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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1025768'
_audit_update_record             
;
2014-09-24 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C26 H23 N2 O5 Re)0.5(C2 H3 N)'
_chemical_formula_sum            'C28 H24.50 N2.50 O5 Re'
_chemical_formula_weight         662.20
_chemical_oxdiff_usercomment     'DJHC06 from acetonitrile'


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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P -1'
_symmetry_cell_setting           triclinic

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

_cell_length_a                   10.6380(7)
_cell_length_b                   12.5358(7)
_cell_length_c                   19.0696(13)
_cell_angle_alpha                95.970(5)
_cell_angle_beta                 96.832(5)
_cell_angle_gamma                99.253(5)
_cell_volume                     2472.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130.0
_cell_measurement_reflns_used    9459
_cell_measurement_theta_min      3.5940
_cell_measurement_theta_max      74.4518

_exptl_crystal_description       rod
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.1281
_exptl_crystal_size_mid          0.0591
_exptl_crystal_size_min          0.0427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    9.980
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
Numerical absorption correction based on gaussian integration over a multifaceted crystal model
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130.0
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17732
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         74.84
_reflns_number_total             9825
_reflns_number_gt                8121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0000P)²+2.4718P] 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         9825
_refine_ls_number_parameters     678
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.37132(2) 0.39557(2) 0.630852(13) 0.02227(7) Uani 1 1 d . . .
Re1' Re -0.08270(2) -0.17924(2) 0.647469(12) 0.02166(7) Uani 1 1 d . . .
O1' O 0.0022(4) -0.0251(4) 0.7073(2) 0.0282(9) Uani 1 1 d . . .
O1 O 0.3130(5) 0.5134(4) 0.7041(2) 0.0280(9) Uani 1 1 d . . .
C26' C -0.1411(6) -0.1136(5) 0.5651(3) 0.0291(13) Uani 1 1 d . . .
C27 C 0.4139(7) 0.2899(5) 0.5607(4) 0.0324(14) Uani 1 1 d . . .
N2' N 0.0128(5) -0.2585(4) 0.7348(2) 0.0212(9) Uani 1 1 d . . .
C1' C 0.1706(6) -0.1122(5) 0.5814(3) 0.0261(12) Uani 1 1 d . . .
H1' H 0.1260 -0.0629 0.5606 0.031 Uiso 1 1 calc R . .
N1' N 0.1109(5) -0.1787(4) 0.6222(2) 0.0214(9) Uani 1 1 d . . .
O4' O -0.3467(5) -0.1834(5) 0.6982(3) 0.0457(13) Uani 1 1 d . . .
O3' O -0.1901(6) -0.4022(4) 0.5638(3) 0.0439(13) Uani 1 1 d . . .
O5 O 0.3978(6) 0.5654(4) 0.5266(3) 0.0393(11) Uani 1 1 d . . .
C3' C 0.3603(7) -0.1884(6) 0.6001(3) 0.0334(14) Uani 1 1 d . . .
H3' H 0.4436 -0.1931 0.5915 0.040 Uiso 1 1 calc R . .
O2' O 0.0306(6) 0.0966(4) 0.8021(3) 0.0420(12) Uani 1 1 d . . .
C14 C 0.3947(6) -0.0174(8) 0.8780(4) 0.048(2) Uani 1 1 d D . .
O3 O 0.4388(6) 0.2294(4) 0.5193(3) 0.0463(13) Uani 1 1 d . . .
O4 O 0.6594(6) 0.4615(6) 0.6812(4) 0.0591(17) Uani 1 1 d . . .
O5' O -0.1725(5) -0.0776(4) 0.5155(3) 0.0380(11) Uani 1 1 d . . .
C22' C 0.2675(7) -0.9164(6) 1.0964(4) 0.0333(14) Uani 1 1 d . . .
H22' H 0.2928 -0.9716 1.1208 0.040 Uiso 1 1 calc R . .
C27' C -0.2502(7) -0.1808(6) 0.6790(3) 0.0338(15) Uani 1 1 d . . .
O2 O 0.3860(7) 0.6214(5) 0.8044(3) 0.0510(15) Uani 1 1 d . . .
C25 C 0.3871(6) 0.5006(5) 0.5640(3) 0.0283(12) Uani 1 1 d . . .
C2' C 0.2963(6) -0.1133(5) 0.5686(3) 0.0296(13) Uani 1 1 d . . .
H2' H 0.3360 -0.0659 0.5402 0.036 Uiso 1 1 calc R . .
N2 N 0.3270(5) 0.2748(4) 0.7087(2) 0.0221(9) Uani 1 1 d . A .
C17' C 0.0910(6) -0.6719(5) 0.9184(3) 0.0277(12) Uani 1 1 d . . .
H17' H 0.0715 -0.7414 0.8931 0.033 Uiso 1 1 calc R . .
N1 N 0.1639(5) 0.3376(4) 0.6075(3) 0.0262(10) Uani 1 1 d . . .
C28 C 0.6770(9) 0.0763(8) 0.6617(5) 0.053(2) Uani 1 1 d . . .
C10' C -0.0852(6) -0.3351(5) 0.7643(3) 0.0235(11) Uani 1 1 d . . .
H10A H -0.1485 -0.3728 0.7251 0.028 Uiso 1 1 calc R . .
H10B H -0.1294 -0.2922 0.7953 0.028 Uiso 1 1 calc R . .
C17 C 0.3746(8) -0.0849(7) 0.9364(4) 0.0277(17) Uani 0.739(12) 1 d PDU A 1
H17 H 0.3671 -0.0511 0.9811 0.033 Uiso 0.739(12) 1 calc PR A 1
C18 C 0.3670(8) -0.1946(7) 0.9264(4) 0.0290(18) Uani 0.739(12) 1 d PDU A 1
H18 H 0.3759 -0.2303 0.8825 0.035 Uiso 0.739(12) 1 calc PR A 1
C17A C 0.384(2) -0.1291(10) 0.8991(11) 0.026(3) Uani 0.261(12) 1 d PDU A 2
H17A H 0.3985 -0.1868 0.8679 0.032 Uiso 0.261(12) 1 calc PR A 2
C18A C 0.354(2) -0.1450(11) 0.9649(11) 0.030(3) Uani 0.261(12) 1 d PDU A 2
H18A H 0.3391 -0.0869 0.9954 0.036 Uiso 0.261(12) 1 calc PR A 2
C15' C 0.0625(6) -0.4763(5) 0.9149(3) 0.0277(12) Uani 1 1 d . . .
H15' H 0.0987 -0.4592 0.9624 0.033 Uiso 1 1 calc R . .
C16 C 0.4189(7) 0.1698(7) 0.8550(4) 0.0376(15) Uani 1 1 d . . .
H16 H 0.4279 0.2432 0.8720 0.045 Uiso 1 1 calc R A .
C12' C -0.0456(6) -0.5250(5) 0.7732(3) 0.0253(11) Uani 1 1 d . . .
H12' H -0.0814 -0.5421 0.7256 0.030 Uiso 1 1 calc R . .
C5' C 0.1762(6) -0.2491(5) 0.6539(3) 0.0264(12) Uani 1 1 d . . .
C11' C -0.0339(5) -0.4201(5) 0.8059(3) 0.0213(10) Uani 1 1 d . . .
C26 C 0.5518(7) 0.4387(6) 0.6618(4) 0.0344(14) Uani 1 1 d . . .
C6 C 0.2239(6) 0.1893(5) 0.6680(3) 0.0275(12) Uani 1 1 d . . .
H6A H 0.1861 0.1423 0.7001 0.033 Uiso 1 1 calc R . .
H6B H 0.2596 0.1450 0.6333 0.033 Uiso 1 1 calc R . .
C11 C 0.4219(6) 0.1391(5) 0.7824(3) 0.0268(12) Uani 1 1 d . A .
C23 C 0.3773(7) -0.4195(6) 1.0389(4) 0.0350(14) Uani 1 1 d . . .
H23 H 0.4132 -0.4825 1.0367 0.042 Uiso 1 1 calc R . .
C7 C 0.2732(6) 0.3267(5) 0.7698(3) 0.0250(11) Uani 1 1 d . . .
H7A H 0.2576 0.2740 0.8030 0.030 Uiso 1 1 calc R . .
