# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Hongjie Zhang'
_publ_contact_author_email       HONGJIE@CIAC.JL.CN

_publ_section_title              
;
Novel Re(I) dendrimers: synthesis,
characterization and theoretical studies
;
loop_
_publ_author_name
'Hongjie Zhang.'
'Zhiyong Guo.'
'Xiaona Li.'
'Xiyan Li.'
'Cheng-Ling Pan.'
;
Zhenjun Si
;
'Guo-Hai Xu.'
'Liang Zhou.'

# Attachment 'CCDC_7223141.cif'

data_CCDC_722314
_database_code_depnum_ccdc_archive 'CCDC 722314'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C34 H19 Br N5 O3 Re), 3(C H Cl3)'
_chemical_formula_sum            'C71 H41 Br2 Cl9 N10 O6 Re2'
_chemical_formula_weight         1981.41

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9408(8)
_cell_length_b                   12.7779(9)
_cell_length_c                   13.1483(9)
_cell_angle_alpha                70.5850(10)
_cell_angle_beta                 88.5970(10)
_cell_angle_gamma                79.0500(10)
_cell_volume                     1856.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    215(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_absorpt_coefficient_mu    4.716
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_T_max  0.408
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      215(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9935
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.95
_reflns_number_total             6956
_reflns_number_gt                5570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1617P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6956
_refine_ls_number_parameters     449
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2366
_refine_ls_wR_factor_gt          0.2220
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8619(11) 0.4908(14) 0.4647(12) 0.047(4) Uani 1 1 d . . .
C2 C 0.6817(11) 0.4344(11) 0.5906(12) 0.044(3) Uani 1 1 d . . .
C3 C 0.8943(10) 0.3580(10) 0.6739(11) 0.036(3) Uani 1 1 d . . .
C4 C 0.6355(10) 0.3715(11) 0.3717(10) 0.039(3) Uani 1 1 d . . .
H4 H 0.5914 0.4258 0.3963 0.046 Uiso 1 1 calc R . .
C5 C 0.5912(10) 0.3418(11) 0.2931(11) 0.042(3) Uani 1 1 d . . .
H5 H 0.5181 0.3767 0.2637 0.051 Uiso 1 1 calc R . .
C6 C 0.6543(9) 0.2608(11) 0.2575(10) 0.036(3) Uani 1 1 d . . .
H6 H 0.6227 0.2382 0.2062 0.043 Uiso 1 1 calc R . .
C7 C 0.7640(9) 0.2126(10) 0.2971(9) 0.033(2) Uani 1 1 d . . .
C8 C 0.8064(10) 0.2483(9) 0.3736(9) 0.030(2) Uani 1 1 d . . .
C9 C 0.9202(9) 0.2066(8) 0.4195(9) 0.026(2) Uani 1 1 d . . .
C10 C 1.0576(10) 0.2059(10) 0.5420(10) 0.032(2) Uani 1 1 d . . .
H10 H 1.0793 0.2314 0.5957 0.038 Uiso 1 1 calc R . .
C11 C 1.1381(9) 0.1284(10) 0.5107(9) 0.031(2) Uani 1 1 d . . .
H11 H 1.2116 0.1049 0.5420 0.037 Uiso 1 1 calc R . .
C12 C 1.1071(9) 0.0875(10) 0.4330(9) 0.030(2) Uani 1 1 d . . .
H12 H 1.1587 0.0348 0.4122 0.036 Uiso 1 1 calc R . .
C13 C 0.9979(9) 0.1264(9) 0.3865(9) 0.027(2) Uani 1 1 d . . .
C14 C 0.9519(9) 0.0918(9) 0.3091(9) 0.027(2) Uani 1 1 d . . .
C15 C 0.8396(8) 0.1279(9) 0.2666(9) 0.026(2) Uani 1 1 d . . .
C16 C 0.9126(9) -0.0008(10) 0.2015(10) 0.032(2) Uani 1 1 d . . .
C17 C 0.9292(10) -0.0799(10) 0.1407(9) 0.033(2) Uani 1 1 d . . .
C18 C 0.8363(10) -0.1221(11) 0.1204(10) 0.035(3) Uani 1 1 d . . .
H18 H 0.7669 -0.1041 0.1502 0.042 Uiso 1 1 calc R . .
C19 C 0.8449(11) -0.1900(11) 0.0571(10) 0.040(3) Uani 1 1 d . . .
H19 H 0.7825 -0.2189 0.0452 0.048 Uiso 1 1 calc R . .
C20 C 0.9507(12) -0.2151(11) 0.0102(9) 0.039(3) Uani 1 1 d . . .
C21 C 1.0434(10) -0.1743(10) 0.0315(10) 0.033(2) Uani 1 1 d . . .
H21 H 1.1127 -0.1906 0.0009 0.040 Uiso 1 1 calc R . .
C22 C 1.0334(10) -0.1080(10) 0.0992(10) 0.035(3) Uani 1 1 d . . .
H22 H 1.0968 -0.0833 0.1159 0.042 Uiso 1 1 calc R . .
C23 C 0.8742(11) -0.2668(11) -0.1378(10) 0.039(3) Uani 1 1 d . . .
C24 C 0.7722(14) -0.1982(14) -0.1637(12) 0.056(4) Uani 1 1 d . . .
H24 H 0.7464 -0.1452 -0.1299 0.068 Uiso 1 1 calc R . .
C25 C 0.7039(15) -0.2102(16) -0.2468(14) 0.064(4) Uani 1 1 d . . .
H25 H 0.6341 -0.1612 -0.2695 0.077 Uiso 1 1 calc R . .
C26 C 0.7378(17) -0.2885(17) -0.2911(14) 0.071(5) Uani 1 1 d . . .
H26 H 0.6873 -0.2977 -0.3388 0.085 Uiso 1 1 calc R . .
C27 C 0.8489(16) -0.3610(14) -0.2699(12) 0.060(4) Uani 1 1 d . . .
H27 H 0.8712 -0.4124 -0.3061 0.072 Uiso 1 1 calc R . .
C28 C 0.9262(17) -0.3514(13) -0.1894(11) 0.057(4) Uani 1 1 d . . .
C29 C 1.0306(13) -0.4012(11) -0.1474(10) 0.042(3) Uani 1 1 d . . .
C30 C 1.1113(15) -0.4837(12) -0.1694(11) 0.054(4) Uani 1 1 d . . .
H30 H 1.0974 -0.5106 -0.2245 0.065 Uiso 1 1 calc R . .
C31 C 1.2123(14) -0.5251(13) -0.1084(13) 0.056(4) Uani 1 1 d . . .
H31 H 1.2672 -0.5806 -0.1219 0.067 Uiso 1 1 calc R . .
C32 C 1.2312(12) -0.4830(12) -0.0264(13) 0.050(3) Uani 1 1 d . . .
H32 H 1.3002 -0.5111 0.0133 0.060 Uiso 1 1 calc R . .
C33 C 1.1544(12) -0.4036(11) -0.0015(10) 0.042(3) Uani 1 1 d . . .
H33 H 1.1675 -0.3800 0.0561 0.051 Uiso 1 1 calc R . .
C34 C 1.0532(11) -0.3581(10) -0.0674(9) 0.036(3) Uani 1 1 d . . .
C35 C 0.4862(14) 0.1106(9) 0.6079(11) 0.056(9) Uani 0.50 1 d PD . .
H35 H 0.5570 0.1101 0.6443 0.067 Uiso 0.50 1 calc PR . .
C36 C 0.6396(10) 0.1657(10) 0.9976(8) 0.039(3) Uani 1 1 d D . .
H36 H 0.7052 0.1392 1.0491 0.046 Uiso 1 1 calc R . .
N1 N 0.9510(8) 0.2452(8) 0.4988(8) 0.031(2) Uani 1 1 d . . .
N2 N 0.7410(8) 0.3243(8) 0.4144(8) 0.032(2) Uani 1 1 d . . .
N3 N 0.9965(8) 0.0093(8) 0.2628(8) 0.032(2) Uani 1 1 d . . .
H3 H 1.0655 -0.0284 0.2718 0.038 Uiso 1 1 calc R . .
N4 N 0.8131(8) 0.0721(9) 0.2010(8) 0.034(2) Uani 1 1 d . . .
