# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_[BMIm][Re(CO)4Te2I6]
_database_code_depnum_ccdc_archive 'CCDC 1913799'
loop_
_audit_author_name
_audit_author_address
'Silke Wolf'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H13 N2, C4 I6 O4 Re Te2'
_chemical_formula_sum            'C12 H15 I6 N2 O4 Re Te2'
_chemical_formula_weight         1454.06
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7094(19)
_cell_length_b                   13.539(3)
_cell_length_c                   22.976(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.62(3)
_cell_angle_gamma                90
_cell_volume                     2862.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25280
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      3.0
_cell_measurement_theta_min      58.5


_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.374
_exptl_crystal_F_000             2520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_exptl_absorpt_coefficient_mu    12.734
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0757
_exptl_absorpt_correction_T_max  0.1645
_exptl_absorpt_process_details   
'(X-RED, Data Reduction Program, Version 1.14, Stoe & Cie GmbH, Darmstadt 1999.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 1.06, Stoe & Cie GmbH, Darmstadt 1999.)'

_exptl_special_details           
;
 ?
;

_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_number            7707
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.232
_diffrn_reflns_theta_min         1.771
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_detector_area_resol_mean 'image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5754
_reflns_number_total             7707
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_collection       'X-Area 1.31.127.0 (STOE, 2016)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Diamond 4'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
MS Word (Microsoft)
Diamond 4
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         7707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.2606(8) -0.2793(6) -0.1684(3) 0.0714(17) Uani 1 1 d . . . . .
N2 N -0.1817(8) -0.2248(5) -0.2395(3) 0.0683(16) Uani 1 1 d . . . . .
C5 C -0.3369(14) -0.2843(9) -0.1226(5) 0.094(3) Uani 1 1 d . . . . .
H5A H -0.271369 -0.266306 -0.082986 0.140 Uiso 1 1 calc GR . . . .
H5B H -0.371565 -0.350286 -0.120929 0.140 Uiso 1 1 calc GR . . . .
H5C H -0.417759 -0.239411 -0.133843 0.140 Uiso 1 1 calc GR . . . .
C6 C -0.1361(11) -0.3203(7) -0.2281(5) 0.078(2) Uani 1 1 d . . . . .
H6 H -0.080706 -0.355334 -0.247443 0.094 Uiso 1 1 calc R . . . .
C7 C -0.1857(11) -0.3538(7) -0.1840(5) 0.080(2) Uani 1 1 d . . . . .
H7 H -0.171645 -0.416869 -0.167008 0.096 Uiso 1 1 calc R . . . .
C8 C -0.2576(10) -0.2016(7) -0.2028(4) 0.0705(19) Uani 1 1 d . . . . .
H8 H -0.301449 -0.140966 -0.201472 0.085 Uiso 1 1 calc R . . . .
C9 C -0.1513(11) -0.1585(7) -0.2848(4) 0.076(2) Uani 1 1 d . . . . .
C10A C 0.008(3) -0.146(2) -0.2679(12) 0.071(6) Uani 0.35 1 d . . P A 1
H10A H 0.033298 -0.197126 -0.292287 0.085 Uiso 0.35 1 calc R . P A 1
