6) 0.0253(4) Uani 1 1 d . . . . .
C3 C 0.38703(17) 0.7145(3) 0.36813(7) 0.0292(5) Uani 1 1 d . . . . .
C4 C 0.75150(15) 0.6263(3) 0.36872(6) 0.0211(4) Uani 1 1 d . . . . .
H4 H 0.815443 0.671559 0.377438 0.025 Uiso 1 1 calc R U . . .
C5 C 0.66180(15) 0.6131(3) 0.38785(6) 0.0208(3) Uani 1 1 d . . . . .
C6 C 0.63073(16) 0.6670(3) 0.42500(6) 0.0221(4) Uani 1 1 d . . . . .
C7 C 0.69641(18) 0.7461(3) 0.45080(6) 0.0279(4) Uani 1 1 d . . . . .
H7 H 0.766427 0.76438 0.445301 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6575(2) 0.7978(4) 0.48481(7) 0.0347(5) Uani 1 1 d . . . . .
H8 H 0.700692 0.851556 0.503156 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5552(2) 0.7705(4) 0.49182(7) 0.0344(5) Uani 1 1 d . . . . .
H9 H 0.527039 0.806015 0.514934 0.041 Uiso 1 1 calc R U . . .
C10 C 0.49455(19) 0.6906(4) 0.46469(7) 0.0309(5) Uani 1 1 d . . . . .
H10 H 0.424189 0.672829 0.469652 0.037 Uiso 1 1 calc R U . . .
C11 C 0.79558(15) 0.5456(3) 0.30372(6) 0.0204(4) Uani 1 1 d . . . . .
C12 C 0.75849(17) 0.5801(3) 0.26884(6) 0.0258(4) Uani 1 1 d . . . . .
H12 H 0.688856 0.611801 0.265134 0.031 Uiso 1 1 calc R U . . .
C13 C 0.82506(19) 0.5677(4) 0.23918(7) 0.0316(5) Uani 1 1 d . . . . .
H13 H 0.800986 0.591195 0.214955 0.038 Uiso 1 1 calc R U . . .
C14 C 0.92657(19) 0.5210(4) 0.24495(7) 0.0343(5) Uani 1 1 d . . . . .
H14 H 0.971539 0.510706 0.224599 0.041 Uiso 1 1 calc R U . . .
C15 C 0.96269(17) 0.4893(4) 0.28024(7) 0.0330(5) Uani 1 1 d . . . . .
H15 H 1.032537 0.459657 0.283994 0.04 Uiso 1 1 calc R U . . .
C16 C 0.89716(16) 0.5007(3) 0.31019(6) 0.0259(4) Uani 1 1 d . . . . .
H16 H 0.921224 0.478314 0.33446 0.031 Uiso 1 1 calc R U . . .
N1 N 0.59067(13) 0.5375(2) 0.36478(5) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.63007(12) 0.5047(2) 0.33189(5) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.72850(12) 0.5605(2) 0.33474(5) 0.0194(3) Uani 1 1 d . . . . .
N4 N 0.53030(14) 0.6369(3) 0.43169(5) 0.0235(3) Uani 1 1 d . . . . .
O1 O 0.25140(14) 0.4196(3) 0.43538(5) 0.0404(4) Uani 1 1 d . . . . .
O2 O 0.35365(14) 0.2462(3) 0.32454(5) 0.0368(4) Uani 1 1 d . . . . .
O3 O 0.35407(15) 0.8533(3) 0.35492(6) 0.0466(5) Uani 1 1 d . . . . .
