# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_SCD17_37_P1
_database_code_depnum_ccdc_archive 'CCDC 1575690'
_audit_update_record             
;
2017-09-20 deposited with the CCDC.
2019-01-11 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         'C10 H5 Br2 N4 O3 Re'
_chemical_formula_sum            'C10 H5 Br2 N4 O3 Re'
_chemical_formula_weight         575.20

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      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                   6.769(4)
_cell_length_b                   8.079(4)
_cell_length_c                   13.343(7)
_cell_angle_alpha                106.008(7)
_cell_angle_beta                 102.690(6)
_cell_angle_gamma                91.343(7)
_cell_volume                     681.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4070
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      23.94

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.0370
0.00 -1.00 1.00 0.0230
-2.00 0.00 1.00 0.0950
2.00 0.00 -1.00 0.0420
0.00 -2.00 -1.00 0.0280
0.00 2.00 1.00 0.0140
-2.00 -1.00 -2.00 0.0820
2.00 1.00 2.00 0.0380
0.00 0.00 -1.00 0.0480

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.803
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    14.788
_shelx_estimated_absorpt_T_min   0.185
_shelx_estimated_absorpt_T_max   0.430
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0324
_exptl_absorpt_correction_T_max  0.2565
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5316
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         25.998
_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             2664
_reflns_number_gt                2181
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0565P)²] 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         2664
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.04886(6) 0.22828(6) 0.32444(3) 0.03393(18) Uani 1 1 d . . . . .
Br1 Br 0.15453(19) 0.25574(17) 0.15226(9) 0.0483(3) Uani 1 1 d . . . . .
N1 N 0.2675(14) 0.0363(12) 0.3250(7) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.1909(14) -0.1276(13) 0.2647(7) 0.036(2) Uani 1 1 d . . . . .
N3 N -0.1149(14) -0.0177(13) 0.2184(7) 0.039(2) Uani 1 1 d . . . . .
N4 N -0.2847(19) -0.3329(15) 0.0785(9) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.4575(18) 0.0269(17) 0.3743(8) 0.043(3) Uani 1 1 d . . . . .
H1 H 0.5462 0.1195 0.4208 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5041(19) -0.1507(19) 0.3440(10) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.6265 -0.1939 0.3672 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3369(19) -0.2409(17) 0.2760(9) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.3218 -0.3593 0.2423 0.052 Uiso 1 1 calc R U . . .
C4 C -0.0115(17) -0.1597(16) 0.2045(8) 0.039(3) Uani 1 1 d . . . . .
C5 C -0.098(2) -0.3156(17) 0.1341(10) 0.051(3) Uani 1 1 d . . . . .
H5 H -0.0211 -0.4105 0.1260 0.062 Uiso 1 1 calc R U . . .
C6 C -0.3872(18) -0.1966(16) 0.0905(9) 0.045(3) Uani 1 1 d . . . . .
C7 C -0.3078(16) -0.0335(15) 0.1624(8) 0.039(3) Uani 1 1 d . . . . .
H7 H -0.3867 0.0598 0.1707 0.047 Uiso 1 1 calc R U . . .
Br2 Br -0.66124(19) -0.21743(18) 0.01042(9) 0.0512(3) Uani 1 1 d . . . . .
C13 C -0.167(2) 0.3760(15) 0.3086(9) 0.043(3) Uani 1 1 d . . . . .
O13 O -0.2933(15) 0.4670(13) 0.2991(7) 0.065(3) Uani 1 1 d . . . . .
C14 C 0.2238(19) 0.4284(19) 0.4077(9) 0.047(3) Uani 1 1 d . . . . .
O14 O 0.3260(14) 0.5563(13) 0.4547(8) 0.063(3) Uani 1 1 d . . . . .
C15 C -0.0118(15) 0.2007(14) 0.4562(9) 0.035(2) Uani 1 1 d . . . . .
O15 O -0.0347(15) 0.1889(13) 0.5324(8) 0.061(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C14 1.895(15) . y
Re1 C13 1.918(14) . y
Re1 C15 1.959(12) . y
Re1 N1 2.169(9) . y
Re1 N3 2.199(10) . y
Re1 Br1 2.6144(16) . y
N1 C1 1.324(14) . ?
N1 N2 1.366(13) . ?
N2 C3 1.375(14) . ?
N2 C4 1.405(14) . ?
N3 C7 1.338(13) . ?
N3 C4 1.349(14) . ?
N4 C5 1.303(17) . ?
N4 C6 1.306(16) . ?
C1 C2 1.442(18) . ?
C1 H1 0.9300 . ?
C2 C3 1.334(18) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.371(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(16) . ?
C6 Br2 1.904(12) . ?
C7 H7 0.9300 . ?
C13 O13 1.152(14) . ?
C14 O14 1.165(16) . ?
C15 O15 1.091(13) . ?

