# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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 1051408'
_audit_update_record             
;
2015-02-26 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H62 N8 O20 Re4'
_chemical_formula_sum            'C98 H62 N8 O20 Re4'
_chemical_formula_weight         2416.36

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'
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   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'

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

_cell_length_a                   19.541(8)
_cell_length_b                   23.250(9)
_cell_length_c                   25.627(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.08(2)
_cell_angle_gamma                90.00
_cell_volume                     11188(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8519
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4664
_exptl_absorpt_coefficient_mu    4.375
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_T_max  0.8444
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41409
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9808
_reflns_number_gt                8887
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.0267P)²+94.9206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9808
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 0.519674(13) 0.822689(11) 0.799478(11) 0.04075(9) Uani 1 1 d . . .
Re2 Re 0.743260(13) 0.547796(12) 0.694943(15) 0.05621(11) Uani 1 1 d . . .
O1 O 0.5854(2) 0.81022(17) 0.74853(18) 0.0394(10) Uani 1 1 d . . .
O2 O 0.5340(2) 0.73457(19) 0.81031(18) 0.0447(11) Uani 1 1 d . . .
O3 O 0.6454(3) 0.8416(2) 0.9009(2) 0.0630(15) Uani 1 1 d . . .
O4 O 0.4166(3) 0.8353(3) 0.8699(2) 0.089(2) Uani 1 1 d . . .
O5 O 0.4976(3) 0.9526(2) 0.7817(2) 0.0728(17) Uani 1 1 d . . .
O6 O 0.7396(2) 0.63820(19) 0.69228(19) 0.0467(12) Uani 1 1 d . . .
O7 O 0.6814(2) 0.56029(18) 0.7502(2) 0.0488(12) Uani 1 1 d . . .
O8 O 0.8841(3) 0.5338(3) 0.7855(3) 0.111(3) Uani 1 1 d . . .
O9 O 0.7269(3) 0.4166(3) 0.6884(3) 0.090(2) Uani 1 1 d . . .
O10 O 0.8253(3) 0.5378(3) 0.6098(3) 0.092(2) Uani 1 1 d . . .
N1 N 0.4397(3) 0.7926(2) 0.7268(2) 0.0395(12) Uani 1 1 d . . .
N3 N 0.6391(3) 0.5588(2) 0.6351(2) 0.0432(14) Uani 1 1 d . . .
N4 N 0.5228(2) 0.5490(2) 0.5995(2) 0.0363(12) Uani 1 1 d . . .
N2 N 0.3664(3) 0.7283(2) 0.6748(2) 0.0398(12) Uani 1 1 d . . .
C1 C 0.4242(4) 0.8112(3) 0.6731(3) 0.0522(18) Uani 1 1 d . . .
C2 C 0.4483(5) 0.8588(4) 0.6513(4) 0.082(3) Uani 1 1 d . . .
H2 H 0.4812 0.8850 0.6734 0.099 Uiso 1 1 calc R . .
C3 C 0.4225(8) 0.8666(5) 0.5960(5) 0.138(6) Uani 1 1 d . . .
H3 H 0.4372 0.8994 0.5799 0.165 Uiso 1 1 calc R . .
C4 C 0.3756(8) 0.8278(4) 0.5631(4) 0.138(6) Uani 1 1 d . . .
H4 H 0.3593 0.8347 0.5252 0.166 Uiso 1 1 calc R . .
C5 C 0.3524(6) 0.7798(4) 0.5845(3) 0.085(3) Uani 1 1 d . . .
H5 H 0.3200 0.7535 0.5620 0.102 Uiso 1 1 calc R . .
C6 C 0.3784(4) 0.7710(3) 0.6404(3) 0.0526(19) Uani 1 1 d . . .
C7 C 0.4045(3) 0.7440(3) 0.7253(3) 0.0419(15) Uani 1 1 d . . .
H7 H 0.4058 0.7220 0.7568 0.050 Uiso 1 1 calc R . .
C8 C 0.3186(3) 0.6792(3) 0.6629(3) 0.0416(15) Uani 1 1 d . . .
H8A H 0.2689 0.6935 0.6532 0.050 Uiso 1 1 calc R . .
H8B H 0.3261 0.6557 0.6962 0.050 Uiso 1 1 calc R . .