N5 N 0.9598(9) -0.2777(8) -0.0614(8) 0.038(2) Uani 1 1 d . . .
O1 O 0.8790(9) 0.5752(9) 0.4169(9) 0.053(3) Uani 1 1 d . . .
O2 O 0.6048(9) 0.4832(10) 0.6180(10) 0.069(3) Uani 1 1 d . . .
O3 O 0.9407(9) 0.3663(8) 0.7454(8) 0.050(2) Uani 1 1 d . . .
Br1 Br 0.75320(10) 0.16121(11) 0.66182(11) 0.0407(3) Uani 1 1 d . . .
Re1 Re 0.81556(4) 0.35156(4) 0.55000(4) 0.0310(2) Uani 1 1 d . . .
Cl1 Cl 0.4070(7) 0.0403(7) 0.7073(6) 0.0579(18) Uiso 0.50 1 d PD . .
Cl2 Cl 0.5285(11) 0.0605(13) 0.5047(9) 0.112(4) Uani 0.50 1 d PD . .
Cl3 Cl 0.4265(8) 0.2498(7) 0.5486(7) 0.071(2) Uani 0.50 1 d PD . .
Cl4 Cl 0.6353(18) 0.2869(13) 0.8873(13) 0.298(9) Uiso 1 1 d D . .
Cl5 Cl 0.6047(19) 0.0784(15) 0.9375(16) 0.315(10) Uiso 1 1 d D . .
Cl6 Cl 0.5046(13) 0.2157(17) 1.0389(17) 0.336(11) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.031(6) 0.070(11) 0.051(8) -0.046(8) -0.006(6) 0.012(6)
C2 0.032(6) 0.037(7) 0.061(8) -0.016(6) 0.009(6) -0.002(5)
C3 0.037(6) 0.024(6) 0.052(7) -0.020(5) 0.014(6) -0.005(5)
C4 0.027(6) 0.042(7) 0.045(7) -0.018(6) 0.003(5) 0.002(5)
C5 0.025(6) 0.044(7) 0.061(8) -0.025(6) -0.001(5) -0.001(5)
C6 0.023(5) 0.044(7) 0.041(6) -0.017(6) -0.003(5) -0.006(5)
C7 0.029(6) 0.034(6) 0.031(6) -0.008(5) 0.006(5) -0.005(5)
C8 0.033(6) 0.023(5) 0.036(6) -0.014(5) 0.007(5) -0.005(4)
C9 0.027(5) 0.018(5) 0.035(6) -0.012(4) 0.002(4) -0.003(4)
C10 0.033(6) 0.030(6) 0.039(6) -0.018(5) -0.004(5) -0.009(5)
C11 0.021(5) 0.031(6) 0.042(6) -0.017(5) 0.003(4) -0.002(4)
C12 0.028(5) 0.032(6) 0.042(6) -0.028(5) 0.008(5) -0.007(4)
C13 0.029(5) 0.023(5) 0.032(6) -0.017(5) 0.007(4) -0.002(4)
C14 0.028(5) 0.025(5) 0.033(6) -0.014(5) 0.008(4) -0.007(4)
C15 0.022(5) 0.024(5) 0.030(5) -0.009(4) 0.004(4) -0.003(4)
C16 0.025(5) 0.039(6) 0.042(6) -0.027(5) 0.007(5) -0.009(5)
C17 0.038(6) 0.029(6) 0.034(6) -0.018(5) 0.009(5) -0.002(5)
C18 0.029(6) 0.044(7) 0.040(6) -0.023(6) 0.006(5) -0.008(5)
C19 0.035(6) 0.048(7) 0.051(7) -0.035(6) 0.015(5) -0.012(5)
C20 0.059(8) 0.043(7) 0.022(5) -0.017(5) 0.013(5) -0.017(6)
C21 0.030(6) 0.037(6) 0.040(6) -0.024(5) 0.008(5) -0.006(5)
C22 0.031(6) 0.039(7) 0.038(6) -0.018(5) 0.003(5) -0.006(5)
C23 0.051(8) 0.042(7) 0.036(6) -0.026(6) 0.011(6) -0.016(6)
C24 0.069(10) 0.057(9) 0.053(9) -0.031(8) 0.001(7) -0.015(8)
C25 0.061(10) 0.074(11) 0.066(10) -0.030(9) 0.004(8) -0.020(8)
C26 0.087(13) 0.081(13) 0.059(10) -0.025(9) 0.002(9) -0.052(11)
C27 0.090(12) 0.061(10) 0.046(8) -0.029(8) -0.004(8) -0.034(9)
C28 0.107(14) 0.046(8) 0.037(7) -0.028(7) 0.021(8) -0.035(9)
C29 0.058(8) 0.037(7) 0.038(7) -0.014(6) 0.008(6) -0.021(6)
C30 0.088(12) 0.050(8) 0.046(8) -0.035(7) 0.037(8) -0.033(8)
C31 0.066(10) 0.046(8) 0.074(10) -0.041(8) 0.029(8) -0.020(7)
C32 0.047(8) 0.042(8) 0.066(9) -0.033(7) 0.008(7) 0.003(6)
C33 0.055(8) 0.040(7) 0.041(7) -0.022(6) 0.022(6) -0.018(6)
C34 0.046(7) 0.036(6) 0.035(6) -0.019(5) 0.017(5) -0.020(5)
C35 0.034(13) 0.050(17) 0.065(18) 0.017(14) -0.010(13) -0.032(12)
C36 0.045(7) 0.058(8) 0.022(5) -0.014(5) 0.011(5) -0.032(6)
N1 0.023(4) 0.028(5) 0.047(6) -0.022(4) 0.005(4) -0.005(4)
N2 0.023(4) 0.030(5) 0.044(6) -0.017(4) 0.001(4) -0.001(4)
N3 0.030(5) 0.038(5) 0.034(5) -0.022(4) 0.005(4) -0.003(4)
N4 0.036(5) 0.041(6) 0.033(5) -0.021(4) 0.010(4) -0.014(4)
N5 0.055(6) 0.032(5) 0.038(5) -0.024(5) 0.009(5) -0.014(5)
O1 0.056(6) 0.038(6) 0.072(7) -0.022(5) 0.013(5) -0.019(5)
O2 0.051(6) 0.066(7) 0.086(8) -0.038(6) 0.019(6) 0.016(5)
O3 0.064(6) 0.053(6) 0.052(5) -0.034(5) 0.002(5) -0.027(5)
Br1 0.0297(6) 0.0353(7) 0.0600(8) -0.0207(6) 0.0011(5) -0.0043(5)
Re1 0.0270(3) 0.0281(3) 0.0443(3) -0.0228(2) 0.00520(19) -0.00185(18)
Cl2 0.110(9) 0.169(13) 0.065(6) -0.046(7) 0.038(6) -0.035(8)
Cl3 0.075(5) 0.050(4) 0.073(5) 0.002(4) -0.041(4) -0.016(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.106(18) . ?
C1 Re1 1.936(18) . ?
C2 O2 1.131(16) . ?
C2 Re1 1.910(13) . ?
C3 O3 1.148(16) . ?
C3 Re1 1.933(14) . ?
C4 N2 1.336(15) . ?
C4 C5 1.362(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(16) . ?
C7 C15 1.430(15) . ?
C8 N2 1.371(14) . ?
C8 C9 1.430(15) . ?
C9 N1 1.377(14) . ?
C9 C13 1.418(14) . ?
C10 N1 1.341(15) . ?
C10 C11 1.401(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(15) . ?
C14 C15 1.397(15) . ?
C14 N3 1.401(14) . ?
C15 N4 1.365(14) . ?
C16 N3 1.353(14) . ?
C16 N4 1.362(15) . ?
C16 C17 1.467(15) . ?
C17 C22 1.379(16) . ?
C17 C18 1.389(16) . ?
C18 C19 1.379(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.420(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(17) . ?
C20 N5 1.414(14) . ?
C21 C22 1.408(16) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.34(2) . ?
C23 N5 1.406(17) . ?
C23 C28 1.493(18) . ?
C24 C25 1.44(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.32(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.44(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.47(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.33(2) . ?
C29 C30 1.39(2) . ?
C29 C34 1.393(17) . ?
C30 C31 1.38(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.40(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.353(18) . ?
C32 H32 0.9300 . ?
C33 C34 1.413(19) . ?