H7B H 0.1909 0.3449 0.7522 0.030 Uiso 1 1 calc R . .
C9 C 0.3544(7) 0.5291(5) 0.7715(3) 0.0313(13) Uani 1 1 d . . .
C18' C 0.1522(6) -0.6623(5) 0.9847(3) 0.0279(12) Uani 1 1 d . . .
H18' H 0.1720 -0.5925 1.0095 0.033 Uiso 1 1 calc R . .
C25' C -0.1493(6) -0.3172(6) 0.5945(3) 0.0308(13) Uani 1 1 d . . .
C8 C 0.3593(6) 0.4293(5) 0.8098(3) 0.0296(13) Uani 1 1 d . . .
H8A H 0.3335 0.4434 0.8565 0.036 Uiso 1 1 calc R . .
H8B H 0.4473 0.4167 0.8165 0.036 Uiso 1 1 calc R . .
C23' C 0.1758(7) -0.9419(6) 1.0354(4) 0.0347(14) Uani 1 1 d . . .
H23' H 0.1399 -1.0142 1.0193 0.042 Uiso 1 1 calc R . .
C6' C 0.1018(6) -0.3209(5) 0.6987(3) 0.0255(11) Uani 1 1 d . . .
H6'1 H 0.1607 -0.3446 0.7342 0.031 Uiso 1 1 calc R . .
H6'2 H 0.0525 -0.3849 0.6690 0.031 Uiso 1 1 calc R . .
C13 C 0.4044(7) -0.0478(6) 0.8071(5) 0.0441(19) Uani 1 1 d . A .
H13 H 0.4033 -0.1206 0.7909 0.053 Uiso 1 1 calc R . .
C10 C 0.4430(6) 0.2244(5) 0.7323(3) 0.0273(12) Uani 1 1 d . . .
H10C H 0.4722 0.1915 0.6903 0.033 Uiso 1 1 calc R A .
H10D H 0.5117 0.2823 0.7555 0.033 Uiso 1 1 calc R . .
C5 C 0.1210(6) 0.2434(5) 0.6302(3) 0.0253(11) Uani 1 1 d . . .
C13' C -0.0046(6) -0.6061(5) 0.8104(3) 0.0247(11) Uani 1 1 d . . .
H13' H -0.0146 -0.6768 0.7876 0.030 Uiso 1 1 calc R . .
C20' C 0.2802(7) -0.7260(6) 1.0832(3) 0.0321(13) Uani 1 1 d . . .
H20' H 0.3141 -0.6535 1.1000 0.039 Uiso 1 1 calc R . .
C7' C 0.0940(5) -0.1772(5) 0.7917(3) 0.0234(11) Uani 1 1 d . . .
H7'1 H 0.1687 -0.1434 0.7724 0.028 Uiso 1 1 calc R . .
H7'2 H 0.1245 -0.2157 0.8301 0.028 Uiso 1 1 calc R . .
N3 N 0.6275(9) 0.0498(8) 0.6057(5) 0.063(2) Uani 1 1 d . . .
C12 C 0.4158(6) 0.0302(5) 0.7594(4) 0.0308(13) Uani 1 1 d . . .
H12 H 0.4194 0.0082 0.7117 0.037 Uiso 1 1 calc R A .
C1 C 0.0773(6) 0.3925(5) 0.5775(3) 0.0272(12) Uani 1 1 d . . .
H1 H 0.1072 0.4595 0.5631 0.033 Uiso 1 1 calc R . .
C24 C 0.3926(7) -0.3509(7) 0.9868(4) 0.0407(16) Uani 1 1 d . A .
H24 H 0.4375 -0.3698 0.9498 0.049 Uiso 1 1 calc R . .
C21 C 0.2556(7) -0.3011(7) 1.0963(4) 0.0428(17) Uani 1 1 d . . .
H21 H 0.2083 -0.2838 1.1325 0.051 Uiso 1 1 calc R . .
C14' C 0.0514(6) -0.5821(5) 0.8819(3) 0.0262(12) Uani 1 1 d . . .
C9' C 0.0186(6) 0.0006(5) 0.7754(3) 0.0266(12) Uani 1 1 d . . .
C4 C -0.0074(6) 0.1973(5) 0.6218(3) 0.0297(13) Uani 1 1 d . . .
H4 H -0.0343 0.1306 0.6374 0.036 Uiso 1 1 calc R . .
C19 C 0.3438(6) -0.2567(7) 0.9882(4) 0.0430(18) Uani 1 1 d D . .
C3 C -0.0960(6) 0.2541(6) 0.5890(3) 0.0320(13) Uani 1 1 d . . .
H3 H -0.1832 0.2248 0.5818 0.038 Uiso 1 1 calc R . .
C2 C -0.0532(7) 0.3547(6) 0.5671(3) 0.0344(14) Uani 1 1 d . . .
H2 H -0.1106 0.3948 0.5463 0.041 Uiso 1 1 calc R . .
C24' C 0.1384(6) -0.8604(5) 0.9990(3) 0.0295(12) Uani 1 1 d . . .
H24' H 0.0775 -0.8783 0.9585 0.035 Uiso 1 1 calc R . .
C15 C 0.4029(7) 0.0931(7) 0.9016(4) 0.0449(19) Uani 1 1 d . A .
H15 H 0.3976 0.1152 0.9491 0.054 Uiso 1 1 calc R . .
C8' C 0.0290(6) -0.0889(5) 0.8224(3) 0.0275(12) Uani 1 1 d . . .
H8'1 H 0.0768 -0.0569 0.8684 0.033 Uiso 1 1 calc R . .
H8'2 H -0.0566 -0.1210 0.8302 0.033 Uiso 1 1 calc R . .
C21' C 0.3205(6) -0.8082(6) 1.1203(4) 0.0352(14) Uani 1 1 d . . .
H21' H 0.3821 -0.7905 1.1604 0.042 Uiso 1 1 calc R . .
C22 C 0.3096(7) -0.3952(5) 1.0935(3) 0.0336(14) Uani 1 1 d . . .
H22 H 0.2999 -0.4412 1.1285 0.040 Uiso 1 1 calc R . .
C19' C 0.1912(6) -0.7504(5) 1.0223(3) 0.0273(12) Uani 1 1 d . . .
C16' C 0.0207(6) -0.3955(5) 0.8784(3) 0.0238(11) Uani 1 1 d . . .
H16' H 0.0286 -0.3252 0.9015 0.029 Uiso 1 1 calc R . .
C29 C 0.7394(10) 0.1156(12) 0.7344(6) 0.080(4) Uani 1 1 d . . .
H29A H 0.7080 0.0661 0.7660 0.120 Uiso 1 1 calc R . .
H29B H 0.7205 0.1865 0.7485 0.120 Uiso 1 1 calc R . .
H29C H 0.8308 0.1201 0.7363 0.120 Uiso 1 1 calc R . .
C20 C 0.2736(7) -0.2335(6) 1.0436(6) 0.051(2) Uani 1 1 d . A .
H20 H 0.2376 -0.1705 1.0454 0.061 Uiso 1 1 calc R . .
C4' C 0.3024(7) -0.2554(6) 0.6436(4) 0.0334(13) Uani 1 1 d . . .
H4' H 0.3462 -0.3040 0.6658 0.040 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 C26 1.913(7) . ?
Re1 C25 1.927(7) . ?
Re1 C27 1.928(7) . ?
Re1 O1 2.142(4) . ?
Re1 N1 2.186(5) . ?
Re1 N2 2.262(5) . ?
Re1' C25' 1.893(7) . ?
Re1' C26' 1.931(6) . ?
Re1' C27' 1.945(8) . ?
Re1' O1' 2.141(4) . ?
Re1' N1' 2.170(5) . ?
Re1' N2' 2.249(5) . ?
O1' C9' 1.289(8) . ?
O1 C9 1.292(8) . ?
C26' O5' 1.128(8) . ?
C27 O3 1.121(9) . ?
N2' C7' 1.492(7) . ?
N2' C10' 1.503(7) . ?
N2' C6' 1.505(7) . ?
C1' N1' 1.337(8) . ?
C1' C2' 1.389(9) . ?
N1' C5' 1.354(8) . ?
O4' C27' 1.127(9) . ?
O3' C25' 1.153(9) . ?
O5 C25 1.137(9) . ?
C3' C4' 1.369(10) . ?
C3' C2' 1.393(10) . ?
O2' C9' 1.237(8) . ?
C14 C13 1.387(13) . ?
C14 C15 1.397(14) . ?
C14 C17 1.482(10) . ?
C14 C17A 1.487(11) . ?
O4 C26 1.141(9) . ?
C22' C21' 1.388(11) . ?
C22' C23' 1.400(10) . ?
O2 C9 1.233(9) . ?
N2 C6 1.484(8) . ?
N2 C7 1.494(8) . ?
N2 C10 1.518(7) . ?
C17' C18' 1.335(9) . ?
C17' C14' 1.476(8) . ?
N1 C5 1.330(8) . ?
N1 C1 1.345(8) . ?
C28 N3 1.123(13) . ?
C28 C29 1.463(14) . ?
C10' C11' 1.524(8) . ?
C17 C18 1.356(12) . ?
C18 C19 1.501(11) . ?
C17A C18A 1.359(13) . ?
C18A C19 1.505(12) . ?
C15' C16' 1.388(8) . ?
C15' C14' 1.389(9) . ?
C16 C15 1.380(10) . ?
C16 C11 1.403(10) . ?
C12' C11' 1.375(9) . ?
C12' C13' 1.395(8) . ?
C5' C4' 1.392(10) . ?
C5' C6' 1.502(8) . ?
C11' C16' 1.416(8) . ?
C6 C5 1.527(8) . ?
C11 C12 1.379(10) . ?
C11 C10 1.514(8) . ?
C23 C22 1.371(11) . ?
C23 C24 1.386(11) . ?
C7 C8 1.525(9) . ?
C9 C8 1.518(9) . ?
C18' C19' 1.466(9) . ?
C23' C24' 1.377(9) . ?
C13 C12 1.404(10) . ?
C5 C4 1.379(9) . ?
C13' C14' 1.402(8) . ?
C20' C19' 1.383(9) . ?
C20' C21' 1.403(9) . ?
C7' C8' 1.502(9) . ?
C1 C2 1.376(9) . ?
C24 C19 1.362(13) . ?
C21 C20 1.390(12) . ?
C21 C22 1.392(11) . ?
C9' C8' 1.517(9) . ?
C4 C3 1.398(9) . ?
C19 C20 1.399(13) . ?
C3 C2 1.394(10) . ?
C24' C19' 1.406(10) . ?

