# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2091662'
loop_
_audit_author_name
_audit_author_address
'Leigh Hunter'
;University of KwaZulu Natal
South Africa
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2025-09-12 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         'C26 H36 Cl2 N8 O12 Re2 S0'
_chemical_formula_sum            'C26 H36 Cl2 N8 O12 Re2 S0'
_chemical_formula_weight         1095.93

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'
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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 '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                   10.6588(7)
_cell_length_b                   12.0358(7)
_cell_length_c                   15.5323(9)
_cell_angle_alpha                79.510(2)
_cell_angle_beta                 84.809(3)
_cell_angle_gamma                66.686(3)
_cell_volume                     1798.94(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      26.73

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    6.940
_shelx_estimated_absorpt_T_min   0.269
_shelx_estimated_absorpt_T_max   0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31440
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         26.773
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             7497
_reflns_number_gt                6878
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0232P)²+2.1348P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7497
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0471
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.83679(2) 0.86706(2) 0.95881(2) 0.01223(4) Uani 1 1 d . . . . .
Re2 Re -0.30976(2) 0.66773(2) 0.48092(2) 0.01020(4) Uani 1 1 d . . . . .
Cl2 Cl 1.07565(7) 0.84833(6) 0.92675(5) 0.01626(15) Uani 1 1 d . . . . .
Cl1 Cl -0.11469(7) 0.65418(6) 0.37596(5) 0.01416(14) Uani 1 1 d . . . . .
O12 O 0.7033(2) 1.1351(2) 0.87274(17) 0.0278(6) Uani 1 1 d . . . . .
O14 O -0.2989(2) 0.84057(17) 0.49177(13) 0.0121(4) Uani 1 1 d . . . . .
O1 O 0.5578(3) 0.8567(2) 1.01126(19) 0.0329(6) Uani 1 1 d . . . . .
O2 O 0.8222(2) 0.8144(2) 0.77548(15) 0.0214(5) Uani 1 1 d . . . . .
N5 N -0.1466(3) 0.6136(2) 0.57726(19) 0.0124(5) Uani 1 1 d . . . . .
N10 N 0.0728(3) 0.6079(2) 0.67747(18) 0.0150(5) Uani 1 1 d . . . . .
O5 O -0.0634(2) 1.02619(18) 0.60025(14) 0.0174(5) Uani 1 1 d . . . . .
O6 O -0.5288(2) 0.7736(2) 0.34043(16) 0.0244(5) Uani 1 1 d . . . . .
O7 O -0.3052(2) 0.41349(19) 0.47473(16) 0.0228(5) Uani 1 1 d . . . . .
O8 O -0.5359(2) 0.6908(2) 0.62088(16) 0.0225(5) Uani 1 1 d . . . . .
O9 O 1.2397(2) 0.48115(19) 1.25697(14) 0.0180(5) Uani 1 1 d . . . . .
C28 C 0.4270(4) 0.4594(4) 0.7858(3) 0.0358(9) Uani 1 1 d . . . . .
H28A H 0.469329 0.489487 0.732208 0.043 Uiso 1 1 calc R U . . .
H28B H 0.435681 0.375071 0.783255 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7524(3) 1.0338(3) 0.9058(2) 0.0169(6) Uani 1 1 d . . . . .
N2 N 1.1332(2) 0.6887(2) 1.24550(16) 0.0134(5) Uani 1 1 d . . . . .
N3 N 1.0937(3) 0.5822(2) 1.14539(16) 0.0137(5) Uani 1 1 d . . . . .
C22 C 0.5262(3) 0.8229(3) 0.7825(2) 0.0246(7) Uani 1 1 d . . . . .
H22A H 0.581823 0.743488 0.763012 0.030 Uiso 1 1 calc R U . . .
H22B H 0.572154 0.832452 0.831595 0.030 Uiso 1 1 calc R U . . .
C1 C 0.6623(3) 0.8623(3) 0.9921(2) 0.0200(7) Uani 1 1 d . . . . .
C2 C 0.8264(3) 0.8300(3) 0.8462(2) 0.0152(6) Uani 1 1 d . . . . .
C3 C -0.1132(3) 0.7175(2) 0.58142(19) 0.0111(6) Uani 1 1 d . . . . .
C4 C -0.2003(3) 0.8291(3) 0.53741(19) 0.0117(6) Uani 1 1 d . . . . .
N7 N -0.1814(2) 0.9338(2) 0.54537(17) 0.0127(5) Uani 1 1 d . . . . .
C6 C -0.2780(3) 1.0516(3) 0.5013(2) 0.0178(6) Uani 1 1 d . . . . .
H6A H -0.273084 1.051325 0.438025 0.027 Uiso 1 1 calc R U . . .
H6B H -0.254406 1.118164 0.513200 0.027 Uiso 1 1 calc R U . . .
H6C H -0.370905 1.063955 0.523262 0.027 Uiso 1 1 calc R U . . .
C7 C -0.0774(3) 0.9319(3) 0.59300(19) 0.0127(6) Uani 1 1 d . . . . .
N8 N 0.0118(2) 0.8171(2) 0.63199(16) 0.0125(5) Uani 1 1 d . . . . .
C9 C -0.0090(3) 0.7118(3) 0.63046(19) 0.0118(6) Uani 1 1 d . . . . .
C10 C 0.1228(3) 0.8121(3) 0.6836(2) 0.0176(6) Uani 1 1 d . . . . .
H10A H 0.102771 0.792785 0.746022 0.026 Uiso 1 1 calc R U . . .
H10B H 0.131205 0.891737 0.671827 0.026 Uiso 1 1 calc R U . . .
H10C H 0.208680 0.748616 0.667375 0.026 Uiso 1 1 calc R U . . .
C11 C -0.4465(3) 0.7333(3) 0.3931(2) 0.0162(6) Uani 1 1 d . . . . .
C12 C -0.3062(3) 0.5093(3) 0.4757(2) 0.0155(6) Uani 1 1 d . . . . .
C13 C -0.4504(3) 0.6826(3) 0.5681(2) 0.0149(6) Uani 1 1 d . . . . .
C14 C 1.2060(3) 0.6871(3) 1.3216(2) 0.0194(7) Uani 1 1 d . . . . .
H14A H 1.249391 0.746507 1.306918 0.029 Uiso 1 1 calc R U . . .
H14B H 1.276150 0.604900 1.338209 0.029 Uiso 1 1 calc R U . . .
H14C H 1.141231 0.708765 1.370708 0.029 Uiso 1 1 calc R U . . .
C15 C 1.0353(3) 0.7972(3) 1.2072(2) 0.0132(6) Uani 1 1 d . . . . .
C16 C 0.9714(3) 0.7969(3) 1.1338(2) 0.0141(6) Uani 1 1 d . . . . .
C17 C 1.0009(3) 0.6894(3) 1.1007(2) 0.0134(6) Uani 1 1 d . . . . .
C18 C 1.1600(3) 0.5781(3) 1.2182(2) 0.0136(6) Uani 1 1 d . . . . .
N11 N 1.0079(3) 0.8976(2) 1.24175(19) 0.0174(6) Uani 1 1 d . . . . .