C33 H33 0.9300 . ?
C34 N5 1.386(16) . ?
C35 Cl1 1.701(9) . ?
C35 Cl3 1.704(10) . ?
C35 Cl2 1.711(10) . ?
C35 H35 0.9800 . ?
C36 Cl5 1.680(9) . ?
C36 Cl4 1.727(9) . ?
C36 Cl6 1.761(9) . ?
C36 H36 0.9800 . ?
N1 Re1 2.154(9) . ?
N2 Re1 2.168(10) . ?
N3 H3 0.8600 . ?
Br1 Re1 2.6248(14) . ?
Cl2 Cl2 1.84(3) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 173.8(11) . . ?
O2 C2 Re1 177.3(14) . . ?
O3 C3 Re1 177.3(11) . . ?
N2 C4 C5 121.5(11) . . ?
N2 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 120.0(11) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.3(11) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 117.5(11) . . ?
C6 C7 C15 126.2(11) . . ?
C8 C7 C15 116.2(10) . . ?
N2 C8 C7 122.3(10) . . ?
N2 C8 C9 114.7(10) . . ?
C7 C8 C9 123.0(10) . . ?
N1 C9 C13 121.0(10) . . ?
N1 C9 C8 117.6(9) . . ?
C13 C9 C8 121.4(10) . . ?
N1 C10 C11 123.5(10) . . ?
N1 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C12 C11 C10 119.3(10) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 118.7(10) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 126.1(9) . . ?
C12 C13 C9 119.9(9) . . ?
C14 C13 C9 114.0(10) . . ?
C15 C14 C13 125.4(10) . . ?
C15 C14 N3 102.7(9) . . ?
C13 C14 N3 131.6(10) . . ?
N4 C15 C14 113.6(9) . . ?
N4 C15 C7 126.6(10) . . ?
C14 C15 C7 119.7(10) . . ?
N3 C16 N4 112.4(10) . . ?
N3 C16 C17 123.1(10) . . ?
N4 C16 C17 124.5(10) . . ?
C22 C17 C18 120.0(10) . . ?
C22 C17 C16 121.1(11) . . ?
C18 C17 C16 118.8(10) . . ?
C19 C18 C17 121.4(11) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 118.9(11) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 N5 120.1(11) . . ?
C21 C20 C19 119.7(10) . . ?
N5 C20 C19 120.1(11) . . ?
C20 C21 C22 120.4(10) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 119.6(11) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 N5 131.2(12) . . ?
C24 C23 C28 126.3(13) . . ?
N5 C23 C28 102.5(12) . . ?
C23 C24 C25 116.8(14) . . ?
C23 C24 H24 121.6 . . ?
C25 C24 H24 121.6 . . ?
C26 C25 C24 121.7(18) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 123.6(16) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C26 C27 C28 118.3(15) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C29 C28 C27 136.6(14) . . ?
C29 C28 C23 110.4(12) . . ?
C27 C28 C23 113.0(16) . . ?
C28 C29 C30 131.4(13) . . ?
C28 C29 C34 108.2(13) . . ?
C30 C29 C34 120.4(14) . . ?
C31 C30 C29 119.1(13) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 119.3(13) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 123.5(15) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C32 C33 C34 116.8(12) . . ?
C32 C33 H33 121.6 . . ?
C34 C33 H33 121.6 . . ?
N5 C34 C29 109.1(12) . . ?
N5 C34 C33 130.0(11) . . ?
C29 C34 C33 120.7(12) . . ?
Cl1 C35 Cl3 113.2(8) . . ?
Cl1 C35 Cl2 120.5(9) . . ?
Cl3 C35 Cl2 106.1(10) . . ?
Cl1 C35 H35 105.3 . . ?
Cl3 C35 H35 105.3 . . ?
Cl2 C35 H35 105.3 . . ?
Cl5 C36 Cl4 100.4(9) . . ?
Cl5 C36 Cl6 100.2(9) . . ?
Cl4 C36 Cl6 93.1(8) . . ?
Cl5 C36 H36 119.4 . . ?
Cl4 C36 H36 119.4 . . ?
Cl6 C36 H36 119.4 . . ?
C10 N1 C9 117.6(9) . . ?
C10 N1 Re1 126.9(8) . . ?
C9 N1 Re1 115.3(7) . . ?
C4 N2 C8 118.2(10) . . ?
C4 N2 Re1 125.2(8) . . ?
C8 N2 Re1 116.5(7) . . ?
C16 N3 C14 108.2(9) . . ?
C16 N3 H3 125.9 . . ?
C14 N3 H3 125.9 . . ?
C16 N4 C15 103.0(9) . . ?
C34 N5 C23 109.8(10) . . ?
C34 N5 C20 125.7(11) . . ?
C23 N5 C20 124.5(11) . . ?
C2 Re1 C3 87.6(6) . . ?
C2 Re1 C1 90.9(5) . . ?
C3 Re1 C1 88.5(5) . . ?
C2 Re1 N1 172.2(5) . . ?
C3 Re1 N1 98.4(4) . . ?
C1 Re1 N1 94.3(4) . . ?
C2 Re1 N2 98.3(5) . . ?
C3 Re1 N2 173.0(4) . . ?
C1 Re1 N2 95.1(4) . . ?
N1 Re1 N2 75.3(3) . . ?
C2 Re1 Br1 89.9(4) . . ?
C3 Re1 Br1 92.5(3) . . ?
C1 Re1 Br1 178.7(4) . . ?
N1 Re1 Br1 84.8(2) . . ?
N2 Re1 Br1 83.7(3) . . ?
C35 Cl2 Cl2 118.2(10) . 2_656 ?

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
N2 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C5 C6 C7 C8 0.6(18) . . . . ?
C5 C6 C7 C15 -179.5(12) . . . . ?
C6 C7 C8 N2 3.6(17) . . . . ?
C15 C7 C8 N2 -176.3(10) . . . . ?
C6 C7 C8 C9 -178.6(10) . . . . ?
C15 C7 C8 C9 1.5(16) . . . . ?
N2 C8 C9 N1 0.7(15) . . . . ?
C7 C8 C9 N1 -177.2(10) . . . . ?
N2 C8 C9 C13 179.3(10) . . . . ?
C7 C8 C9 C13 1.3(17) . . . . ?
N1 C10 C11 C12 -1.4(18) . . . . ?
C10 C11 C12 C13 1.5(17) . . . . ?
C11 C12 C13 C14 -178.2(11) . . . . ?
C11 C12 C13 C9 -0.2(16) . . . . ?
N1 C9 C13 C12 -1.2(16) . . . . ?
C8 C9 C13 C12 -179.7(10) . . . . ?
N1 C9 C13 C14 177.1(9) . . . . ?
C8 C9 C13 C14 -1.5(15) . . . . ?
C12 C13 C14 C15 176.8(11) . . . . ?
C9 C13 C14 C15 -1.3(16) . . . . ?
C12 C13 C14 N3 3.7(19) . . . . ?
C9 C13 C14 N3 -174.4(11) . . . . ?
C13 C14 C15 N4 -173.3(10) . . . . ?
N3 C14 C15 N4 1.4(12) . . . . ?
C13 C14 C15 C7 4.2(17) . . . . ?
N3 C14 C15 C7 178.9(9) . . . . ?
C6 C7 C15 N4 -6.9(19) . . . . ?
C8 C7 C15 N4 173.1(10) . . . . ?
C6 C7 C15 C14 176.0(11) . . . . ?
C8 C7 C15 C14 -4.1(15) . . . . ?
N3 C16 C17 C22 -31.4(18) . . . . ?
N4 C16 C17 C22 146.9(12) . . . . ?
N3 C16 C17 C18 151.9(12) . . . . ?
N4 C16 C17 C18 -29.8(18) . . . . ?
C22 C17 C18 C19 -1.5(19) . . . . ?
C16 C17 C18 C19 175.2(12) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C21 2.0(19) . . . . ?
C18 C19 C20 N5 -175.4(12) . . . . ?
N5 C20 C21 C22 177.4(11) . . . . ?
C19 C20 C21 C22 0.0(19) . . . . ?
C18 C17 C22 C21 3.5(18) . . . . ?
C16 C17 C22 C21 -173.1(11) . . . . ?
C20 C21 C22 C17 -2.7(19) . . . . ?
