# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_amln82
#TrackingRef '17348_web_deposit_cif_file_0_AmlanKumarPal_1359614398.Publish.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H27 N7 O3 Re, Br'
_chemical_formula_sum            'C22 H27 Br N7 O3 Re'
_chemical_formula_weight         703.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   8.1289(3)
_cell_length_b                   11.6833(5)
_cell_length_c                   13.8021(6)
_cell_angle_alpha                105.115(2)
_cell_angle_beta                 105.785(2)
_cell_angle_gamma                99.1990(10)
_cell_volume                     1179.57(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9355
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      69.18

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      1.981
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    12.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1138
_exptl_absorpt_correction_T_max  0.4371
_exptl_absorpt_process_details   'SABADS (Sheldrick, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70414
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         69.65
_reflns_number_total             4350
_reflns_number_gt                4350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0451P)²+2.3382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4350
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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
Br1 Br 0.76816(5) 0.14722(3) 0.45343(3) 0.02876(10) Uani 1 1 d . . .
Re1 Re 0.317793(18) 0.338050(12) 0.124584(10) 0.01912(8) Uani 1 1 d . . .
O1 O -0.0585(5) 0.1806(4) -0.0016(3) 0.0608(11) Uani 1 1 d . . .
O2 O 0.4072(6) 0.2678(3) -0.0821(3) 0.0534(10) Uani 1 1 d . . .
O3 O 0.2028(4) 0.5586(3) 0.0687(2) 0.0392(7) Uani 1 1 d . . .
N1 N 0.2793(4) 0.3864(3) 0.2786(2) 0.0181(6) Uani 1 1 d . . .
N2 N 0.4341(4) 0.5884(2) 0.3111(2) 0.0199(6) Uani 1 1 d . . .
N3 N 0.7209(4) 0.6645(3) 0.3156(2) 0.0231(6) Uani 1 1 d . . .
N4 N 0.5782(4) 0.4563(3) 0.2291(3) 0.0225(6) Uani 1 1 d . . .
N5 N 0.1507(4) 0.1782(3) 0.2435(2) 0.0216(6) Uani 1 1 d . . .
N6 N 0.2945(4) 0.0193(3) 0.2310(2) 0.0204(6) Uani 1 1 d . . .
N7 N 0.3909(4) 0.1894(3) 0.1812(2) 0.0192(6) Uani 1 1 d . . .
C1 C 0.1905(4) 0.3000(3) 0.3082(3) 0.0198(7) Uani 1 1 d . . .
C2 C 0.1374(5) 0.3333(3) 0.3970(3) 0.0248(7) Uani 1 1 d . . .
H2 H 0.0668 0.2737 0.4142 0.030 Uiso 1 1 calc R . .
C3 C 0.1891(5) 0.4541(3) 0.4595(3) 0.0264(7) Uani 1 1 d . . .
H3 H 0.1530 0.4783 0.5201 0.032 Uiso 1 1 calc R . .
C4 C 0.2935(5) 0.5412(3) 0.4350(3) 0.0245(7) Uani 1 1 d . . .
H4 H 0.3342 0.6240 0.4798 0.029 Uiso 1 1 calc R . .
C5 C 0.3365(4) 0.5035(3) 0.3431(3) 0.0186(6) Uani 1 1 d . . .
C6 C 0.4155(5) 0.7150(3) 0.3386(3) 0.0237(7) Uani 1 1 d . . .
H6A H 0.3140 0.7197 0.3648 0.028 Uiso 1 1 calc R . .
H6B H 0.3934 0.7416 0.2748 0.028 Uiso 1 1 calc R . .
C7 C 0.5829(5) 0.7980(3) 0.4237(3) 0.0269(8) Uani 1 1 d . . .
H7A H 0.5713 0.8833 0.4443 0.032 Uiso 1 1 calc R . .
H7B H 0.6064 0.7714 0.4876 0.032 Uiso 1 1 calc R . .
C8 C 0.7312(5) 0.7901(3) 0.3784(3) 0.0277(8) Uani 1 1 d . . .
H8A H 0.7288 0.8429 0.3327 0.033 Uiso 1 1 calc R . .
H8B H 0.8450 0.8219 0.4374 0.033 Uiso 1 1 calc R . .
C9 C 0.8705(5) 0.6576(4) 0.2753(4) 0.0341(9) Uani 1 1 d . . .
H9A H 0.9778 0.6669 0.3347 0.041 Uiso 1 1 calc R . .
H9B H 0.8922 0.7261 0.2470 0.041 Uiso 1 1 calc R . .
C10 C 0.8376(7) 0.5402(4) 0.1905(4) 0.0458(11) Uani 1 1 d . . .
H10A H 0.9515 0.5265 0.1836 0.055 Uiso 1 1 calc R . .
