#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005040
loop_
_publ_author_name
'Chiozzone, Raúl'
'González, Ricardo'
'Kremer, Carlos'
'Cerdá, María Fernanda'
'Armentano, Donatella'
'De Munno, Giovanni'
'Martínez-Lillo, José'
'Faus, Juan'
_publ_section_title
;
 A novel series of rhenium-bipyrimidine complexes: synthesis, crystal
 structure and electrochemical properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              653
_journal_page_last               660
_journal_paper_doi               10.1039/b615136a
_journal_year                    2007
_chemical_formula_sum            'C24 H42 Br4 N5 Re'
_chemical_formula_weight         906.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.227(3)
_cell_length_b                   11.094(2)
_cell_length_c                   18.502(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     3203.8(12)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'R3m/V automatic four-circle diffractometer'
_diffrn_measurement_method       omega/2-theta-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6237
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.802
_exptl_absorpt_correction_T_max  0.1919
_exptl_absorpt_correction_T_min  0.1267
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         5992
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0720P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                4070
_reflns_number_total             5992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615136a.txt
_cod_data_source_block           rebrbpmc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3203.8(11)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7005040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.34169(5) 0.56154(8) 0.74125(4) 0.0669(2) Uani 1 1 d . . .
Br1 Br 0.42226(17) 0.3669(3) 0.77538(16) 0.1012(9) Uani 1 1 d . . .
Br2 Br 0.38223(19) 0.6270(3) 0.87703(13) 0.1066(9) Uani 1 1 d . . .
Br3 Br 0.20446(17) 0.4617(2) 0.74983(15) 0.0870(7) Uani 1 1 d . . .
Br4 Br 0.26567(16) 0.7611(2) 0.70415(14) 0.0860(7) Uani 1 1 d . . .
N1 N 0.4433(11) 0.6433(16) 0.7123(10) 0.072(5) Uani 1 1 d . . .
N2 N 0.3219(11) 0.5244(16) 0.6278(9) 0.070(5) Uani 1 1 d . . .
C1 C 0.5195(18) 0.699(4) 0.7593(16) 0.122(11) Uani 1 1 d . . .
H1A H 0.5300 0.6986 0.8113 0.147 Uiso 1 1 calc R . .
C2 C 0.5761(16) 0.752(2) 0.727(2) 0.105(9) Uani 1 1 d . . .
H2A H 0.6250 0.7915 0.7549 0.126 Uiso 1 1 calc R . .
C3 C 0.557(2) 0.745(3) 0.649(2) 0.121(12) Uani 1 1 d . . .
H3A H 0.5972 0.7744 0.6265 0.145 Uiso 1 1 calc R . .
C4 C 0.4394(12) 0.6509(19) 0.6398(12) 0.068(6) Uani 1 1 d . . .
C5 C 0.3691(15) 0.582(2) 0.5912(11) 0.073(6) Uani 1 1 d . . .
N3 N 0.4926(15) 0.704(2) 0.6083(12) 0.090(6) Uani 1 1 d . . .
N4 N 0.3564(12) 0.5771(19) 0.5163(9) 0.080(5) Uani 1 1 d . . .
C6 C 0.2644(14) 0.443(2) 0.5848(11) 0.085(7) Uani 1 1 d . . .
H6A H 0.2352 0.3905 0.6083 0.102 Uiso 1 1 calc R . .
C7 C 0.2497(14) 0.438(3) 0.5092(14) 0.098(8) Uani 1 1 d . . .
H7A H 0.2060 0.3893 0.4809 0.117 Uiso 1 1 calc R . .
C8 C 0.2976(15) 0.502(2) 0.4757(12) 0.076(6) Uani 1 1 d . . .
H8A H 0.2903 0.4938 0.4243 0.091 Uiso 1 1 calc R . .
Re2 Re 0.85407(5) 0.91831(7) 0.76671(4) 0.0580(2) Uani 1 1 d . . .
Br5 Br 0.80734(14) 0.7911(2) 0.86124(11) 0.0774(6) Uani 1 1 d . . .
Br6 Br 0.71701(14) 1.0383(2) 0.73551(12) 0.0793(6) Uani 1 1 d . . .
Br7 Br 0.79178(15) 0.7611(2) 0.66687(11) 0.0751(6) Uani 1 1 d . . .
