# 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.
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data_PS-01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H5 Cr I O7 Re, C8 H20 N'
_chemical_formula_sum            'C21 H25 Cr I N O7 Re'
_chemical_formula_weight         768.52

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.5063(2)
_cell_length_b                   29.7019(8)
_cell_length_c                   11.2833(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6170(10)
_cell_angle_gamma                90.00
_cell_volume                     2503.55(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      32.62

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    6.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32904
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         30.00
_reflns_number_total             7288
_reflns_number_gt                6493
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.025P)²+5.55P] 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         7288
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
Re1 Re 0.665012(17) 0.065153(4) 0.386725(12) 0.01854(4) Uani 1 1 d . . .
I1 I 0.79856(3) 0.060084(8) 0.16089(2) 0.02567(6) Uani 1 1 d . . .
Cr1 Cr 0.56145(8) 0.201406(18) 0.42855(5) 0.02109(11) Uani 1 1 d . . .
O1 O 0.6785(4) 0.16471(10) 0.6705(3) 0.0336(6) Uani 1 1 d . . .
O2 O 0.9341(4) 0.23832(10) 0.4509(3) 0.0363(7) Uani 1 1 d . . .
O3 O 0.4257(4) 0.28085(10) 0.5575(3) 0.0411(7) Uani 1 1 d . . .
O4 O 0.8467(4) -0.02851(9) 0.4319(3) 0.0314(6) Uani 1 1 d . . .
O5 O 1.0009(3) 0.12146(9) 0.4808(3) 0.0290(6) Uani 1 1 d . . .
O6 O 0.2940(4) 0.02355(10) 0.2903(3) 0.0335(6) Uani 1 1 d . . .
O7 O 0.5358(4) 0.06667(8) 0.6352(2) 0.0265(5) Uani 1 1 d . . .
C1 C 0.5448(5) 0.13136(11) 0.3369(3) 0.0209(6) Uani 1 1 d . . .
C2 C 0.3748(5) 0.14467(12) 0.3737(3) 0.0251(7) Uani 1 1 d . . .
H2 H 0.3250 0.1267 0.4378 0.030 Uiso 1 1 calc R . .
C3 C 0.2904(5) 0.18536(12) 0.3395(4) 0.0286(8) Uani 1 1 d . . .
H3 H 0.1816 0.1949 0.3774 0.034 Uiso 1 1 calc R . .
C4 C 0.3744(5) 0.21613(13) 0.2664(4) 0.0292(8) Uani 1 1 d . . .
H4 H 0.3244 0.2471 0.2527 0.035 Uiso 1 1 calc R . .
C5 C 0.5416(5) 0.20540(12) 0.2309(3) 0.0260(7) Uani 1 1 d . . .
H5 H 0.6113 0.2289 0.1919 0.031 Uiso 1 1 calc R . .
C6 C 0.6253(5) 0.16381(11) 0.2660(3) 0.0214(6) Uani 1 1 d . . .
H6 H 0.7541 0.1597 0.2527 0.026 Uiso 1 1 calc R . .
C7 C 0.6280(5) 0.17760(12) 0.5753(3) 0.0251(7) Uani 1 1 d . . .
C8 C 0.7884(5) 0.22518(12) 0.4413(3) 0.0255(7) Uani 1 1 d . . .
C9 C 0.4780(5) 0.25017(13) 0.5068(4) 0.0290(8) Uani 1 1 d . . .
C10 C 0.7800(5) 0.00575(12) 0.4163(3) 0.0230(7) Uani 1 1 d . . .
C11 C 0.8822(5) 0.09955(11) 0.4463(3) 0.0225(7) Uani 1 1 d . . .
C12 C 0.4309(5) 0.03775(12) 0.3223(3) 0.0239(7) Uani 1 1 d . . .
C13 C 0.5848(5) 0.06669(11) 0.5411(3) 0.0223(7) Uani 1 1 d . . .
N1 N 0.2226(4) 0.11697(10) 0.8727(3) 0.0219(6) Uani 1 1 d . . .
C14 C 0.2463(5) 0.12970(12) 0.7448(3) 0.0241(7) Uani 1 1 d . . .
H14A H 0.3745 0.1265 0.7325 0.029 Uiso 1 1 calc R . .
H14B H 0.1787 0.1079 0.6913 0.029 Uiso 1 1 calc R . .
C15 C 0.1868(6) 0.17667(13) 0.7079(4) 0.0305(8) Uani 1 1 d . . .