H10B H 0.015623 -0.084804 -0.288353 0.085 Uiso 0.35 1 calc R . P A 1
C10B C -0.0195(15) -0.0891(10) -0.2555(7) 0.067(3) Uani 0.65 1 d . . P A 2
H10C H 0.029767 -0.085369 -0.286117 0.081 Uiso 0.65 1 calc R . P A 2
H10D H -0.062993 -0.024631 -0.255531 0.081 Uiso 0.65 1 calc R . P A 2
C11A C 0.1189(16) -0.1432(11) -0.2214(8) 0.073(3) Uani 0.65 1 d . . P A 1
H11A H 0.163872 -0.206967 -0.222101 0.088 Uiso 0.65 1 calc R . P A 1
H11B H 0.079386 -0.147028 -0.187641 0.088 Uiso 0.65 1 calc R . P A 1
C11B C 0.073(4) -0.092(2) -0.2095(14) 0.080(7) Uani 0.35 1 d . . P A 2
H11C H 0.065172 -0.156196 -0.192139 0.096 Uiso 0.35 1 calc R . P A 2
H11D H 0.047679 -0.043978 -0.183370 0.096 Uiso 0.35 1 calc R . P A 2
C12 C 0.2447(12) -0.0765(9) -0.1975(6) 0.087(3) Uani 1 1 d . . . . .
H12A H 0.244997 -0.028897 -0.228455 0.131 Uiso 0.65 1 calc GR . P A 1
H12B H 0.332897 -0.114298 -0.186866 0.131 Uiso 0.65 1 calc GR . P A 1
H12C H 0.237956 -0.042898 -0.161734 0.131 Uiso 0.65 1 calc GR . P A 1
H12D H 0.297290 -0.132068 -0.175281 0.131 Uiso 0.35 1 calc GR . P A 2
H12E H 0.276448 -0.017358 -0.174002 0.131 Uiso 0.35 1 calc GR . P A 2
H12F H 0.262430 -0.070784 -0.236167 0.131 Uiso 0.35 1 calc GR . P A 2
Re1 Re 0.30347(3) -0.33612(2) -0.45586(2) 0.04976(7) Uani 1 1 d . . . . .
I1 I 0.63077(5) -0.14003(4) -0.46708(2) 0.06003(11) Uani 1 1 d . . . . .
I2 I 0.25559(7) -0.14308(4) -0.60689(3) 0.07234(14) Uani 1 1 d . . . . .
I3 I 0.00624(5) -0.11456(4) -0.45766(3) 0.06893(14) Uani 1 1 d . . . . .
I4 I 0.41686(6) -0.10401(4) -0.33358(3) 0.06548(12) Uani 1 1 d . . . . .
I5 I -0.06974(6) -0.39499(4) -0.40441(3) 0.07337(15) Uani 1 1 d . . . . .
I6 I 0.33751(7) -0.39838(4) -0.27007(3) 0.07255(14) Uani 1 1 d . . . . .
Te1 Te 0.17698(5) -0.26956(3) -0.37090(2) 0.05574(11) Uani 1 1 d . . . . .
Te2 Te 0.33901(5) -0.13875(3) -0.47876(2) 0.05280(10) Uani 1 1 d . . . . .
O1 O 0.6076(6) -0.3411(4) -0.3543(3) 0.0711(14) Uani 1 1 d . . . . .
O2 O 0.2606(7) -0.5507(4) -0.4209(3) 0.0746(15) Uani 1 1 d . . . . .
O3 O 0.0057(7) -0.3319(5) -0.5627(3) 0.0759(15) Uani 1 1 d . . . . .
O4 O 0.4572(8) -0.4036(5) -0.5468(3) 0.0815(17) Uani 1 1 d . . . . .
C1 C 0.4993(8) -0.3369(5) -0.3903(4) 0.0564(14) Uani 1 1 d . . . . .
C2 C 0.2733(8) -0.4726(5) -0.4344(4) 0.0566(15) Uani 1 1 d . . . . .
C3 C 0.1100(8) -0.3327(6) -0.5232(4) 0.0613(16) Uani 1 1 d . . . . .
C4 C 0.3997(8) -0.3776(6) -0.5139(4) 0.0599(16) 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
N1 C5 1.470(13) . ?
N1 C7 1.357(13) . ?
N1 C8 1.322(12) . ?
N2 C6 1.364(12) . ?
N2 C8 1.323(11) . ?
N2 C9 1.475(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.333(15) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10A 1.48(3) . ?
C9 C10B 1.557(18) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A C11A 1.25(3) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C10B C11B 1.15(3) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12 1.477(18) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12 1.61(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 0.9600 . ?