C9 C 0.3273(3) 0.6409(2) 0.6174(2) 0.0305(13) Uani 1 1 d . . .
C10 C 0.2727(3) 0.6402(2) 0.5678(2) 0.0300(13) Uani 1 1 d . . .
C11 C 0.2788(3) 0.6037(2) 0.5264(2) 0.0273(12) Uani 1 1 d . . .
C12 C 0.3379(3) 0.5672(2) 0.5329(2) 0.0265(12) Uani 1 1 d . . .
C13 C 0.3916(3) 0.5681(2) 0.5822(2) 0.0292(13) Uani 1 1 d . . .
C14 C 0.3868(3) 0.6053(2) 0.6246(2) 0.0307(13) Uani 1 1 d . . .
C15 C 0.4436(3) 0.6047(3) 0.6784(3) 0.0436(16) Uani 1 1 d . . .
H15A H 0.4814 0.5777 0.6764 0.065 Uiso 1 1 calc R . .
H15B H 0.4226 0.5926 0.7072 0.065 Uiso 1 1 calc R . .
H15C H 0.4638 0.6434 0.6864 0.065 Uiso 1 1 calc R . .
C16 C 0.2058(3) 0.6768(3) 0.5597(3) 0.0417(15) Uani 1 1 d . . .
H16A H 0.1810 0.6791 0.5209 0.063 Uiso 1 1 calc R . .
H16B H 0.2192 0.7155 0.5740 0.063 Uiso 1 1 calc R . .
H16C H 0.1744 0.6592 0.5791 0.063 Uiso 1 1 calc R . .
C17 C 0.3400(3) 0.5265(3) 0.4873(3) 0.0379(14) Uani 1 1 d . . .
H17A H 0.2978 0.5326 0.4566 0.057 Uiso 1 1 calc R . .
H17B H 0.3406 0.4867 0.5000 0.057 Uiso 1 1 calc R . .
H17C H 0.3830 0.5339 0.4757 0.057 Uiso 1 1 calc R . .
C18 C 0.4511(3) 0.5239(3) 0.5915(3) 0.0369(14) Uani 1 1 d . . .
H18A H 0.4509 0.5007 0.6238 0.044 Uiso 1 1 calc R . .
H18B H 0.4411 0.4977 0.5598 0.044 Uiso 1 1 calc R . .
C19 C 0.5453(3) 0.5862(3) 0.5655(3) 0.0404(15) Uani 1 1 d . . .
C20 C 0.5111(4) 0.6141(4) 0.5184(3) 0.058(2) Uani 1 1 d . . .
H20 H 0.4612 0.6104 0.5028 0.069 Uiso 1 1 calc R . .
C21 C 0.5518(5) 0.6474(5) 0.4951(4) 0.088(3) Uani 1 1 d . . .
H21 H 0.5296 0.6670 0.4622 0.106 Uiso 1 1 calc R . .
C22 C 0.6257(5) 0.6537(5) 0.5182(4) 0.083(3) Uani 1 1 d . . .
H22 H 0.6521 0.6775 0.5007 0.099 Uiso 1 1 calc R . .
C23 C 0.6605(4) 0.6263(4) 0.5655(3) 0.058(2) Uani 1 1 d . . .
H23 H 0.7103 0.6308 0.5813 0.069 Uiso 1 1 calc R . .
C24 C 0.6197(3) 0.5920(3) 0.5890(3) 0.0399(15) Uani 1 1 d . . .
C25 C 0.5798(3) 0.5337(3) 0.6398(3) 0.0416(16) Uani 1 1 d . . .
H25 H 0.5781 0.5082 0.6683 0.050 Uiso 1 1 calc R . .
C26 C 0.6153(3) 0.7650(2) 0.7353(2) 0.0327(13) Uani 1 1 d . . .
C27 C 0.6575(3) 0.7767(3) 0.6977(3) 0.0373(14) Uani 1 1 d . . .
C28 C 0.6571(3) 0.8308(3) 0.6745(3) 0.0439(16) Uani 1 1 d . . .
H28 H 0.6278 0.8602 0.6826 0.053 Uiso 1 1 calc R . .
C29 C 0.6988(4) 0.8426(3) 0.6399(3) 0.0543(19) Uani 1 1 d . . .
H29 H 0.6989 0.8799 0.6249 0.065 Uiso 1 1 calc R . .