H15A H 0.2102 0.1819 0.6251 0.046 Uiso 1 1 calc R . .
H15B H 0.2532 0.1987 0.7596 0.046 Uiso 1 1 calc R . .
H15C H 0.0583 0.1799 0.7150 0.046 Uiso 1 1 calc R . .
C16 C 0.3161(5) 0.15092(12) 0.9584(3) 0.0257(7) Uani 1 1 d . . .
H16A H 0.2586 0.1807 0.9438 0.031 Uiso 1 1 calc R . .
H16B H 0.2979 0.1418 1.0408 0.031 Uiso 1 1 calc R . .
C17 C 0.5149(5) 0.15580(13) 0.9491(4) 0.0286(8) Uani 1 1 d . . .
H17A H 0.5625 0.1803 1.0010 0.043 Uiso 1 1 calc R . .
H17B H 0.5353 0.1626 0.8665 0.043 Uiso 1 1 calc R . .
H17C H 0.5757 0.1276 0.9736 0.043 Uiso 1 1 calc R . .
C18 C 0.3045(5) 0.07030(11) 0.8934(3) 0.0248(7) Uani 1 1 d . . .
H18A H 0.2427 0.0491 0.8354 0.030 Uiso 1 1 calc R . .
H18B H 0.4318 0.0716 0.8775 0.030 Uiso 1 1 calc R . .
C19 C 0.2942(6) 0.05181(14) 1.0178(4) 0.0302(8) Uani 1 1 d . . .
H19A H 0.3464 0.0215 1.0232 0.045 Uiso 1 1 calc R . .
H19B H 0.1688 0.0504 1.0347 0.045 Uiso 1 1 calc R . .
H19C H 0.3608 0.0716 1.0759 0.045 Uiso 1 1 calc R . .
C20 C 0.0249(5) 0.11656(13) 0.8941(4) 0.0276(8) Uani 1 1 d . . .
H20A H 0.0157 0.1117 0.9801 0.033 Uiso 1 1 calc R . .
H20B H -0.0266 0.1465 0.8732 0.033 Uiso 1 1 calc R . .
C21 C -0.0863(5) 0.08119(15) 0.8247(4) 0.0340(9) Uani 1 1 d . . .
H21A H -0.2125 0.0850 0.8382 0.051 Uiso 1 1 calc R . .
H21B H -0.0456 0.0512 0.8513 0.051 Uiso 1 1 calc R . .
H21C H -0.0730 0.0845 0.7396 0.051 Uiso 1 1 calc R . .


_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 C13 1.899(4) . ?
Re1 C10 1.978(4) . ?
Re1 C11 1.984(4) . ?
Re1 C12 2.007(4) . ?
Re1 C1 2.214(3) . ?
Re1 I1 2.8321(3) . ?
Cr1 C7 1.824(4) . ?
Cr1 C8 1.836(4) . ?
Cr1 C9 1.838(4) . ?
Cr1 C5 2.224(4) . ?
Cr1 C3 2.231(4) . ?
Cr1 C4 2.238(4) . ?
Cr1 C6 2.239(3) . ?
Cr1 C2 2.240(4) . ?
Cr1 C1 2.321(3) . ?
O1 C7 1.169(5) . ?
O2 C8 1.156(5) . ?
O3 C9 1.164(5) . ?
O4 C10 1.140(4) . ?
O5 C11 1.141(4) . ?
O6 C12 1.137(4) . ?
O7 C13 1.157(5) . ?
C1 C6 1.424(5) . ?
C1 C2 1.436(5) . ?
C2 C3 1.401(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.419(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.392(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.424(5) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
N1 C14 1.519(4) . ?
N1 C16 1.521(5) . ?
N1 C18 1.525(4) . ?
N1 C20 1.526(5) . ?
C14 C15 1.511(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.513(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.516(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.512(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C13 Re1 C10 92.25(14) . . ?
C13 Re1 C11 90.05(15) . . ?
C10 Re1 C11 94.11(14) . . ?
C13 Re1 C12 89.82(15) . . ?
C10 Re1 C12 92.95(14) . . ?
C11 Re1 C12 172.94(14) . . ?
C13 Re1 C1 93.09(13) . . ?
C10 Re1 C1 174.66(14) . . ?
C11 Re1 C1 85.97(13) . . ?
C12 Re1 C1 86.99(13) . . ?
C13 Re1 I1 177.20(10) . . ?
C10 Re1 I1 85.24(11) . . ?
C11 Re1 I1 88.89(10) . . ?
C12 Re1 I1 91.56(11) . . ?