Re1 Te1 2.7680(8) . ?
Re1 Te2 2.7664(8) . ?
Re1 C1 2.014(7) . ?
Re1 C2 1.959(7) . ?
Re1 C3 2.017(7) . ?
Re1 C4 1.941(8) . ?
I1 Te2 2.7589(9) . ?
I2 Te2 2.7934(11) . ?
I3 Te1 3.0027(10) . ?
I4 Te1 3.1478(9) . ?
I5 Te1 2.8350(9) . ?
I6 Te1 2.9210(10) . ?
O1 C1 1.112(9) . ?
O2 C2 1.119(9) . ?
O3 C3 1.123(9) . ?
O4 C4 1.128(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
C7 N1 C5 126.2(9) . . ?
C8 N1 C5 125.3(9) . . ?
C8 N1 C7 108.5(8) . . ?
C6 N2 C9 125.9(8) . . ?
C8 N2 C6 108.4(8) . . ?
C8 N2 C9 125.7(8) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6 126.4 . . ?
C7 C6 N2 107.2(9) . . ?
C7 C6 H6 126.4 . . ?
N1 C7 H7 126.2 . . ?
C6 C7 N1 107.5(9) . . ?
C6 C7 H7 126.2 . . ?
N1 C8 N2 108.4(8) . . ?
N1 C8 H8 125.8 . . ?
N2 C8 H8 125.8 . . ?
N2 C9 C10A 108.1(12) . . ?
N2 C9 C10B 112.5(8) . . ?
C9 C10A H10A 101.9 . . ?
C9 C10A H10B 101.9 . . ?
H10A C10A H10B 104.7 . . ?
C11A C10A C9 140.5(19) . . ?
C11A C10A H10A 101.9 . . ?
C11A C10A H10B 101.9 . . ?
C9 C10B H10C 104.2 . . ?
C9 C10B H10D 104.2 . . ?
H10C C10B H10D 105.5 . . ?
C11B C10B C9 132.3(17) . . ?
C11B C10B H10C 104.2 . . ?
C11B C10B H10D 104.2 . . ?
C10A C11A H11A 103.1 . . ?
C10A C11A H11B 103.1 . . ?
C10A C11A C12 136.1(18) . . ?
H11A C11A H11B 105.1 . . ?
C12 C11A H11A 103.1 . . ?
C12 C11A H11B 103.1 . . ?
C10B C11B H11C 105.3 . . ?
C10B C11B H11D 105.3 . . ?
C10B C11B C12 128(2) . . ?
H11C C11B H11D 106.0 . . ?
C12 C11B H11C 105.3 . . ?
C12 C11B H11D 105.3 . . ?
C11A C12 H12A 109.5 . . ?
C11A C12 H12B 109.5 . . ?
C11A C12 H12C 109.5 . . ?
C11B C12 H12D 109.5 . . ?
C11B C12 H12E 109.5 . . ?
C11B C12 H12F 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
Te2 Re1 Te1 85.989(19) . . ?
C1 Re1 Te1 90.0(2) . . ?
C1 Re1 Te2 90.1(2) . . ?
C1 Re1 C3 178.2(3) . . ?
C2 Re1 Te1 89.6(2) . . ?
C2 Re1 Te2 175.6(2) . . ?
C2 Re1 C1 89.3(3) . . ?
C2 Re1 C3 92.1(3) . . ?
C3 Re1 Te1 91.1(2) . . ?
C3 Re1 Te2 88.5(2) . . ?
C4 Re1 Te1 177.1(2) . . ?
C4 Re1 Te2 91.8(2) . . ?
C4 Re1 C1 88.0(3) . . ?
C4 Re1 C2 92.5(3) . . ?
C4 Re1 C3 90.8(3) . . ?
Re1 Te1 I3 91.98(2) . . ?
Re1 Te1 I4 88.14(2) . . ?
Re1 Te1 I5 98.06(3) . . ?
Re1 Te1 I6 96.91(3) . . ?
I3 Te1 I4 83.50(3) . . ?
I5 Te1 I3 89.93(3) . . ?
I5 Te1 I4 171.14(2) . . ?
I5 Te1 I6 92.78(3) . . ?
I6 Te1 I3 170.24(2) . . ?
I6 Te1 I4 92.75(3) . . ?
Re1 Te2 I2 99.69(2) . . ?
I1 Te2 Re1 99.324(19) . . ?
I1 Te2 I2 92.61(4) . . ?
O1 C1 Re1 177.4(7) . . ?
O2 C2 Re1 177.7(7) . . ?
O3 C3 Re1 176.6(8) . . ?
O4 C4 Re1 178.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C6 C7 N1 -0.3(11) . . . . ?
N2 C9 C10A C11A -32(4) . . . . ?
N2 C9 C10B C11B 17(3) . . . . ?
C5 N1 C7 C6 178.5(9) . . . . ?
C5 N1 C8 N2 -178.6(8) . . . . ?
C6 N2 C8 N1 0.4(10) . . . . ?
C6 N2 C9 C10A -60.9(15) . . . . ?
C6 N2 C9 C10B -97.0(12) . . . . ?
C7 N1 C8 N2 -0.5(10) . . . . ?
C8 N1 C7 C6 0.5(11) . . . . ?
C8 N2 C6 C7 -0.1(11) . . . . ?
C8 N2 C9 C10A 118.9(14) . . . . ?
C8 N2 C9 C10B 82.8(12) . . . . ?
C9 N2 C6 C7 179.8(9) . . . . ?
C9 N2 C8 N1 -179.5(8) . . . . ?
C9 C10A C11A C12 -130(3) . . . . ?
C9 C10B C11B C12 133(2) . . . . ?