C20 C 1.1216(3) 0.4647(3) 1.1158(2) 0.0191(7) Uani 1 1 d . . . . .
H20A H 1.220325 0.416810 1.115124 0.029 Uiso 1 1 calc R U . . .
H20B H 1.086531 0.480663 1.056682 0.029 Uiso 1 1 calc R U . . .
H20C H 1.076314 0.418613 1.155937 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3827(3) 0.8313(3) 0.8089(2) 0.0233(7) Uani 1 1 d . . . . .
H21A H 0.358893 0.775662 0.779945 0.028 Uiso 1 1 calc R U . . .
H21B H 0.375095 0.808503 0.873106 0.028 Uiso 1 1 calc R U . . .
O11 O 0.2928(2) 0.9575(2) 0.78106(17) 0.0269(5) Uani 1 1 d . . . . .
C23 C 0.3713(4) 1.0246(3) 0.7348(3) 0.0282(8) Uani 1 1 d . . . . .
H23A H 0.389345 1.073172 0.773574 0.034 Uiso 1 1 calc R U . . .
H23B H 0.321330 1.080963 0.683168 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5032(3) 0.9297(3) 0.7067(2) 0.0262(8) Uani 1 1 d . . . . .
H24A H 0.578633 0.959070 0.701207 0.031 Uiso 1 1 calc R U . . .
H24B H 0.493687 0.906443 0.650461 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4929(4) 0.4628(4) 0.8667(3) 0.0345(9) Uani 1 1 d . . . . .
H25A H 0.529371 0.528113 0.855928 0.041 Uiso 1 1 calc R U . . .
H25B H 0.568335 0.383167 0.885476 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3775(4) 0.4893(4) 0.9355(3) 0.0388(10) Uani 1 1 d . . . . .
H26A H 0.394657 0.417927 0.982682 0.047 Uiso 1 1 calc R U . . .
H26B H 0.368074 0.561433 0.961591 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2508(4) 0.5144(3) 0.8859(2) 0.0283(8) Uani 1 1 d . . . . .
H27A H 0.225070 0.442508 0.897489 0.034 Uiso 1 1 calc R U . . .
H27B H 0.173253 0.586083 0.903271 0.034 Uiso 1 1 calc R U . . .
O15 O 0.9466(2) 0.68540(18) 1.03224(14) 0.0139(4) Uani 1 1 d . . . . .
N9 N 0.8762(3) 0.9075(2) 1.08435(17) 0.0139(5) Uani 1 1 d . . . . .
O10 O 0.2868(2) 0.5388(2) 0.79479(16) 0.0304(6) Uani 1 1 d . . . . .
H71 H -0.074(4) 0.560(3) 0.561(2) 0.013(9) Uiso 1 1 d . . . . .
H70 H -0.171(4) 0.594(3) 0.623(3) 0.024(11) Uiso 1 1 d . . . . .
H72 H 0.912(4) 0.962(4) 1.067(3) 0.027(10) Uiso 1 1 d . . . . .
H73 H 0.802(4) 0.943(3) 1.120(3) 0.022(9) Uiso 1 1 d . . . . .
H83 H 1.041(4) 0.897(3) 1.290(3) 0.029(11) Uiso 1 1 d . . . . .
H82 H 0.945(4) 0.962(4) 1.219(3) 0.035(12) Uiso 1 1 d . . . . .
H81 H 0.129(4) 0.600(4) 0.709(3) 0.028(11) Uiso 1 1 d . . . . .
H80 H 0.068(4) 0.540(4) 0.671(3) 0.032(11) Uiso 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 C31 1.902(3) . ?
Re1 C2 1.904(3) . ?
Re1 C1 1.905(3) . ?
Re1 O15 2.181(2) . ?
Re1 N9 2.207(3) . ?
Re1 Cl2 2.4775(7) . ?
Re2 C13 1.903(3) . ?
Re2 C12 1.908(3) . ?
Re2 C11 1.915(3) . ?
Re2 O14 2.1660(19) . ?
Re2 N5 2.215(3) . ?
Re2 Cl1 2.4945(7) . ?
O12 C31 1.157(4) . ?
O14 C4 1.268(3) . ?
O1 C1 1.151(4) . ?
O2 C2 1.156(4) . ?
N5 C3 1.442(4) . ?
N5 H71 0.84(4) . ?
N5 H70 0.76(4) . ?
N10 C9 1.334(4) . ?
N10 H81 0.77(4) . ?
N10 H80 0.87(4) . ?
O5 C7 1.227(3) . ?
O6 C11 1.150(4) . ?
O7 C12 1.152(4) . ?
O8 C13 1.156(4) . ?
O9 C18 1.225(4) . ?
C28 O10 1.431(4) . ?
C28 C25 1.507(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N2 C15 1.378(4) . ?
N2 C18 1.384(4) . ?
N2 C14 1.465(4) . ?
N3 C18 1.370(4) . ?
N3 C17 1.383(4) . ?
N3 C20 1.476(3) . ?
C22 C21 1.515(5) . ?
C22 C24 1.533(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C3 C9 1.376(4) . ?
C3 C4 1.388(4) . ?
C4 N7 1.381(3) . ?
N7 C7 1.378(4) . ?
N7 C6 1.469(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N8 1.393(4) . ?
N8 C9 1.374(4) . ?
N8 C10 1.464(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N11 1.328(4) . ?
C15 C16 1.381(4) . ?
C16 C17 1.389(4) . ?
C16 N9 1.446(4) . ?
C17 O15 1.273(4) . ?
N11 H83 0.86(4) . ?
N11 H82 0.84(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O11 1.447(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
O11 C23 1.443(4) . ?
C23 C24 1.507(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.527(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.512(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O10 1.440(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N9 H72 0.87(4) . ?
N9 H73 0.93(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Re1 C2 85.34(13) . . ?
C31 Re1 C1 90.46(13) . . ?
C2 Re1 C1 91.21(13) . . ?
C31 Re1 O15 171.83(11) . . ?
C2 Re1 O15 101.84(10) . . ?
C1 Re1 O15 93.25(11) . . ?
C31 Re1 N9 95.43(11) . . ?
C2 Re1 N9 172.56(11) . . ?
C1 Re1 N9 96.18(12) . . ?
O15 Re1 N9 76.95(8) . . ?
C31 Re1 Cl2 96.43(9) . . ?
C2 Re1 Cl2 90.42(9) . . ?
C1 Re1 Cl2 173.03(10) . . ?
O15 Re1 Cl2 79.78(6) . . ?
N9 Re1 Cl2 82.14(7) . . ?
C13 Re2 C12 87.34(12) . . ?
C13 Re2 C11 89.00(13) . . ?
C12 Re2 C11 87.98(12) . . ?
C13 Re2 O14 94.03(10) . . ?
C12 Re2 O14 175.60(10) . . ?
C11 Re2 O14 96.23(10) . . ?
C13 Re2 N5 93.94(12) . . ?
C12 Re2 N5 98.87(11) . . ?
C11 Re2 N5 172.65(11) . . ?
O14 Re2 N5 76.87(8) . . ?
C13 Re2 Cl1 174.75(9) . . ?
C12 Re2 Cl1 96.05(9) . . ?
C11 Re2 Cl1 95.12(10) . . ?