H10B H 0.7650 0.5448 0.1220 0.055 Uiso 1 1 calc R . .
C11 C 0.7453(5) 0.4357(4) 0.2140(4) 0.0340(9) Uani 1 1 d . . .
H11A H 0.7206 0.3594 0.1546 0.041 Uiso 1 1 calc R . .
H11B H 0.8221 0.4262 0.2792 0.041 Uiso 1 1 calc R . .
C12 C 0.5832(4) 0.5677(3) 0.2836(3) 0.0199(6) Uani 1 1 d . . .
C13 C 0.0022(5) 0.0891(3) 0.2454(3) 0.0296(8) Uani 1 1 d . . .
H13A H -0.0585 0.0293 0.1734 0.036 Uiso 1 1 calc R . .
H13B H -0.0839 0.1321 0.2672 0.036 Uiso 1 1 calc R . .
C14 C 0.0700(6) 0.0231(3) 0.3225(4) 0.0325(9) Uani 1 1 d . . .
H14A H -0.0294 -0.0366 0.3243 0.039 Uiso 1 1 calc R . .
H14B H 0.1289 0.0824 0.3948 0.039 Uiso 1 1 calc R . .
C15 C 0.1996(6) -0.0425(4) 0.2866(3) 0.0316(9) Uani 1 1 d . . .
H15A H 0.2863 -0.0497 0.3494 0.038 Uiso 1 1 calc R . .
H15B H 0.1351 -0.1264 0.2388 0.038 Uiso 1 1 calc R . .
C16 C 0.4160(5) -0.0483(3) 0.1954(3) 0.0233(7) Uani 1 1 d . . .
H16A H 0.3545 -0.1360 0.1602 0.028 Uiso 1 1 calc R . .
H16B H 0.5173 -0.0415 0.2576 0.028 Uiso 1 1 calc R . .
C17 C 0.4820(5) 0.0017(3) 0.1189(3) 0.0268(8) Uani 1 1 d . . .
H17A H 0.3871 -0.0235 0.0494 0.032 Uiso 1 1 calc R . .
H17B H 0.5829 -0.0310 0.1079 0.032 Uiso 1 1 calc R . .
C18 C 0.5390(5) 0.1399(3) 0.1646(3) 0.0241(7) Uani 1 1 d . . .
H18A H 0.6362 0.1646 0.2331 0.029 Uiso 1 1 calc R . .
H18B H 0.5833 0.1739 0.1152 0.029 Uiso 1 1 calc R . .
C19 C 0.2868(4) 0.1285(3) 0.2180(3) 0.0187(6) Uani 1 1 d . . .
C20 C 0.0824(6) 0.2387(4) 0.0451(3) 0.0357(9) Uani 1 1 d . . .
C21 C 0.3743(6) 0.2935(4) -0.0029(4) 0.0371(10) Uani 1 1 d . . .
C22 C 0.2474(5) 0.4765(4) 0.0893(3) 0.0268(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 C21 1.901(5) . ?
Re1 C20 1.922(4) . ?
Re1 C22 1.933(4) . ?
Re1 N1 2.175(3) . ?
Re1 N7 2.183(3) . ?
Re1 N4 2.199(3) . ?
O1 C20 1.144(6) . ?
O2 C21 1.170(6) . ?
O3 C22 1.153(5) . ?
N1 C5 1.348(4) . ?
N1 C1 1.359(4) . ?
N2 C12 1.402(4) . ?
N2 C5 1.406(4) . ?
N2 C6 1.472(4) . ?
N3 C12 1.339(5) . ?
N3 C8 1.472(4) . ?
N3 C9 1.474(5) . ?
N4 C12 1.311(5) . ?
N4 C11 1.476(5) . ?
N5 C1 1.400(5) . ?
N5 C19 1.413(4) . ?
N5 C13 1.473(4) . ?
N6 C19 1.343(4) . ?
N6 C15 1.462(4) . ?
N6 C16 1.466(4) . ?
N7 C19 1.307(4) . ?
N7 C18 1.462(4) . ?
C1 C2 1.390(5) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C6 C7 1.512(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.506(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.482(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.485(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.508(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.513(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.508(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.514(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Re1 C20 88.1(2) . . ?
C21 Re1 C22 89.23(16) . . ?
C20 Re1 C22 89.52(17) . . ?
C21 Re1 N1 174.11(15) . . ?
C20 Re1 N1 96.24(16) . . ?
C22 Re1 N1 94.74(13) . . ?
C21 Re1 N7 97.27(14) . . ?
C20 Re1 N7 91.04(15) . . ?
C22 Re1 N7 173.49(13) . . ?
N1 Re1 N7 78.75(11) . . ?
C21 Re1 N4 97.52(17) . . ?