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_[Re(CO)5TeI2][AlCl4]
_database_code_depnum_ccdc_archive 'CCDC 1913801'
loop_
_audit_author_name
_audit_author_address
'Silke Wolf'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 Al Cl4 I2 O5 Re Te'
_chemical_formula_weight         876.43

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.348(3)
_cell_length_b                   17.287(3)
_cell_length_c                   13.863(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.09(3)
_cell_angle_gamma                90
_cell_volume                     3724.1(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    28782
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      58.82

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.126
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    12.004
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1319
_exptl_absorpt_correction_T_max  0.2457
_exptl_absorpt_process_details   
'(X-RED, Data Reduction Program, Version 1.14, Stoe & Cie GmbH, Darmstadt 1999.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 1.06, Stoe & Cie GmbH, Darmstadt 1999.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'STOE IPDS II'
_diffrn_detector_area_resol_mean 'image plate'
_diffrn_reflns_number            17854
_diffrn_reflns_av_unetI/netI     0.2095
_diffrn_reflns_av_R_equivalents  0.1486
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.943
_diffrn_reflns_theta_max         29.336
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10084
_reflns_number_gt                4080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_collection       'X-Area 1.31.127.0 (STOE, 2016)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Diamond 4'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
MS Word (Microsoft)
Diamond 4
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0237P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10084
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   0.728
_refine_ls_restrained_S_all      0.728
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.30615(4) 0.11269(4) 0.04489(5) 0.02575(13) Uani 1 1 d . . . . .
I1 I 0.14265(7) 0.16118(6) -0.24942(7) 0.0334(2) Uani 1 1 d . . . . .
I2 I 0.13544(8) 0.30576(6) -0.02344(8) 0.0399(3) Uani 1 1 d . . . . .