N5 C23 C24 C25 -179.4(13) . . . . ?
C28 C23 C24 C25 3(2) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C27 -6(3) . . . . ?
C25 C26 C27 C28 4(2) . . . . ?
C26 C27 C28 C29 179.2(16) . . . . ?
C26 C27 C28 C23 1.6(19) . . . . ?
C24 C23 C28 C29 177.0(14) . . . . ?
N5 C23 C28 C29 -1.5(14) . . . . ?
C24 C23 C28 C27 -5(2) . . . . ?
N5 C23 C28 C27 176.7(11) . . . . ?
C27 C28 C29 C30 3(3) . . . . ?
C23 C28 C29 C30 -179.6(13) . . . . ?
C27 C28 C29 C34 -176.1(16) . . . . ?
C23 C28 C29 C34 1.6(15) . . . . ?
C28 C29 C30 C31 -176.4(14) . . . . ?
C34 C29 C30 C31 2.2(19) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C34 -4(2) . . . . ?
C28 C29 C34 N5 -1.0(14) . . . . ?
C30 C29 C34 N5 -180.0(11) . . . . ?
C28 C29 C34 C33 174.0(11) . . . . ?
C30 C29 C34 C33 -5.0(18) . . . . ?
C32 C33 C34 N5 179.3(13) . . . . ?
C32 C33 C34 C29 5.5(18) . . . . ?
C11 C10 N1 C9 0.0(17) . . . . ?
C11 C10 N1 Re1 173.9(8) . . . . ?
C13 C9 N1 C10 1.2(15) . . . . ?
C8 C9 N1 C10 179.8(10) . . . . ?
C13 C9 N1 Re1 -173.3(8) . . . . ?
C8 C9 N1 Re1 5.3(12) . . . . ?
C5 C4 N2 C8 2.9(18) . . . . ?
C5 C4 N2 Re1 -173.7(9) . . . . ?
C7 C8 N2 C4 -5.3(16) . . . . ?
C9 C8 N2 C4 176.7(10) . . . . ?
C7 C8 N2 Re1 171.6(8) . . . . ?
C9 C8 N2 Re1 -6.4(12) . . . . ?
N4 C16 N3 C14 1.5(13) . . . . ?
C17 C16 N3 C14 179.9(10) . . . . ?
C15 C14 N3 C16 -1.7(12) . . . . ?
C13 C14 N3 C16 172.6(11) . . . . ?
N3 C16 N4 C15 -0.5(13) . . . . ?
C17 C16 N4 C15 -179.0(11) . . . . ?
C14 C15 N4 C16 -0.6(12) . . . . ?
C7 C15 N4 C16 -177.9(11) . . . . ?
C29 C34 N5 C23 0.0(13) . . . . ?
C33 C34 N5 C23 -174.4(11) . . . . ?
C29 C34 N5 C20 -179.9(11) . . . . ?
C33 C34 N5 C20 6(2) . . . . ?
C24 C23 N5 C34 -177.5(15) . . . . ?
C28 C23 N5 C34 0.9(13) . . . . ?
C24 C23 N5 C20 2(2) . . . . ?
C28 C23 N5 C20 -179.3(11) . . . . ?
C21 C20 N5 C34 40.2(18) . . . . ?
C19 C20 N5 C34 -142.4(13) . . . . ?
C21 C20 N5 C23 -139.6(13) . . . . ?
C19 C20 N5 C23 37.8(18) . . . . ?
O2 C2 Re1 C3 -4(28) . . . . ?
O2 C2 Re1 C1 -92(28) . . . . ?
O2 C2 Re1 N1 137(26) . . . . ?
O2 C2 Re1 N2 172(28) . . . . ?
O2 C2 Re1 Br1 89(28) . . . . ?
O3 C3 Re1 C2 -70(22) . . . . ?
O3 C3 Re1 C1 21(22) . . . . ?
O3 C3 Re1 N1 115(22) . . . . ?
O3 C3 Re1 N2 142(21) . . . . ?
O3 C3 Re1 Br1 -160(22) . . . . ?
O1 C1 Re1 C2 -13(11) . . . . ?
O1 C1 Re1 C3 -101(11) . . . . ?
O1 C1 Re1 N1 161(11) . . . . ?
O1 C1 Re1 N2 86(11) . . . . ?
O1 C1 Re1 Br1 114(15) . . . . ?
C10 N1 Re1 C2 -144(3) . . . . ?
C9 N1 Re1 C2 30(4) . . . . ?
C10 N1 Re1 C3 -3.7(10) . . . . ?
C9 N1 Re1 C3 170.3(8) . . . . ?
C10 N1 Re1 C1 85.5(10) . . . . ?
C9 N1 Re1 C1 -100.6(8) . . . . ?
C10 N1 Re1 N2 179.7(10) . . . . ?
C9 N1 Re1 N2 -6.4(7) . . . . ?
C10 N1 Re1 Br1 -95.5(9) . . . . ?
C9 N1 Re1 Br1 78.5(7) . . . . ?
C4 N2 Re1 C2 8.3(11) . . . . ?
C8 N2 Re1 C2 -168.3(8) . . . . ?
C4 N2 Re1 C3 156(3) . . . . ?
C8 N2 Re1 C3 -21(4) . . . . ?
C4 N2 Re1 C1 -83.3(10) . . . . ?
C8 N2 Re1 C1 100.0(8) . . . . ?
C4 N2 Re1 N1 -176.4(10) . . . . ?
C8 N2 Re1 N1 7.0(8) . . . . ?
C4 N2 Re1 Br1 97.3(10) . . . . ?
C8 N2 Re1 Br1 -79.3(8) . . . . ?
Cl1 C35 Cl2 Cl2 7(2) . . . 2_656 ?
Cl3 C35 Cl2 Cl2 -122.7(14) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         6.104
_refine_diff_density_min         -2.407
_refine_diff_density_rms         0.280


# Attachment 'CCDC_722315.cif'

data_CCDC_722315
_database_code_depnum_ccdc_archive 'CCDC 722315'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H35 Br N5 O3 Re, C H4 O, C H2 Cl2'
_chemical_formula_sum            'C44 H41 Br Cl2 N5 O4 Re'
_chemical_formula_weight         1040.83

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9617(7)
_cell_length_b                   13.7719(8)
_cell_length_c                   13.8699(8)
_cell_angle_alpha                80.0310(10)
_cell_angle_beta                 66.9410(10)
_cell_angle_gamma                84.7430(10)
_cell_volume                     2069.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    215(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    4.079
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      215(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13152
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         28.31
_reflns_number_total             9549
_reflns_number_gt                7124
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9549
_refine_ls_number_parameters     526
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1031(6) 0.3078(5) 0.4967(6) 0.0267(16) Uani 1 1 d . . .
C2 C 0.2164(6) 0.3411(5) 0.2818(6) 0.0274(15) Uani 1 1 d . . .
C3 C 0.1106(7) 0.1643(5) 0.3759(5) 0.0291(16) Uani 1 1 d . . .
C4 C 0.4190(5) 0.2421(4) 0.4844(5) 0.0172(13) Uani 1 1 d . . .
C5 C 0.4131(6) 0.3938(4) 0.3824(5) 0.0246(15) Uani 1 1 d . . .
H5 H 0.3784 0.4361 0.3412 0.030 Uiso 1 1 calc R . .
C6 C 0.5082(6) 0.4280(5) 0.4004(5) 0.0237(14) Uani 1 1 d . . .
H6 H 0.5361 0.4915 0.3713 0.028 Uiso 1 1 calc R . .
C7 C 0.5598(6) 0.3675(4) 0.4612(5) 0.0206(13) Uani 1 1 d . . .
H7 H 0.6239 0.3893 0.4732 0.025 Uiso 1 1 calc R . .
C8 C 0.5156(5) 0.2716(4) 0.5058(5) 0.0190(13) Uani 1 1 d . . .
C9 C 0.5623(6) 0.2007(4) 0.5689(5) 0.0197(13) Uani 1 1 d . . .
C10 C 0.5102(5) 0.1094(4) 0.6121(5) 0.0172(13) Uani 1 1 d . . .
C11 C 0.4101(5) 0.0777(4) 0.5949(5) 0.0166(12) Uani 1 1 d . . .
C12 C 0.3681(5) 0.1467(4) 0.5274(5) 0.0179(13) Uani 1 1 d . . .