Br8 Br 0.91055(15) 1.0324(2) 0.67249(12) 0.0792(6) Uani 1 1 d . . .
N5 N 0.9176(11) 1.0296(19) 0.8542(9) 0.075(5) Uani 1 1 d . . .
N6 N 0.9767(11) 0.8437(17) 0.8040(10) 0.074(5) Uani 1 1 d . . .
C9 C 0.8887(14) 1.131(2) 0.8759(11) 0.072(5) Uani 1 1 d . . .
H9A H 0.8353 1.1606 0.8492 0.086 Uiso 1 1 calc R . .
C10 C 0.9372(17) 1.195(2) 0.9386(14) 0.096(8) Uani 1 1 d . . .
H10A H 0.9168 1.2673 0.9526 0.115 Uiso 1 1 calc R . .
C11 C 1.0145(15) 1.151(3) 0.9786(13) 0.086(7) Uani 1 1 d . . .
H11A H 1.0466 1.1914 1.0209 0.104 Uiso 1 1 calc R . .
C12 C 0.9982(13) 0.9903(19) 0.8959(11) 0.066(5) Uani 1 1 d . . .
N7 N 1.0441(11) 1.047(2) 0.9559(11) 0.093(6) Uani 1 1 d . . .
N8 N 1.1084(13) 0.846(2) 0.8957(13) 0.097(6) Uani 1 1 d . . .
C13 C 1.0290(13) 0.883(2) 0.8675(10) 0.065(5) Uani 1 1 d . . .
C14 C 1.1359(16) 0.757(3) 0.8591(18) 0.095(8) Uani 1 1 d . . .
H14A H 1.1905 0.7258 0.8793 0.114 Uiso 1 1 calc R . .
C15 C 1.0874(15) 0.712(2) 0.7948(17) 0.092(7) Uani 1 1 d . . .
H15A H 1.1085 0.6506 0.7704 0.110 Uiso 1 1 calc R . .
C16 C 1.0063(15) 0.756(2) 0.7649(13) 0.082(7) Uani 1 1 d . . .
H16A H 0.9721 0.7266 0.7193 0.099 Uiso 1 1 calc R . .
N9 N 0.3125(13) 0.1012(18) 0.9194(10) 0.091(6) Uani 1 1 d . . .
C17 C 0.2975(18) 0.025(3) 0.9857(15) 0.114(9) Uani 1 1 d . . .
H17A H 0.2380 0.0344 0.9854 0.137 Uiso 1 1 calc R . .
H17B H 0.3060 -0.0591 0.9756 0.137 Uiso 1 1 calc R . .
C18 C 0.349(2) 0.051(6) 1.0593(18) 0.19(2) Uani 1 1 d . . .
H18A H 0.3458 0.1370 1.0690 0.228 Uiso 1 1 calc R . .
H18B H 0.4082 0.0318 1.0629 0.228 Uiso 1 1 calc R . .
C19 C 0.318(3) -0.023(6) 1.121(2) 0.19(2) Uani 1 1 d . . .
H19A H 0.3576 -0.0087 1.1704 0.226 Uiso 1 1 calc R . .
H19B H 0.2619 0.0040 1.1222 0.226 Uiso 1 1 calc R . .
C20 C 0.316(4) -0.150(5) 1.104(3) 0.22(2) Uani 1 1 d . . .
H20A H 0.2952 -0.1940 1.1398 0.331 Uiso 1 1 calc R . .
H20B H 0.3729 -0.1773 1.1057 0.331 Uiso 1 1 calc R . .
H20C H 0.2789 -0.1634 1.0543 0.331 Uiso 1 1 calc R . .
C21 C 0.3988 0.0720 0.8881 0.050 Uiso 1 1 d . . .
H21A H 0.3842 0.0866 0.8344 0.060 Uiso 1 1 calc R . .
H21B H 0.4447 0.1268 0.9121 0.060 Uiso 1 1 calc R . .
C22 C 0.4250 -0.0356 0.9012 0.050 Uiso 1 1 d . . .
H22A H 0.3943 -0.0862 0.8598 0.060 Uiso 1 1 calc R . .
H22B H 0.4113 -0.0636 0.9462 0.060 Uiso 1 1 calc R . .