C1 Re1 I1 89.42(9) . . ?
C7 Cr1 C8 84.73(17) . . ?
C7 Cr1 C9 86.88(17) . . ?
C8 Cr1 C9 90.94(17) . . ?
C7 Cr1 C5 156.37(15) . . ?
C8 Cr1 C5 91.65(16) . . ?
C9 Cr1 C5 116.57(16) . . ?
C7 Cr1 C3 118.86(16) . . ?
C8 Cr1 C3 156.28(16) . . ?
C9 Cr1 C3 92.65(16) . . ?
C5 Cr1 C3 65.85(15) . . ?
C7 Cr1 C4 155.76(16) . . ?
C8 Cr1 C4 119.48(16) . . ?
C9 Cr1 C4 91.30(16) . . ?
C5 Cr1 C4 36.35(14) . . ?
C3 Cr1 C4 37.03(15) . . ?
C7 Cr1 C6 119.24(14) . . ?
C8 Cr1 C6 89.14(15) . . ?
C9 Cr1 C6 153.75(16) . . ?
C5 Cr1 C6 37.22(13) . . ?
C3 Cr1 C6 77.47(14) . . ?
C4 Cr1 C6 66.11(14) . . ?
C7 Cr1 C2 93.88(15) . . ?
C8 Cr1 C2 149.47(15) . . ?
C9 Cr1 C2 119.49(16) . . ?
C5 Cr1 C2 77.54(14) . . ?
C3 Cr1 C2 36.52(13) . . ?
C4 Cr1 C2 66.13(14) . . ?
C6 Cr1 C2 64.94(13) . . ?
C7 Cr1 C1 93.16(14) . . ?
C8 Cr1 C1 112.88(14) . . ?
C9 Cr1 C1 156.10(15) . . ?
C5 Cr1 C1 66.76(13) . . ?
C3 Cr1 C1 66.46(13) . . ?
C4 Cr1 C1 78.96(13) . . ?
C6 Cr1 C1 36.33(12) . . ?
C2 Cr1 C1 36.63(12) . . ?
C6 C1 C2 114.5(3) . . ?
C6 C1 Re1 124.0(2) . . ?
C2 C1 Re1 121.5(2) . . ?
C6 C1 Cr1 68.69(19) . . ?
C2 C1 Cr1 68.60(19) . . ?
Re1 C1 Cr1 132.85(16) . . ?
C3 C2 C1 123.3(3) . . ?
C3 C2 Cr1 71.4(2) . . ?
C1 C2 Cr1 74.8(2) . . ?
C3 C2 H2 117.9 . . ?
C1 C2 H2 117.9 . . ?
Cr1 C2 H2 117.9 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 Cr1 72.1(2) . . ?
C4 C3 Cr1 71.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
Cr1 C3 H3 119.6 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 Cr1 71.3(2) . . ?
C3 C4 Cr1 71.2(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
Cr1 C4 H4 120.1 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 Cr1 72.4(2) . . ?
C6 C5 Cr1 72.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
Cr1 C5 H5 119.5 . . ?
C5 C6 C1 122.9(3) . . ?
C5 C6 Cr1 70.8(2) . . ?
C1 C6 Cr1 75.0(2) . . ?
C5 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
Cr1 C6 H6 118.1 . . ?
O1 C7 Cr1 175.5(3) . . ?
O2 C8 Cr1 177.0(3) . . ?
O3 C9 Cr1 179.3(4) . . ?
O4 C10 Re1 179.2(3) . . ?
O5 C11 Re1 176.1(3) . . ?
O6 C12 Re1 176.3(3) . . ?
O7 C13 Re1 178.6(3) . . ?
C14 N1 C16 110.5(3) . . ?
C14 N1 C18 106.8(3) . . ?
C16 N1 C18 110.5(3) . . ?
C14 N1 C20 111.0(3) . . ?
C16 N1 C20 107.5(3) . . ?
C18 N1 C20 110.6(3) . . ?
C15 C14 N1 115.6(3) . . ?
C15 C14 H14A 108.4 . . ?
N1 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
N1 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 114.6(3) . . ?
C17 C16 H16A 108.6 . . ?
N1 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
N1 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 114.5(3) . . ?
C19 C18 H18A 108.6 . . ?
N1 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
N1 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N1 114.8(3) . . ?
C21 C20 H20A 108.6 . . ?
N1 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
N1 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
C13 Re1 C1 C6 142.8(3) . . . . ?
C11 Re1 C1 C6 52.9(3) . . . . ?