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
C14 Re1 C13 88.0(5) . . y
C14 Re1 C15 89.2(5) . . y
C13 Re1 C15 91.2(4) . . y
C14 Re1 N1 99.1(4) . . y
C13 Re1 N1 172.6(4) . . y
C15 Re1 N1 91.0(4) . . y
C14 Re1 N3 171.5(4) . . y
C13 Re1 N3 98.8(4) . . y
C15 Re1 N3 95.8(4) . . y
N1 Re1 N3 73.9(3) . . y
C14 Re1 Br1 90.0(3) . . y
C13 Re1 Br1 92.8(3) . . y
C15 Re1 Br1 175.9(3) . . y
N1 Re1 Br1 85.2(2) . . y
N3 Re1 Br1 84.6(2) . . y
C1 N1 N2 107.1(10) . . ?
C1 N1 Re1 138.2(8) . . ?
N2 N1 Re1 114.5(6) . . ?
N1 N2 C3 110.0(10) . . ?
N1 N2 C4 120.4(9) . . ?
C3 N2 C4 129.7(11) . . ?
C7 N3 C4 117.8(10) . . ?
C7 N3 Re1 124.1(8) . . ?
C4 N3 Re1 118.0(7) . . ?
C5 N4 C6 118.0(12) . . ?
N1 C1 C2 108.7(11) . . ?
N1 C1 H1 125.6 . . ?
C2 C1 H1 125.6 . . ?
C3 C2 C1 106.5(11) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 N2 107.8(12) . . ?
C2 C3 H3 126.1 . . ?
N2 C3 H3 126.1 . . ?
N3 C4 C5 121.8(11) . . ?
N3 C4 N2 113.1(10) . . ?
C5 C4 N2 125.0(11) . . ?
N4 C5 C4 121.0(12) . . ?
N4 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N4 C6 C7 123.5(11) . . ?
N4 C6 Br2 119.1(9) . . ?
C7 C6 Br2 117.4(9) . . ?
N3 C7 C6 117.7(11) . . ?
N3 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
O13 C13 Re1 178.7(11) . . ?
O14 C14 Re1 176.1(11) . . ?
O15 C15 Re1 176.0(10) . . ?

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
C5 H5 Br1 0.93 3.05 3.940(13) 161.0 1_545
C3 H3 Br1 0.93 3.09 3.994(14) 163.2 1_545

_refine_diff_density_max         3.549
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.277


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_SCD17_199_P-1
_database_code_depnum_ccdc_archive 'CCDC 1581005'
_audit_update_record             
;
2017-10-19 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_SCD17_199_P-1       
;
PROBLEM: Atom C15             has ADP max/min Ratio .....       10.1 prolat
RESPONSE: Measurement at 100 K
;
_vrf_PLAT213_SCD17_199_P-1_2     
;
PROBLEM: Atom C4              has ADP max/min Ratio .....        4.3 oblate
RESPONSE: Measurement at 100 K
;
# Added during the CSD deposition process: Thursday 19 October 2017 03:41 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H5 Br2 N4 O3 Re'
_chemical_formula_sum            'C10 H5 Br2 N4 O3 Re'
_chemical_formula_weight         575.19

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      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                   6.6120(19)
_cell_length_b                   7.947(2)
_cell_length_c                   13.079(4)
_cell_angle_alpha                105.928(3)
_cell_angle_beta                 102.163(3)
_cell_angle_gamma                92.124(3)
_cell_volume                     642.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7375
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      30.24