O14 Re2 Cl1 82.30(5) . . ?
N5 Re2 Cl1 81.59(8) . . ?
C4 O14 Re2 113.61(17) . . ?
C3 N5 Re2 109.40(18) . . ?
C3 N5 H71 106(2) . . ?
Re2 N5 H71 111(2) . . ?
C3 N5 H70 107(3) . . ?
Re2 N5 H70 111(3) . . ?
H71 N5 H70 112(4) . . ?
C9 N10 H81 127(3) . . ?
C9 N10 H80 119(3) . . ?
H81 N10 H80 114(4) . . ?
O10 C28 C25 104.4(3) . . ?
O10 C28 H28A 110.9 . . ?
C25 C28 H28A 110.9 . . ?
O10 C28 H28B 110.9 . . ?
C25 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
O12 C31 Re1 178.7(3) . . ?
C15 N2 C18 122.2(3) . . ?
C15 N2 C14 119.7(2) . . ?
C18 N2 C14 117.9(2) . . ?
C18 N3 C17 123.3(2) . . ?
C18 N3 C20 117.3(2) . . ?
C17 N3 C20 119.3(2) . . ?
C21 C22 C24 103.4(3) . . ?
C21 C22 H22A 111.1 . . ?
C24 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
C24 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
O1 C1 Re1 178.2(3) . . ?
O2 C2 Re1 175.3(3) . . ?
C9 C3 C4 120.4(3) . . ?
C9 C3 N5 123.8(3) . . ?
C4 C3 N5 115.7(2) . . ?
O14 C4 N7 118.0(2) . . ?
O14 C4 C3 123.4(3) . . ?
N7 C4 C3 118.5(3) . . ?
C7 N7 C4 122.9(2) . . ?
C7 N7 C6 119.4(2) . . ?
C4 N7 C6 117.7(2) . . ?
N7 C6 H6A 109.5 . . ?
N7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O5 C7 N7 121.9(3) . . ?
O5 C7 N8 121.7(3) . . ?
N7 C7 N8 116.4(2) . . ?
C9 N8 C7 122.3(2) . . ?
C9 N8 C10 119.7(2) . . ?
C7 N8 C10 117.7(2) . . ?
N10 C9 N8 118.2(3) . . ?
N10 C9 C3 122.6(3) . . ?
N8 C9 C3 119.2(3) . . ?
N8 C10 H10A 109.5 . . ?
N8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 Re2 179.5(3) . . ?
O7 C12 Re2 178.3(3) . . ?
O8 C13 Re2 179.4(3) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N11 C15 N2 118.6(3) . . ?
N11 C15 C16 122.9(3) . . ?
N2 C15 C16 118.5(3) . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 N9 122.8(3) . . ?
C17 C16 N9 116.0(3) . . ?
O15 C17 N3 119.3(2) . . ?
O15 C17 C16 123.2(3) . . ?
N3 C17 C16 117.5(3) . . ?
O9 C18 N3 121.5(3) . . ?
O9 C18 N2 121.6(3) . . ?
N3 C18 N2 116.9(3) . . ?
C15 N11 H83 123(3) . . ?
C15 N11 H82 117(3) . . ?
H83 N11 H82 119(4) . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O11 C21 C22 106.3(3) . . ?
O11 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O11 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C23 O11 C21 109.6(2) . . ?
O11 C23 C24 106.0(3) . . ?
O11 C23 H23A 110.5 . . ?
C24 C23 H23A 110.5 . . ?
O11 C23 H23B 110.5 . . ?
C24 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C23 C24 C22 101.8(3) . . ?
C23 C24 H24A 111.4 . . ?
C22 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C22 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C28 C25 C26 104.3(3) . . ?
C28 C25 H25A 110.9 . . ?
C26 C25 H25A 110.9 . . ?
C28 C25 H25B 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 C25 104.7(3) . . ?
C27 C26 H26A 110.8 . . ?
C25 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.9 . . ?
O10 C27 C26 105.4(3) . . ?
O10 C27 H27A 110.7 . . ?
C26 C27 H27A 110.7 . . ?
O10 C27 H27B 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C17 O15 Re1 112.59(17) . . ?
C16 N9 Re1 109.26(18) . . ?
C16 N9 H72 112(3) . . ?
Re1 N9 H72 101(3) . . ?
C16 N9 H73 109(2) . . ?
Re1 N9 H73 118(2) . . ?
H72 N9 H73 107(3) . . ?
C28 O10 C27 105.8(3) . . ?

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
Re2 N5 C3 C9 -175.2(2) . . . . ?
Re2 N5 C3 C4 9.6(3) . . . . ?
Re2 O14 C4 N7 177.47(19) . . . . ?
Re2 O14 C4 C3 -4.3(4) . . . . ?
C9 C3 C4 O14 -179.4(3) . . . . ?
N5 C3 C4 O14 -4.0(4) . . . . ?
C9 C3 C4 N7 -1.2(4) . . . . ?
N5 C3 C4 N7 174.3(3) . . . . ?
O14 C4 N7 C7 -179.7(3) . . . . ?
C3 C4 N7 C7 1.9(4) . . . . ?
O14 C4 N7 C6 0.8(4) . . . . ?
C3 C4 N7 C6 -177.5(3) . . . . ?
C4 N7 C7 O5 -179.0(3) . . . . ?
C6 N7 C7 O5 0.5(4) . . . . ?
C4 N7 C7 N8 1.5(4) . . . . ?
C6 N7 C7 N8 -179.1(3) . . . . ?
O5 C7 N8 C9 174.6(3) . . . . ?
N7 C7 N8 C9 -5.9(4) . . . . ?
O5 C7 N8 C10 0.9(4) . . . . ?
N7 C7 N8 C10 -179.6(3) . . . . ?
C7 N8 C9 N10 -172.8(3) . . . . ?
C10 N8 C9 N10 0.8(4) . . . . ?
C7 N8 C9 C3 6.8(4) . . . . ?
C10 N8 C9 C3 -179.7(3) . . . . ?
C4 C3 C9 N10 176.5(3) . . . . ?
N5 C3 C9 N10 1.5(5) . . . . ?
C4 C3 C9 N8 -3.0(4) . . . . ?
N5 C3 C9 N8 -178.1(3) . . . . ?
C18 N2 C15 N11 174.6(3) . . . . ?
C14 N2 C15 N11 -1.2(4) . . . . ?
C18 N2 C15 C16 -6.4(4) . . . . ?
C14 N2 C15 C16 177.9(3) . . . . ?
N11 C15 C16 C17 -178.7(3) . . . . ?
N2 C15 C16 C17 2.3(4) . . . . ?
N11 C15 C16 N9 4.6(5) . . . . ?
N2 C15 C16 N9 -174.4(3) . . . . ?
C18 N3 C17 O15 178.2(3) . . . . ?
C20 N3 C17 O15 -3.6(4) . . . . ?
C18 N3 C17 C16 -2.1(4) . . . . ?
C20 N3 C17 C16 176.2(3) . . . . ?
C15 C16 C17 O15 -178.5(3) . . . . ?
N9 C16 C17 O15 -1.6(4) . . . . ?
C15 C16 C17 N3 1.8(4) . . . . ?