C23 C 0.5294 -0.0522 0.9126 0.050 Uiso 1 1 d . . .
H23A H 0.5588 -0.0360 0.9648 0.060 Uiso 1 1 calc R . .
H23B H 0.5402 -0.1358 0.9028 0.060 Uiso 1 1 calc R . .
C24 C 0.5615 0.0124 0.8727 0.050 Uiso 1 1 d . . .
H24A H 0.6217 -0.0041 0.8836 0.075 Uiso 1 1 calc R . .
H24B H 0.5531 0.0957 0.8829 0.075 Uiso 1 1 calc R . .
H24C H 0.5345 -0.0044 0.8207 0.075 Uiso 1 1 calc R . .
C25 C 0.2419(13) 0.047(2) 0.8538(11) 0.090(7) Uani 1 1 d . . .
H25A H 0.1870 0.0544 0.8647 0.108 Uiso 1 1 calc R . .
H25B H 0.2533 -0.0381 0.8493 0.108 Uiso 1 1 calc R . .
C26 C 0.2371(17) 0.111(2) 0.7772(15) 0.104(8) Uani 1 1 d . . .
H26A H 0.2372 0.1979 0.7835 0.124 Uiso 1 1 calc R . .
H26B H 0.2862 0.0890 0.7597 0.124 Uiso 1 1 calc R . .
C27 C 0.1586(18) 0.073(3) 0.7234(16) 0.123(10) Uani 1 1 d . . .
H27A H 0.1109 0.0912 0.7438 0.147 Uiso 1 1 calc R . .
H27B H 0.1604 -0.0139 0.7178 0.147 Uiso 1 1 calc R . .
C28 C 0.141(2) 0.129(4) 0.647(2) 0.180(19) Uani 1 1 d . . .
H28A H 0.0883 0.0991 0.6158 0.270 Uiso 1 1 calc R . .
H28B H 0.1871 0.1092 0.6257 0.270 Uiso 1 1 calc R . .
H28C H 0.1381 0.2150 0.6519 0.270 Uiso 1 1 calc R . .
C29 C 0.3044(16) 0.233(3) 0.9311(14) 0.099(8) Uani 1 1 d . . .
H29A H 0.3456 0.2556 0.9779 0.119 Uiso 1 1 calc R . .
H29B H 0.3201 0.2757 0.8909 0.119 Uiso 1 1 calc R . .
C30 C 0.219(2) 0.276(3) 0.9336(15) 0.122(10) Uani 1 1 d . . .
H30A H 0.1982 0.2278 0.9690 0.147 Uiso 1 1 calc R . .
H30B H 0.1780 0.2679 0.8844 0.147 Uiso 1 1 calc R . .
C31 C 0.2256(17) 0.408(3) 0.9579(15) 0.105(8) Uani 1 1 d . . .
H31A H 0.2589 0.4152 1.0100 0.126 Uiso 1 1 calc R . .
H31B H 0.2541 0.4545 0.9273 0.126 Uiso 1 1 calc R . .
C32 C 0.141(2) 0.454(4) 0.9489(17) 0.177(19) Uani 1 1 d . . .
H32A H 0.1436 0.5366 0.9650 0.265 Uiso 1 1 calc R . .
H32B H 0.1125 0.4069 0.9787 0.265 Uiso 1 1 calc R . .
H32C H 0.1087 0.4490 0.8970 0.265 Uiso 1 1 calc R . .
N10 N 0.7818(10) 0.3910(14) 0.5739(8) 0.064(4) Uani 1 1 d . . .
C33 C 0.8496(13) 0.4437(16) 0.6393(10) 0.067(5) Uani 1 1 d . . .
H33A H 0.8222 0.5029 0.6637 0.081 Uiso 1 1 calc R . .
H33B H 0.8906 0.4865 0.6193 0.081 Uiso 1 1 calc R . .
C34 C 0.8990(16) 0.357(2) 0.6992(14) 0.092(7) Uani 1 1 d . . .
H34A H 0.8580 0.3072 0.7151 0.111 Uiso 1 1 calc R . .
H34B H 0.9324 0.3040 0.6764 0.111 Uiso 1 1 calc R . .
C35 C 0.9570(18) 0.412(3) 0.7663(16) 0.119(10) Uani 1 1 d . . .