_exptl_crystal_description       stick
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.972
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    15.676
_shelx_estimated_absorpt_T_min   0.098
_shelx_estimated_absorpt_T_max   0.394
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0525
_exptl_absorpt_correction_T_max  0.2876
_exptl_absorpt_process_details   ?
_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_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5034
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.679
_diffrn_reflns_theta_max         25.993
_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             2520
_reflns_number_gt                2393
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2520
_refine_ls_number_parameters     182
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.54943(2) 0.72987(2) 0.82675(2) 0.00788(8) Uani 1 1 d . . . . .
Br1 Br 0.66071(7) 0.75922(6) 0.65283(3) 0.01278(12) Uani 1 1 d . . . . .
N1 N 0.7663(6) 0.5365(5) 0.8259(3) 0.0090(8) Uani 1 1 d . . . . .
N2 N 0.6896(6) 0.3707(5) 0.7654(3) 0.0110(8) Uani 1 1 d . . . . .
N3 N 0.3812(6) 0.4846(5) 0.7189(3) 0.0090(8) Uani 1 1 d . . . . .
N4 N 0.2032(6) 0.1632(5) 0.5762(3) 0.0151(8) Uani 1 1 d . . . . .
C1 C 0.9598(7) 0.5258(6) 0.8749(3) 0.0132(10) Uani 1 1 d . . . . .
H1 H 1.0509 0.6204 0.9222 0.016 Uiso 1 1 calc R U . . .
C2 C 1.0073(7) 0.3526(6) 0.8454(3) 0.0132(10) Uani 1 1 d . . . . .
H2 H 1.1330 0.3107 0.8689 0.016 Uiso 1 1 calc R U . . .
C3 C 0.8340(7) 0.2569(6) 0.7755(3) 0.0118(9) Uani 1 1 d . . . . .
H3 H 0.8178 0.1365 0.7412 0.014 Uiso 1 1 calc R U . . .
C4 C 0.4847(7) 0.3431(6) 0.7045(3) 0.0102(9) Uani 1 1 d . . . . .
C5 C 0.3961(7) 0.1817(6) 0.6341(3) 0.0124(9) Uani 1 1 d . . . . .
H5 H 0.4731 0.0853 0.6274 0.015 Uiso 1 1 calc R U . . .
C6 C 0.1027(7) 0.3039(6) 0.5901(3) 0.0138(10) Uani 1 1 d . . . . .
C7 C 0.1855(7) 0.4639(6) 0.6607(3) 0.0116(9) Uani 1 1 d . . . . .
H7 H 0.1057 0.5585 0.6683 0.014 Uiso 1 1 calc R U . . .
Br2 Br -0.17225(7) 0.28294(6) 0.50840(3) 0.01346(12) Uani 1 1 d . . . . .
C13 C 0.3311(7) 0.8788(6) 0.8123(3) 0.0126(10) Uani 1 1 d . . . . .
O13 O 0.2012(5) 0.9691(5) 0.8046(3) 0.0206(8) Uani 1 1 d . . . . .
C14 C 0.7273(7) 0.9384(7) 0.9099(3) 0.0125(10) Uani 1 1 d . . . . .
O14 O 0.8296(5) 1.0657(4) 0.9578(2) 0.0163(7) Uani 1 1 d . . . . .
C15 C 0.4904(6) 0.6996(6) 0.9590(3) 0.0098(9) Uani 1 1 d . U . . .
O15 O 0.4652(5) 0.6870(5) 1.0383(3) 0.0191(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C14 1.908(5) . y
Re1 C13 1.912(5) . y
Re1 C15 1.925(5) . y
Re1 N1 2.140(4) . y
Re1 N3 2.167(4) . y
Re1 Br1 2.5988(8) . y
N1 C1 1.322(6) . ?
N1 N2 1.352(5) . ?
N2 C3 1.351(6) . ?
N2 C4 1.395(6) . ?
N3 C4 1.327(6) . ?
N3 C7 1.334(5) . ?
N4 C6 1.311(6) . ?
N4 C5 1.319(6) . ?