N9 C16 C17 N3 178.7(3) . . . . ?
C17 N3 C18 O9 178.7(3) . . . . ?
C20 N3 C18 O9 0.4(4) . . . . ?
C17 N3 C18 N2 -1.7(4) . . . . ?
C20 N3 C18 N2 -180.0(2) . . . . ?
C15 N2 C18 O9 -174.3(3) . . . . ?
C14 N2 C18 O9 1.4(4) . . . . ?
C15 N2 C18 N3 6.0(4) . . . . ?
C14 N2 C18 N3 -178.2(3) . . . . ?
C24 C22 C21 O11 -24.2(4) . . . . ?
C22 C21 O11 C23 3.4(4) . . . . ?
C21 O11 C23 C24 19.4(4) . . . . ?
O11 C23 C24 C22 -33.5(4) . . . . ?
C21 C22 C24 C23 34.8(3) . . . . ?
O10 C28 C25 C26 28.2(4) . . . . ?
C28 C25 C26 C27 -6.7(4) . . . . ?
C25 C26 C27 O10 -17.0(4) . . . . ?
N3 C17 O15 Re1 -168.5(2) . . . . ?
C16 C17 O15 Re1 11.8(4) . . . . ?
C15 C16 N9 Re1 167.7(2) . . . . ?
C17 C16 N9 Re1 -9.2(3) . . . . ?
C25 C28 O10 C27 -40.3(4) . . . . ?
C26 C27 O10 C28 35.9(4) . . . . ?

_refine_diff_density_max         1.158
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2091665'
loop_
_audit_author_name
_audit_author_address
'Leigh Hunter'
;University of KwaZulu Natal
South Africa
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2025-09-12 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         'C19 H15 Br N5 O5 Re'
_chemical_formula_sum            'C19 H15 Br N5 O5 Re'
_chemical_formula_weight         659.47

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'
Br Br -0.2901 2.4595 '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                   15.1900(8)
_cell_length_b                   10.7654(6)
_cell_length_c                   13.4702(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.661(2)
_cell_angle_gamma                90
_cell_volume                     2086.93(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.80

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.606
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    7.780
_shelx_estimated_absorpt_T_min   0.088
_shelx_estimated_absorpt_T_max   0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3400
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39153
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.415
_diffrn_reflns_theta_max         28.815
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5423
_reflns_number_gt                5159
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0110P)²+2.5698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         5423
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_ref         0.0363
_refine_ls_wR_factor_gt          0.0359
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.73653(2) 0.39901(2) 0.55821(2) 0.00966(3) Uani 1 1 d . . . . .
Br1 Br 0.78586(2) 0.27602(2) 0.73413(2) 0.01507(5) Uani 1 1 d . . . . .
O1 O 0.69867(13) 0.15623(16) 0.43296(14) 0.0272(4) Uani 1 1 d . . . . .
N1 N 0.76901(12) 0.56867(16) 0.65195(14) 0.0118(3) Uani 1 1 d . . . . .
O3 O 0.76518(13) 0.81753(16) 0.58503(16) 0.0307(4) Uani 1 1 d . . . . .
O4 O 0.50189(11) 0.90036(13) 0.66485(13) 0.0169(3) Uani 1 1 d . . . . .
O5 O 0.68211(13) 0.54657(17) 0.35388(14) 0.0296(4) Uani 1 1 d . . . . .
O2 O 0.52959(11) 0.36936(16) 0.53419(14) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.89045(12) 0.42471(16) 0.59581(14) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.63272(13) 0.85813(16) 0.62420(14) 0.0137(4) Uani 1 1 d . . . . .
N4 N 0.56939(12) 0.71080(15) 0.71093(14) 0.0114(3) Uani 1 1 d . . . . .
C30 C 0.70356(15) 0.4920(2) 0.43137(18) 0.0178(4) Uani 1 1 d . . . . .
C1 C 0.71507(16) 0.2478(2) 0.47914(17) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.60711(16) 0.3842(2) 0.54488(17) 0.0159(4) Uani 1 1 d . . . . .
C3 C 0.92306(15) 0.5234(2) 0.65717(17) 0.0151(4) Uani 1 1 d . . . . .
C4 C 0.85477(15) 0.60259(19) 0.68034(18) 0.0158(4) Uani 1 1 d . . . . .
H9 H 0.873258 0.679009 0.716240 0.019 Uiso 1 1 calc R U . . .
C5 C 0.70339(14) 0.65805(18) 0.66350(17) 0.0122(4) Uani 1 1 d . . . . .
C6 C 0.70594(15) 0.7800(2) 0.62239(18) 0.0167(4) Uani 1 1 d . . . . .
C7 C 0.63258(17) 0.9851(2) 0.5834(2) 0.0222(5) Uani 1 1 d . . . . .
H3 H 0.573582 1.000482 0.527927 0.033 Uiso 1 1 calc R U . . .
H1 H 0.684025 0.994214 0.554869 0.033 Uiso 1 1 calc R U . . .
H2 H 0.640026 1.045020 0.640267 0.033 Uiso 1 1 calc R U . . .
C8 C 0.56410(14) 0.82817(18) 0.66597(16) 0.0114(4) Uani 1 1 d . . . . .
C9 C 0.50176(16) 0.6808(2) 0.76469(19) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.465936 0.607348 0.732236 0.029 Uiso 1 1 calc R U . . .
H4 H 0.459554 0.751266 0.758895 0.029 Uiso 1 1 calc R U . . .
H5 H 0.534692 0.663818 0.838788 0.029 Uiso 1 1 calc R U . . .
C10 C 0.63744(14) 0.62566(18) 0.70961(16) 0.0113(4) Uani 1 1 d . . . . .
N6 N 0.63749(13) 0.51670(16) 0.75662(14) 0.0148(4) Uani 1 1 d . . . . .
H7 H 0.680918 0.461508 0.759284 0.018 Uiso 1 1 calc R U . . .
H8 H 0.594088 0.499954 0.784995 0.018 Uiso 1 1 calc R U . . .
C12 C 1.01800(16) 0.5529(2) 0.6995(2) 0.0232(5) Uani 1 1 d . . . . .
H15 H 1.037078 0.625224 0.741219 0.028 Uiso 1 1 calc R U . . .
C13 C 1.08257(16) 0.4767(2) 0.6801(2) 0.0254(5) Uani 1 1 d . . . . .
H14 H 1.146994 0.494176 0.709774 0.030 Uiso 1 1 calc R U . . .
C14 C 1.05247(16) 0.3720(2) 0.61560(18) 0.0170(4) Uani 1 1 d . . . . .
C15 C 0.95514(15) 0.3487(2) 0.57295(17) 0.0138(4) Uani 1 1 d . . . . .
C16 C 0.92591(17) 0.2474(2) 0.5037(2) 0.0247(5) Uani 1 1 d . . . . .
H13 H 0.861410 0.232039 0.471763 0.030 Uiso 1 1 calc R U . . .
C17 C 0.98968(18) 0.1707(3) 0.4818(2) 0.0299(6) Uani 1 1 d . . . . .
H12 H 0.968429 0.102511 0.435559 0.036 Uiso 1 1 calc R U . . .