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
C26 Re1 C25 87.9(3) . . ?
C26 Re1 C27 87.5(3) . . ?
C25 Re1 C27 88.7(3) . . ?
C26 Re1 O1 95.8(3) . . ?
C25 Re1 O1 89.5(2) . . ?
C27 Re1 O1 176.2(2) . . ?
C26 Re1 N1 173.1(2) . . ?
C25 Re1 N1 98.7(2) . . ?
C27 Re1 N1 94.7(3) . . ?
O1 Re1 N1 82.25(19) . . ?
C26 Re1 N2 98.5(2) . . ?
C25 Re1 N2 172.9(2) . . ?
C27 Re1 N2 94.6(2) . . ?
O1 Re1 N2 86.80(18) . . ?
N1 Re1 N2 74.82(19) . . ?
C25' Re1' C26' 88.1(3) . . ?
C25' Re1' C27' 87.9(3) . . ?
C26' Re1' C27' 89.4(3) . . ?
C25' Re1' O1' 177.1(2) . . ?
C26' Re1' O1' 93.0(2) . . ?
C27' Re1' O1' 94.8(2) . . ?
C25' Re1' N1' 94.0(2) . . ?
C26' Re1' N1' 95.5(2) . . ?
C27' Re1' N1' 174.8(2) . . ?
O1' Re1' N1' 83.20(18) . . ?
C25' Re1' N2' 90.8(2) . . ?
C26' Re1' N2' 170.9(2) . . ?
C27' Re1' N2' 99.5(2) . . ?
O1' Re1' N2' 87.69(17) . . ?
N1' Re1' N2' 75.61(18) . . ?
C9' O1' Re1' 128.0(4) . . ?
C9 O1 Re1 123.4(4) . . ?
O5' C26' Re1' 177.3(6) . . ?
O3 C27 Re1 179.2(6) . . ?
C7' N2' C10' 111.9(4) . . ?
C7' N2' C6' 107.2(4) . . ?
C10' N2' C6' 110.2(4) . . ?
C7' N2' Re1' 112.4(3) . . ?
C10' N2' Re1' 110.5(3) . . ?
C6' N2' Re1' 104.2(3) . . ?
N1' C1' C2' 123.0(6) . . ?
C1' N1' C5' 118.8(5) . . ?
C1' N1' Re1' 125.4(4) . . ?
C5' N1' Re1' 115.7(4) . . ?
C4' C3' C2' 120.9(7) . . ?
C13 C14 C15 118.4(7) . . ?
C13 C14 C17 130.3(9) . . ?
C15 C14 C17 111.3(8) . . ?
C13 C14 C17A 95.8(10) . . ?
C15 C14 C17A 145.7(10) . . ?
C17 C14 C17A 34.6(9) . . ?
C21' C22' C23' 119.7(6) . . ?
O4' C27' Re1' 178.5(6) . . ?
O5 C25 Re1 177.5(6) . . ?
C1' C2' C3' 117.1(6) . . ?
C6 N2 C7 107.8(5) . . ?
C6 N2 C10 109.5(5) . . ?
C7 N2 C10 112.6(4) . . ?
C6 N2 Re1 104.4(3) . . ?
C7 N2 Re1 110.4(3) . . ?
C10 N2 Re1 111.8(4) . . ?
C18' C17' C14' 125.7(6) . . ?
C5 N1 C1 118.3(6) . . ?
C5 N1 Re1 115.9(4) . . ?
C1 N1 Re1 125.6(4) . . ?
N3 C28 C29 177.4(12) . . ?
N2' C10' C11' 116.2(5) . . ?
C18 C17 C14 121.8(8) . . ?
C17 C18 C19 118.2(7) . . ?
C18A C17A C14 118.5(11) . . ?
C17A C18A C19 119.9(11) . . ?
C16' C15' C14' 121.3(5) . . ?
C15 C16 C11 121.3(8) . . ?
C11' C12' C13' 120.9(5) . . ?
N1' C5' C4' 121.6(6) . . ?
N1' C5' C6' 115.3(5) . . ?
C4' C5' C6' 123.0(6) . . ?
C12' C11' C16' 118.8(5) . . ?
C12' C11' C10' 119.3(5) . . ?
C16' C11' C10' 121.8(5) . . ?
O4 C26 Re1 177.8(7) . . ?
N2 C6 C5 109.1(5) . . ?
C12 C11 C16 118.1(6) . . ?
C12 C11 C10 121.0(6) . . ?
C16 C11 C10 120.7(6) . . ?
C22 C23 C24 120.5(7) . . ?
N2 C7 C8 114.3(5) . . ?
O2 C9 O1 121.8(6) . . ?
O2 C9 C8 120.6(6) . . ?
O1 C9 C8 117.6(6) . . ?
C17' C18' C19' 126.7(6) . . ?
O3' C25' Re1' 178.3(6) . . ?
C9 C8 C7 113.3(5) . . ?
C24' C23' C22' 120.3(7) . . ?
C5' C6' N2' 109.4(5) . . ?
C14 C13 C12 120.7(8) . . ?
C11 C10 N2 115.9(5) . . ?
N1 C5 C4 123.2(6) . . ?
N1 C5 C6 115.5(5) . . ?
C4 C5 C6 121.4(5) . . ?
C12' C13' C14' 120.7(6) . . ?
C19' C20' C21' 121.4(7) . . ?
N2' C7' C8' 115.6(5) . . ?
C11 C12 C13 120.8(7) . . ?
N1 C1 C2 123.5(6) . . ?
C19 C24 C23 122.1(7) . . ?
C20 C21 C22 118.7(7) . . ?
C15' C14' C13' 118.3(6) . . ?
C15' C14' C17' 123.7(5) . . ?
C13' C14' C17' 118.0(6) . . ?
O2' C9' O1' 120.9(6) . . ?
O2' C9' C8' 120.5(6) . . ?
O1' C9' C8' 118.6(5) . . ?
C5 C4 C3 117.8(6) . . ?
C24 C19 C20 116.9(7) . . ?
C24 C19 C18 114.5(8) . . ?
C20 C19 C18 128.5(8) . . ?
C24 C19 C18A 146.4(11) . . ?
C20 C19 C18A 94.7(10) . . ?
C18 C19 C18A 36.8(9) . . ?
C2 C3 C4 119.9(6) . . ?
C1 C2 C3 117.3(6) . . ?
C23' C24' C19' 120.9(6) . . ?
C16 C15 C14 120.5(8) . . ?
C7' C8' C9' 113.4(5) . . ?
C22' C21' C20' 119.4(6) . . ?
C23 C22 C21 119.4(6) . . ?
C20' C19' C24' 118.4(6) . . ?
C20' C19' C18' 119.8(6) . . ?
C24' C19' C18' 121.8(5) . . ?
C15' C16' C11' 120.0(6) . . ?
C21 C20 C19 122.3(7) . . ?
C3' C4' C5' 118.4(6) . . ?