C20 Re1 N4 174.36(16) . . ?
C22 Re1 N4 90.39(14) . . ?
N1 Re1 N4 78.14(11) . . ?
N7 Re1 N4 88.41(11) . . ?
C5 N1 C1 119.7(3) . . ?
C5 N1 Re1 119.9(2) . . ?
C1 N1 Re1 120.3(2) . . ?
C12 N2 C5 121.4(3) . . ?
C12 N2 C6 117.3(3) . . ?
C5 N2 C6 118.5(3) . . ?
C12 N3 C8 126.0(3) . . ?
C12 N3 C9 120.9(3) . . ?
C8 N3 C9 112.4(3) . . ?
C12 N4 C11 116.2(3) . . ?
C12 N4 Re1 117.0(2) . . ?
C11 N4 Re1 123.2(2) . . ?
C1 N5 C19 119.6(3) . . ?
C1 N5 C13 118.9(3) . . ?
C19 N5 C13 115.1(3) . . ?
C19 N6 C15 126.7(3) . . ?
C19 N6 C16 121.4(3) . . ?
C15 N6 C16 111.8(3) . . ?
C19 N7 C18 116.4(3) . . ?
C19 N7 Re1 120.2(2) . . ?
C18 N7 Re1 122.7(2) . . ?
N1 C1 C2 120.7(3) . . ?
N1 C1 N5 117.1(3) . . ?
C2 C1 N5 122.2(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 N2 117.6(3) . . ?
C4 C5 N2 120.7(3) . . ?
N2 C6 C7 109.3(3) . . ?
N2 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N3 C8 C7 113.0(3) . . ?
N3 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 C10 112.1(3) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 111.5(4) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 C10 110.4(3) . . ?
N4 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
N4 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N4 C12 N3 124.9(3) . . ?
N4 C12 N2 118.2(3) . . ?
N3 C12 N2 116.9(3) . . ?
N5 C13 C14 109.7(3) . . ?
N5 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N5 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 C15 108.5(3) . . ?
C13 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N6 C15 C14 113.3(3) . . ?
N6 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
N6 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N6 C16 C17 110.5(3) . . ?
N6 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 108.8(3) . . ?
C16 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N7 C18 C17 110.5(3) . . ?
N7 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
N7 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N7 C19 N6 125.3(3) . . ?
N7 C19 N5 118.4(3) . . ?
N6 C19 N5 116.3(3) . . ?
O1 C20 Re1 179.2(5) . . ?
O2 C21 Re1 178.5(4) . . ?
O3 C22 Re1 178.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag






C20 Re1 N1 C5 -133.8(3) . . . . ?
C22 Re1 N1 C5 -43.8(3) . . . . ?
N7 Re1 N1 C5 136.4(3) . . . . ?
N4 Re1 N1 C5 45.6(2) . . . . ?
C20 Re1 N1 C1 43.1(3) . . . . ?
C22 Re1 N1 C1 133.1(3) . . . . ?
N7 Re1 N1 C1 -46.7(2) . . . . ?
N4 Re1 N1 C1 -137.5(3) . . . . ?
C21 Re1 N4 C12 126.3(3) . . . . ?
C22 Re1 N4 C12 37.0(3) . . . . ?
N1 Re1 N4 C12 -57.8(3) . . . . ?
N7 Re1 N4 C12 -136.6(3) . . . . ?
C21 Re1 N4 C11 -31.5(3) . . . . ?
C22 Re1 N4 C11 -120.8(3) . . . . ?
N1 Re1 N4 C11 144.5(3) . . . . ?
N7 Re1 N4 C11 65.6(3) . . . . ?
C21 Re1 N7 C19 -134.6(3) . . . . ?
C20 Re1 N7 C19 -46.4(3) . . . . ?
N1 Re1 N7 C19 49.8(3) . . . . ?
N4 Re1 N7 C19 128.0(3) . . . . ?
C21 Re1 N7 C18 35.1(3) . . . . ?
C20 Re1 N7 C18 123.4(3) . . . . ?
N1 Re1 N7 C18 -140.5(3) . . . . ?
N4 Re1 N7 C18 -62.2(3) . . . . ?
C5 N1 C1 C2 8.5(5) . . . . ?
Re1 N1 C1 C2 -168.3(3) . . . . ?
C5 N1 C1 N5 -173.5(3) . . . . ?
Re1 N1 C1 N5 9.6(4) . . . . ?
C19 N5 C1 N1 52.8(4) . . . . ?
C13 N5 C1 N1 -156.7(3) . . . . ?
C19 N5 C1 C2 -129.3(4) . . . . ?
C13 N5 C1 C2 21.2(5) . . . . ?
N1 C1 C2 C3 -5.3(5) . . . . ?