C18 C 1.08532(17) 0.1910(2) 0.5263(2) 0.0234(5) Uani 1 1 d . . . . .
H11 H 1.128481 0.136062 0.511569 0.028 Uiso 1 1 calc R U . . .
C19 C 1.11601(16) 0.2902(2) 0.5911(2) 0.0218(5) Uani 1 1 d . . . . .
H10 H 1.180871 0.304912 0.620233 0.026 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 C30 1.904(2) . ?
Re1 C1 1.915(2) . ?
Re1 C2 1.923(2) . ?
Re1 N1 2.1852(18) . ?
Re1 N2 2.2453(17) . ?
Re1 Br1 2.6064(2) . ?
O1 C1 1.149(3) . ?
N1 C4 1.288(3) . ?
N1 C5 1.429(3) . ?
O3 C6 1.231(3) . ?
O4 C8 1.220(2) . ?
O5 C30 1.150(3) . ?
O2 C2 1.151(3) . ?
N2 C3 1.340(3) . ?
N2 C15 1.387(3) . ?
N3 C8 1.372(3) . ?
N3 C6 1.401(3) . ?
N3 C7 1.473(3) . ?
N4 C10 1.386(3) . ?
N4 C8 1.392(3) . ?
N4 C9 1.470(3) . ?
C3 C12 1.407(3) . ?
C3 C4 1.452(3) . ?
C4 H9 0.9500 . ?
C5 C10 1.382(3) . ?
C5 C6 1.430(3) . ?
C7 H3 0.9800 . ?
C7 H1 0.9800 . ?
C7 H2 0.9800 . ?
C9 H6 0.9800 . ?
C9 H4 0.9800 . ?
C9 H5 0.9800 . ?
C10 N6 1.333(3) . ?
N6 H7 0.8800 . ?
N6 H8 0.8800 . ?
C12 C13 1.366(3) . ?
C12 H15 0.9500 . ?
C13 C14 1.407(3) . ?
C13 H14 0.9500 . ?
C14 C19 1.421(3) . ?
C14 C15 1.426(3) . ?
C15 C16 1.412(3) . ?
C16 C17 1.374(3) . ?
C16 H13 0.9500 . ?
C17 C18 1.400(4) . ?
C17 H12 0.9500 . ?
C18 C19 1.363(4) . ?
C18 H11 0.9500 . ?
C19 H10 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
C30 Re1 C1 89.94(9) . . ?
C30 Re1 C2 89.55(9) . . ?
C1 Re1 C2 83.73(9) . . ?
C30 Re1 N1 91.43(8) . . ?
C1 Re1 N1 176.87(8) . . ?
C2 Re1 N1 99.10(8) . . ?
C30 Re1 N2 95.37(8) . . ?
C1 Re1 N2 102.11(8) . . ?
C2 Re1 N2 172.33(8) . . ?
N1 Re1 N2 74.95(6) . . ?
C30 Re1 Br1 178.31(7) . . ?
C1 Re1 Br1 91.26(7) . . ?
C2 Re1 Br1 91.76(7) . . ?
N1 Re1 Br1 87.32(5) . . ?
N2 Re1 Br1 83.21(4) . . ?
C4 N1 C5 116.82(18) . . ?
C4 N1 Re1 115.38(14) . . ?
C5 N1 Re1 126.10(14) . . ?
C3 N2 C15 117.14(18) . . ?
C3 N2 Re1 112.93(13) . . ?
C15 N2 Re1 129.64(14) . . ?
C8 N3 C6 125.27(18) . . ?
C8 N3 C7 117.43(17) . . ?
C6 N3 C7 117.21(17) . . ?
C10 N4 C8 122.29(17) . . ?
C10 N4 C9 120.18(17) . . ?
C8 N4 C9 117.48(17) . . ?
O5 C30 Re1 178.6(2) . . ?
O1 C1 Re1 176.92(19) . . ?
O2 C2 Re1 176.3(2) . . ?
N2 C3 C12 123.9(2) . . ?
N2 C3 C4 116.73(19) . . ?
C12 C3 C4 119.4(2) . . ?
N1 C4 C3 119.61(19) . . ?
N1 C4 H9 120.2 . . ?
C3 C4 H9 120.2 . . ?
C10 C5 N1 120.68(18) . . ?
C10 C5 C6 121.28(19) . . ?
N1 C5 C6 118.00(18) . . ?
O3 C6 N3 119.9(2) . . ?
O3 C6 C5 125.0(2) . . ?
N3 C6 C5 115.11(18) . . ?
N3 C7 H3 109.5 . . ?
N3 C7 H1 109.5 . . ?
H3 C7 H1 109.5 . . ?
N3 C7 H2 109.5 . . ?
H3 C7 H2 109.5 . . ?
H1 C7 H2 109.5 . . ?
O4 C8 N3 122.16(19) . . ?
O4 C8 N4 121.35(19) . . ?
N3 C8 N4 116.49(17) . . ?
N4 C9 H6 109.5 . . ?
N4 C9 H4 109.5 . . ?
H6 C9 H4 109.5 . . ?
N4 C9 H5 109.5 . . ?
H6 C9 H5 109.5 . . ?
H4 C9 H5 109.5 . . ?
N6 C10 C5 123.05(19) . . ?
N6 C10 N4 117.58(18) . . ?
C5 C10 N4 119.33(18) . . ?
C10 N6 H7 120.0 . . ?
C10 N6 H8 120.0 . . ?
H7 N6 H8 120.0 . . ?
C13 C12 C3 119.5(2) . . ?
C13 C12 H15 120.2 . . ?
C3 C12 H15 120.2 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H14 120.4 . . ?
C14 C13 H14 120.4 . . ?
C13 C14 C19 121.9(2) . . ?
C13 C14 C15 118.6(2) . . ?
C19 C14 C15 119.4(2) . . ?
N2 C15 C16 120.5(2) . . ?
N2 C15 C14 121.6(2) . . ?
C16 C15 C14 117.89(19) . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H13 119.6 . . ?
C15 C16 H13 119.6 . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H12 119.3 . . ?
C18 C17 H12 119.3 . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H11 120.3 . . ?
C17 C18 H11 120.3 . . ?
C18 C19 C14 121.0(2) . . ?
C18 C19 H10 119.5 . . ?
C14 C19 H10 119.5 . . ?

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
C15 N2 C3 C12 -0.5(3) . . . . ?
Re1 N2 C3 C12 174.00(19) . . . . ?
C15 N2 C3 C4 179.78(19) . . . . ?
Re1 N2 C3 C4 -5.8(2) . . . . ?
C5 N1 C4 C3 -171.33(19) . . . . ?
Re1 N1 C4 C3 -5.2(3) . . . . ?
N2 C3 C4 N1 7.6(3) . . . . ?
C12 C3 C4 N1 -172.1(2) . . . . ?
C4 N1 C5 C10 -132.4(2) . . . . ?
Re1 N1 C5 C10 63.1(3) . . . . ?
C4 N1 C5 C6 49.9(3) . . . . ?
Re1 N1 C5 C6 -114.50(19) . . . . ?
C8 N3 C6 O3 -178.2(2) . . . . ?
C7 N3 C6 O3 -2.0(3) . . . . ?