H35A H 0.9957 0.4674 0.7514 0.143 Uiso 1 1 calc R . .
H35B H 0.9911 0.3500 0.7976 0.143 Uiso 1 1 calc R . .
C36 C 0.905(2) 0.480(3) 0.8109(16) 0.136(13) Uani 1 1 d . . .
H36A H 0.9438 0.5177 0.8538 0.204 Uiso 1 1 calc R . .
H36B H 0.8690 0.4243 0.8275 0.204 Uiso 1 1 calc R . .
H36C H 0.8709 0.5403 0.7796 0.204 Uiso 1 1 calc R . .
C37 C 0.7455(16) 0.494(2) 0.5205(14) 0.086(7) Uani 1 1 d . . .
H37A H 0.7914 0.5262 0.5020 0.103 Uiso 1 1 calc R . .
H37B H 0.7274 0.5569 0.5490 0.103 Uiso 1 1 calc R . .
C38 C 0.6706(19) 0.463(2) 0.4531(14) 0.101(8) Uani 1 1 d . . .
H38A H 0.6897 0.4093 0.4198 0.121 Uiso 1 1 calc R . .
H38B H 0.6264 0.4225 0.4700 0.121 Uiso 1 1 calc R . .
C39 C 0.6343(18) 0.576(3) 0.4113(17) 0.122(10) Uani 1 1 d . . .
H39A H 0.6783 0.6129 0.3923 0.146 Uiso 1 1 calc R . .
H39B H 0.6203 0.6317 0.4464 0.146 Uiso 1 1 calc R . .
C40 C 0.5535(18) 0.557(4) 0.3448(16) 0.150(13) Uani 1 1 d . . .
H40A H 0.5353 0.6327 0.3210 0.225 Uiso 1 1 calc R . .
H40B H 0.5085 0.5233 0.3631 0.225 Uiso 1 1 calc R . .
H40C H 0.5666 0.5024 0.3091 0.225 Uiso 1 1 calc R . .
C41 C 0.8187(12) 0.2939(19) 0.5352(11) 0.065(5) Uani 1 1 d . . .
H41A H 0.8374 0.2286 0.5708 0.078 Uiso 1 1 calc R . .
H41B H 0.7727 0.2628 0.4943 0.078 Uiso 1 1 calc R . .
C42 C 0.8912(17) 0.325(3) 0.5042(14) 0.102(8) Uani 1 1 d . . .
H42A H 0.8713 0.3832 0.4641 0.123 Uiso 1 1 calc R . .
H42B H 0.9355 0.3637 0.5434 0.123 Uiso 1 1 calc R . .
C43 C 0.9292(15) 0.222(3) 0.4747(14) 0.106(9) Uani 1 1 d . . .
H43A H 0.9453 0.1629 0.5150 0.127 Uiso 1 1 calc R . .
H43B H 0.8837 0.1853 0.4355 0.127 Uiso 1 1 calc R . .
C44 C 0.999(2) 0.235(5) 0.446(2) 0.19(2) Uani 1 1 d . . .
H44A H 1.0139 0.1582 0.4292 0.280 Uiso 1 1 calc R . .
H44B H 1.0466 0.2662 0.4842 0.280 Uiso 1 1 calc R . .
H44C H 0.9845 0.2899 0.4042 0.280 Uiso 1 1 calc R . .
C45 C 0.7100(12) 0.3331(19) 0.5999(11) 0.068(5) Uani 1 1 d . . .
H45A H 0.6665 0.3049 0.5560 0.082 Uiso 1 1 calc R . .
H45B H 0.7328 0.2631 0.6301 0.082 Uiso 1 1 calc R . .
C46 C 0.6679(16) 0.413(3) 0.6446(14) 0.106(8) Uani 1 1 d . . .
H46A H 0.6543 0.4905 0.6197 0.127 Uiso 1 1 calc R . .
H46B H 0.7065 0.4270 0.6941 0.127 Uiso 1 1 calc R . .
C47 C 0.5816(19) 0.350(3) 0.6523(16) 0.119(11) Uani 1 1 d . . .
H47A H 0.5960 0.2700 0.6734 0.142 Uiso 1 1 calc R . .
H47B H 0.5598 0.3958 0.6877 0.142 Uiso 1 1 calc R . .