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
C25' Re1' O1' C9' -96(4) . . . . ?
C26' Re1' O1' C9' 151.5(6) . . . . ?
C27' Re1' O1' C9' 61.8(5) . . . . ?
N1' Re1' O1' C9' -113.3(5) . . . . ?
N2' Re1' O1' C9' -37.6(5) . . . . ?
C26 Re1 O1 C9 -49.3(6) . . . . ?
C25 Re1 O1 C9 -137.1(5) . . . . ?
C27 Re1 O1 C9 160(3) . . . . ?
N1 Re1 O1 C9 124.1(5) . . . . ?
N2 Re1 O1 C9 48.9(5) . . . . ?
C25' Re1' C26' O5' -55(12) . . . . ?
C27' Re1' C26' O5' -143(12) . . . . ?
O1' Re1' C26' O5' 122(12) . . . . ?
N1' Re1' C26' O5' 39(12) . . . . ?
N2' Re1' C26' O5' 28(13) . . . . ?
C26 Re1 C27 O3 -86(50) . . . . ?
C25 Re1 C27 O3 2(50) . . . . ?
O1 Re1 C27 O3 65(51) . . . . ?
N1 Re1 C27 O3 101(50) . . . . ?
N2 Re1 C27 O3 176(100) . . . . ?
C25' Re1' N2' C7' 175.0(4) . . . . ?
C26' Re1' N2' C7' 92.2(15) . . . . ?
C27' Re1' N2' C7' -97.0(4) . . . . ?
O1' Re1' N2' C7' -2.5(4) . . . . ?
N1' Re1' N2' C7' 81.0(4) . . . . ?
C25' Re1' N2' C10' -59.1(4) . . . . ?
C26' Re1' N2' C10' -141.9(14) . . . . ?
C27' Re1' N2' C10' 28.9(4) . . . . ?
O1' Re1' N2' C10' 123.3(4) . . . . ?
N1' Re1' N2' C10' -153.1(4) . . . . ?
C25' Re1' N2' C6' 59.3(4) . . . . ?
C26' Re1' N2' C6' -23.5(16) . . . . ?
C27' Re1' N2' C6' 147.3(4) . . . . ?
O1' Re1' N2' C6' -118.3(4) . . . . ?
N1' Re1' N2' C6' -34.7(3) . . . . ?
C2' C1' N1' C5' 1.4(9) . . . . ?
C2' C1' N1' Re1' 178.1(4) . . . . ?
C25' Re1' N1' C1' 112.0(5) . . . . ?
C26' Re1' N1' C1' 23.6(5) . . . . ?
C27' Re1' N1' C1' -136(3) . . . . ?
O1' Re1' N1' C1' -68.8(5) . . . . ?
N2' Re1' N1' C1' -158.2(5) . . . . ?
C25' Re1' N1' C5' -71.1(4) . . . . ?
C26' Re1' N1' C5' -159.6(4) . . . . ?
C27' Re1' N1' C5' 41(3) . . . . ?
O1' Re1' N1' C5' 108.0(4) . . . . ?
N2' Re1' N1' C5' 18.6(4) . . . . ?
C25' Re1' C27' O4' 72(27) . . . . ?
C26' Re1' C27' O4' 160(27) . . . . ?
O1' Re1' C27' O4' -107(27) . . . . ?
N1' Re1' C27' O4' -40(29) . . . . ?
N2' Re1' C27' O4' -19(27) . . . . ?
C26 Re1 C25 O5 -62(14) . . . . ?
C27 Re1 C25 O5 -150(14) . . . . ?
O1 Re1 C25 O5 34(14) . . . . ?
N1 Re1 C25 O5 116(14) . . . . ?
N2 Re1 C25 O5 92(14) . . . . ?
N1' C1' C2' C3' 0.3(9) . . . . ?
C4' C3' C2' C1' -2.1(10) . . . . ?
C26 Re1 N2 C6 -145.9(4) . . . . ?
C25 Re1 N2 C6 59.8(18) . . . . ?
C27 Re1 N2 C6 -57.8(4) . . . . ?
O1 Re1 N2 C6 118.7(4) . . . . ?
N1 Re1 N2 C6 35.9(4) . . . . ?
C26 Re1 N2 C7 98.6(4) . . . . ?
C25 Re1 N2 C7 -55.7(18) . . . . ?
C27 Re1 N2 C7 -173.3(4) . . . . ?
O1 Re1 N2 C7 3.2(4) . . . . ?
N1 Re1 N2 C7 -79.6(4) . . . . ?
C26 Re1 N2 C10 -27.6(4) . . . . ?
C25 Re1 N2 C10 178.1(16) . . . . ?
C27 Re1 N2 C10 60.5(4) . . . . ?
O1 Re1 N2 C10 -123.0(4) . . . . ?
N1 Re1 N2 C10 154.2(4) . . . . ?
C26 Re1 N1 C5 -35(2) . . . . ?
C25 Re1 N1 C5 162.8(4) . . . . ?
C27 Re1 N1 C5 73.4(5) . . . . ?
O1 Re1 N1 C5 -108.8(4) . . . . ?
N2 Re1 N1 C5 -20.1(4) . . . . ?
C26 Re1 N1 C1 140(2) . . . . ?
C25 Re1 N1 C1 -22.5(5) . . . . ?
C27 Re1 N1 C1 -111.9(5) . . . . ?
O1 Re1 N1 C1 65.8(5) . . . . ?
N2 Re1 N1 C1 154.6(5) . . . . ?
C7' N2' C10' C11' -72.7(6) . . . . ?
C6' N2' C10' C11' 46.5(6) . . . . ?
Re1' N2' C10' C11' 161.2(4) . . . . ?
C13 C14 C17 C18 2.4(13) . . . . ?
C15 C14 C17 C18 -178.3(7) . . . . ?
C17A C14 C17 C18 -3.4(16) . . . . ?
C14 C17 C18 C19 -178.7(7) . . . . ?
C13 C14 C17A C18A -170.6(19) . . . . ?
C15 C14 C17A C18A 13(3) . . . . ?
C17 C14 C17A C18A 4.9(13) . . . . ?
C14 C17A C18A C19 -179.4(14) . . . . ?
C1' N1' C5' C4' -1.5(9) . . . . ?
Re1' N1' C5' C4' -178.5(5) . . . . ?
C1' N1' C5' C6' -179.9(5) . . . . ?
Re1' N1' C5' C6' 3.0(6) . . . . ?
C13' C12' C11' C16' 0.0(9) . . . . ?
C13' C12' C11' C10' -177.3(5) . . . . ?
N2' C10' C11' C12' -100.8(6) . . . . ?
N2' C10' C11' C16' 82.0(7) . . . . ?
C25 Re1 C26 O4 -163(20) . . . . ?