C12 Re1 C1 C6 -127.6(3) . . . . ?
I1 Re1 C1 C6 -36.0(3) . . . . ?
C13 Re1 C1 C2 -38.0(3) . . . . ?
C11 Re1 C1 C2 -127.8(3) . . . . ?
C12 Re1 C1 C2 51.7(3) . . . . ?
I1 Re1 C1 C2 143.3(3) . . . . ?
C13 Re1 C1 Cr1 51.2(2) . . . . ?
C11 Re1 C1 Cr1 -38.7(2) . . . . ?
C12 Re1 C1 Cr1 140.8(2) . . . . ?
I1 Re1 C1 Cr1 -127.6(2) . . . . ?
C7 Cr1 C1 C6 -138.6(2) . . . . ?
C8 Cr1 C1 C6 -53.0(2) . . . . ?
C9 Cr1 C1 C6 131.9(4) . . . . ?
C5 Cr1 C1 C6 28.5(2) . . . . ?
C3 Cr1 C1 C6 101.1(2) . . . . ?
C4 Cr1 C1 C6 64.5(2) . . . . ?
C2 Cr1 C1 C6 129.1(3) . . . . ?
C7 Cr1 C1 C2 92.3(2) . . . . ?
C8 Cr1 C1 C2 177.9(2) . . . . ?
C9 Cr1 C1 C2 2.8(5) . . . . ?
C5 Cr1 C1 C2 -100.6(2) . . . . ?
C3 Cr1 C1 C2 -28.0(2) . . . . ?
C4 Cr1 C1 C2 -64.6(2) . . . . ?
C6 Cr1 C1 C2 -129.1(3) . . . . ?
C7 Cr1 C1 Re1 -21.5(2) . . . . ?
C8 Cr1 C1 Re1 64.1(3) . . . . ?
C9 Cr1 C1 Re1 -110.9(4) . . . . ?
C5 Cr1 C1 Re1 145.7(3) . . . . ?
C3 Cr1 C1 Re1 -141.7(3) . . . . ?
C4 Cr1 C1 Re1 -178.4(2) . . . . ?
C6 Cr1 C1 Re1 117.2(3) . . . . ?
C2 Cr1 C1 Re1 -113.7(3) . . . . ?
C6 C1 C2 C3 2.4(5) . . . . ?
Re1 C1 C2 C3 -177.0(3) . . . . ?
Cr1 C1 C2 C3 55.0(3) . . . . ?
C6 C1 C2 Cr1 -52.6(3) . . . . ?
Re1 C1 C2 Cr1 128.1(2) . . . . ?
C7 Cr1 C2 C3 136.2(3) . . . . ?
C8 Cr1 C2 C3 -137.6(3) . . . . ?
C9 Cr1 C2 C3 47.6(3) . . . . ?
C5 Cr1 C2 C3 -66.1(2) . . . . ?
C4 Cr1 C2 C3 -29.6(2) . . . . ?
C6 Cr1 C2 C3 -103.2(3) . . . . ?
C1 Cr1 C2 C3 -133.7(3) . . . . ?
C7 Cr1 C2 C1 -90.1(2) . . . . ?
C8 Cr1 C2 C1 -3.9(4) . . . . ?
C9 Cr1 C2 C1 -178.7(2) . . . . ?
C5 Cr1 C2 C1 67.7(2) . . . . ?
C3 Cr1 C2 C1 133.7(3) . . . . ?
C4 Cr1 C2 C1 104.1(2) . . . . ?
C6 Cr1 C2 C1 30.5(2) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
Cr1 C2 C3 C4 55.5(3) . . . . ?
C1 C2 C3 Cr1 -56.5(3) . . . . ?
C7 Cr1 C3 C2 -52.1(3) . . . . ?
C8 Cr1 C3 C2 121.6(4) . . . . ?
C9 Cr1 C3 C2 -140.0(3) . . . . ?
C5 Cr1 C3 C2 102.0(3) . . . . ?
C4 Cr1 C3 C2 131.4(3) . . . . ?
C6 Cr1 C3 C2 64.6(2) . . . . ?
C1 Cr1 C3 C2 28.0(2) . . . . ?
C7 Cr1 C3 C4 176.5(2) . . . . ?
C8 Cr1 C3 C4 -9.7(5) . . . . ?
C9 Cr1 C3 C4 88.7(2) . . . . ?
C5 Cr1 C3 C4 -29.4(2) . . . . ?
C6 Cr1 C3 C4 -66.8(2) . . . . ?