Te1 Te 0.13732(6) 0.15062(6) -0.05633(7) 0.0252(2) Uani 1 1 d . . . . .
O1 O 0.3055(9) 0.2051(9) 0.2371(10) 0.070(4) Uani 1 1 d . . . . .
O2 O 0.2462(8) -0.0285(7) 0.1448(9) 0.051(3) Uani 1 1 d . . . . .
O3 O 0.3173(9) 0.0022(8) -0.1303(11) 0.061(4) Uani 1 1 d . . . . .
O4 O 0.3590(9) 0.2621(7) -0.0515(10) 0.061(4) Uani 1 1 d . . . . .
O5 O 0.4988(8) 0.0782(7) 0.1501(10) 0.048(3) Uani 1 1 d . . . . .
C1 C 0.3069(11) 0.1742(8) 0.1676(12) 0.035(4) Uani 1 1 d . . . . .
C2 C 0.2680(10) 0.0209(10) 0.1089(12) 0.034(4) Uani 1 1 d . . . . .
C3 C 0.3112(10) 0.0427(10) -0.0730(13) 0.036(4) Uani 1 1 d . . . . .
C4 C 0.3438(11) 0.2057(10) -0.0181(12) 0.039(4) Uani 1 1 d . . . . .
C5 C 0.4271(11) 0.0894(9) 0.1147(11) 0.037(4) Uani 1 1 d . . . . .
Re2 Re 0.70002(4) 0.14955(4) 0.49734(5) 0.03335(15) Uani 1 1 d . . . . .
I3 I 0.90621(8) 0.03346(7) 0.69991(9) 0.0443(3) Uani 1 1 d . . . . .
I4 I 0.87628(8) 0.02162(7) 0.39824(9) 0.0477(3) Uani 1 1 d . . . . .
Te2 Te 0.87516(6) 0.13033(5) 0.54031(8) 0.0288(2) Uani 1 1 d . . . . .
O6 O 0.6794(8) 0.1305(9) 0.2643(9) 0.067(4) Uani 1 1 d . . . . .
O7 O 0.6830(10) -0.0286(8) 0.5415(12) 0.066(4) Uani 1 1 d . . . . .
O8 O 0.7252(8) 0.1804(7) 0.7262(9) 0.047(3) Uani 1 1 d . . . . .
O9 O 0.7157(10) 0.3282(7) 0.4761(13) 0.072(4) Uani 1 1 d . . . . .
O10 O 0.5010(8) 0.1585(9) 0.4413(11) 0.069(4) Uani 1 1 d . . . . .
C6 C 0.6890(13) 0.1350(10) 0.3522(15) 0.053(5) Uani 1 1 d . . . . .
C7 C 0.6872(11) 0.0344(12) 0.5197(15) 0.050(5) Uani 1 1 d . . . . .
C8 C 0.7161(11) 0.1673(9) 0.6447(13) 0.037(4) Uani 1 1 d . . . . .
C9 C 0.7092(10) 0.2625(12) 0.4819(14) 0.044(4) Uani 1 1 d . . . . .
C10 C 0.5766(11) 0.1563(12) 0.4621(15) 0.057(5) Uani 1 1 d . . . . .
Cl1 Cl 0.0898(2) 0.72219(15) 0.2893(3) 0.0174(6) Uani 1 1 d . . . . .
Cl2 Cl 0.0898(3) 0.6889(2) 0.5516(3) 0.0369(9) Uani 1 1 d . . . . .
Cl3 Cl -0.0863(2) 0.6250(2) 0.3475(3) 0.0354(9) Uani 1 1 d . . . . .
Cl4 Cl 0.1127(3) 0.5343(3) 0.3943(4) 0.0563(12) Uani 1 1 d . . . . .
Al1 Al 0.0514(3) 0.6417(2) 0.3993(3) 0.0272(9) Uani 1 1 d . . . . .
Cl5 Cl 0.5176(3) 0.3881(3) 0.4027(3) 0.0582(12) Uani 1 1 d . . . . .
Cl6 Cl 0.3478(3) 0.3907(4) 0.1789(4) 0.0659(14) Uani 1 1 d . . . . .
Cl7 Cl 0.5462(3) 0.4619(3) 0.1764(4) 0.0548(12) Uani 1 1 d . . . . .
Cl8 Cl 0.5182(3) 0.2649(3) 0.2059(5) 0.0666(15) Uani 1 1 d . . . . .