C27 Re1 C26 O4 -74(20) . . . . ?
O1 Re1 C26 O4 108(20) . . . . ?
N1 Re1 C26 O4 35(22) . . . . ?
N2 Re1 C26 O4 20(20) . . . . ?
C7 N2 C6 C5 70.0(6) . . . . ?
C10 N2 C6 C5 -167.1(5) . . . . ?
Re1 N2 C6 C5 -47.3(5) . . . . ?
C15 C16 C11 C12 -3.7(10) . . . . ?
C15 C16 C11 C10 -178.4(6) . . . . ?
C6 N2 C7 C8 -170.0(5) . . . . ?
C10 N2 C7 C8 69.1(6) . . . . ?
Re1 N2 C7 C8 -56.6(5) . . . . ?
Re1 O1 C9 O2 137.2(7) . . . . ?
Re1 O1 C9 C8 -44.6(8) . . . . ?
C14' C17' C18' C19' 179.4(6) . . . . ?
C26' Re1' C25' O3' -156(22) . . . . ?
C27' Re1' C25' O3' -66(22) . . . . ?
O1' Re1' C25' O3' 91(22) . . . . ?
N1' Re1' C25' O3' 109(22) . . . . ?
N2' Re1' C25' O3' 33(22) . . . . ?
O2 C9 C8 C7 158.4(7) . . . . ?
O1 C9 C8 C7 -19.9(9) . . . . ?
N2 C7 C8 C9 77.8(7) . . . . ?
C21' C22' C23' C24' 0.2(10) . . . . ?
N1' C5' C6' N2' -35.2(7) . . . . ?
C4' C5' C6' N2' 146.3(6) . . . . ?
C7' N2' C6' C5' -72.4(6) . . . . ?
C10' N2' C6' C5' 165.6(5) . . . . ?
Re1' N2' C6' C5' 47.0(5) . . . . ?
C15 C14 C13 C12 -3.1(10) . . . . ?
C17 C14 C13 C12 176.1(7) . . . . ?
C17A C14 C13 C12 179.4(10) . . . . ?
C12 C11 C10 N2 107.4(7) . . . . ?
C16 C11 C10 N2 -78.1(7) . . . . ?
C6 N2 C10 C11 -62.6(7) . . . . ?
C7 N2 C10 C11 57.3(7) . . . . ?
Re1 N2 C10 C11 -177.8(4) . . . . ?
C1 N1 C5 C4 2.8(9) . . . . ?
Re1 N1 C5 C4 177.9(5) . . . . ?
C1 N1 C5 C6 -176.1(5) . . . . ?
Re1 N1 C5 C6 -1.0(7) . . . . ?
N2 C6 C5 N1 34.4(7) . . . . ?
N2 C6 C5 C4 -144.6(6) . . . . ?
C11' C12' C13' C14' -1.0(9) . . . . ?
C10' N2' C7' C8' -73.2(6) . . . . ?
C6' N2' C7' C8' 165.8(5) . . . . ?
Re1' N2' C7' C8' 51.9(6) . . . . ?
C16 C11 C12 C13 1.3(9) . . . . ?
C10 C11 C12 C13 175.9(6) . . . . ?
C14 C13 C12 C11 2.1(10) . . . . ?
C5 N1 C1 C2 -2.1(9) . . . . ?
Re1 N1 C1 C2 -176.7(5) . . . . ?
C22 C23 C24 C19 1.2(11) . . . . ?
C16' C15' C14' C13' -0.7(10) . . . . ?
C16' C15' C14' C17' -178.3(6) . . . . ?
C12' C13' C14' C15' 1.3(9) . . . . ?
C12' C13' C14' C17' 179.1(6) . . . . ?
C18' C17' C14' C15' -6.4(11) . . . . ?
C18' C17' C14' C13' 175.9(7) . . . . ?
Re1' O1' C9' O2' -157.1(5) . . . . ?
Re1' O1' C9' C8' 25.6(8) . . . . ?
N1 C5 C4 C3 -1.3(9) . . . . ?
C6 C5 C4 C3 177.6(6) . . . . ?
C23 C24 C19 C20 -2.0(11) . . . . ?
C23 C24 C19 C18 -178.5(6) . . . . ?
C23 C24 C19 C18A 156.0(17) . . . . ?
C17 C18 C19 C24 -151.9(8) . . . . ?
C17 C18 C19 C20 32.0(12) . . . . ?
C17 C18 C19 C18A 4.6(16) . . . . ?
C17A C18A C19 C24 38(3) . . . . ?
C17A C18A C19 C20 -162(2) . . . . ?
C17A C18A C19 C18 -3.2(13) . . . . ?
C5 C4 C3 C2 -1.0(10) . . . . ?
N1 C1 C2 C3 -0.1(10) . . . . ?
C4 C3 C2 C1 1.6(10) . . . . ?
C22' C23' C24' C19' -0.1(10) . . . . ?
C11 C16 C15 C14 2.7(11) . . . . ?
C13 C14 C15 C16 0.7(11) . . . . ?
C17 C14 C15 C16 -178.7(7) . . . . ?
C17A C14 C15 C16 176.2(17) . . . . ?
N2' C7' C8' C9' -78.3(6) . . . . ?
O2' C9' C8' C7' -143.4(6) . . . . ?
O1' C9' C8' C7' 33.9(8) . . . . ?
C23' C22' C21' C20' 0.7(10) . . . . ?
C19' C20' C21' C22' -1.7(10) . . . . ?
C24 C23 C22 C21 0.3(10) . . . . ?
C20 C21 C22 C23 -0.9(11) . . . . ?
C21' C20' C19' C24' 1.8(10) . . . . ?
C21' C20' C19' C18' -179.5(6) . . . . ?
C23' C24' C19' C20' -0.9(10) . . . . ?
C23' C24' C19' C18' -179.5(6) . . . . ?
C17' C18' C19' C20' 164.2(7) . . . . ?
C17' C18' C19' C24' -17.2(11) . . . . ?
C14' C15' C16' C11' -0.3(9) . . . . ?
C12' C11' C16' C15' 0.7(9) . . . . ?
C10' C11' C16' C15' 177.9(5) . . . . ?
C22 C21 C20 C19 0.1(12) . . . . ?
C24 C19 C20 C21 1.3(12) . . . . ?
C18 C19 C20 C21 177.3(8) . . . . ?
C18A C19 C20 C21 -166.6(11) . . . . ?
C2' C3' C4' C5' 2.0(10) . . . . ?
N1' C5' C4' C3' -0.2(10) . . . . ?
C6' C5' C4' C3' 178.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        74.84
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.142