C13 C 0.2256(6) 0.0367(4) 0.5398(5) 0.0202(13) Uani 1 1 d . . .
H13 H 0.1627 0.0219 0.5216 0.024 Uiso 1 1 calc R . .
C14 C 0.2619(6) -0.0341(4) 0.6064(5) 0.0219(14) Uani 1 1 d . . .
H14 H 0.2238 -0.0944 0.6320 0.026 Uiso 1 1 calc R . .
C15 C 0.3552(6) -0.0144(4) 0.6347(5) 0.0198(13) Uani 1 1 d . . .
H15 H 0.3810 -0.0611 0.6791 0.024 Uiso 1 1 calc R . .
C16 C 0.6658(5) 0.1229(4) 0.6559(5) 0.0182(13) Uani 1 1 d . . .
C17 C 0.7576(5) 0.0961(4) 0.7016(5) 0.0184(13) Uani 1 1 d . . .
C18 C 0.7369(6) 0.0254(4) 0.7918(5) 0.0212(14) Uani 1 1 d . . .
H18 H 0.6630 -0.0063 0.8236 0.025 Uiso 1 1 calc R . .
C19 C 0.8244(6) 0.0019(4) 0.8344(5) 0.0216(14) Uani 1 1 d . . .
H19 H 0.8097 -0.0456 0.8942 0.026 Uiso 1 1 calc R . .
C20 C 0.9346(5) 0.0495(4) 0.7874(5) 0.0191(13) Uani 1 1 d . . .
C21 C 0.9544(6) 0.1212(4) 0.6988(5) 0.0218(14) Uani 1 1 d . . .
H21 H 1.0278 0.1537 0.6676 0.026 Uiso 1 1 calc R . .
C22 C 0.8669(6) 0.1447(5) 0.6567(5) 0.0210(14) Uani 1 1 d . . .
H22 H 0.8811 0.1933 0.5980 0.025 Uiso 1 1 calc R . .
C23 C 1.1000(6) 0.0867(5) 0.8425(5) 0.0226(14) Uani 1 1 d . . .
C24 C 1.0958(7) 0.1904(5) 0.8301(5) 0.0278(15) Uani 1 1 d . . .
H24 H 1.0394 0.2273 0.8071 0.033 Uiso 1 1 calc R . .
C25 C 1.1790(7) 0.2351(5) 0.8533(5) 0.0290(16) Uani 1 1 d . . .
H25 H 1.1753 0.3035 0.8476 0.035 Uiso 1 1 calc R . .
C26 C 1.2683(6) 0.1841(5) 0.8850(5) 0.0243(14) Uani 1 1 d . . .
C27 C 1.2713(6) 0.0821(5) 0.8965(5) 0.0223(14) Uani 1 1 d . . .
H27 H 1.3307 0.0460 0.9161 0.027 Uiso 1 1 calc R . .
C28 C 1.1851(6) 0.0329(4) 0.8787(5) 0.0190(13) Uani 1 1 d . . .
C29 C 1.1590(5) -0.0699(4) 0.8901(5) 0.0190(13) Uani 1 1 d . . .
C30 C 1.0624(6) -0.0737(4) 0.8589(5) 0.0186(13) Uani 1 1 d . . .
C31 C 1.0217(6) -0.1637(4) 0.8557(5) 0.0241(14) Uani 1 1 d . . .
H31 H 0.9591 -0.1663 0.8324 0.029 Uiso 1 1 calc R . .
C32 C 1.0752(6) -0.2489(5) 0.8877(5) 0.0258(15) Uani 1 1 d . . .
H32 H 1.0482 -0.3093 0.8853 0.031 Uiso 1 1 calc R . .
C33 C 1.1700(6) -0.2473(5) 0.9240(5) 0.0258(15) Uani 1 1 d . . .
C34 C 1.2129(6) -0.1576(5) 0.9238(5) 0.0224(14) Uani 1 1 d . . .
H34 H 1.2767 -0.1549 0.9456 0.027 Uiso 1 1 calc R . .
C35 C 1.3561(6) 0.2426(5) 0.9087(5) 0.0278(15) Uani 1 1 d . . .
C36 C 1.4563(7) 0.1759(5) 0.9299(6) 0.0356(18) Uani 1 1 d . . .
H36A H 1.4201 0.1250 0.9884 0.053 Uiso 1 1 calc R . .
H36B H 1.5075 0.2143 0.9466 0.053 Uiso 1 1 calc R . .
H36C H 1.5041 0.1465 0.8679 0.053 Uiso 1 1 calc R . .
C37 C 1.2845(7) 0.2904(5) 1.0085(6) 0.0377(19) Uani 1 1 d . . .
H37A H 1.2473 0.2400 1.0673 0.057 Uiso 1 1 calc R . .
H37B H 1.2227 0.3345 0.9965 0.057 Uiso 1 1 calc R . .
H37C H 1.3388 0.3266 1.0240 0.057 Uiso 1 1 calc R . .
C38 C 1.4155(7) 0.3231(5) 0.8151(6) 0.0367(18) Uani 1 1 d . . .
H38A H 1.4699 0.3591 0.8306 0.055 Uiso 1 1 calc R . .
H38B H 1.3537 0.3673 0.8032 0.055 Uiso 1 1 calc R . .
H38C H 1.4601 0.2933 0.7527 0.055 Uiso 1 1 calc R . .
C39 C 1.2225(7) -0.3475(5) 0.9597(6) 0.0301(16) Uani 1 1 d . . .
C40 C 1.3137(8) -0.3327(5) 1.0073(7) 0.044(2) Uani 1 1 d . . .
H40A H 1.2741 -0.2993 1.0678 0.066 Uiso 1 1 calc R . .
H40B H 1.3791 -0.2937 0.9553 0.066 Uiso 1 1 calc R . .
H40C H 1.3452 -0.3956 1.0287 0.066 Uiso 1 1 calc R . .
C41 C 1.1193(8) -0.4109(6) 1.0441(8) 0.056(3) Uani 1 1 d . . .
H41A H 1.0789 -0.3770 1.1041 0.084 Uiso 1 1 calc R . .
H41B H 1.1524 -0.4728 1.0662 0.084 Uiso 1 1 calc R . .
H41C H 1.0620 -0.4224 1.0147 0.084 Uiso 1 1 calc R . .
C42 C 1.2869(9) -0.4012(6) 0.8646(7) 0.061(3) Uani 1 1 d . . .
H42A H 1.2303 -0.4117 0.8342 0.091 Uiso 1 1 calc R . .
H42B H 1.3188 -0.4637 0.8870 0.091 Uiso 1 1 calc R . .
H42C H 1.3523 -0.3622 0.8127 0.091 Uiso 1 1 calc R . .
C43 C 0.9005(7) 0.4687(5) 0.3807(7) 0.043(2) Uani 1 1 d . . .
H43A H 0.9827 0.4927 0.3462 0.051 Uiso 1 1 calc R . .
H43B H 0.8788 0.4608 0.4566 0.051 Uiso 1 1 calc R . .
C44 C 0.7448(8) 0.3774(6) 0.7213(6) 0.046(2) Uani 1 1 d D . .
N1 N 0.3694(5) 0.3033(4) 0.4212(4) 0.0205(11) Uani 1 1 d . . .
N2 N 0.2758(5) 0.1250(3) 0.5002(4) 0.0186(11) Uani 1 1 d . . .
N3 N 0.6592(5) 0.2084(4) 0.5968(4) 0.0185(11) Uani 1 1 d . . .
N4 N 0.5769(5) 0.0618(4) 0.6679(4) 0.0198(11) Uani 1 1 d . . .
H3 H 0.5647 0.0037 0.7041 0.024 Uiso 1 1 calc R . .
N5 N 1.0262(5) 0.0233(4) 0.8286(4) 0.0201(11) Uani 1 1 d . . .
O1 O 0.0330(5) 0.3465(4) 0.5467(4) 0.0387(13) Uani 1 1 d . . .
O2 O 0.2063(5) 0.4038(3) 0.2190(4) 0.0392(13) Uani 1 1 d . . .
O3 O 0.0348(5) 0.1199(4) 0.3750(4) 0.0356(12) Uani 1 1 d . . .
O4 O 0.7261(5) 0.3936(3) 0.6175(4) 0.0425(14) Uani 1 1 d D . .