C30 C 0.7400(4) 0.7991(4) 0.6277(3) 0.057(2) Uani 1 1 d . . .
H30 H 0.7685 0.8068 0.6039 0.068 Uiso 1 1 calc R . .
C31 C 0.7405(3) 0.7450(3) 0.6495(3) 0.0469(17) Uani 1 1 d . . .
H31 H 0.7693 0.7158 0.6405 0.056 Uiso 1 1 calc R . .
C32 C 0.6988(3) 0.7326(3) 0.6846(3) 0.0390(15) Uani 1 1 d . . .
C33 C 0.6978(3) 0.6745(3) 0.7066(3) 0.0387(15) Uani 1 1 d . . .
C34 C 0.6529(3) 0.6618(3) 0.7396(3) 0.0378(15) Uani 1 1 d . . .
C35 C 0.6477(3) 0.6056(3) 0.7596(3) 0.0416(16) Uani 1 1 d . . .
C36 C 0.6009(4) 0.5935(3) 0.7939(3) 0.0461(17) Uani 1 1 d . . .
C37 C 0.5930(4) 0.5375(3) 0.8101(3) 0.063(2) Uani 1 1 d . . .
H37 H 0.6199 0.5072 0.8004 0.075 Uiso 1 1 calc R . .
C38 C 0.5459(6) 0.5260(4) 0.8403(4) 0.086(3) Uani 1 1 d . . .
H38 H 0.5404 0.4877 0.8513 0.103 Uiso 1 1 calc R . .
C39 C 0.5068(5) 0.5694(4) 0.8547(4) 0.080(3) Uani 1 1 d . . .
H39 H 0.4740 0.5610 0.8749 0.096 Uiso 1 1 calc R . .
C40 C 0.5157(4) 0.6252(3) 0.8395(3) 0.062(2) Uani 1 1 d . . .
H40 H 0.4898 0.6554 0.8502 0.074 Uiso 1 1 calc R . .
C41 C 0.5628(4) 0.6377(3) 0.8085(3) 0.0459(16) Uani 1 1 d . . .
C42 C 0.5688(3) 0.6966(3) 0.7910(3) 0.0380(14) Uani 1 1 d . . .
C43 C 0.6110(3) 0.7085(3) 0.7558(2) 0.0352(14) Uani 1 1 d . . .
C44 C 0.5975(4) 0.8366(3) 0.8624(3) 0.0500(18) Uani 1 1 d . . .
C45 C 0.4548(4) 0.8309(4) 0.8430(3) 0.059(2) Uani 1 1 d . . .
C46 C 0.5063(4) 0.9037(3) 0.7873(3) 0.0494(18) Uani 1 1 d . . .
C47 C 0.8310(4) 0.5395(4) 0.7495(5) 0.095(4) Uani 1 1 d . . .
C48 C 0.7340(4) 0.4662(4) 0.6923(3) 0.065(2) Uani 1 1 d . . .
C49 C 0.7943(4) 0.5416(3) 0.6420(4) 0.073(3) 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 C44 1.913(8) . ?
Re1 C45 1.915(8) . ?
Re1 C46 1.916(8) . ?
Re1 O2 2.076(5) . ?
Re1 O1 2.090(4) . ?
Re1 N1 2.188(5) . ?
Re2 C47 1.898(9) . ?
Re2 C49 1.898(10) . ?
Re2 C48 1.906(9) . ?
Re2 O6 2.104(4) . ?
Re2 O7 2.120(5) . ?
Re2 N3 2.198(5) . ?
O1 C26 1.293(7) . ?
O2 C42 1.294(7) . ?
O3 C44 1.162(8) . ?
O4 C45 1.153(9) . ?
O5 C46 1.153(8) . ?
O6 C33 1.298(7) . ?
O7 C35 1.300(7) . ?
O8 C47 1.190(10) . ?
O9 C48 1.161(10) . ?
O10 C49 1.155(11) . ?
N1 C7 1.317(8) . ?
N1 C1 1.393(9) . ?
N3 C25 1.331(8) . ?
N3 C24 1.375(9) . ?
N4 C25 1.341(8) . ?
N4 C19 1.382(8) . ?
N4 C18 1.478(7) . ?
N2 C7 1.351(8) . ?
N2 C6 1.389(9) . ?