# start Validation Reply Form
_vrf_PLAT410_shelxl              
;
PROBLEM: Short Intra H...H Contact H13 .. H17A .. 1.76 Ang. 
RESPONSE: H17A is part of a disordered  stilbene double bond and with
occupancy of 0.26, H13  is on a  carbon atom which has high anisotropic 
thermal motion dues to this  disorder but cannot be split into two sites.  
Therefore there is an apparent close contact due to this disorder.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1025769'
_audit_update_record             
;
2014-09-24 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H27 F3 N3 O6 Re S'
_chemical_formula_weight         824.83

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_cell_setting           monoclinic

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

_cell_length_a                   13.3527(3)
_cell_length_b                   14.7033(3)
_cell_length_c                   17.0611(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.244(2)
_cell_angle_gamma                90.00
_cell_volume                     3348.79(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    130.0
_cell_measurement_reflns_used    12336
_cell_measurement_theta_min      3.0112
_cell_measurement_theta_max      29.2577

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3575
_exptl_crystal_size_mid          0.2681
_exptl_crystal_size_min          0.2072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130.0
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22320
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.45
_reflns_number_total             7476
_reflns_number_gt                5979
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

_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)+(0.0453P)²+14.5625P] 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         7476
_refine_ls_number_parameters     362
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.0256(4) 0.3750(4) 0.0263(3) 0.0422(14) Uani 1 1 d . . .
H1 H 0.0493 0.3407 -0.0152 0.051 Uiso 1 1 calc R . .
C2 C -0.0747(5) 0.3983(5) 0.0260(4) 0.0522(17) Uani 1 1 d . . .
H2 H -0.1173 0.3795 -0.0148 0.063 Uiso 1 1 calc R . .
C3 C -0.1098(5) 0.4479(5) 0.0843(4) 0.0565(18) Uani 1 1 d . . .
H3 H -0.1769 0.4648 0.0846 0.068 Uiso 1 1 calc R . .
C4 C -0.0461(5) 0.4736(5) 0.1436(4) 0.0545(17) Uani 1 1 d . . .
H4 H -0.0700 0.5086 0.1846 0.065 Uiso 1 1 calc R . .
C5 C 0.0547(4) 0.4478(4) 0.1437(3) 0.0376(12) Uani 1 1 d . . .
C6 C 0.1225(5) 0.4690(5) 0.2113(4) 0.0512(16) Uani 1 1 d . . .
H6A H 0.0855 0.5010 0.2511 0.061 Uiso 1 1 calc R . .
H6B H 0.1762 0.5083 0.1943 0.061 Uiso 1 1 calc R . .
C7 C 0.1660(5) 0.3836(5) 0.2455(4) 0.0495(16) Uani 1 1 d . . .
H7A H 0.1782 0.3914 0.3014 0.059 Uiso 1 1 calc R . .
H7B H 0.1192 0.3338 0.2380 0.059 Uiso 1 1 calc R . .
C8 C 0.2838(5) 0.2631(4) 0.2276(3) 0.0465(15) Uani 1 1 d . . .
H8A H 0.3542 0.2517 0.2188 0.056 Uiso 1 1 calc R . .
H8B H 0.2713 0.2524 0.2826 0.056 Uiso 1 1 calc R . .
C9 C 0.2233(5) 0.2009(4) 0.1800(4) 0.0482(15) Uani 1 1 d . . .
C10 C 0.1892(6) 0.1199(5) 0.2058(4) 0.0614(19) Uani 1 1 d . . .
H10 H 0.1983 0.1028 0.2579 0.074 Uiso 1 1 calc R . .
C11 C 0.1405(6) 0.0633(5) 0.1532(5) 0.0616(19) Uani 1 1 d . . .
H11 H 0.1195 0.0068 0.1709 0.074 Uiso 1 1 calc R . .
C12 C 0.1216(6) 0.0848(6) 0.0781(5) 0.070(2) Uani 1 1 d . . .
H12 H 0.0886 0.0452 0.0438 0.084 Uiso 1 1 calc R . .
C13 C 0.1558(5) 0.1731(5) 0.0538(4) 0.0587(18) Uani 1 1 d . . .
H13 H 0.1436 0.1917 0.0024 0.070 Uiso 1 1 calc R . .
C14 C 0.3437(4) 0.4206(4) 0.2395(3) 0.0341(12) Uani 1 1 d . . .
H14A H 0.3313 0.4830 0.2237 0.041 Uiso 1 1 calc R . .
H14B H 0.4050 0.4013 0.2149 0.041 Uiso 1 1 calc R . .
C15 C 0.3613(5) 0.4192(4) 0.3274(3) 0.0442(15) Uani 1 1 d . A .
C16 C 0.4295(6) 0.3578(4) 0.3620(4) 0.058(2) Uani 1 1 d . . .
H16 H 0.4623 0.3160 0.3307 0.070 Uiso 1 1 calc R . .
C17 C 0.4484(8) 0.3586(5) 0.4419(4) 0.078(3) Uani 1 1 d . A .
H17 H 0.4925 0.3160 0.4633 0.094 Uiso 1 1 calc R . .
C18 C 0.4048(8) 0.4193(7) 0.4902(4) 0.087(4) Uani 1 1 d D . .
C19 C 0.3384(6) 0.4806(7) 0.4572(5) 0.080(3) Uani 1 1 d . A .
H19 H 0.3063 0.5221 0.4893 0.096 Uiso 1 1 calc R . .
C20 C 0.3178(6) 0.4820(5) 0.3746(4) 0.0587(19) Uani 1 1 d . . .
H20 H 0.2748 0.5255 0.3532 0.070 Uiso 1 1 calc R A .
C21 C 0.4409(7) 0.4060(7) 0.5750(5) 0.041(2) Uani 0.629(10) 1 d PDU A 1
H21 H 0.4864 0.3604 0.5885 0.049 Uiso 0.629(10) 1 calc PR A 1
C22 C 0.4059(8) 0.4606(7) 0.6276(5) 0.046(3) Uani 0.629(10) 1 d PDU A 1
H22 H 0.3632 0.5080 0.6134 0.055 Uiso 0.629(10) 1 calc PR A 1