C8 N3 C6 C5 3.3(3) . . . . ?
C7 N3 C6 C5 179.6(2) . . . . ?
C10 C5 C6 O3 176.2(2) . . . . ?
N1 C5 C6 O3 -6.2(4) . . . . ?
C10 C5 C6 N3 -5.4(3) . . . . ?
N1 C5 C6 N3 172.21(18) . . . . ?
C6 N3 C8 O4 -179.8(2) . . . . ?
C7 N3 C8 O4 3.9(3) . . . . ?
C6 N3 C8 N4 0.8(3) . . . . ?
C7 N3 C8 N4 -175.49(19) . . . . ?
C10 N4 C8 O4 177.55(19) . . . . ?
C9 N4 C8 O4 -4.9(3) . . . . ?
C10 N4 C8 N3 -3.0(3) . . . . ?
C9 N4 C8 N3 174.52(19) . . . . ?
N1 C5 C10 N6 8.3(3) . . . . ?
C6 C5 C10 N6 -174.2(2) . . . . ?
N1 C5 C10 N4 -174.01(18) . . . . ?
C6 C5 C10 N4 3.6(3) . . . . ?
C8 N4 C10 N6 178.74(19) . . . . ?
C9 N4 C10 N6 1.3(3) . . . . ?
C8 N4 C10 C5 0.9(3) . . . . ?
C9 N4 C10 C5 -176.6(2) . . . . ?
N2 C3 C12 C13 -1.5(4) . . . . ?
C4 C3 C12 C13 178.3(2) . . . . ?
C3 C12 C13 C14 1.8(4) . . . . ?
C12 C13 C14 C19 179.0(2) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C3 N2 C15 C16 -176.1(2) . . . . ?
Re1 N2 C15 C16 10.6(3) . . . . ?
C3 N2 C15 C14 2.0(3) . . . . ?
Re1 N2 C15 C14 -171.33(15) . . . . ?
C13 C14 C15 N2 -1.7(3) . . . . ?
C19 C14 C15 N2 179.0(2) . . . . ?
C13 C14 C15 C16 176.5(2) . . . . ?
C19 C14 C15 C16 -2.8(3) . . . . ?
N2 C15 C16 C17 -179.1(2) . . . . ?
C14 C15 C16 C17 2.7(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C17 C18 C19 C14 1.2(4) . . . . ?
C13 C14 C19 C18 -178.4(2) . . . . ?
C15 C14 C19 C18 0.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H1 O1 0.98 2.45 3.132(3) 126.0 1_565 yes
C9 H6 O4 0.98 2.59 3.171(3) 118.3 2_646 yes
N6 H7 Br1 0.88 2.64 3.5102(18) 168.4 . yes
N6 H8 O4 0.88 2.09 2.933(2) 160.6 2_646 yes
C12 H15 Br1 0.95 3.07 3.707(2) 126.1 2_756 yes
C16 H13 Br1 0.95 3.04 3.582(3) 118.0 4_565 yes
C16 H13 O1 0.95 2.49 3.418(3) 164.0 . yes
C7 H1 O1 0.98 2.45 3.132(3) 126.0 1_565 yes
C9 H6 O4 0.98 2.59 3.171(3) 118.3 2_646 yes
N6 H7 Br1 0.88 2.64 3.5102(18) 168.4 . yes
N6 H8 O4 0.88 2.09 2.933(2) 160.6 2_646 yes
C12 H15 Br1 0.95 3.07 3.707(2) 126.1 2_756 yes
C16 H13 Br1 0.95 3.04 3.582(3) 118.0 4_565 yes
C16 H13 O1 0.95 2.49 3.418(3) 164.0 . yes

_refine_diff_density_max         1.095
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2091664'
loop_
_audit_author_name
_audit_author_address
'Leigh Hunter'
;University of KwaZulu Natal
South Africa
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H31 Br N5 O7 Re'
_chemical_formula_sum            'C24 H31 Br N5 O7 Re'
_chemical_formula_weight         767.65

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'
Br Br -0.2901 2.4595 '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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   18.9342(10)
_cell_length_b                   10.1940(5)
_cell_length_c                   28.1709(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5437.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9627
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.75

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    5.991
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97381
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.446
_diffrn_reflns_theta_max         28.939
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7127
_reflns_number_gt                5847
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0120P)²+17.0498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7127
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0502
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.50724(2) 0.73765(2) 0.92883(2) 0.00984(4) Uani 1 1 d . . . . .
Br1 Br 0.59956(2) 0.88092(3) 0.88272(2) 0.01609(7) Uani 1 1 d . . . . .
O1 O 0.41038(12) 0.5410(2) 0.97801(9) 0.0195(6) Uani 1 1 d . . . . .
O2 O 0.51157(13) 0.3225(2) 0.93363(8) 0.0169(5) Uani 1 1 d . . . . .
O3 O 0.43348(13) 0.2302(2) 0.78442(8) 0.0195(5) Uani 1 1 d . . . . .
O4 O 0.40429(15) 0.7529(3) 0.84529(10) 0.0343(7) Uani 1 1 d . . . . .
O5 O 0.42640(13) 0.9700(2) 0.97226(9) 0.0203(6) Uani 1 1 d . . . . .
N2 N 0.58530(15) 0.7370(3) 0.98761(10) 0.0126(6) Uani 1 1 d . . . . .
N3 N 0.56852(14) 0.5691(3) 0.90412(9) 0.0105(6) Uani 1 1 d . . . . .
C12 C 0.53340(18) 0.4766(3) 0.87299(11) 0.0130(7) Uani 1 1 d . . . . .
N5 N 0.47550(15) 0.2739(3) 0.85822(10) 0.0129(6) Uani 1 1 d . . . . .
N6 N 0.55620(18) 0.6167(3) 0.80724(12) 0.0197(7) Uani 1 1 d . . . . .
C5 C 0.44676(18) 0.6173(3) 0.96037(12) 0.0155(7) Uani 1 1 d . . . . .
C6 C 0.65901(17) 0.7120(3) 0.97770(12) 0.0145(7) Uani 1 1 d . . . . .
C7 C 0.67875(18) 0.6116(4) 0.94629(12) 0.0146(7) Uani 1 1 d . . . . .
C8 C 0.63137(18) 0.5353(4) 0.91703(12) 0.0158(7) Uani 1 1 d . . . . .
H8 H 0.6480 0.4525 0.9063 0.019 Uiso 1 1 calc R U . . .
C9 C 0.50756(17) 0.3569(3) 0.89189(11) 0.0129(7) Uani 1 1 d . . . . .
C10 C 0.4520(2) 0.1441(3) 0.87473(13) 0.0196(8) Uani 1 1 d . . . . .
H10A H 0.4475 0.0848 0.8475 0.029 Uiso 1 1 calc R U . . .
H10B H 0.4061 0.1524 0.8905 0.029 Uiso 1 1 calc R U . . .
H10C H 0.4867 0.1085 0.8971 0.029 Uiso 1 1 calc R U . . .
C11 C 0.46492(19) 0.3049(3) 0.81141(12) 0.0152(7) Uani 1 1 d . . . . .
N4 N 0.48963(16) 0.4255(3) 0.79637(10) 0.0155(6) Uani 1 1 d . . . . .