Cl1 Cl 0.8003(2) 0.55625(16) 0.34564(18) 0.0533(6) Uani 1 1 d . . .
Cl2 Cl 0.8956(2) 0.35345(16) 0.34358(19) 0.0524(6) Uani 1 1 d . . .
Br1 Br 0.42567(6) 0.17382(5) 0.24137(5) 0.02861(16) Uani 1 1 d . . .
Re1 Re 0.23187(2) 0.238596(19) 0.38931(2) 0.02045(8) Uani 1 1 d . . .
H4 H 0.725(6) 0.3311(19) 0.608(5) 0.031 Uiso 1 1 d D . .
H44A H 0.714(4) 0.432(2) 0.764(2) 0.031 Uiso 1 1 d D . .
H44B H 0.704(4) 0.318(2) 0.771(2) 0.031 Uiso 1 1 d D . .
H44C H 0.8304(15) 0.367(3) 0.714(2) 0.031 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.010(3) 0.022(3) 0.045(5) 0.023(3) -0.017(3) -0.007(3)
C2 0.027(4) 0.022(3) 0.037(4) -0.005(3) -0.017(3) 0.001(3)
C3 0.037(4) 0.029(4) 0.023(4) 0.000(3) -0.016(3) 0.009(3)
C4 0.021(3) 0.014(3) 0.019(3) -0.004(2) -0.010(3) 0.004(2)
C5 0.031(4) 0.016(3) 0.032(4) -0.002(3) -0.019(3) 0.006(3)
C6 0.029(4) 0.017(3) 0.026(4) 0.000(3) -0.013(3) 0.001(3)
C7 0.024(3) 0.019(3) 0.023(3) 0.000(3) -0.013(3) -0.001(3)
C8 0.019(3) 0.017(3) 0.022(3) -0.002(2) -0.008(3) 0.000(2)
C9 0.023(3) 0.022(3) 0.018(3) -0.005(3) -0.011(3) 0.002(3)
C10 0.021(3) 0.016(3) 0.017(3) -0.004(2) -0.010(3) 0.003(2)
C11 0.018(3) 0.018(3) 0.017(3) -0.002(2) -0.011(2) 0.004(2)
C12 0.019(3) 0.018(3) 0.016(3) -0.002(2) -0.008(3) 0.004(2)
C13 0.021(3) 0.017(3) 0.022(3) -0.003(3) -0.007(3) -0.003(3)
C14 0.025(3) 0.017(3) 0.022(3) -0.001(3) -0.008(3) 0.000(3)
C15 0.021(3) 0.022(3) 0.014(3) 0.001(2) -0.006(3) 0.003(3)
C16 0.018(3) 0.019(3) 0.020(3) -0.002(3) -0.011(3) 0.000(2)
C17 0.016(3) 0.015(3) 0.025(3) -0.004(3) -0.010(3) 0.002(2)
C18 0.023(3) 0.019(3) 0.025(3) -0.003(3) -0.013(3) 0.000(3)
C19 0.028(4) 0.017(3) 0.019(3) 0.000(2) -0.011(3) 0.004(3)
C20 0.021(3) 0.021(3) 0.021(3) -0.005(3) -0.016(3) 0.005(3)
C21 0.019(3) 0.021(3) 0.025(3) -0.002(3) -0.010(3) 0.005(3)
C22 0.024(3) 0.023(3) 0.017(3) -0.001(3) -0.011(3) 0.005(3)
C23 0.021(3) 0.027(3) 0.022(3) -0.007(3) -0.010(3) 0.003(3)
C24 0.039(4) 0.024(3) 0.028(4) -0.001(3) -0.022(3) 0.001(3)
C25 0.045(4) 0.015(3) 0.029(4) -0.002(3) -0.018(3) 0.004(3)
C26 0.019(3) 0.028(3) 0.024(4) -0.004(3) -0.006(3) -0.001(3)
C27 0.026(3) 0.029(3) 0.017(3) -0.004(3) -0.014(3) 0.006(3)
C28 0.020(3) 0.022(3) 0.015(3) -0.006(3) -0.006(3) 0.002(3)
C29 0.018(3) 0.019(3) 0.019(3) -0.002(3) -0.008(3) 0.003(2)
C30 0.023(3) 0.018(3) 0.018(3) 0.002(2) -0.012(3) -0.004(3)
C31 0.033(4) 0.022(3) 0.024(4) -0.001(3) -0.020(3) 0.000(3)
C32 0.035(4) 0.019(3) 0.027(4) -0.006(3) -0.014(3) -0.001(3)
C33 0.028(4) 0.025(3) 0.023(4) -0.002(3) -0.011(3) 0.005(3)
C34 0.021(3) 0.028(3) 0.020(3) -0.002(3) -0.011(3) 0.002(3)
C35 0.029(4) 0.024(3) 0.031(4) -0.004(3) -0.011(3) -0.005(3)
C36 0.037(4) 0.033(4) 0.045(5) -0.008(3) -0.021(4) -0.007(3)
C37 0.035(4) 0.043(4) 0.039(4) -0.019(4) -0.011(4) -0.007(4)
C38 0.041(5) 0.032(4) 0.039(4) -0.006(3) -0.015(4) -0.002(3)
C39 0.035(4) 0.025(4) 0.035(4) -0.005(3) -0.020(3) 0.006(3)
C40 0.058(5) 0.031(4) 0.053(5) 0.007(4) -0.038(4) 0.004(4)
C41 0.054(6) 0.032(4) 0.079(7) 0.017(4) -0.034(5) 0.002(4)
C42 0.090(8) 0.051(5) 0.058(6) -0.028(5) -0.046(6) 0.038(5)
C43 0.040(5) 0.039(4) 0.061(6) -0.013(4) -0.030(4) 0.006(4)
C44 0.052(5) 0.046(5) 0.050(5) -0.021(4) -0.025(4) 0.005(4)
N1 0.022(3) 0.020(3) 0.026(3) -0.005(2) -0.015(2) 0.004(2)
N2 0.021(3) 0.017(3) 0.021(3) -0.002(2) -0.012(2) 0.000(2)
N3 0.021(3) 0.021(3) 0.017(3) -0.001(2) -0.011(2) -0.001(2)
N4 0.024(3) 0.018(3) 0.020(3) 0.002(2) -0.012(2) 0.002(2)
N5 0.021(3) 0.017(3) 0.028(3) 0.001(2) -0.018(2) 0.002(2)
O1 0.050(4) 0.036(3) 0.031(3) -0.002(2) -0.013(3) -0.017(3)
O2 0.058(4) 0.028(3) 0.037(3) 0.005(2) -0.029(3) 0.003(2)
O3 0.036(3) 0.032(3) 0.052(3) -0.010(2) -0.028(3) -0.006(2)
O4 0.063(4) 0.022(3) 0.051(3) -0.001(2) -0.032(3) -0.004(3)
Cl1 0.0603(14) 0.0441(12) 0.0630(15) 0.0045(10) -0.0375(12) 0.0024(10)
Cl2 0.0458(12) 0.0505(12) 0.0714(15) -0.0255(11) -0.0292(11) 0.0083(10)
Br1 0.0331(4) 0.0238(3) 0.0288(4) -0.0015(3) -0.0132(3) 0.0011(3)
Re1 0.02327(14) 0.01882(13) 0.02398(15) -0.00093(10) -0.01550(11) 0.00167(9)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.029(8) . ?
C1 Re1 1.981(8) . ?
C2 O2 1.151(8) . ?
C2 Re1 1.921(7) . ?
C3 O3 1.144(8) . ?
C3 Re1 1.933(8) . ?
C4 N1 1.375(7) . ?
C4 C8 1.409(8) . ?
C4 C12 1.428(8) . ?
C5 N1 1.336(8) . ?
C5 C6 1.393(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.362(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.414(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.421(8) . ?
C9 N3 1.376(8) . ?
C9 C10 1.386(8) . ?
C10 N4 1.370(7) . ?
C10 C11 1.427(8) . ?
C11 C15 1.403(8) . ?
C11 C12 1.416(8) . ?
C12 N2 1.370(8) . ?
C13 N2 1.337(7) . ?
C13 C14 1.385(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N3 1.327(7) . ?
C16 N4 1.358(8) . ?
C16 C17 1.461(8) . ?