C22' C 0.4419(14) 0.4159(12) 0.6274(6) 0.046(3) Uani 0.371(10) 1 d PDU A 2
H22' H 0.4848 0.3689 0.6137 0.055 Uiso 0.371(10) 1 calc PR A 2
C21' C 0.3878(12) 0.4555(11) 0.5731(6) 0.042(3) Uani 0.371(10) 1 d PDU A 2
H21' H 0.3425 0.5018 0.5836 0.050 Uiso 0.371(10) 1 calc PR A 2
C23 C 0.4366(6) 0.4450(6) 0.7129(4) 0.069(2) Uani 1 1 d D . .
C24 C 0.4992(6) 0.3825(5) 0.7492(4) 0.060(2) Uani 1 1 d . A .
H24 H 0.5321 0.3390 0.7197 0.072 Uiso 1 1 calc R . .
C25 C 0.5128(6) 0.3851(6) 0.8310(4) 0.063(2) Uani 1 1 d . . .
H25 H 0.5543 0.3424 0.8554 0.076 Uiso 1 1 calc R A .
C26 C 0.4666(6) 0.4485(6) 0.8750(4) 0.061(2) Uani 1 1 d . A .
H26 H 0.4761 0.4493 0.9292 0.074 Uiso 1 1 calc R . .
C27 C 0.4056(6) 0.5117(6) 0.8387(4) 0.065(2) Uani 1 1 d . . .
H27 H 0.3744 0.5560 0.8686 0.078 Uiso 1 1 calc R A .
C28 C 0.3900(6) 0.5101(6) 0.7584(5) 0.070(2) Uani 1 1 d . A .
H28 H 0.3481 0.5530 0.7347 0.084 Uiso 1 1 calc R . .
C29 C 0.3904(4) 0.3345(4) 0.0691(3) 0.0320(11) Uani 1 1 d . . .
C30 C 0.2434(4) 0.3516(4) -0.0357(3) 0.0351(12) Uani 1 1 d . . .
C31 C 0.2866(4) 0.4898(4) 0.0584(3) 0.0352(12) Uani 1 1 d . . .
N1 N 0.0905(3) 0.3996(3) 0.0838(2) 0.0326(9) Uani 1 1 d . . .
N2 N 0.2592(4) 0.3630(3) 0.2073(3) 0.0366(11) Uani 1 1 d . . .
N3 N 0.2037(4) 0.2279(4) 0.1022(3) 0.0425(12) Uani 1 1 d . . .
O1 O 0.4743(3) 0.3212(3) 0.0641(2) 0.0409(9) Uani 1 1 d . . .
O2 O 0.2396(3) 0.3419(3) -0.1029(2) 0.0490(11) Uani 1 1 d . . .
O3 O 0.3083(3) 0.5642(3) 0.0461(2) 0.0447(10) Uani 1 1 d . . .
Re1 Re 0.251079(15) 0.364746(14) 0.075317(11) 0.02812(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
C1 N1 1.345(7) . ?
C1 C2 1.383(9) . ?
C2 C3 1.327(10) . ?
C3 C4 1.361(10) . ?
C4 C5 1.399(9) . ?
C5 N1 1.339(7) . ?
C5 C6 1.484(8) . ?
C6 C7 1.496(9) . ?
C7 N2 1.450(8) . ?
C8 C9 1.456(9) . ?
C8 N2 1.542(8) . ?
C9 C10 1.352(9) . ?
C9 N3 1.405(8) . ?
C10 C11 1.375(10) . ?
C11 C12 1.338(11) . ?
C12 C13 1.440(12) . ?
C13 N3 1.311(9) . ?
C14 N2 1.505(7) . ?
C14 C15 1.514(7) . ?
C15 C20 1.363(9) . ?
C15 C16 1.402(9) . ?
C16 C17 1.381(9) . ?
C17 C18 1.354(14) . ?
C18 C19 1.376(14) . ?
C18 C21 1.528(10) . ?
C18 C21' 1.533(10) . ?
C19 C20 1.430(11) . ?
C21 C22 1.298(11) . ?
C22 C23 1.521(10) . ?
C22' C21' 1.300(11) . ?
C22' C23 1.524(10) . ?
C23 C24 1.380(12) . ?
C23 C28 1.388(12) . ?
C24 C25 1.404(9) . ?
C25 C26 1.354(12) . ?
C26 C27 1.374(11) . ?
C27 C28 1.382(10) . ?
C29 O1 1.142(7) . ?
C29 Re1 1.918(6) . ?
C30 O2 1.155(7) . ?
C30 Re1 1.905(6) . ?
C31 O3 1.153(7) . ?
C31 Re1 1.922(6) . ?
N1 Re1 2.213(4) . ?
N2 Re1 2.251(4) . ?
N3 Re1 2.162(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.0(6) . . ?
C3 C2 C1 119.4(6) . . ?
C2 C3 C4 119.0(6) . . ?
C3 C4 C5 120.8(6) . . ?
N1 C5 C4 120.1(5) . . ?
N1 C5 C6 118.8(5) . . ?
C4 C5 C6 121.0(6) . . ?
C5 C6 C7 110.6(5) . . ?
N2 C7 C6 109.2(5) . . ?
C9 C8 N2 111.1(5) . . ?
C10 C9 N3 119.9(7) . . ?
C10 C9 C8 124.0(6) . . ?
N3 C9 C8 116.0(5) . . ?
C9 C10 C11 118.6(7) . . ?
C12 C11 C10 124.0(8) . . ?
C11 C12 C13 115.7(7) . . ?
N3 C13 C12 121.7(7) . . ?
N2 C14 C15 117.0(4) . . ?
C20 C15 C16 118.0(6) . . ?
C20 C15 C14 121.1(6) . . ?
C16 C15 C14 120.7(6) . . ?
C17 C16 C15 120.8(8) . . ?
C18 C17 C16 122.3(8) . . ?
C17 C18 C19 117.7(7) . . ?
C17 C18 C21 111.2(9) . . ?
C19 C18 C21 131.2(9) . . ?
C17 C18 C21' 149.8(10) . . ?
C19 C18 C21' 92.4(9) . . ?
C21 C18 C21' 38.8(7) . . ?
C18 C19 C20 121.4(8) . . ?
C15 C20 C19 119.8(8) . . ?
C22 C21 C18 117.7(8) . . ?
C21 C22 C23 118.3(8) . . ?
C21' C22' C23 121.3(10) . . ?
C22' C21' C18 114.2(9) . . ?
C24 C23 C28 118.9(7) . . ?
C24 C23 C22 132.7(8) . . ?
C28 C23 C22 108.5(8) . . ?
C24 C23 C22' 101.7(9) . . ?
C28 C23 C22' 139.5(9) . . ?
C22 C23 C22' 31.0(7) . . ?
C23 C24 C25 119.5(8) . . ?
C26 C25 C24 121.3(8) . . ?
C25 C26 C27 119.2(7) . . ?
C28 C27 C26 120.7(8) . . ?
C27 C28 C23 120.4(8) . . ?
O1 C29 Re1 176.3(5) . . ?
O2 C30 Re1 178.6(5) . . ?
O3 C31 Re1 178.0(5) . . ?
C5 N1 C1 117.7(5) . . ?
C5 N1 Re1 122.3(4) . . ?
C1 N1 Re1 119.9(4) . . ?
C7 N2 C14 111.2(4) . . ?
C7 N2 C8 106.2(5) . . ?
C14 N2 C8 107.4(4) . . ?
C7 N2 Re1 115.1(4) . . ?
C14 N2 Re1 112.2(3) . . ?
C8 N2 Re1 104.0(3) . . ?
C13 N3 C9 120.0(6) . . ?
C13 N3 Re1 125.4(5) . . ?
C9 N3 Re1 114.5(4) . . ?
C30 Re1 C29 87.3(2) . . ?
C30 Re1 C31 87.5(2) . . ?
C29 Re1 C31 88.3(2) . . ?
C30 Re1 N3 96.2(2) . . ?
C29 Re1 N3 94.9(2) . . ?
C31 Re1 N3 175.3(2) . . ?
C30 Re1 N1 93.30(19) . . ?
C29 Re1 N1 179.42(18) . . ?
C31 Re1 N1 91.8(2) . . ?
N3 Re1 N1 85.01(18) . . ?
C30 Re1 N2 173.5(2) . . ?
C29 Re1 N2 91.6(2) . . ?
C31 Re1 N2 98.87(19) . . ?
N3 Re1 N2 77.57(18) . . ?
N1 Re1 N2 87.87(17) . . ?