C13 C 0.4795(2) 0.4596(4) 0.74607(12) 0.0277(9) Uani 1 1 d . . . . .
H13A H 0.4626 0.5503 0.7436 0.041 Uiso 1 1 calc R U . . .
H13B H 0.4447 0.4003 0.7319 0.041 Uiso 1 1 calc R U . . .
H13C H 0.5245 0.4511 0.7292 0.041 Uiso 1 1 calc R U . . .
C14 C 0.52705(18) 0.5080(3) 0.82577(12) 0.0147(7) Uani 1 1 d . . . . .
C15 C 0.75093(19) 0.5861(4) 0.93966(13) 0.0227(8) Uani 1 1 d . . . . .
H15 H 0.7650 0.5157 0.9197 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8016(2) 0.6613(5) 0.96154(16) 0.0322(10) Uani 1 1 d . . . . .
H16 H 0.8503 0.6447 0.9560 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7810(2) 0.7615(5) 0.99170(17) 0.0351(11) Uani 1 1 d . . . . .
H17 H 0.8158 0.8148 1.0065 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7101(2) 0.7847(4) 1.00046(15) 0.0258(9) Uani 1 1 d . . . . .
H18 H 0.6966 0.8511 1.0223 0.031 Uiso 1 1 calc R U . . .
C19 C 0.44326(18) 0.7446(4) 0.87651(13) 0.0186(7) Uani 1 1 d . . . . .
C20 C 0.45680(18) 0.8835(3) 0.95555(12) 0.0143(7) Uani 1 1 d . . . . .
O10 O 0.7253(2) 0.9297(4) 1.10841(12) 0.0583(11) Uani 1 1 d . . . . .
O11 O 0.3734(2) 0.7648(5) 0.70883(17) 0.0799(14) Uani 1 1 d . . . . .
C41 C 0.8147(3) 1.0802(6) 1.11951(19) 0.0513(14) Uani 1 1 d . . . . .
H41A H 0.8576 1.0379 1.1065 0.062 Uiso 1 1 calc R U . . .
H41B H 0.8224 1.1762 1.1210 0.062 Uiso 1 1 calc R U . . .
C40 C 0.7505(3) 1.0476(5) 1.08994(18) 0.0467(13) Uani 1 1 d . . . . .
H40A H 0.7144 1.1175 1.0927 0.056 Uiso 1 1 calc R U . . .
H40B H 0.7635 1.0375 1.0561 0.056 Uiso 1 1 calc R U . . .
C45 C 0.3418(3) 0.6974(6) 0.6727(2) 0.0528(15) Uani 1 1 d . . . . .
H45A H 0.3630 0.6090 0.6700 0.063 Uiso 1 1 calc R U . . .
H45B H 0.3495 0.7442 0.6424 0.063 Uiso 1 1 calc R U . . .
C42 C 0.7969(3) 1.0260(5) 1.1675(2) 0.0540(15) Uani 1 1 d . . . . .
H42A H 0.8386 0.9842 1.1823 0.065 Uiso 1 1 calc R U . . .
H42B H 0.7791 1.0958 1.1888 0.065 Uiso 1 1 calc R U . . .
C44 C 0.3202(3) 0.8290(6) 0.7358(2) 0.0612(16) Uani 1 1 d . . . . .
H44A H 0.3202 0.9243 0.7290 0.073 Uiso 1 1 calc R U . . .
H44B H 0.3283 0.8159 0.7701 0.073 Uiso 1 1 calc R U . . .
C43 C 0.7411(3) 0.9279(8) 1.15757(19) 0.077(2) Uani 1 1 d . . . . .
H43A H 0.7576 0.8394 1.1670 0.092 Uiso 1 1 calc R U . . .
H43B H 0.6982 0.9488 1.1761 0.092 Uiso 1 1 calc R U . . .
C47 C 0.2505(3) 0.7680(9) 0.7209(2) 0.091(3) Uani 1 1 d . . . . .
H47A H 0.2300 0.7164 0.7473 0.110 Uiso 1 1 calc R U . . .
H47B H 0.2163 0.8367 0.7115 0.110 Uiso 1 1 calc R U . . .
C46 C 0.2666(3) 0.6856(10) 0.6819(3) 0.124(4) Uani 1 1 d . . . . .
H46A H 0.2393 0.7130 0.6536 0.149 Uiso 1 1 calc R U . . .
H46B H 0.2544 0.5935 0.6894 0.149 Uiso 1 1 calc R U . . .
H61 H 0.5530(19) 0.637(4) 0.7773(14) 0.015(10) Uiso 1 1 d . . . . .
H62 H 0.581(2) 0.812(4) 1.0006(14) 0.024(11) Uiso 1 1 d . . . . .
H63 H 0.571(2) 0.678(4) 1.0092(14) 0.019(10) Uiso 1 1 d . . . . .
H60 H 0.573(2) 0.673(4) 0.8256(15) 0.031(13) Uiso 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 C5 1.899(4) . ?
Re1 C19 1.909(4) . ?
Re1 C20 1.921(4) . ?
Re1 N3 2.187(3) . ?
Re1 N2 2.219(3) . ?
Re1 Br1 2.6221(4) . ?
O1 C5 1.152(4) . ?
O2 C9 1.230(4) . ?
O3 C11 1.230(4) . ?
O4 C19 1.151(4) . ?
O5 C20 1.153(4) . ?
N2 C6 1.446(4) . ?
N2 H62 0.85(4) . ?
N2 H63 0.90(4) . ?
N3 C8 1.291(4) . ?
N3 C12 1.449(4) . ?
C12 C14 1.373(4) . ?
C12 C9 1.418(5) . ?
N5 C11 1.371(4) . ?
N5 C9 1.409(4) . ?
N5 C10 1.472(4) . ?
N6 C14 1.343(5) . ?
N6 H61 0.87(4) . ?
N6 H60 0.84(4) . ?
C6 C18 1.376(5) . ?
C6 C7 1.404(5) . ?
C7 C15 1.404(5) . ?
C7 C8 1.445(5) . ?
C8 H8 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N4 1.382(4) . ?
N4 C14 1.377(4) . ?
N4 C13 1.471(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.374(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O10 C40 1.395(6) . ?
O10 C43 1.417(6) . ?
O11 C45 1.365(6) . ?
O11 C44 1.421(6) . ?
C41 C42 1.500(7) . ?
C41 C40 1.511(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C45 C46 1.451(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C42 C43 1.482(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 C47 1.518(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C47 C46 1.417(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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
C5 Re1 C19 90.14(15) . . ?
C5 Re1 C20 90.97(14) . . ?
C19 Re1 C20 87.62(15) . . ?
C5 Re1 N3 87.77(12) . . ?
C19 Re1 N3 96.89(13) . . ?
C20 Re1 N3 175.32(12) . . ?
C5 Re1 N2 92.90(13) . . ?
C19 Re1 N2 176.96(14) . . ?
C20 Re1 N2 92.34(13) . . ?
N3 Re1 N2 83.23(11) . . ?
C5 Re1 Br1 173.53(10) . . ?
C19 Re1 Br1 91.15(11) . . ?
C20 Re1 Br1 95.42(10) . . ?