N2 C8 1.455(7) . ?
C1 C2 1.382(10) . ?
C1 C6 1.399(9) . ?
C2 C3 1.378(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(10) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.514(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.396(8) . ?
C9 C10 1.415(8) . ?
C10 C11 1.390(8) . ?
C10 C16 1.525(8) . ?
C11 C12 1.407(7) . ?
C11 C11 1.500(10) 2_556 ?
C12 C13 1.401(8) . ?
C12 C17 1.513(8) . ?
C13 C14 1.410(8) . ?
C13 C18 1.521(7) . ?
C14 C15 1.512(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.370(10) . ?
C19 C24 1.417(8) . ?
C20 C21 1.361(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.410(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(9) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C26 C43 1.425(8) . ?
C26 C27 1.459(8) . ?
C27 C28 1.389(9) . ?
C27 C32 1.403(8) . ?
C28 C29 1.388(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.465(9) . ?
C33 C34 1.407(9) . ?
C34 C35 1.418(9) . ?
C34 C43 1.486(8) . ?
C35 C36 1.460(10) . ?
C36 C41 1.380(9) . ?
C36 C37 1.387(9) . ?
C37 C38 1.385(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.403(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.455(9) . ?
C42 C43 1.408(9) . ?

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
C44 Re1 C45 89.5(3) . . ?
C44 Re1 C46 90.7(3) . . ?
C45 Re1 C46 85.1(3) . . ?
C44 Re1 O2 90.4(2) . . ?
C45 Re1 O2 96.2(3) . . ?
C46 Re1 O2 178.4(2) . . ?
C44 Re1 O1 93.9(2) . . ?
C45 Re1 O1 176.2(2) . . ?
C46 Re1 O1 96.6(2) . . ?
O2 Re1 O1 82.16(16) . . ?
C44 Re1 N1 170.1(2) . . ?
C45 Re1 N1 95.5(3) . . ?
C46 Re1 N1 98.2(2) . . ?
O2 Re1 N1 80.56(18) . . ?
O1 Re1 N1 80.90(18) . . ?
C47 Re2 C49 88.4(4) . . ?
C47 Re2 C48 89.0(3) . . ?
C49 Re2 C48 87.9(3) . . ?
C47 Re2 O6 98.1(3) . . ?
C49 Re2 O6 94.1(3) . . ?
C48 Re2 O6 172.6(2) . . ?
C47 Re2 O7 95.0(4) . . ?
C49 Re2 O7 175.3(3) . . ?
C48 Re2 O7 95.4(3) . . ?
O6 Re2 O7 82.20(17) . . ?
C47 Re2 N3 177.0(4) . . ?
C49 Re2 N3 94.5(3) . . ?
C48 Re2 N3 91.7(2) . . ?
O6 Re2 N3 81.08(17) . . ?
O7 Re2 N3 81.99(19) . . ?
C26 O1 Re1 132.5(4) . . ?
C42 O2 Re1 133.5(4) . . ?
C33 O6 Re2 131.3(4) . . ?
C35 O7 Re2 130.4(5) . . ?
C7 N1 C1 105.5(5) . . ?
C7 N1 Re1 122.9(5) . . ?
C1 N1 Re1 130.5(4) . . ?
C25 N3 C24 106.4(5) . . ?
C25 N3 Re2 123.2(5) . . ?
C24 N3 Re2 130.3(4) . . ?
C25 N4 C19 108.0(5) . . ?
C25 N4 C18 123.8(6) . . ?
C19 N4 C18 127.9(5) . . ?
C7 N2 C6 105.6(5) . . ?
C7 N2 C8 124.4(6) . . ?
C6 N2 C8 129.7(6) . . ?
C2 C1 N1 130.0(7) . . ?
C2 C1 C6 121.7(7) . . ?
N1 C1 C6 108.2(6) . . ?
C3 C2 C1 116.9(8) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
C2 C3 C4 122.1(9) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 121.3(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 117.4(8) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
N2 C6 C5 132.6(7) . . ?
N2 C6 C1 106.8(6) . . ?
C5 C6 C1 120.5(7) . . ?
N1 C7 N2 113.9(6) . . ?
N1 C7 H7 123.1 . . ?
N2 C7 H7 123.1 . . ?
N2 C8 C9 114.9(5) . . ?