C48 C 0.5155(16) 0.339(3) 0.5846(17) 0.126(11) Uani 1 1 d . . .
H48A H 0.4675 0.2976 0.5944 0.188 Uiso 1 1 calc R . .
H48B H 0.5360 0.2932 0.5489 0.188 Uiso 1 1 calc R . .
H48C H 0.4980 0.4172 0.5647 0.188 Uiso 1 1 calc R . .
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'
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'
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
N1 Re1 N2 74.9(7) . . ?
N1 Re1 Br1 92.6(5) . . ?
N2 Re1 Br1 90.5(5) . . ?
N1 Re1 Br2 97.0(5) . . ?
N2 Re1 Br2 171.8(5) . . ?
Br1 Re1 Br2 91.21(11) . . ?
N1 Re1 Br3 169.1(5) . . ?
N2 Re1 Br3 94.7(5) . . ?
Br1 Re1 Br3 90.82(9) . . ?
Br2 Re1 Br3 93.32(10) . . ?
N1 Re1 Br4 84.9(5) . . ?
N2 Re1 Br4 88.3(5) . . ?
Br1 Re1 Br4 177.39(9) . . ?
Br2 Re1 Br4 89.61(10) . . ?
Br3 Re1 Br4 91.61(9) . . ?
C4 N1 C1 112(2) . . ?
C4 N1 Re1 117.8(14) . . ?
C1 N1 Re1 130.0(18) . . ?
C5 N2 C6 114.7(17) . . ?
C5 N2 Re1 118.1(15) . . ?
C6 N2 Re1 127.2(14) . . ?
C2 C1 N1 119(3) . . ?
C1 C2 C3 116(3) . . ?
N3 C3 C2 126(3) . . ?
N3 C4 N1 129(2) . . ?
N3 C4 C5 117(2) . . ?
N1 C4 C5 113.8(18) . . ?
N2 C5 N4 124(2) . . ?
N2 C5 C4 113.8(17) . . ?
N4 C5 C4 122.1(19) . . ?
C3 N3 C4 117(3) . . ?
C8 N4 C5 119.3(19) . . ?
C7 C6 N2 122(2) . . ?
C8 C7 C6 120(2) . . ?
C7 C8 N4 120(2) . . ?
N5 Re2 N6 75.7(8) . . ?
N5 Re2 Br6 94.8(5) . . ?
N6 Re2 Br6 170.3(5) . . ?
N5 Re2 Br5 88.4(5) . . ?
N6 Re2 Br5 89.4(5) . . ?
Br6 Re2 Br5 92.32(8) . . ?
N5 Re2 Br8 92.5(5) . . ?
N6 Re2 Br8 86.2(5) . . ?
Br6 Re2 Br8 92.37(8) . . ?
Br5 Re2 Br8 175.14(9) . . ?
N5 Re2 Br7 172.3(6) . . ?
N6 Re2 Br7 97.0(5) . . ?
Br6 Re2 Br7 92.60(8) . . ?
Br5 Re2 Br7 89.12(8) . . ?
Br8 Re2 Br7 89.40(8) . . ?
C9 N5 C12 117.1(18) . . ?
C9 N5 Re2 127.0(15) . . ?
C12 N5 Re2 115.9(15) . . ?
C13 N6 C16 117.8(18) . . ?
C13 N6 Re2 119.2(14) . . ?
C16 N6 Re2 123.0(15) . . ?
N5 C9 C10 121(2) . . ?
C11 C10 C9 120(2) . . ?
C10 C11 N7 119(2) . . ?
N7 C12 N5 123(2) . . ?
N7 C12 C13 122(2) . . ?
N5 C12 C13 115.0(18) . . ?
C12 N7 C11 120(2) . . ?
C13 N8 C14 117(2) . . ?
N8 C13 N6 125(2) . . ?
N8 C13 C12 120(2) . . ?
N6 C13 C12 113.0(18) . . ?
C15 C14 N8 122(2) . . ?
C14 C15 C16 120(3) . . ?
C15 C16 N6 118(2) . . ?
C29 N9 C25 115(2) . . ?
C29 N9 C17 112(2) . . ?
C25 N9 C17 99.5(17) . . ?
C29 N9 C21 110.6(17) . . ?
C25 N9 C21 99.3(14) . . ?
C17 N9 C21 119.2(17) . . ?