C1 C2 1.391(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.380(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.364(7) . ?
C6 Br2 1.880(4) . ?
C7 H7 0.9300 . ?
C13 O13 1.146(6) . ?
C14 O14 1.139(6) . ?
C15 O15 1.114(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
C14 Re1 C13 86.77(19) . . y
C14 Re1 C15 89.93(18) . . y
C13 Re1 C15 91.65(18) . . y
C14 Re1 N1 100.67(16) . . y
C13 Re1 N1 172.34(16) . . y
C15 Re1 N1 90.21(15) . . y
C14 Re1 N3 171.78(15) . . y
C13 Re1 N3 98.43(16) . . y
C15 Re1 N3 96.26(16) . . y
N1 Re1 N3 73.98(14) . . y
C14 Re1 Br1 89.06(13) . . y
C13 Re1 Br1 93.33(13) . . y
C15 Re1 Br1 174.84(12) . . y
N1 Re1 Br1 85.01(9) . . y
N3 Re1 Br1 84.30(9) . . y
C1 N1 N2 105.9(4) . . ?
C1 N1 Re1 138.4(3) . . ?
N2 N1 Re1 115.5(3) . . ?
C3 N2 N1 111.1(4) . . ?
C3 N2 C4 130.8(4) . . ?
N1 N2 C4 118.1(4) . . ?
C4 N3 C7 116.5(4) . . ?
C4 N3 Re1 117.4(3) . . ?
C7 N3 Re1 126.0(3) . . ?
C6 N4 C5 116.7(4) . . ?
N1 C1 C2 110.1(4) . . ?
N1 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
C3 C2 C1 106.4(4) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
N2 C3 C2 106.5(4) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N3 C4 C5 122.4(4) . . ?
N3 C4 N2 114.8(4) . . ?
C5 C4 N2 122.8(4) . . ?
N4 C5 C4 120.5(4) . . ?
N4 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N4 C6 C7 123.8(4) . . ?
N4 C6 Br2 117.9(3) . . ?
C7 C6 Br2 118.2(4) . . ?
N3 C7 C6 120.0(4) . . ?
N3 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O13 C13 Re1 179.4(4) . . ?
O14 C14 Re1 177.9(4) . . ?
O15 C15 Re1 176.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 -0.5(4) . . . . ?
Re1 N1 N2 C3 -176.1(3) . . . . ?
C1 N1 N2 C4 179.8(4) . . . . ?
Re1 N1 N2 C4 4.2(4) . . . . ?
N2 N1 C1 C2 0.2(5) . . . . ?
Re1 N1 C1 C2 174.2(3) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
N1 N2 C3 C2 0.6(5) . . . . ?
C4 N2 C3 C2 -179.7(4) . . . . ?
C1 C2 C3 N2 -0.5(5) . . . . ?
C7 N3 C4 C5 -0.6(6) . . . . ?
Re1 N3 C4 C5 -177.2(3) . . . . ?
C7 N3 C4 N2 179.1(3) . . . . ?
Re1 N3 C4 N2 2.5(5) . . . . ?
C3 N2 C4 N3 176.0(4) . . . . ?
N1 N2 C4 N3 -4.4(5) . . . . ?
C3 N2 C4 C5 -4.4(7) . . . . ?
N1 N2 C4 C5 175.2(4) . . . . ?
C6 N4 C5 C4 -0.6(6) . . . . ?
N3 C4 C5 N4 1.3(7) . . . . ?
N2 C4 C5 N4 -178.4(4) . . . . ?
C5 N4 C6 C7 -0.7(7) . . . . ?
C5 N4 C6 Br2 179.6(3) . . . . ?
C4 N3 C7 C6 -0.7(6) . . . . ?
Re1 N3 C7 C6 175.6(3) . . . . ?
N4 C6 C7 N3 1.4(7) . . . . ?
Br2 C6 C7 N3 -179.0(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
C1 H1 O14 0.93 2.55 3.428(6) 157.8 2_777
C3 H3 Br1 0.93 2.96 3.865(5) 164.5 1_545
C5 H5 Br1 0.93 2.98 3.886(5) 164.0 1_545

_refine_diff_density_max         1.832
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.161


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
_exptl_crystal_preparation       Luminescent