N2 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N2 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C14 C9 C10 120.3(5) . . ?
C14 C9 C8 121.0(5) . . ?
C10 C9 C8 118.7(5) . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 C16 119.2(5) . . ?
C9 C10 C16 121.4(5) . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 C11 119.2(5) . 2_556 ?
C12 C11 C11 119.6(5) . 2_556 ?
C13 C12 C11 118.8(5) . . ?
C13 C12 C17 122.3(5) . . ?
C11 C12 C17 118.8(5) . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 C18 118.5(5) . . ?
C14 C13 C18 120.4(5) . . ?
C9 C14 C13 119.5(5) . . ?
C9 C14 C15 120.0(5) . . ?
C13 C14 C15 120.5(5) . . ?
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 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C13 114.2(5) . . ?
N4 C18 H18A 108.7 . . ?
C13 C18 H18A 108.7 . . ?
N4 C18 H18B 108.7 . . ?
C13 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 N4 133.5(6) . . ?
C20 C19 C24 121.4(6) . . ?
N4 C19 C24 105.1(6) . . ?
C21 C20 C19 117.1(7) . . ?
C21 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
C20 C21 C22 121.9(9) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 121.6(8) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 116.7(7) . . ?
C22 C23 H23 121.6 . . ?
C24 C23 H23 121.6 . . ?
N3 C24 C23 130.2(6) . . ?
N3 C24 C19 108.6(6) . . ?
C23 C24 C19 121.2(7) . . ?
N3 C25 N4 111.9(6) . . ?
N3 C25 H25 124.0 . . ?
N4 C25 H25 124.0 . . ?
O1 C26 C43 125.3(6) . . ?
O1 C26 C27 113.5(5) . . ?
C43 C26 C27 121.2(5) . . ?
C28 C27 C32 119.8(6) . . ?
C28 C27 C26 121.0(6) . . ?
C32 C27 C26 119.2(6) . . ?
C29 C28 C27 121.1(6) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 118.9(7) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 C29 121.1(7) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.6(7) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 118.5(6) . . ?
C27 C32 C33 120.9(6) . . ?
C31 C32 C33 120.7(6) . . ?
O6 C33 C34 125.4(6) . . ?
O6 C33 C32 114.4(6) . . ?
C34 C33 C32 120.2(5) . . ?
C33 C34 C35 122.1(6) . . ?
C33 C34 C43 119.8(6) . . ?
C35 C34 C43 118.1(6) . . ?
O7 C35 C34 125.9(7) . . ?
O7 C35 C36 113.1(6) . . ?
C34 C35 C36 121.0(6) . . ?
C41 C36 C37 120.4(7) . . ?
C41 C36 C35 119.6(6) . . ?
C37 C36 C35 119.9(7) . . ?
C38 C37 C36 119.6(8) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 120.9(8) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.5(9) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 120.6(8) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 119.1(7) . . ?
C36 C41 C42 121.5(6) . . ?
C40 C41 C42 119.4(6) . . ?
O2 C42 C43 125.1(6) . . ?
O2 C42 C41 115.4(6) . . ?
C43 C42 C41 119.5(6) . . ?
C42 C43 C26 121.4(5) . . ?
C42 C43 C34 120.1(6) . . ?
C26 C43 C34 118.5(6) . . ?
O3 C44 Re1 176.1(7) . . ?
O4 C45 Re1 178.7(8) . . ?
O5 C46 Re1 177.6(7) . . ?
O8 C47 Re2 176.8(11) . . ?
O9 C48 Re2 177.3(8) . . ?
O10 C49 Re2 179.9(9) . . ?

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
C44 Re1 O1 C26 90.1(5) . . . . ?
C45 Re1 O1 C26 -64(4) . . . . ?
C46 Re1 O1 C26 -178.8(5) . . . . ?
O2 Re1 O1 C26 0.2(5) . . . . ?
N1 Re1 O1 C26 -81.5(5) . . . . ?
C44 Re1 O2 C42 -94.1(6) . . . . ?
C45 Re1 O2 C42 176.3(6) . . . . ?
C46 Re1 O2 C42 39(8) . . . . ?
O1 Re1 O2 C42 -0.3(5) . . . . ?
N1 Re1 O2 C42 81.8(6) . . . . ?