C18 C17 N9 118(3) . . ?
C17 C18 C19 111(4) . . ?
C20 C19 C18 110(5) . . ?
C22 C21 N9 112.4(7) . . ?
C21 C22 C23 114.0 . . ?
C24 C23 C22 116.1 . . ?
N9 C25 C26 112.1(19) . . ?
C27 C26 C25 108(2) . . ?
C26 C27 C28 115(3) . . ?
C30 C29 N9 116(3) . . ?
C29 C30 C31 109(3) . . ?
C32 C31 C30 108(3) . . ?
C41 N10 C33 111.1(15) . . ?
C41 N10 C37 111.2(15) . . ?
C33 N10 C37 107.4(16) . . ?
C41 N10 C45 106.7(15) . . ?
C33 N10 C45 111.3(14) . . ?
C37 N10 C45 109.2(17) . . ?
N10 C33 C34 117.5(16) . . ?
C35 C34 C33 116(2) . . ?
C34 C35 C36 110(2) . . ?
N10 C37 C38 117(2) . . ?
C39 C38 C37 111(2) . . ?
C38 C39 C40 115(3) . . ?
C42 C41 N10 118.5(19) . . ?
C43 C42 C41 115(2) . . ?
C44 C43 C42 122(3) . . ?
C46 C45 N10 115.4(18) . . ?
C45 C46 C47 109(2) . . ?
C48 C47 C46 115(2) . . ?
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 N1 2.076(16) . ?
Re1 N2 2.076(16) . ?
Re1 Br1 2.514(3) . ?
Re1 Br2 2.523(3) . ?
Re1 Br3 2.531(3) . ?
Re1 Br4 2.536(3) . ?
N1 C4 1.33(2) . ?
N1 C1 1.44(3) . ?
N2 C5 1.32(2) . ?
N2 C6 1.38(3) . ?
C1 C2 1.36(4) . ?
C2 C3 1.39(4) . ?
C3 N3 1.20(4) . ?
C4 N3 1.30(3) . ?
C4 C5 1.46(3) . ?
C5 N4 1.35(2) . ?
N4 C8 1.34(3) . ?
C6 C7 1.35(3) . ?
C7 C8 1.32(3) . ?
Re2 N5 2.072(17) . ?
Re2 N6 2.090(16) . ?
Re2 Br6 2.519(2) . ?
Re2 Br5 2.520(2) . ?
Re2 Br8 2.521(2) . ?
Re2 Br7 2.540(2) . ?
N5 C9 1.33(3) . ?
N5 C12 1.39(3) . ?
N6 C13 1.32(2) . ?
N6 C16 1.38(3) . ?
C9 C10 1.40(3) . ?
C10 C11 1.36(3) . ?
C11 N7 1.36(3) . ?
C12 N7 1.32(3) . ?
C12 C13 1.45(3) . ?
N8 C13 1.31(3) . ?
N8 C14 1.34(3) . ?
C14 C15 1.33(4) . ?
C15 C16 1.37(3) . ?
N9 C29 1.49(3) . ?
N9 C25 1.55(3) . ?
N9 C17 1.56(3) . ?
N9 C21 1.69(2) . ?
C17 C18 1.42(4) . ?
C18 C19 1.60(6) . ?
C19 C20 1.45(6) . ?
C21 C22 1.2681 . ?
C22 C23 1.6591 . ?
C23 C24 1.2411 . ?
C25 C26 1.57(3) . ?
C26 C27 1.45(3) . ?
C27 C28 1.49(4) . ?
C29 C30 1.49(4) . ?
C30 C31 1.53(5) . ?
C31 C32 1.44(4) . ?
N10 C41 1.51(2) . ?
N10 C33 1.51(2) . ?
N10 C37 1.52(3) . ?
N10 C45 1.52(2) . ?
C33 C34 1.52(3) . ?
C34 C35 1.47(3) . ?
C35 C36 1.53(4) . ?
C37 C38 1.52(4) . ?
C38 C39 1.50(4) . ?
C39 C40 1.55(3) . ?
C41 C42 1.48(3) . ?
C42 C43 1.48(4) . ?
C43 C44 1.38(3) . ?
C45 C46 1.50(3) . ?
C46 C47 1.61(4) . ?
C47 C48 1.41(3) . ?