N5 C1 C2 C3 176.8(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 3.0(6) . . . . ?
C1 N1 C5 C4 -5.9(5) . . . . ?
Re1 N1 C5 C4 171.0(3) . . . . ?
C1 N1 C5 N2 177.4(3) . . . . ?
Re1 N1 C5 N2 -5.7(4) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 N2 176.7(3) . . . . ?
C12 N2 C5 N1 -53.0(4) . . . . ?
C6 N2 C5 N1 146.4(3) . . . . ?
C12 N2 C5 C4 130.3(4) . . . . ?
C6 N2 C5 C4 -30.3(5) . . . . ?
C12 N2 C6 C7 -52.7(4) . . . . ?
C5 N2 C6 C7 108.7(3) . . . . ?
N2 C6 C7 C8 61.2(4) . . . . ?
C12 N3 C8 C7 11.3(5) . . . . ?
C9 N3 C8 C7 -177.8(3) . . . . ?
C6 C7 C8 N3 -41.4(4) . . . . ?
C12 N3 C9 C10 6.3(6) . . . . ?
C8 N3 C9 C10 -165.1(4) . . . . ?
N3 C9 C10 C11 -39.2(6) . . . . ?
C12 N4 C11 C10 -41.2(5) . . . . ?
Re1 N4 C11 C10 116.8(4) . . . . ?
C9 C10 C11 N4 56.7(5) . . . . ?
C11 N4 C12 N3 7.6(5) . . . . ?
Re1 N4 C12 N3 -151.8(3) . . . . ?
C11 N4 C12 N2 -172.4(3) . . . . ?
Re1 N4 C12 N2 28.3(4) . . . . ?
C8 N3 C12 N4 -178.9(4) . . . . ?
C9 N3 C12 N4 10.9(6) . . . . ?
C8 N3 C12 N2 1.1(5) . . . . ?
C9 N3 C12 N2 -169.1(3) . . . . ?
C5 N2 C12 N4 39.4(5) . . . . ?
C6 N2 C12 N4 -159.7(3) . . . . ?
C5 N2 C12 N3 -140.5(3) . . . . ?
C6 N2 C12 N3 20.3(5) . . . . ?
C1 N5 C13 C14 -95.1(4) . . . . ?
C19 N5 C13 C14 56.7(4) . . . . ?
N5 C13 C14 C15 -59.9(4) . . . . ?
C19 N6 C15 C14 5.7(6) . . . . ?
C16 N6 C15 C14 -178.7(3) . . . . ?
C13 C14 C15 N6 30.4(5) . . . . ?
C19 N6 C16 C17 -16.4(5) . . . . ?
C15 N6 C16 C17 167.8(3) . . . . ?
N6 C16 C17 C18 46.9(4) . . . . ?
C19 N7 C18 C17 39.9(4) . . . . ?
Re1 N7 C18 C17 -130.2(3) . . . . ?
C16 C17 C18 N7 -59.5(4) . . . . ?
C18 N7 C19 N6 -7.1(5) . . . . ?
Re1 N7 C19 N6 163.2(3) . . . . ?
C18 N7 C19 N5 174.9(3) . . . . ?
Re1 N7 C19 N5 -14.7(4) . . . . ?
C15 N6 C19 N7 169.8(4) . . . . ?
C16 N6 C19 N7 -5.3(5) . . . . ?
C15 N6 C19 N5 -12.2(5) . . . . ?
C16 N6 C19 N5 172.6(3) . . . . ?
C1 N5 C19 N7 -50.3(4) . . . . ?
C13 N5 C19 N7 158.1(3) . . . . ?
C1 N5 C19 N6 131.6(3) . . . . ?
C13 N5 C19 N6 -20.0(5) . . . . ?


_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        69.65
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.528
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.127


_database_code_depnum_ccdc_archive 'CCDC 922649'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_amln98

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H26 N8 O3 Re, Br'
_chemical_formula_sum            'C21 H26 Br N8 O3 Re'
_chemical_formula_weight         704.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   8.2315(6)
_cell_length_b                   11.7681(6)
_cell_length_c                   13.3936(8)
_cell_angle_alpha                104.882(3)
_cell_angle_beta                 105.407(3)
_cell_angle_gamma                99.732(3)
_cell_volume                     1168.99(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9551
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      69.34

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      2.002
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    12.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0770
_exptl_absorpt_correction_T_max  0.3673
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45519
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         69.81
_reflns_number_total             4333
_reflns_number_gt                4333
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0578P)²+4.3060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4333
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
Br1 Br 0.27302(7) 0.14507(4) 0.45772(4) 0.02509(13) Uani 1 1 d . . .
Re1 Re 0.82317(2) 0.336853(15) 0.124796(14) 0.01690(10) Uani 1 1 d . . .