Cl1 Cl 0.52776(4) 0.18528(8) 0.41490(2) 0.02711(10) Uani 1 1 d . . . . .
Re1 Re 0.44327(2) 0.48177(2) 0.38878(2) 0.02093(2) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.151(3) . ?
C1 Re1 1.918(2) . ?
C2 O2 1.144(3) . ?
C2 Re1 1.927(2) . ?
C3 O3 1.147(3) . ?
C3 Re1 1.906(2) . ?
C4 N3 1.349(3) . ?
C4 C5 1.372(3) . ?
C4 H4 0.95 . ?
C5 N1 1.358(3) . ?
C5 C6 1.459(3) . ?
C6 N4 1.358(3) . ?
C6 C7 1.384(3) . ?
C7 C8 1.385(3) . ?
C7 H7 0.95 . ?
C8 C9 1.381(4) . ?
C8 H8 0.95 . ?
C9 C10 1.381(4) . ?
C9 H9 0.95 . ?
C10 N4 1.340(3) . ?
C10 H10 0.95 . ?
C11 C12 1.380(3) . ?
C11 C16 1.390(3) . ?
C11 N3 1.436(2) . ?
C12 C13 1.392(3) . ?
C12 H12 0.95 . ?
C13 C14 1.388(4) . ?
C13 H13 0.95 . ?
C14 C15 1.385(4) . ?
C14 H14 0.95 . ?
C15 C16 1.391(3) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
N1 N2 1.323(2) . ?
N1 Re1 2.1589(17) . ?
N2 N3 1.353(2) . ?
N4 Re1 2.2055(19) . ?
Cl1 Re1 2.4953(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 177.8(2) . . ?
O2 C2 Re1 177.9(2) . . ?
O3 C3 Re1 178.4(2) . . ?
N3 C4 C5 104.50(17) . . ?
N3 C4 H4 127.8 . . ?
C5 C4 H4 127.8 . . ?
N1 C5 C4 107.63(18) . . ?
N1 C5 C6 118.39(18) . . ?
C4 C5 C6 133.94(19) . . ?
N4 C6 C7 122.9(2) . . ?
N4 C6 C5 113.57(18) . . ?
C7 C6 C5 123.47(19) . . ?
C6 C7 C8 118.3(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N4 C10 C9 123.1(2) . . ?
N4 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 C16 122.2(2) . . ?
C12 C11 N3 119.58(18) . . ?
C16 C11 N3 118.20(19) . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 118.3(2) . . ?
C11 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N2 N1 C5 110.72(16) . . ?
N2 N1 Re1 133.42(13) . . ?
C5 N1 Re1 115.77(13) . . ?
N1 N2 N3 104.93(16) . . ?
C4 N3 N2 112.21(16) . . ?
C4 N3 C11 127.29(17) . . ?
N2 N3 C11 120.50(17) . . ?
C10 N4 C6 117.4(2) . . ?
C10 N4 Re1 125.67(16) . . ?
C6 N4 Re1 116.75(14) . . ?
C3 Re1 C1 90.56(10) . . ?
C3 Re1 C2 89.48(10) . . ?
C1 Re1 C2 90.34(10) . . ?
C3 Re1 N1 92.40(8) . . ?
C1 Re1 N1 171.03(9) . . ?
C2 Re1 N1 98.14(8) . . ?
C3 Re1 N4 94.61(9) . . ?
C1 Re1 N4 96.63(8) . . ?
C2 Re1 N4 171.87(8) . . ?
N1 Re1 N4 74.70(7) . . ?
C3 Re1 Cl1 176.40(7) . . ?
C1 Re1 Cl1 92.75(7) . . ?
C2 Re1 Cl1 91.91(7) . . ?
N1 Re1 Cl1 84.11(5) . . ?
N4 Re1 Cl1 83.60(5) . . ?