Al2 Al 0.4822(3) 0.3765(3) 0.2424(4) 0.0376(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C5 1.955(18) . ?
Re1 C1 2.004(16) . ?
Re1 C2 2.010(18) . ?
Re1 C4 2.015(17) . ?
Re1 C3 2.055(19) . ?
Re1 Te1 2.7589(14) . ?
I1 Te1 2.7113(14) . ?
I2 Te1 2.7221(14) . ?
O1 C1 1.108(18) . ?
O2 C2 1.101(18) . ?
O3 C3 1.087(19) . ?
O4 C4 1.139(18) . ?
O5 C5 1.138(19) . ?
Re2 C10 1.927(18) . ?
Re2 C9 1.98(2) . ?
Re2 C6 1.980(18) . ?
Re2 C8 2.000(17) . ?
Re2 C7 2.04(2) . ?
Re2 Te2 2.7576(13) . ?
I3 Te2 2.6944(15) . ?
I4 Te2 2.7264(15) . ?
O6 C6 1.18(2) . ?
O7 C7 1.14(2) . ?
O8 C8 1.117(18) . ?
O9 C9 1.15(2) . ?
O10 C10 1.18(2) . ?
Cl1 Al1 2.291(5) . ?
Cl2 Al1 2.166(6) . ?
Cl3 Al1 2.159(6) . ?
Cl4 Al1 2.121(6) . ?
Cl5 Al2 2.125(7) . ?
Cl6 Al2 2.112(6) . ?
Cl7 Al2 2.168(7) . ?
Cl8 Al2 2.125(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Re1 C1 87.2(7) . . ?
C5 Re1 C2 91.4(6) . . ?
C1 Re1 C2 88.0(6) . . ?
C5 Re1 C4 88.9(6) . . ?
C1 Re1 C4 91.3(7) . . ?
C2 Re1 C4 179.2(7) . . ?
C5 Re1 C3 89.3(7) . . ?
C1 Re1 C3 175.3(6) . . ?
C2 Re1 C3 88.9(6) . . ?
C4 Re1 C3 91.8(6) . . ?
C5 Re1 Te1 177.8(4) . . ?
C1 Re1 Te1 92.7(5) . . ?
C2 Re1 Te1 90.8(5) . . ?
C4 Re1 Te1 89.0(5) . . ?
C3 Re1 Te1 90.9(4) . . ?
I1 Te1 I2 96.00(4) . . ?
I1 Te1 Re1 100.63(5) . . ?
I2 Te1 Re1 102.15(4) . . ?
O1 C1 Re1 176.5(16) . . ?
O2 C2 Re1 178.7(14) . . ?
O3 C3 Re1 174.9(15) . . ?
O4 C4 Re1 173.4(16) . . ?
O5 C5 Re1 175.5(13) . . ?
C10 Re2 C9 91.2(8) . . ?
C10 Re2 C6 89.6(8) . . ?
C9 Re2 C6 90.1(7) . . ?
C10 Re2 C8 92.6(8) . . ?
C9 Re2 C8 88.2(7) . . ?
C6 Re2 C8 177.3(7) . . ?
C10 Re2 C7 87.0(8) . . ?
C9 Re2 C7 176.6(8) . . ?
C6 Re2 C7 92.8(7) . . ?
C8 Re2 C7 88.9(7) . . ?
C10 Re2 Te2 176.0(6) . . ?
C9 Re2 Te2 91.9(5) . . ?
C6 Re2 Te2 88.0(6) . . ?
C8 Re2 Te2 90.0(5) . . ?
C7 Re2 Te2 89.9(5) . . ?
I3 Te2 I4 97.06(5) . . ?
I3 Te2 Re2 99.81(5) . . ?
I4 Te2 Re2 99.58(5) . . ?
O6 C6 Re2 175.8(16) . . ?
O7 C7 Re2 173.8(18) . . ?
O8 C8 Re2 177.0(14) . . ?
O9 C9 Re2 177.8(18) . . ?
O10 C10 Re2 178.3(19) . . ?
Cl4 Al1 Cl3 109.0(3) . . ?
Cl4 Al1 Cl2 111.4(3) . . ?
Cl3 Al1 Cl2 109.4(2) . . ?
Cl4 Al1 Cl1 106.2(2) . . ?
Cl3 Al1 Cl1 109.4(2) . . ?
Cl2 Al1 Cl1 111.3(2) . . ?
Cl6 Al2 Cl8 109.6(3) . . ?
Cl6 Al2 Cl5 109.6(3) . . ?
Cl8 Al2 Cl5 109.2(3) . . ?
Cl6 Al2 Cl7 108.7(3) . . ?
Cl8 Al2 Cl7 108.2(3) . . ?
Cl5 Al2 Cl7 111.5(3) . . ?