C47 Re2 O6 C33 -111.7(6) . . . . ?
C49 Re2 O6 C33 159.3(6) . . . . ?
C48 Re2 O6 C33 54(3) . . . . ?
O7 Re2 O6 C33 -17.7(5) . . . . ?
N3 Re2 O6 C33 65.3(5) . . . . ?
C47 Re2 O7 C35 112.4(5) . . . . ?
C49 Re2 O7 C35 -24(3) . . . . ?
C48 Re2 O7 C35 -158.1(5) . . . . ?
O6 Re2 O7 C35 14.9(5) . . . . ?
N3 Re2 O7 C35 -67.1(5) . . . . ?
C44 Re1 N1 C7 56.6(16) . . . . ?
C45 Re1 N1 C7 -63.5(5) . . . . ?
C46 Re1 N1 C7 -149.3(5) . . . . ?
O2 Re1 N1 C7 31.8(5) . . . . ?
O1 Re1 N1 C7 115.3(5) . . . . ?
C44 Re1 N1 C1 -110.0(15) . . . . ?
C45 Re1 N1 C1 129.8(6) . . . . ?
C46 Re1 N1 C1 44.0(6) . . . . ?
O2 Re1 N1 C1 -134.9(6) . . . . ?
O1 Re1 N1 C1 -51.4(6) . . . . ?
C47 Re2 N3 C25 -53(6) . . . . ?
C49 Re2 N3 C25 139.1(5) . . . . ?
C48 Re2 N3 C25 51.1(5) . . . . ?
O6 Re2 N3 C25 -127.4(5) . . . . ?
O7 Re2 N3 C25 -44.1(5) . . . . ?
C47 Re2 N3 C24 124(6) . . . . ?
C49 Re2 N3 C24 -43.8(6) . . . . ?
C48 Re2 N3 C24 -131.8(6) . . . . ?
O6 Re2 N3 C24 49.7(5) . . . . ?
O7 Re2 N3 C24 133.0(5) . . . . ?
C7 N1 C1 C2 -178.1(9) . . . . ?
Re1 N1 C1 C2 -9.7(12) . . . . ?
C7 N1 C1 C6 0.0(8) . . . . ?
Re1 N1 C1 C6 168.5(5) . . . . ?
N1 C1 C2 C3 -179.0(10) . . . . ?
C6 C1 C2 C3 3.0(15) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C7 N2 C6 C5 -177.9(9) . . . . ?
C8 N2 C6 C5 -3.6(14) . . . . ?
C7 N2 C6 C1 -0.1(8) . . . . ?
C8 N2 C6 C1 174.3(6) . . . . ?
C4 C5 C6 N2 179.8(11) . . . . ?
C4 C5 C6 C1 2.1(15) . . . . ?
C2 C1 C6 N2 178.3(8) . . . . ?
N1 C1 C6 N2 0.0(8) . . . . ?
C2 C1 C6 C5 -3.5(13) . . . . ?
N1 C1 C6 C5 178.2(8) . . . . ?
C1 N1 C7 N2 -0.1(7) . . . . ?
Re1 N1 C7 N2 -169.6(4) . . . . ?
C6 N2 C7 N1 0.1(8) . . . . ?
C8 N2 C7 N1 -174.6(5) . . . . ?
C7 N2 C8 C9 -132.7(6) . . . . ?
C6 N2 C8 C9 53.9(9) . . . . ?
N2 C8 C9 C14 71.8(8) . . . . ?
N2 C8 C9 C10 -110.3(6) . . . . ?
C14 C9 C10 C11 0.2(8) . . . . ?
C8 C9 C10 C11 -177.7(5) . . . . ?
C14 C9 C10 C16 177.5(5) . . . . ?
C8 C9 C10 C16 -0.4(8) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C16 C10 C11 C12 -177.0(5) . . . . ?
C9 C10 C11 C11 -179.2(5) . . . 2_556 ?
C16 C10 C11 C11 3.5(8) . . . 2_556 ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C11 C11 C12 C13 179.3(5) 2_556 . . . ?
C10 C11 C12 C17 177.4(5) . . . . ?
C11 C11 C12 C17 -3.1(8) 2_556 . . . ?
C11 C12 C13 C14 -0.4(8) . . . . ?
C17 C12 C13 C14 -177.9(5) . . . . ?