####################################################################### 
# 
# 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_Re-Tol
_database_code_depnum_ccdc_archive 'CCDC 2327671'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;


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

_chemical_formula_moiety         'C17 H12 Cl N4 O3 Re'
_chemical_formula_sum            'C17 H12 Cl N4 O3 Re'
_chemical_formula_weight         541.97

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1110(11)
_cell_length_b                   10.9130(8)
_cell_length_c                   9.7176(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.738(3)
_cell_angle_gamma                90
_cell_volume                     1788.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      31.19

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

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_F_000             1032

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

_exptl_absorpt_coefficient_mu    6.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.5673
_exptl_absorpt_correction_T_max  0.7462

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

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_number            71992
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         31.647
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             5983
_reflns_number_gt                4828
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+0.4953P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5983
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.126

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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'

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 0.89724(18) 1.1011(3) 1.0475(3) 0.0311(6) Uani 1 1 d . . . . .
C2 C 0.80001(18) 1.2145(3) 0.8434(3) 0.0331(7) Uani 1 1 d . . . . .
C3 C 0.91448(19) 1.0716(3) 0.7722(3) 0.0305(6) Uani 1 1 d . . . . .
C4 C 0.69946(17) 0.7980(3) 0.5954(3) 0.0301(6) Uani 1 1 d . . . . .
H4 H 0.685517 0.716708 0.566214 0.036 Uiso 1 1 calc R U . . .
C5 C 0.75579(16) 0.8341(3) 0.7052(3) 0.0253(6) Uani 1 1 d . . . . .
C6 C 0.81145(16) 0.7721(3) 0.8135(3) 0.0245(5) Uani 1 1 d . . . . .
C7 C 0.82119(17) 0.6460(3) 0.8205(3) 0.0281(6) Uani 1 1 d . . . . .
H7 H 0.791106 0.594327 0.752612 0.034 Uiso 1 1 calc R U . . .
C8 C 0.87528(18) 0.5967(3) 0.9276(3) 0.0314(6) Uani 1 1 d . . . . .
H8 H 0.883024 0.510523 0.934317 0.038 Uiso 1 1 calc R U . . .
C9 C 0.91824(17) 0.6743(3) 1.0253(3) 0.0303(6) Uani 1 1 d . . . . .
H9 H 0.955565 0.642409 1.10024 0.036 Uiso 1 1 calc R U . . .
C10 C 0.90562(17) 0.7989(3) 1.0114(3) 0.0284(6) Uani 1 1 d . . . . .
H10 H 0.935446 0.851743 1.078177 0.034 Uiso 1 1 calc R U . . .
C11 C 0.60608(18) 0.9240(3) 0.4192(3) 0.0302(6) Uani 1 1 d . . . . .
C12 C 0.62256(19) 1.0034(3) 0.3149(3) 0.0367(7) Uani 1 1 d . . . . .
H12 H 0.673739 1.038651 0.320013 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5630(2) 1.0296(3) 0.2042(4) 0.0440(9) Uani 1 1 d . . . . .
H13 H 0.572952 1.082572 0.131547 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4887(2) 0.9781(4) 0.1997(4) 0.0438(9) Uani 1 1 d . . . . .
H14 H 0.44754 0.997748 0.124381 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4731(2) 0.8991(3) 0.3018(4) 0.0414(8) Uani 1 1 d . . . . .