_refine_diff_density_max         2.944
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.285

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_Re(CO)3Te3I7
_database_code_depnum_ccdc_archive 'CCDC 1913800'
loop_
_audit_author_name
_audit_author_address
'Silke Wolf'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 I7 O3 Re Te3'
_chemical_formula_weight         1541.33

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5380(17)
_cell_length_b                   9.961(2)
_cell_length_c                   13.229(3)
_cell_angle_alpha                84.28(3)
_cell_angle_beta                 72.82(3)
_cell_angle_gamma                85.97(3)
_cell_volume                     1068.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    10458
_cell_measurement_theta_min      4.1
_cell_measurement_theta_max      58.6

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.790
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.420
_exptl_absorpt_coefficient_mu    19.807
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8017
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_process_details   
'(X-RED, Data Reduction Program, Version 1.14, Stoe & Cie GmbH, Darmstadt 1999.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 1.06, Stoe & Cie GmbH, Darmstadt 1999.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'STOE IPDS II'
_diffrn_detector_area_resol_mean 'image plate'
_diffrn_reflns_number            10377
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         29.234
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             5317
_reflns_number_gt                2691
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-Area 1.31.127.0 (STOE, 2016)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.70.0.0 (STOE, 2017)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 4'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
MS Word (Microsoft)
Diamond 4
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0096P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5317
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0469
_refine_ls_goodness_of_fit_ref   0.705
_refine_ls_restrained_S_all      0.705
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.15627(5) 0.18944(5) 0.30588(3) 0.02371(11) Uani 1 1 d . . . . .
C1 C 0.0610(15) 0.2933(13) 0.4283(10) 0.039(3) Uani 1 1 d . . . . .
O1 O 0.0005(11) 0.3438(9) 0.5022(7) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.1792(13) 0.0315(13) 0.3974(9) 0.033(3) Uani 1 1 d . . . . .
O2 O 0.1887(10) -0.0637(8) 0.4530(6) 0.041(2) Uani 1 1 d . . . . .
C3 C -0.0570(14) 0.1372(11) 0.3073(9) 0.028(3) Uani 1 1 d . . . . .
O3 O -0.1865(10) 0.1092(8) 0.3115(7) 0.042(2) Uani 1 1 d . . . . .
Te1 Te 0.30105(9) 0.04487(8) 0.13585(6) 0.02980(19) Uani 1 1 d . . . . .
Te2 Te 0.13306(9) 0.40668(8) 0.16597(6) 0.03017(19) Uani 1 1 d . . . . .
Te3 Te 0.45566(9) 0.27499(8) 0.29832(6) 0.03075(19) Uani 1 1 d . . . . .
I1 I 0.51146(10) 0.30380(8) 0.03874(6) 0.0372(2) Uani 1 1 d . . . . .
I2 I 0.56280(10) -0.07412(8) 0.19857(6) 0.0392(2) Uani 1 1 d . . . . .
I3 I 0.01840(12) 0.27814(9) 0.02924(7) 0.0468(2) Uani 1 1 d . . . . .
I4 I 0.37394(10) 0.54662(8) 0.29781(7) 0.0436(2) Uani 1 1 d . . . . .
I5 I 0.09358(10) -0.17478(8) 0.20145(7) 0.0404(2) Uani 1 1 d . . . . .
I6 I -0.16647(10) 0.51633(8) 0.27967(8) 0.0465(2) Uani 1 1 d . . . . .
I7 I 0.43907(11) 0.23110(10) 0.51064(7) 0.0523(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 C2 1.923(12) . ?
Re1 C3 1.923(12) . ?
Re1 C1 1.948(13) . ?
Re1 Te3 2.7218(12) . ?
Re1 Te1 2.7229(13) . ?
Re1 Te2 2.7397(12) . ?
C1 O1 1.113(13) . ?
C2 O2 1.154(12) . ?
C3 O3 1.143(13) . ?
Te1 I2 2.7595(13) . ?
Te1 I5 2.8170(15) . ?
Te1 I1 3.1869(15) . ?
Te2 I3 2.7483(15) . ?
Te2 I6 2.7674(15) . ?
Te3 I4 2.7462(13) . ?
Te3 I7 2.7621(13) . ?