O1 O 0.4539(6) 0.1754(4) -0.0053(4) 0.0545(13) Uani 1 1 d . . .
O2 O 0.9217(7) 0.2657(4) -0.0843(4) 0.0466(8) Uani 1 1 d . . .
O3 O 0.7078(7) 0.5497(4) 0.0573(4) 0.0466(8) Uani 1 1 d . . .
N1 N 0.7817(5) 0.3871(3) 0.2814(3) 0.0160(7) Uani 1 1 d . . .
N2 N 0.6977(6) 0.4557(4) 0.4710(3) 0.0249(8) Uani 1 1 d . . .
N3 N 0.9334(5) 0.5878(3) 0.3148(3) 0.0190(8) Uani 1 1 d . B .
N4 N 1.2132(5) 0.6658(3) 0.3135(3) 0.0207(8) Uani 1 1 d . B .
N5 N 1.0779(5) 0.4572(3) 0.2322(3) 0.0203(8) Uani 1 1 d . B .
N6 N 0.6523(5) 0.1812(3) 0.2497(3) 0.0194(8) Uani 1 1 d . . .
N7 N 0.7870(5) 0.0205(3) 0.2343(3) 0.0198(8) Uani 1 1 d . . .
N8 N 0.8925(5) 0.1903(3) 0.1871(3) 0.0182(8) Uani 1 1 d . . .
C1 C 0.6936(6) 0.3031(4) 0.3139(4) 0.0183(9) Uani 1 1 d . . .
C2 C 0.6468(7) 0.3403(4) 0.4074(4) 0.0238(10) Uani 1 1 d . . .
H2 H 0.5766 0.2818 0.4262 0.029 Uiso 1 1 calc R . .
C3 C 0.7960(7) 0.5360(4) 0.4435(4) 0.0242(10) Uani 1 1 d . . .
H3 H 0.8385 0.6179 0.4903 0.029 Uiso 1 1 calc R . .
C4 C 0.8386(6) 0.5034(4) 0.3476(4) 0.0176(9) Uani 1 1 d . . .
C5 C 0.9104(6) 0.7124(4) 0.3400(4) 0.0219(9) Uani 1 1 d . . .
H5A H 0.8127 0.7164 0.3696 0.026 Uiso 1 1 calc R . .
H5B H 0.8825 0.7355 0.2725 0.026 Uiso 1 1 calc R . .
C6 C 1.0763(6) 0.7990(4) 0.4227(4) 0.0231(10) Uani 1 1 d . . .
H6A H 1.1051 0.7763 0.4903 0.028 Uiso 1 1 calc R . .
H6B H 1.0622 0.8830 0.4414 0.028 Uiso 1 1 calc R . .
C7 C 1.2201(6) 0.7915(4) 0.3725(4) 0.0241(10) Uani 1 1 d . . .
H7A H 1.2108 0.8395 0.3213 0.029 Uiso 1 1 calc R . .
H7B H 1.3343 0.8281 0.4309 0.029 Uiso 1 1 calc R . .
C8 C 1.3602(6) 0.6527(5) 0.2725(4) 0.0271(10) Uani 1 1 d . . .
H8A H 1.3320 0.6591 0.1979 0.032 Uiso 1 1 calc R A 1
H8B H 1.4651 0.7185 0.3203 0.032 Uiso 1 1 calc R A 1
C9 C 1.3945(10) 0.5343(6) 0.2709(9) 0.063(2) Uani 1 1 d . B 1
H9A H 1.4800 0.5207 0.2322 0.076 Uiso 1 1 calc R B 1
H9B H 1.4484 0.5365 0.3471 0.076 Uiso 1 1 calc R B 1
C10 C 1.2421(7) 0.4326(5) 0.2194(5) 0.0344(12) Uani 1 1 d . . .
H10A H 1.2648 0.3661 0.2495 0.041 Uiso 1 1 calc R B 1
H10B H 1.2261 0.4029 0.1404 0.041 Uiso 1 1 calc R B 1
C11 C 1.0805(6) 0.5682(4) 0.2856(4) 0.0174(9) Uani 1 1 d . . .
C12 C 0.5003(6) 0.0953(4) 0.2497(4) 0.0254(10) Uani 1 1 d . . .
H12A H 0.4377 0.0390 0.1747 0.030 Uiso 1 1 calc R . .
H12B H 0.4193 0.1403 0.2742 0.030 Uiso 1 1 calc R . .
C13 C 0.5599(7) 0.0236(4) 0.3256(5) 0.0297(11) Uani 1 1 d . . .
H13A H 0.6184 0.0794 0.4012 0.036 Uiso 1 1 calc R . .