H15 H 0.421814 0.864073 0.295021 0.05 Uiso 1 1 calc R U . . .
C16 C 0.53237(18) 0.8692(3) 0.4167(3) 0.0335(7) Uani 1 1 d . . . . .
C17 C 0.5141(2) 0.7878(3) 0.5283(4) 0.0451(8) Uani 1 1 d . . . . .
H17A H 0.537348 0.706794 0.518665 0.068 Uiso 1 1 calc R U . . .
H17B H 0.456487 0.779917 0.520754 0.068 Uiso 1 1 calc R U . . .
H17C H 0.536358 0.822523 0.619498 0.068 Uiso 1 1 calc R U . . .
Cl1 Cl 0.71690(4) 1.00763(8) 1.00056(8) 0.03363(16) Uani 1 1 d . . . . .
N1 N 0.75477(14) 0.9594(2) 0.7081(2) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.70177(14) 1.0038(2) 0.6068(2) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.66808(14) 0.9035(2) 0.5378(2) 0.0285(5) Uani 1 1 d . . . . .
N4 N 0.85285(13) 0.8498(2) 0.9072(2) 0.0225(4) Uani 1 1 d . . . . .
O1 O 0.93684(14) 1.1311(2) 1.1494(2) 0.0478(6) Uani 1 1 d . . . . .
O2 O 0.78438(16) 1.3158(2) 0.8237(3) 0.0549(7) Uani 1 1 d . . . . .
O3 O 0.96159(14) 1.0886(2) 0.7088(3) 0.0426(6) Uani 1 1 d . . . . .
Re1 Re 0.83044(2) 1.04705(2) 0.87940(2) 0.02380(4) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.149(4) . ?
C1 Re1 1.921(3) . ?
C2 O2 1.146(4) . ?
C2 Re1 1.916(3) . ?
C3 O3 1.110(4) . ?
C3 Re1 1.932(3) . ?
C4 N3 1.351(4) . ?
C4 C5 1.369(4) . ?
C4 H4 0.95 . ?
C5 N1 1.367(3) . ?
C5 C6 1.461(4) . ?
C6 N4 1.354(3) . ?
C6 C7 1.387(4) . ?
C7 C8 1.380(4) . ?
C7 H7 0.95 . ?
C8 C9 1.387(4) . ?
C8 H8 0.95 . ?
C9 C10 1.379(4) . ?
C9 H9 0.95 . ?
C10 N4 1.356(3) . ?
C10 H10 0.95 . ?
C11 C16 1.393(4) . ?
C11 C12 1.398(5) . ?
C11 N3 1.446(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.95 . ?
C13 C14 1.384(5) . ?
C13 H13 0.95 . ?
C14 C15 1.373(5) . ?
C14 H14 0.95 . ?
C15 C16 1.414(4) . ?
C15 H15 0.95 . ?
C16 C17 1.475(5) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
Cl1 Re1 2.4738(8) . ?
N1 N2 1.313(3) . ?
N1 Re1 2.152(2) . ?
N2 N3 1.360(3) . ?
N4 Re1 2.195(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 178.5(3) . . ?
O2 C2 Re1 177.7(3) . . ?
O3 C3 Re1 177.9(3) . . ?
N3 C4 C5 104.8(3) . . ?
N3 C4 H4 127.6 . . ?
C5 C4 H4 127.6 . . ?
N1 C5 C4 107.1(2) . . ?
N1 C5 C6 117.2(2) . . ?
C4 C5 C6 135.6(3) . . ?
N4 C6 C7 123.0(3) . . ?
N4 C6 C5 113.4(3) . . ?
C7 C6 C5 123.6(3) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N4 C10 C9 123.4(3) . . ?
N4 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C16 C11 C12 123.1(3) . . ?
C16 C11 N3 119.2(3) . . ?
C12 C11 N3 117.6(3) . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 116.1(3) . . ?
C11 C16 C17 123.4(3) . . ?
C15 C16 C17 120.5(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 N1 C5 111.3(2) . . ?
N2 N1 Re1 131.67(19) . . ?
C5 N1 Re1 116.88(18) . . ?
N1 N2 N3 104.7(2) . . ?
C4 N3 N2 112.1(2) . . ?
C4 N3 C11 130.5(3) . . ?
N2 N3 C11 117.4(2) . . ?
C6 N4 C10 116.9(2) . . ?
C6 N4 Re1 118.09(18) . . ?
C10 N4 Re1 125.05(19) . . ?
C2 Re1 C1 88.08(13) . . ?
C2 Re1 C3 88.47(13) . . ?
C1 Re1 C3 91.46(13) . . ?
C2 Re1 N1 99.97(11) . . ?
C1 Re1 N1 170.94(11) . . ?
C3 Re1 N1 92.87(11) . . ?
C2 Re1 N4 173.79(11) . . ?
C1 Re1 N4 97.47(11) . . ?
C3 Re1 N4 94.13(10) . . ?
N1 Re1 N4 74.29(8) . . ?
C2 Re1 Cl1 92.39(10) . . ?
C1 Re1 Cl1 92.92(9) . . ?
C3 Re1 Cl1 175.55(9) . . ?
N1 Re1 Cl1 82.68(7) . . ?
N4 Re1 Cl1 84.59(6) . . ?