C17 C22 1.387(9) . ?
C17 C18 1.398(8) . ?
C18 C19 1.381(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(8) . ?
C20 N5 1.415(7) . ?
C21 C22 1.375(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N5 1.383(8) . ?
C23 C28 1.404(8) . ?
C23 C24 1.408(9) . ?
C24 C25 1.380(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(9) . ?
C26 C35 1.542(9) . ?
C27 C28 1.403(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.447(8) . ?
C29 C30 1.392(8) . ?
C29 C34 1.411(8) . ?
C30 C31 1.386(8) . ?
C30 N5 1.410(7) . ?
C31 C32 1.374(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.414(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(9) . ?
C33 C39 1.546(9) . ?
C34 H34 0.9300 . ?
C35 C38 1.531(9) . ?
C35 C36 1.531(10) . ?
C35 C37 1.538(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.522(10) . ?
C39 C42 1.523(10) . ?
C39 C41 1.539(11) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 Cl2 1.764(7) . ?
C43 Cl1 1.765(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 O4 1.518(7) . ?
C44 H44A 0.987(10) . ?
C44 H44B 0.993(10) . ?
C44 H44C 0.987(10) . ?
N1 Re1 2.161(5) . ?
N2 Re1 2.177(5) . ?
N4 H3 0.8600 . ?
O4 H4 0.897(10) . ?
Br1 Re1 2.6285(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 174.4(7) . . ?
O2 C2 Re1 178.6(6) . . ?
O3 C3 Re1 175.5(6) . . ?
N1 C4 C8 121.8(5) . . ?
N1 C4 C12 116.9(6) . . ?
C8 C4 C12 121.3(5) . . ?
N1 C5 C6 123.3(6) . . ?
N1 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 119.7(6) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C4 C8 C7 117.9(6) . . ?
C4 C8 C9 116.7(5) . . ?
C7 C8 C9 125.4(6) . . ?
N3 C9 C10 110.2(5) . . ?
N3 C9 C8 128.6(6) . . ?
C10 C9 C8 121.2(6) . . ?
N4 C10 C9 105.2(5) . . ?
N4 C10 C11 131.0(6) . . ?
C9 C10 C11 123.8(6) . . ?
C15 C11 C12 119.0(6) . . ?
C15 C11 C10 126.4(5) . . ?
C12 C11 C10 114.6(5) . . ?
N2 C12 C11 121.2(5) . . ?
N2 C12 C4 116.6(5) . . ?
C11 C12 C4 122.2(6) . . ?
N2 C13 C14 123.6(6) . . ?
N2 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C11 118.6(6) . . ?
C14 C15 H15 120.7 . . ?
C11 C15 H15 120.7 . . ?
N3 C16 N4 111.5(5) . . ?
N3 C16 C17 124.9(6) . . ?
N4 C16 C17 123.5(5) . . ?
C22 C17 C18 118.9(6) . . ?
C22 C17 C16 119.1(6) . . ?
C18 C17 C16 122.0(6) . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 119.4(6) . . ?
C19 C20 N5 119.8(6) . . ?
C21 C20 N5 120.8(6) . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
N5 C23 C28 110.3(5) . . ?
N5 C23 C24 129.6(6) . . ?
C28 C23 C24 120.0(6) . . ?
C25 C24 C23 117.3(6) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C24 C25 C26 124.2(6) . . ?
C24 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C27 C26 C25 117.8(6) . . ?
C27 C26 C35 123.0(6) . . ?
C25 C26 C35 119.2(6) . . ?
C26 C27 C28 120.3(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.3(6) . . ?
C27 C28 C29 133.8(6) . . ?
C23 C28 C29 105.9(6) . . ?
C30 C29 C34 120.4(6) . . ?
C30 C29 C28 107.5(5) . . ?
C34 C29 C28 132.1(6) . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 N5 130.5(6) . . ?
C29 C30 N5 109.0(5) . . ?
C32 C31 C30 119.0(6) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 121.9(6) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 119.0(6) . . ?
C34 C33 C39 123.3(6) . . ?
C32 C33 C39 117.7(6) . . ?
C33 C34 C29 119.3(6) . . ?
C33 C34 H34 120.4 . . ?
C29 C34 H34 120.4 . . ?
C38 C35 C36 108.7(6) . . ?
C38 C35 C37 109.4(6) . . ?
C36 C35 C37 107.7(6) . . ?
C38 C35 C26 110.1(6) . . ?
C36 C35 C26 111.8(5) . . ?
C37 C35 C26 109.1(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C42 108.5(7) . . ?
C40 C39 C41 108.4(7) . . ?
C42 C39 C41 109.6(7) . . ?
C40 C39 C33 110.9(6) . . ?
C42 C39 C33 109.6(6) . . ?
C41 C39 C33 109.9(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl2 C43 Cl1 111.6(4) . . ?
Cl2 C43 H43A 109.3 . . ?
Cl1 C43 H43A 109.3 . . ?
Cl2 C43 H43B 109.3 . . ?
Cl1 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
O4 C44 H44A 114.7(17) . . ?
O4 C44 H44B 113.9(17) . . ?
H44A C44 H44B 103.8(19) . . ?
O4 C44 H44C 114.4(17) . . ?
H44A C44 H44C 105.1(19) . . ?
H44B C44 H44C 103.6(19) . . ?
C5 N1 C4 118.0(6) . . ?
C5 N1 Re1 126.6(4) . . ?
C4 N1 Re1 115.3(4) . . ?
C13 N2 C12 118.1(5) . . ?
C13 N2 Re1 126.7(4) . . ?
C12 N2 Re1 115.2(4) . . ?
C16 N3 C9 105.3(5) . . ?
C16 N4 C10 107.8(5) . . ?
C16 N4 H3 126.1 . . ?
C10 N4 H3 126.1 . . ?
C23 N5 C30 107.3(5) . . ?
C23 N5 C20 126.8(5) . . ?
C30 N5 C20 125.8(5) . . ?
C44 O4 H4 101(5) . . ?
C2 Re1 C3 89.8(3) . . ?
C2 Re1 C1 88.4(3) . . ?
C3 Re1 C1 90.4(3) . . ?
C2 Re1 N1 98.6(2) . . ?
C3 Re1 N1 171.5(2) . . ?
C1 Re1 N1 90.2(2) . . ?
C2 Re1 N2 172.2(2) . . ?
C3 Re1 N2 95.8(2) . . ?
C1 Re1 N2 96.9(2) . . ?
N1 Re1 N2 75.75(19) . . ?
C2 Re1 Br1 87.6(2) . . ?
C3 Re1 Br1 98.8(2) . . ?
C1 Re1 Br1 169.94(18) . . ?
N1 Re1 Br1 81.28(13) . . ?
N2 Re1 Br1 86.25(13) . . ?

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
N1 C5 C6 C7 -0.5(10) . . . . ?
C5 C6 C7 C8 -0.7(9) . . . . ?
N1 C4 C8 C7 0.8(9) . . . . ?
C12 C4 C8 C7 -179.3(5) . . . . ?
N1 C4 C8 C9 -177.7(5) . . . . ?
C12 C4 C8 C9 2.2(8) . . . . ?
C6 C7 C8 C4 0.5(9) . . . . ?
C6 C7 C8 C9 178.9(6) . . . . ?
C4 C8 C9 N3 176.4(6) . . . . ?
C7 C8 C9 N3 -2.1(10) . . . . ?
C4 C8 C9 C10 -3.6(9) . . . . ?
C7 C8 C9 C10 177.9(6) . . . . ?
N3 C9 C10 N4 0.6(6) . . . . ?
C8 C9 C10 N4 -179.4(5) . . . . ?
N3 C9 C10 C11 -178.0(5) . . . . ?
C8 C9 C10 C11 2.0(9) . . . . ?
N4 C10 C11 C15 0.4(10) . . . . ?
C9 C10 C11 C15 178.7(6) . . . . ?
N4 C10 C11 C12 -177.0(6) . . . . ?
C9 C10 C11 C12 1.3(8) . . . . ?
C15 C11 C12 N2 -0.3(8) . . . . ?
C10 C11 C12 N2 177.3(5) . . . . ?
C15 C11 C12 C4 179.6(5) . . . . ?
C10 C11 C12 C4 -2.8(8) . . . . ?