H13B H 0.4582 -0.0353 0.3251 0.036 Uiso 1 1 calc R . .
C14 C 0.6847(7) -0.0429(5) 0.2873(4) 0.0285(11) Uani 1 1 d . . .
H14A H 0.7655 -0.0549 0.3509 0.034 Uiso 1 1 calc R . .
H14B H 0.6177 -0.1242 0.2353 0.034 Uiso 1 1 calc R . .
C15 C 0.9063(6) -0.0472(4) 0.1983(4) 0.0217(9) Uani 1 1 d . . .
H15A H 0.8446 -0.1343 0.1623 0.026 Uiso 1 1 calc R . .
H15B H 1.0055 -0.0405 0.2624 0.026 Uiso 1 1 calc R . .
C16 C 0.9733(7) 0.0021(4) 0.1196(4) 0.0244(10) Uani 1 1 d . . .
H16A H 0.8794 -0.0208 0.0487 0.029 Uiso 1 1 calc R . .
H16B H 1.0706 -0.0323 0.1069 0.029 Uiso 1 1 calc R . .
C17 C 1.0359(6) 0.1396(4) 0.1681(4) 0.0210(9) Uani 1 1 d . . .
H17A H 1.1321 0.1620 0.2379 0.025 Uiso 1 1 calc R . .
H17B H 1.0808 0.1736 0.1174 0.025 Uiso 1 1 calc R . .
C18 C 0.7851(6) 0.1303(4) 0.2232(3) 0.0161(8) Uani 1 1 d . . .
C19 C 0.5907(8) 0.2348(5) 0.0427(4) 0.0332(12) Uani 1 1 d . . .
C20 C 0.8851(8) 0.2917(5) -0.0066(4) 0.0298(12) Uani 1 1 d . . .
C21 C 0.7556(7) 0.4688(5) 0.0830(4) 0.0310(12) 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 C21 1.900(6) . ?
Re1 C20 1.931(5) . ?
Re1 C19 1.934(6) . ?
Re1 N1 2.163(4) . ?
Re1 N8 2.194(4) . ?
Re1 N5 2.195(4) . ?
O1 C19 1.135(7) . ?
O2 C20 1.140(7) . ?
O3 C21 1.184(7) . ?
N1 C4 1.349(6) . ?
N1 C1 1.356(6) . ?
N2 C3 1.328(6) . ?
N2 C2 1.330(6) . ?
N3 C4 1.390(6) . ?
N3 C11 1.404(6) . ?
N3 C5 1.474(5) . ?
N4 C11 1.338(6) . ?
N4 C8 1.470(6) . ?
N4 C7 1.471(6) . ?
N5 C11 1.312(6) . ?
N5 C10 1.473(6) . ?
N6 C1 1.400(6) . ?
N6 C18 1.414(6) . ?
N6 C12 1.469(6) . ?
N7 C18 1.340(6) . ?
N7 C14 1.465(6) . ?
N7 C15 1.467(6) . ?
N8 C18 1.306(6) . ?
N8 C17 1.461(6) . ?
C1 C2 1.394(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C5 C6 1.509(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.513(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.464(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.446(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C13 1.518(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.508(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.506(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Re1 C20 87.9(2) . . ?
C21 Re1 C19 89.6(2) . . ?
C20 Re1 C19 88.6(3) . . ?
C21 Re1 N1 95.77(19) . . ?
C20 Re1 N1 173.86(19) . . ?
C19 Re1 N1 96.3(2) . . ?
C21 Re1 N8 174.34(19) . . ?
C20 Re1 N8 97.77(18) . . ?
C19 Re1 N8 90.28(19) . . ?
N1 Re1 N8 78.61(14) . . ?
C21 Re1 N5 90.48(18) . . ?
C20 Re1 N5 97.1(2) . . ?
C19 Re1 N5 174.25(19) . . ?
N1 Re1 N5 77.95(15) . . ?
N8 Re1 N5 89.05(15) . . ?
C4 N1 C1 118.5(4) . . ?
C4 N1 Re1 120.7(3) . . ?
C1 N1 Re1 120.8(3) . . ?
C3 N2 C2 118.2(4) . . ?
C4 N3 C11 121.2(3) . . ?
C4 N3 C5 118.8(4) . . ?
C11 N3 C5 117.8(4) . . ?
C11 N4 C8 118.8(4) . . ?
C11 N4 C7 126.2(4) . . ?
C8 N4 C7 114.6(4) . . ?
C11 N5 C10 118.2(4) . . ?
C11 N5 Re1 117.0(3) . . ?
C10 N5 Re1 121.8(3) . . ?
C1 N6 C18 119.6(4) . . ?
C1 N6 C12 119.3(4) . . ?
C18 N6 C12 116.1(4) . . ?
C18 N7 C14 126.6(4) . . ?