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 C1 C2 C3 0.6(10) . . . . ?
C1 C2 C3 C4 -0.8(11) . . . . ?
C2 C3 C4 C5 -0.4(11) . . . . ?
C3 C4 C5 N1 2.0(10) . . . . ?
C3 C4 C5 C6 -174.8(6) . . . . ?
N1 C5 C6 C7 -56.0(8) . . . . ?
C4 C5 C6 C7 120.8(7) . . . . ?
C5 C6 C7 N2 90.3(6) . . . . ?
N2 C8 C9 C10 -145.7(7) . . . . ?
N2 C8 C9 N3 36.5(7) . . . . ?
N3 C9 C10 C11 3.7(11) . . . . ?
C8 C9 C10 C11 -174.1(7) . . . . ?
C9 C10 C11 C12 -2.4(13) . . . . ?
C10 C11 C12 C13 0.0(13) . . . . ?
C11 C12 C13 N3 1.0(12) . . . . ?
N2 C14 C15 C20 -92.7(7) . . . . ?
N2 C14 C15 C16 92.5(7) . . . . ?
C20 C15 C16 C17 2.7(11) . . . . ?
C14 C15 C16 C17 177.6(6) . . . . ?
C15 C16 C17 C18 -1.7(12) . . . . ?
C16 C17 C18 C19 1.1(12) . . . . ?
C16 C17 C18 C21 -178.7(8) . . . . ?
C16 C17 C18 C21' 176.6(15) . . . . ?
C17 C18 C19 C20 -1.6(12) . . . . ?
C21 C18 C19 C20 178.3(8) . . . . ?
C21' C18 C19 C20 -179.3(9) . . . . ?
C16 C15 C20 C19 -3.1(10) . . . . ?
C14 C15 C20 C19 -178.0(6) . . . . ?
C18 C19 C20 C15 2.6(11) . . . . ?
C17 C18 C21 C22 179.2(9) . . . . ?
C19 C18 C21 C22 -0.6(15) . . . . ?
C21' C18 C21 C22 -4.5(12) . . . . ?
C18 C21 C22 C23 176.7(8) . . . . ?
C23 C22' C21' C18 178.4(12) . . . . ?
C17 C18 C21' C22' 6(3) . . . . ?
C19 C18 C21' C22' -178.0(14) . . . . ?
C21 C18 C21' C22' -0.9(12) . . . . ?
C21 C22 C23 C24 1.6(15) . . . . ?
C21 C22 C23 C28 -179.4(9) . . . . ?
C21 C22 C23 C22' -1.1(15) . . . . ?
C21' C22' C23 C24 176.1(16) . . . . ?
C21' C22' C23 C28 -3(3) . . . . ?
C21' C22' C23 C22 -5.9(12) . . . . ?
C28 C23 C24 C25 1.2(10) . . . . ?
C22 C23 C24 C25 -179.8(8) . . . . ?
C22' C23 C24 C25 -178.4(9) . . . . ?
C23 C24 C25 C26 -0.8(10) . . . . ?
C24 C25 C26 C27 -0.2(10) . . . . ?
C25 C26 C27 C28 0.9(10) . . . . ?
C26 C27 C28 C23 -0.6(11) . . . . ?
C24 C23 C28 C27 -0.5(11) . . . . ?
C22 C23 C28 C27 -179.7(7) . . . . ?
C22' C23 C28 C27 178.9(13) . . . . ?
C4 C5 N1 C1 -2.2(8) . . . . ?
C6 C5 N1 C1 174.7(5) . . . . ?
C4 C5 N1 Re1 175.5(4) . . . . ?
C6 C5 N1 Re1 -7.6(7) . . . . ?
C2 C1 N1 C5 1.0(9) . . . . ?
C2 C1 N1 Re1 -176.8(5) . . . . ?
C6 C7 N2 C14 79.0(6) . . . . ?
C6 C7 N2 C8 -164.4(5) . . . . ?
C6 C7 N2 Re1 -50.0(6) . . . . ?
C15 C14 N2 C7 53.8(7) . . . . ?
C15 C14 N2 C8 -62.0(6) . . . . ?
C15 C14 N2 Re1 -175.7(4) . . . . ?
C9 C8 N2 C7 77.8(6) . . . . ?
C9 C8 N2 C14 -163.2(5) . . . . ?
C9 C8 N2 Re1 -44.0(5) . . . . ?
C12 C13 N3 C9 0.3(10) . . . . ?
C12 C13 N3 Re1 -176.2(5) . . . . ?
C10 C9 N3 C13 -2.8(10) . . . . ?
C8 C9 N3 C13 175.2(6) . . . . ?
C10 C9 N3 Re1 174.1(5) . . . . ?
C8 C9 N3 Re1 -7.9(7) . . . . ?
O2 C30 Re1 C29 52(22) . . . . ?
O2 C30 Re1 C31 141(22) . . . . ?
O2 C30 Re1 N3 -42(22) . . . . ?
O2 C30 Re1 N1 -128(22) . . . . ?
O2 C30 Re1 N2 -27(23) . . . . ?
O1 C29 Re1 C30 79(7) . . . . ?
O1 C29 Re1 C31 -8(7) . . . . ?
O1 C29 Re1 N3 175(100) . . . . ?
O1 C29 Re1 N1 -107(19) . . . . ?
O1 C29 Re1 N2 -107(7) . . . . ?
O3 C31 Re1 C30 -12(14) . . . . ?
O3 C31 Re1 C29 76(14) . . . . ?
O3 C31 Re1 N3 -152(12) . . . . ?
O3 C31 Re1 N1 -105(14) . . . . ?
O3 C31 Re1 N2 167(14) . . . . ?
C13 N3 Re1 C30 -18.9(6) . . . . ?
C9 N3 Re1 C30 164.4(4) . . . . ?
C13 N3 Re1 C29 -106.7(5) . . . . ?
C9 N3 Re1 C29 76.6(4) . . . . ?
C13 N3 Re1 C31 121(2) . . . . ?
C9 N3 Re1 C31 -55(3) . . . . ?
C13 N3 Re1 N1 73.9(5) . . . . ?
C9 N3 Re1 N1 -102.8(4) . . . . ?
C13 N3 Re1 N2 162.8(6) . . . . ?
C9 N3 Re1 N2 -13.9(4) . . . . ?
C5 N1 Re1 C30 -155.7(5) . . . . ?
C1 N1 Re1 C30 22.0(5) . . . . ?
C5 N1 Re1 C29 31(20) . . . . ?
C1 N1 Re1 C29 -151(19) . . . . ?
C5 N1 Re1 C31 -68.1(5) . . . . ?
C1 N1 Re1 C31 109.5(4) . . . . ?
C5 N1 Re1 N3 108.4(4) . . . . ?
C1 N1 Re1 N3 -73.9(4) . . . . ?
C5 N1 Re1 N2 30.7(4) . . . . ?
C1 N1 Re1 N2 -151.6(4) . . . . ?
C7 N2 Re1 C30 -100.8(18) . . . . ?
C14 N2 Re1 C30 130.7(17) . . . . ?
C8 N2 Re1 C30 14.9(19) . . . . ?
C7 N2 Re1 C29 179.8(4) . . . . ?
C14 N2 Re1 C29 51.2(4) . . . . ?
C8 N2 Re1 C29 -64.6(4) . . . . ?
C7 N2 Re1 C31 91.2(4) . . . . ?
C14 N2 Re1 C31 -37.3(4) . . . . ?
C8 N2 Re1 C31 -153.1(4) . . . . ?
C7 N2 Re1 N3 -85.6(4) . . . . ?
C14 N2 Re1 N3 145.9(4) . . . . ?
C8 N2 Re1 N3 30.1(4) . . . . ?
C7 N2 Re1 N1 -0.2(4) . . . . ?
C14 N2 Re1 N1 -128.8(4) . . . . ?
C8 N2 Re1 N1 115.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.734
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.139
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.018 0.922 1020 239 ' '
_platon_squeeze_details          
;
;

_vrf_PLAT051_shelxl              
;
PROBLEM: ALERT: Mu(calc) and Mu(CIF) Ratio Differs
RESPONSE: The deviation is a result of the application of the
SQUEEZE routine from PLATON to account for disordered triflate 
counterion that could not be reliably modelled by normal
techniques.
;

_vrf_CHEMW03_shelxl              
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The deviation is a result of the application of the
SQUEEZE routine from PLATON to account for disordered counterion
 that could not be reliably modelled by normal
techniques.  This also results in a number of other alerts.
;

_vrf_PLAT043_shelxl              
;
PROBLEM: Check Reported Molecular Weight ................    1678.51
RESPONSE: See Above.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/pentane'