C11 C12 C13 C18 173.1(5) . . . . ?
C17 C12 C13 C18 -4.4(8) . . . . ?
C10 C9 C14 C13 -0.8(8) . . . . ?
C8 C9 C14 C13 177.0(5) . . . . ?
C10 C9 C14 C15 -177.8(5) . . . . ?
C8 C9 C14 C15 0.0(8) . . . . ?
C12 C13 C14 C9 0.9(8) . . . . ?
C18 C13 C14 C9 -172.5(5) . . . . ?
C12 C13 C14 C15 177.9(5) . . . . ?
C18 C13 C14 C15 4.5(8) . . . . ?
C25 N4 C18 C13 132.0(6) . . . . ?
C19 N4 C18 C13 -55.3(8) . . . . ?
C12 C13 C18 N4 118.3(6) . . . . ?
C14 C13 C18 N4 -68.2(7) . . . . ?
C25 N4 C19 C20 178.8(8) . . . . ?
C18 N4 C19 C20 5.2(12) . . . . ?
C25 N4 C19 C24 -0.2(7) . . . . ?
C18 N4 C19 C24 -173.9(5) . . . . ?
N4 C19 C20 C21 -178.7(8) . . . . ?
C24 C19 C20 C21 0.2(12) . . . . ?
C19 C20 C21 C22 -0.6(15) . . . . ?
C20 C21 C22 C23 0.2(16) . . . . ?
C21 C22 C23 C24 0.5(14) . . . . ?
C25 N3 C24 C23 -179.5(7) . . . . ?
Re2 N3 C24 C23 3.0(10) . . . . ?
C25 N3 C24 C19 0.1(7) . . . . ?
Re2 N3 C24 C19 -177.3(4) . . . . ?
C22 C23 C24 N3 178.7(7) . . . . ?
C22 C23 C24 C19 -0.9(11) . . . . ?
C20 C19 C24 N3 -179.2(6) . . . . ?
N4 C19 C24 N3 0.1(7) . . . . ?
C20 C19 C24 C23 0.5(10) . . . . ?
N4 C19 C24 C23 179.8(6) . . . . ?
C24 N3 C25 N4 -0.3(7) . . . . ?
Re2 N3 C25 N4 177.4(4) . . . . ?
C19 N4 C25 N3 0.3(7) . . . . ?
C18 N4 C25 N3 174.3(5) . . . . ?
Re1 O1 C26 C43 -2.0(9) . . . . ?
Re1 O1 C26 C27 -180.0(4) . . . . ?
O1 C26 C27 C28 -7.0(8) . . . . ?
C43 C26 C27 C28 174.9(6) . . . . ?
O1 C26 C27 C32 173.2(5) . . . . ?
C43 C26 C27 C32 -4.8(8) . . . . ?
C32 C27 C28 C29 -2.1(10) . . . . ?
C26 C27 C28 C29 178.1(6) . . . . ?
C27 C28 C29 C30 1.3(10) . . . . ?
C28 C29 C30 C31 -0.3(11) . . . . ?
C29 C30 C31 C32 0.1(11) . . . . ?
C28 C27 C32 C31 1.8(9) . . . . ?
C26 C27 C32 C31 -178.4(5) . . . . ?
C28 C27 C32 C33 -177.3(6) . . . . ?
C26 C27 C32 C33 2.4(8) . . . . ?
C30 C31 C32 C27 -0.9(9) . . . . ?
C30 C31 C32 C33 178.3(6) . . . . ?
Re2 O6 C33 C34 15.3(9) . . . . ?
Re2 O6 C33 C32 -163.5(4) . . . . ?
C27 C32 C33 O6 -178.6(5) . . . . ?
C31 C32 C33 O6 2.3(8) . . . . ?
C27 C32 C33 C34 2.6(9) . . . . ?
C31 C32 C33 C34 -176.6(5) . . . . ?
O6 C33 C34 C35 -1.8(9) . . . . ?
C32 C33 C34 C35 177.0(5) . . . . ?
O6 C33 C34 C43 176.1(5) . . . . ?
C32 C33 C34 C43 -5.1(8) . . . . ?
Re2 O7 C35 C34 -9.7(9) . . . . ?
Re2 O7 C35 C36 169.6(4) . . . . ?
C33 C34 C35 O7 -0.9(9) . . . . ?