C18 N7 C15 121.4(4) . . ?
C14 N7 C15 112.0(4) . . ?
C18 N8 C17 117.3(4) . . ?
C18 N8 Re1 119.6(3) . . ?
C17 N8 Re1 121.7(3) . . ?
N1 C1 C2 119.7(4) . . ?
N1 C1 N6 117.5(4) . . ?
C2 C1 N6 122.9(4) . . ?
N2 C2 C1 121.7(4) . . ?
N2 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
N2 C3 C4 121.8(4) . . ?
N2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
N1 C4 N3 117.8(4) . . ?
N1 C4 C3 119.7(4) . . ?
N3 C4 C3 122.4(4) . . ?
N3 C5 C6 109.2(4) . . ?
N3 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 C7 107.7(4) . . ?
C5 C6 H6A 110.2 . . ?
C7 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
C7 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N4 C7 C6 112.6(4) . . ?
N4 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 N4 109.3(5) . . ?
C9 C8 H8A 109.8 . . ?
N4 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
N4 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 114.6(6) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 N5 116.0(5) . . ?
C9 C10 H10A 108.3 . . ?
N5 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
N5 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N5 C11 N4 124.7(4) . . ?
N5 C11 N3 118.4(4) . . ?
N4 C11 N3 116.9(4) . . ?
N6 C12 C13 109.5(4) . . ?
N6 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N6 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 108.8(4) . . ?
C14 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N7 C14 C13 113.8(4) . . ?
N7 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
N7 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N7 C15 C16 110.3(4) . . ?
N7 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N7 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 108.6(4) . . ?
C15 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N8 C17 C16 110.0(4) . . ?
N8 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N8 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N8 C18 N7 124.9(4) . . ?
N8 C18 N6 118.7(4) . . ?
N7 C18 N6 116.3(4) . . ?
O1 C19 Re1 179.7(7) . . ?
O2 C20 Re1 179.6(5) . . ?
O3 C21 Re1 177.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 Re1 N1 C4 -45.0(4) . . . . ?
C20 Re1 N1 C4 81.4(16) . . . . ?
C19 Re1 N1 C4 -135.3(4) . . . . ?
N8 Re1 N1 C4 135.7(3) . . . . ?
N5 Re1 N1 C4 44.2(3) . . . . ?
C21 Re1 N1 C1 133.2(3) . . . . ?
C20 Re1 N1 C1 -100.4(16) . . . . ?
C19 Re1 N1 C1 42.9(4) . . . . ?
N8 Re1 N1 C1 -46.1(3) . . . . ?
N5 Re1 N1 C1 -137.6(3) . . . . ?
C21 Re1 N5 C11 37.8(4) . . . . ?
C20 Re1 N5 C11 125.7(4) . . . . ?
C19 Re1 N5 C11 -53.2(19) . . . . ?
N1 Re1 N5 C11 -58.0(3) . . . . ?
N8 Re1 N5 C11 -136.5(4) . . . . ?
C21 Re1 N5 C10 -122.4(4) . . . . ?
C20 Re1 N5 C10 -34.4(4) . . . . ?
C19 Re1 N5 C10 146.6(17) . . . . ?
N1 Re1 N5 C10 141.8(4) . . . . ?
N8 Re1 N5 C10 63.3(4) . . . . ?
C21 Re1 N8 C18 43.7(18) . . . . ?
C20 Re1 N8 C18 -134.0(4) . . . . ?
C19 Re1 N8 C18 -45.3(4) . . . . ?
N1 Re1 N8 C18 51.1(3) . . . . ?
N5 Re1 N8 C18 129.0(4) . . . . ?
C21 Re1 N8 C17 -149.9(17) . . . . ?
C20 Re1 N8 C17 32.4(4) . . . . ?
C19 Re1 N8 C17 121.1(4) . . . . ?
N1 Re1 N8 C17 -142.5(4) . . . . ?
N5 Re1 N8 C17 -64.6(3) . . . . ?
C4 N1 C1 C2 7.4(6) . . . . ?
Re1 N1 C1 C2 -170.8(3) . . . . ?
C4 N1 C1 N6 -173.3(4) . . . . ?
Re1 N1 C1 N6 8.5(5) . . . . ?
C18 N6 C1 N1 52.5(6) . . . . ?
C12 N6 C1 N1 -153.5(4) . . . . ?
C18 N6 C1 C2 -128.2(5) . . . . ?
C12 N6 C1 C2 25.8(7) . . . . ?
C3 N2 C2 C1 -0.2(7) . . . . ?
N1 C1 C2 N2 -5.3(7) . . . . ?
N6 C1 C2 N2 175.4(4) . . . . ?
C2 N2 C3 C4 3.3(7) . . . . ?