C2 Cr1 C3 C4 -131.4(3) . . . . ?
C1 Cr1 C3 C4 -103.3(2) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
Cr1 C3 C4 C5 54.8(3) . . . . ?
C2 C3 C4 Cr1 -55.6(3) . . . . ?
C7 Cr1 C4 C5 -138.3(4) . . . . ?
C8 Cr1 C4 C5 44.6(3) . . . . ?
C9 Cr1 C4 C5 136.4(2) . . . . ?
C3 Cr1 C4 C5 -130.9(3) . . . . ?
C6 Cr1 C4 C5 -29.8(2) . . . . ?
C2 Cr1 C4 C5 -101.7(2) . . . . ?
C1 Cr1 C4 C5 -65.6(2) . . . . ?
C7 Cr1 C4 C3 -7.4(5) . . . . ?
C8 Cr1 C4 C3 175.5(2) . . . . ?
C9 Cr1 C4 C3 -92.7(2) . . . . ?
C5 Cr1 C4 C3 130.9(3) . . . . ?
C6 Cr1 C4 C3 101.1(2) . . . . ?
C2 Cr1 C4 C3 29.2(2) . . . . ?
C1 Cr1 C4 C3 65.4(2) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
Cr1 C4 C5 C6 55.9(3) . . . . ?
C3 C4 C5 Cr1 -54.8(3) . . . . ?
C7 Cr1 C5 C4 137.1(4) . . . . ?
C8 Cr1 C5 C4 -142.3(2) . . . . ?
C9 Cr1 C5 C4 -50.4(3) . . . . ?
C3 Cr1 C5 C4 29.9(2) . . . . ?
C6 Cr1 C5 C4 131.3(3) . . . . ?
C2 Cr1 C5 C4 66.5(2) . . . . ?
C1 Cr1 C5 C4 103.4(2) . . . . ?
C7 Cr1 C5 C6 5.8(5) . . . . ?
C8 Cr1 C5 C6 86.4(2) . . . . ?
C9 Cr1 C5 C6 178.3(2) . . . . ?
C3 Cr1 C5 C6 -101.4(2) . . . . ?
C4 Cr1 C5 C6 -131.3(3) . . . . ?
C2 Cr1 C5 C6 -64.8(2) . . . . ?
C1 Cr1 C5 C6 -27.9(2) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
Cr1 C5 C6 C1 56.5(3) . . . . ?
C4 C5 C6 Cr1 -56.0(3) . . . . ?
C2 C1 C6 C5 -2.1(5) . . . . ?
Re1 C1 C6 C5 177.3(3) . . . . ?
Cr1 C1 C6 C5 -54.6(3) . . . . ?
C2 C1 C6 Cr1 52.6(3) . . . . ?
Re1 C1 C6 Cr1 -128.1(2) . . . . ?
C7 Cr1 C6 C5 -177.3(2) . . . . ?
C8 Cr1 C6 C5 -93.9(2) . . . . ?
C9 Cr1 C6 C5 -3.5(4) . . . . ?
C3 Cr1 C6 C5 66.4(2) . . . . ?
C4 Cr1 C6 C5 29.1(2) . . . . ?
C2 Cr1 C6 C5 102.8(2) . . . . ?
C1 Cr1 C6 C5 133.5(3) . . . . ?
C7 Cr1 C6 C1 49.1(3) . . . . ?
C8 Cr1 C6 C1 132.6(2) . . . . ?
C9 Cr1 C6 C1 -137.0(3) . . . . ?
C5 Cr1 C6 C1 -133.5(3) . . . . ?
C3 Cr1 C6 C1 -67.1(2) . . . . ?
C4 Cr1 C6 C1 -104.4(2) . . . . ?
C2 Cr1 C6 C1 -30.7(2) . . . . ?
C16 N1 C14 C15 -55.2(4) . . . . ?
C18 N1 C14 C15 -175.4(3) . . . . ?
C20 N1 C14 C15 63.9(4) . . . . ?
C14 N1 C16 C17 -58.6(4) . . . . ?
C18 N1 C16 C17 59.4(4) . . . . ?
C20 N1 C16 C17 -179.8(3) . . . . ?
C14 N1 C18 C19 179.7(3) . . . . ?
C16 N1 C18 C19 59.5(4) . . . . ?
C20 N1 C18 C19 -59.4(4) . . . . ?
C14 N1 C20 C21 64.9(4) . . . . ?
C16 N1 C20 C21 -174.2(3) . . . . ?
C18 N1 C20 C21 -53.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 999498'