C43 C34 C35 O7 -178.8(5) . . . . ?
C33 C34 C35 C36 179.8(5) . . . . ?
C43 C34 C35 C36 1.9(8) . . . . ?
O7 C35 C36 C41 178.5(6) . . . . ?
C34 C35 C36 C41 -2.1(9) . . . . ?
O7 C35 C36 C37 -3.7(9) . . . . ?
C34 C35 C36 C37 175.7(6) . . . . ?
C41 C36 C37 C38 0.9(12) . . . . ?
C35 C36 C37 C38 -176.8(7) . . . . ?
C36 C37 C38 C39 -0.2(14) . . . . ?
C37 C38 C39 C40 -1.1(16) . . . . ?
C38 C39 C40 C41 1.7(14) . . . . ?
C37 C36 C41 C40 -0.4(10) . . . . ?
C35 C36 C41 C40 177.4(6) . . . . ?
C37 C36 C41 C42 -178.6(6) . . . . ?
C35 C36 C41 C42 -0.8(10) . . . . ?
C39 C40 C41 C36 -0.9(12) . . . . ?
C39 C40 C41 C42 177.3(7) . . . . ?
Re1 O2 C42 C43 2.2(10) . . . . ?
Re1 O2 C42 C41 -178.2(4) . . . . ?
C36 C41 C42 O2 -175.7(6) . . . . ?
C40 C41 C42 O2 6.1(9) . . . . ?
C36 C41 C42 C43 3.9(9) . . . . ?
C40 C41 C42 C43 -174.3(6) . . . . ?
O2 C42 C43 C26 -3.9(9) . . . . ?
C41 C42 C43 C26 176.5(6) . . . . ?
O2 C42 C43 C34 175.5(6) . . . . ?
C41 C42 C43 C34 -4.1(9) . . . . ?
O1 C26 C43 C42 3.8(9) . . . . ?
C27 C26 C43 C42 -178.3(5) . . . . ?
O1 C26 C43 C34 -175.6(5) . . . . ?
C27 C26 C43 C34 2.3(8) . . . . ?
C33 C34 C43 C42 -176.7(5) . . . . ?
C35 C34 C43 C42 1.3(8) . . . . ?
C33 C34 C43 C26 2.7(8) . . . . ?
C35 C34 C43 C26 -179.3(5) . . . . ?
C45 Re1 C44 O3 99(9) . . . . ?
C46 Re1 C44 O3 -176(100) . . . . ?
O2 Re1 C44 O3 3(9) . . . . ?
O1 Re1 C44 O3 -80(9) . . . . ?
N1 Re1 C44 O3 -22(10) . . . . ?
C44 Re1 C45 O4 -43(37) . . . . ?
C46 Re1 C45 O4 -134(37) . . . . ?
O2 Re1 C45 O4 47(37) . . . . ?
O1 Re1 C45 O4 111(35) . . . . ?
N1 Re1 C45 O4 129(37) . . . . ?
C44 Re1 C46 O5 -67(16) . . . . ?
C45 Re1 C46 O5 23(16) . . . . ?
O2 Re1 C46 O5 160(12) . . . . ?
O1 Re1 C46 O5 -161(16) . . . . ?
N1 Re1 C46 O5 117(16) . . . . ?
C49 Re2 C47 O8 -164(13) . . . . ?
C48 Re2 C47 O8 -77(13) . . . . ?
O6 Re2 C47 O8 102(13) . . . . ?
O7 Re2 C47 O8 19(13) . . . . ?
N3 Re2 C47 O8 27(18) . . . . ?
C47 Re2 C48 O9 -147(15) . . . . ?
C49 Re2 C48 O9 -58(15) . . . . ?
O6 Re2 C48 O9 47(17) . . . . ?
O7 Re2 C48 O9 118(15) . . . . ?
N3 Re2 C48 O9 36(15) . . . . ?
C47 Re2 C49 O10 84(100) . . . . ?
C48 Re2 C49 O10 -5(100) . . . . ?
O6 Re2 C49 O10 -178(100) . . . . ?
O7 Re2 C49 O10 -139(100) . . . . ?
N3 Re2 C49 O10 -96(100) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.106


# 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 -0.011 0.009 0.474 3615 607 ' '
_platon_squeeze_details          
;
;