C1 N1 C4 N3 178.0(4) . . . . ?
Re1 N1 C4 N3 -3.8(5) . . . . ?
C1 N1 C4 C3 -4.3(6) . . . . ?
Re1 N1 C4 C3 173.9(3) . . . . ?
C11 N3 C4 N1 -53.1(6) . . . . ?
C5 N3 C4 N1 144.1(4) . . . . ?
C11 N3 C4 C3 129.3(5) . . . . ?
C5 N3 C4 C3 -33.5(6) . . . . ?
N2 C3 C4 N1 -1.1(7) . . . . ?
N2 C3 C4 N3 176.4(4) . . . . ?
C4 N3 C5 C6 112.2(5) . . . . ?
C11 N3 C5 C6 -51.2(5) . . . . ?
N3 C5 C6 C7 60.8(5) . . . . ?
C11 N4 C7 C6 12.9(7) . . . . ?
C8 N4 C7 C6 -174.3(4) . . . . ?
C5 C6 C7 N4 -42.6(5) . . . . ?
C11 N4 C8 C9 -37.1(7) . . . . ?
C7 N4 C8 C9 149.5(6) . . . . ?
N4 C8 C9 C10 49.2(9) . . . . ?
C8 C9 C10 N5 -33.4(10) . . . . ?
C11 N5 C10 C9 1.9(8) . . . . ?
Re1 N5 C10 C9 161.8(6) . . . . ?
C10 N5 C11 N4 12.1(7) . . . . ?
Re1 N5 C11 N4 -148.9(4) . . . . ?
C10 N5 C11 N3 -168.9(4) . . . . ?
Re1 N5 C11 N3 30.2(5) . . . . ?
C8 N4 C11 N5 6.9(7) . . . . ?
C7 N4 C11 N5 179.5(5) . . . . ?
C8 N4 C11 N3 -172.1(4) . . . . ?
C7 N4 C11 N3 0.4(7) . . . . ?
C4 N3 C11 N5 37.3(6) . . . . ?
C5 N3 C11 N5 -159.7(4) . . . . ?
C4 N3 C11 N4 -143.6(4) . . . . ?
C5 N3 C11 N4 19.4(6) . . . . ?
C1 N6 C12 C13 -99.4(5) . . . . ?
C18 N6 C12 C13 55.4(5) . . . . ?
N6 C12 C13 C14 -58.8(5) . . . . ?
C18 N7 C14 C13 3.7(7) . . . . ?
C15 N7 C14 C13 -179.9(4) . . . . ?
C12 C13 C14 N7 31.0(6) . . . . ?
C18 N7 C15 C16 -18.3(6) . . . . ?
C14 N7 C15 C16 165.2(4) . . . . ?
N7 C15 C16 C17 48.5(5) . . . . ?
C18 N8 C17 C16 38.9(6) . . . . ?
Re1 N8 C17 C16 -127.8(3) . . . . ?
C15 C16 C17 N8 -59.5(5) . . . . ?
C17 N8 C18 N7 -6.5(7) . . . . ?
Re1 N8 C18 N7 160.5(3) . . . . ?
C17 N8 C18 N6 175.6(4) . . . . ?
Re1 N8 C18 N6 -17.4(5) . . . . ?
C14 N7 C18 N8 171.5(5) . . . . ?
C15 N7 C18 N8 -4.6(7) . . . . ?
C14 N7 C18 N6 -10.6(7) . . . . ?
C15 N7 C18 N6 173.4(4) . . . . ?
C1 N6 C18 N8 -47.4(6) . . . . ?
C12 N6 C18 N8 157.8(4) . . . . ?
C1 N6 C18 N7 134.5(4) . . . . ?
C12 N6 C18 N7 -20.2(6) . . . . ?
C21 Re1 C19 O1 -50(100) . . . . ?
C20 Re1 C19 O1 -138(100) . . . . ?
N1 Re1 C19 O1 46(100) . . . . ?
N8 Re1 C19 O1 124(100) . . . . ?
N5 Re1 C19 O1 41(100) . . . . ?
C21 Re1 C20 O2 16(90) . . . . ?
C19 Re1 C20 O2 106(91) . . . . ?
N1 Re1 C20 O2 -111(90) . . . . ?
N8 Re1 C20 O2 -164(100) . . . . ?
N5 Re1 C20 O2 -74(91) . . . . ?
C20 Re1 C21 O3 127(12) . . . . ?
C19 Re1 C21 O3 38(12) . . . . ?
N1 Re1 C21 O3 -58(12) . . . . ?
N8 Re1 C21 O3 -51(13) . . . . ?
N5 Re1 C21 O3 -136(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        69.81
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.646
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.155
_database_code_depnum_ccdc_archive 'CCDC 975057'