N1 C4 C12 N2 0.9(8) . . . . ?
C8 C4 C12 N2 -179.0(5) . . . . ?
N1 C4 C12 C11 -179.0(5) . . . . ?
C8 C4 C12 C11 1.1(9) . . . . ?
N2 C13 C14 C15 -0.1(9) . . . . ?
C13 C14 C15 C11 0.3(9) . . . . ?
C12 C11 C15 C14 -0.1(8) . . . . ?
C10 C11 C15 C14 -177.4(6) . . . . ?
N3 C16 C17 C22 -22.0(9) . . . . ?
N4 C16 C17 C22 157.0(6) . . . . ?
N3 C16 C17 C18 155.5(6) . . . . ?
N4 C16 C17 C18 -25.5(9) . . . . ?
C22 C17 C18 C19 -1.7(9) . . . . ?
C16 C17 C18 C19 -179.3(6) . . . . ?
C17 C18 C19 C20 0.4(9) . . . . ?
C18 C19 C20 C21 0.8(9) . . . . ?
C18 C19 C20 N5 -177.8(5) . . . . ?
C19 C20 C21 C22 -0.6(9) . . . . ?
N5 C20 C21 C22 178.0(6) . . . . ?
C20 C21 C22 C17 -0.8(9) . . . . ?
C18 C17 C22 C21 1.9(9) . . . . ?
C16 C17 C22 C21 179.6(6) . . . . ?
N5 C23 C24 C25 177.6(6) . . . . ?
C28 C23 C24 C25 0.9(10) . . . . ?
C23 C24 C25 C26 2.0(11) . . . . ?
C24 C25 C26 C27 -1.8(10) . . . . ?
C24 C25 C26 C35 179.9(6) . . . . ?
C25 C26 C27 C28 -1.3(9) . . . . ?
C35 C26 C27 C28 176.8(6) . . . . ?
C26 C27 C28 C23 4.2(9) . . . . ?
C26 C27 C28 C29 -175.5(6) . . . . ?
N5 C23 C28 C27 178.8(5) . . . . ?
C24 C23 C28 C27 -4.0(9) . . . . ?
N5 C23 C28 C29 -1.5(7) . . . . ?
C24 C23 C28 C29 175.8(6) . . . . ?
C27 C28 C29 C30 -179.3(6) . . . . ?
C23 C28 C29 C30 1.0(7) . . . . ?
C27 C28 C29 C34 0.1(12) . . . . ?
C23 C28 C29 C34 -179.6(6) . . . . ?
C34 C29 C30 C31 -3.0(9) . . . . ?
C28 C29 C30 C31 176.4(6) . . . . ?
C34 C29 C30 N5 -179.6(5) . . . . ?
C28 C29 C30 N5 -0.2(7) . . . . ?
C29 C30 C31 C32 2.4(9) . . . . ?
N5 C30 C31 C32 178.2(6) . . . . ?
C30 C31 C32 C33 0.3(10) . . . . ?
C31 C32 C33 C34 -2.4(10) . . . . ?
C31 C32 C33 C39 179.1(6) . . . . ?
C32 C33 C34 C29 1.7(9) . . . . ?
C39 C33 C34 C29 -179.8(6) . . . . ?
C30 C29 C34 C33 0.9(9) . . . . ?
C28 C29 C34 C33 -178.3(6) . . . . ?
C27 C26 C35 C38 129.3(7) . . . . ?
C25 C26 C35 C38 -52.6(8) . . . . ?
C27 C26 C35 C36 8.4(9) . . . . ?
C25 C26 C35 C36 -173.5(6) . . . . ?
C27 C26 C35 C37 -110.7(7) . . . . ?
C25 C26 C35 C37 67.4(8) . . . . ?
C34 C33 C39 C40 7.6(9) . . . . ?
C32 C33 C39 C40 -174.0(6) . . . . ?
C34 C33 C39 C42 -112.1(8) . . . . ?
C32 C33 C39 C42 66.4(9) . . . . ?
C34 C33 C39 C41 127.4(7) . . . . ?
C32 C33 C39 C41 -54.1(8) . . . . ?
C6 C5 N1 C4 1.8(9) . . . . ?
C6 C5 N1 Re1 -175.2(5) . . . . ?
C8 C4 N1 C5 -1.9(8) . . . . ?
C12 C4 N1 C5 178.2(5) . . . . ?
C8 C4 N1 Re1 175.4(4) . . . . ?
C12 C4 N1 Re1 -4.5(7) . . . . ?
C14 C13 N2 C12 -0.2(9) . . . . ?
C14 C13 N2 Re1 176.9(4) . . . . ?
C11 C12 N2 C13 0.4(8) . . . . ?
C4 C12 N2 C13 -179.5(5) . . . . ?
C11 C12 N2 Re1 -177.0(4) . . . . ?
C4 C12 N2 Re1 3.1(6) . . . . ?
N4 C16 N3 C9 -0.7(7) . . . . ?
C17 C16 N3 C9 178.4(6) . . . . ?
C10 C9 N3 C16 0.0(7) . . . . ?
C8 C9 N3 C16 -180.0(6) . . . . ?
N3 C16 N4 C10 1.1(7) . . . . ?
C17 C16 N4 C10 -178.0(5) . . . . ?
C9 C10 N4 C16 -1.0(6) . . . . ?
C11 C10 N4 C16 177.5(6) . . . . ?
C28 C23 N5 C30 1.4(7) . . . . ?
C24 C23 N5 C30 -175.5(7) . . . . ?
C28 C23 N5 C20 -176.1(6) . . . . ?
C24 C23 N5 C20 6.9(11) . . . . ?
C31 C30 N5 C23 -176.8(7) . . . . ?
C29 C30 N5 C23 -0.7(7) . . . . ?
C31 C30 N5 C20 0.7(11) . . . . ?
C29 C30 N5 C20 176.9(6) . . . . ?
C19 C20 N5 C23 -138.2(6) . . . . ?
C21 C20 N5 C23 43.2(9) . . . . ?
C19 C20 N5 C30 44.7(9) . . . . ?
C21 C20 N5 C30 -133.9(6) . . . . ?
O2 C2 Re1 C3 115(25) . . . . ?
O2 C2 Re1 C1 24(25) . . . . ?
O2 C2 Re1 N1 -66(25) . . . . ?
O2 C2 Re1 N2 -109(25) . . . . ?
O2 C2 Re1 Br1 -146(25) . . . . ?
O3 C3 Re1 C2 -128(7) . . . . ?
O3 C3 Re1 C1 -40(7) . . . . ?
O3 C3 Re1 N1 54(8) . . . . ?
O3 C3 Re1 N2 57(7) . . . . ?
O3 C3 Re1 Br1 144(7) . . . . ?
O1 C1 Re1 C2 27(7) . . . . ?
O1 C1 Re1 C3 -62(7) . . . . ?
O1 C1 Re1 N1 126(7) . . . . ?
O1 C1 Re1 N2 -158(7) . . . . ?
O1 C1 Re1 Br1 94(7) . . . . ?
C5 N1 Re1 C2 7.1(5) . . . . ?
C4 N1 Re1 C2 -170.0(4) . . . . ?
C5 N1 Re1 C3 -175.5(15) . . . . ?
C4 N1 Re1 C3 7.5(18) . . . . ?
C5 N1 Re1 C1 -81.4(5) . . . . ?
C4 N1 Re1 C1 101.6(4) . . . . ?
C5 N1 Re1 N2 -178.4(5) . . . . ?
C4 N1 Re1 N2 4.5(4) . . . . ?
C5 N1 Re1 Br1 93.3(5) . . . . ?
C4 N1 Re1 Br1 -83.8(4) . . . . ?
C13 N2 Re1 C2 -137.1(17) . . . . ?
C12 N2 Re1 C2 40.0(19) . . . . ?
C13 N2 Re1 C3 -0.8(5) . . . . ?
C12 N2 Re1 C3 176.4(4) . . . . ?
C13 N2 Re1 C1 90.4(5) . . . . ?
C12 N2 Re1 C1 -92.5(4) . . . . ?
C13 N2 Re1 N1 178.8(5) . . . . ?
C12 N2 Re1 N1 -4.0(4) . . . . ?
C13 N2 Re1 Br1 -99.3(5) . . . . ?
C12 N2 Re1 Br1 77.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.208