N3 Re1 Br1 85.77(7) . . ?
N2 Re1 Br1 85.83(8) . . ?
C6 N2 Re1 119.9(2) . . ?
C6 N2 H62 109(3) . . ?
Re1 N2 H62 105(3) . . ?
C6 N2 H63 107(2) . . ?
Re1 N2 H63 108(2) . . ?
H62 N2 H63 107(4) . . ?
C8 N3 C12 114.8(3) . . ?
C8 N3 Re1 127.5(2) . . ?
C12 N3 Re1 117.4(2) . . ?
C14 C12 C9 122.3(3) . . ?
C14 C12 N3 118.3(3) . . ?
C9 C12 N3 119.4(3) . . ?
C11 N5 C9 124.9(3) . . ?
C11 N5 C10 117.8(3) . . ?
C9 N5 C10 117.3(3) . . ?
C14 N6 H61 123(3) . . ?
C14 N6 H60 119(3) . . ?
H61 N6 H60 117(4) . . ?
O1 C5 Re1 177.3(3) . . ?
C18 C6 C7 119.9(3) . . ?
C18 C6 N2 119.5(3) . . ?
C7 C6 N2 120.5(3) . . ?
C15 C7 C6 118.5(3) . . ?
C15 C7 C8 115.4(3) . . ?
C6 C7 C8 125.9(3) . . ?
N3 C8 C7 126.1(3) . . ?
N3 C8 H8 117.0 . . ?
C7 C8 H8 117.0 . . ?
O2 C9 N5 119.9(3) . . ?
O2 C9 C12 125.7(3) . . ?
N5 C9 C12 114.4(3) . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 N5 121.5(3) . . ?
O3 C11 N4 121.7(3) . . ?
N5 C11 N4 116.8(3) . . ?
C14 N4 C11 122.2(3) . . ?
C14 N4 C13 120.1(3) . . ?
C11 N4 C13 117.5(3) . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 C12 122.2(3) . . ?
N6 C14 N4 118.8(3) . . ?
C12 C14 N4 119.0(3) . . ?
C16 C15 C7 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C7 C15 H15 119.4 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C6 C18 C17 120.4(4) . . ?
C6 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
O4 C19 Re1 177.8(3) . . ?
O5 C20 Re1 178.9(3) . . ?
C40 O10 C43 107.7(4) . . ?
C45 O11 C44 108.6(4) . . ?
C42 C41 C40 103.6(4) . . ?
C42 C41 H41A 111.0 . . ?
C40 C41 H41A 111.0 . . ?
C42 C41 H41B 111.0 . . ?
C40 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
O10 C40 C41 105.0(4) . . ?
O10 C40 H40A 110.7 . . ?
C41 C40 H40A 110.7 . . ?
O10 C40 H40B 110.7 . . ?
C41 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
O11 C45 C46 109.9(5) . . ?
O11 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
O11 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C43 C42 C41 103.8(4) . . ?
C43 C42 H42A 111.0 . . ?
C41 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C41 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
O11 C44 C47 106.3(5) . . ?
O11 C44 H44A 110.5 . . ?
C47 C44 H44A 110.5 . . ?
O11 C44 H44B 110.5 . . ?
C47 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
O10 C43 C42 109.1(5) . . ?
O10 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
O10 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C46 C47 C44 105.6(5) . . ?
C46 C47 H47A 110.6 . . ?
C44 C47 H47A 110.6 . . ?
C46 C47 H47B 110.6 . . ?
C44 C47 H47B 110.6 . . ?
H47A C47 H47B 108.7 . . ?
C47 C46 C45 107.4(6) . . ?
C47 C46 H46A 110.2 . . ?
C45 C46 H46A 110.2 . . ?
C47 C46 H46B 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?

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
C8 N3 C12 C14 -105.7(4) . . . . ?
Re1 N3 C12 C14 79.7(3) . . . . ?
C8 N3 C12 C9 73.6(4) . . . . ?
Re1 N3 C12 C9 -101.0(3) . . . . ?
Re1 N2 C6 C18 138.8(3) . . . . ?
Re1 N2 C6 C7 -43.2(4) . . . . ?
C18 C6 C7 C15 1.3(5) . . . . ?
N2 C6 C7 C15 -176.7(3) . . . . ?
C18 C6 C7 C8 -174.4(3) . . . . ?
N2 C6 C7 C8 7.7(5) . . . . ?
C12 N3 C8 C7 177.4(3) . . . . ?
Re1 N3 C8 C7 -8.6(5) . . . . ?
C15 C7 C8 N3 -154.1(3) . . . . ?
C6 C7 C8 N3 21.7(6) . . . . ?
C11 N5 C9 O2 176.5(3) . . . . ?
C10 N5 C9 O2 -3.8(5) . . . . ?
C11 N5 C9 C12 -4.0(5) . . . . ?
C10 N5 C9 C12 175.8(3) . . . . ?
C14 C12 C9 O2 179.9(3) . . . . ?
N3 C12 C9 O2 0.5(5) . . . . ?
C14 C12 C9 N5 0.3(5) . . . . ?
N3 C12 C9 N5 -179.0(3) . . . . ?
C9 N5 C11 O3 -176.4(3) . . . . ?
C10 N5 C11 O3 3.8(5) . . . . ?
C9 N5 C11 N4 1.9(5) . . . . ?
C10 N5 C11 N4 -177.8(3) . . . . ?
O3 C11 N4 C14 -177.7(3) . . . . ?
N5 C11 N4 C14 4.0(5) . . . . ?
O3 C11 N4 C13 -2.4(5) . . . . ?
N5 C11 N4 C13 179.2(3) . . . . ?
C9 C12 C14 N6 -174.9(3) . . . . ?
N3 C12 C14 N6 4.5(5) . . . . ?
C9 C12 C14 N4 5.1(5) . . . . ?
N3 C12 C14 N4 -175.6(3) . . . . ?
C11 N4 C14 N6 172.5(3) . . . . ?
C13 N4 C14 N6 -2.6(5) . . . . ?
C11 N4 C14 C12 -7.4(5) . . . . ?
C13 N4 C14 C12 177.5(3) . . . . ?
C6 C7 C15 C16 -3.0(5) . . . . ?
C8 C7 C15 C16 173.1(3) . . . . ?
C7 C15 C16 C17 1.8(6) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C7 C6 C18 C17 1.6(6) . . . . ?
N2 C6 C18 C17 179.5(4) . . . . ?
C16 C17 C18 C6 -2.8(7) . . . . ?
C43 O10 C40 C41 31.5(6) . . . . ?
C42 C41 C40 O10 -32.4(6) . . . . ?
C44 O11 C45 C46 -15.3(8) . . . . ?
C40 C41 C42 C43 20.8(6) . . . . ?
C45 O11 C44 C47 14.2(7) . . . . ?
C40 O10 C43 C42 -18.3(7) . . . . ?
C41 C42 C43 O10 -2.8(7) . . . . ?
O11 C44 C47 C46 -7.8(9) . . . . ?
C44 C47 C46 C45 -1.0(10) . . . . ?
O11 C45 C46 C47 10.1(10) . . . . ?

_refine_diff_density_max         1.194
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.142