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
C2 Re1 C3 90.6(5) . . ?
C2 Re1 C1 90.7(5) . . ?
C3 Re1 C1 91.3(5) . . ?
C2 Re1 Te3 92.2(4) . . ?
C3 Re1 Te3 177.2(3) . . ?
C1 Re1 Te3 88.4(4) . . ?
C2 Re1 Te1 88.7(3) . . ?
C3 Re1 Te1 90.8(3) . . ?
C1 Re1 Te1 177.8(4) . . ?
Te3 Re1 Te1 89.52(4) . . ?
C2 Re1 Te2 176.8(3) . . ?
C3 Re1 Te2 89.7(3) . . ?
C1 Re1 Te2 92.4(3) . . ?
Te3 Re1 Te2 87.47(4) . . ?
Te1 Re1 Te2 88.11(3) . . ?
O1 C1 Re1 174.5(11) . . ?
O2 C2 Re1 178.3(10) . . ?
O3 C3 Re1 177.2(11) . . ?
Re1 Te1 I2 99.49(4) . . ?
Re1 Te1 I5 96.42(4) . . ?
I2 Te1 I5 97.29(4) . . ?
Re1 Te1 I1 85.92(4) . . ?
I2 Te1 I1 89.32(4) . . ?
I5 Te1 I1 172.51(4) . . ?
Re1 Te2 I3 98.61(4) . . ?
Re1 Te2 I6 98.46(4) . . ?
I3 Te2 I6 96.93(5) . . ?
Re1 Te3 I4 97.34(4) . . ?
Re1 Te3 I7 99.69(4) . . ?
I4 Te3 I7 97.04(5) . . ?

_refine_diff_density_max         1.911
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.278

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_[BMIm][(Te2)3CRe(CO)3)2Re((CO)4)3]
_database_code_depnum_ccdc_archive 'CCDC 1913802'
loop_
_audit_author_name
_audit_author_address
'Silke Wolf'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-06-28 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H15 N2 O18 Re5 Te6'
_chemical_formula_weight         2340.00

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.521(2)
_cell_length_b                   11.930(2)
_cell_length_c                   19.255(4)
_cell_angle_alpha                74.76(3)
_cell_angle_beta                 73.29(3)
_cell_angle_gamma                64.64(3)
_cell_volume                     2260.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    28526
_cell_measurement_theta_min      3.83
_cell_measurement_theta_max      58.84

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.438
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    17.199
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3032
_exptl_absorpt_correction_T_max  0.5061
_exptl_absorpt_process_details   
'(X-RED, Data Reduction Program, Version 1.14, Stoe & Cie GmbH, Darmstadt 1999.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 1.06, Stoe & Cie GmbH, Darmstadt 1999.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'STOE IPDS II'
_diffrn_detector_area_resol_mean 'image plate'
_diffrn_reflns_number            42749
_diffrn_reflns_av_unetI/netI     0.1582
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         29.301
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12235
_reflns_number_gt                5755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-Area 1.31.127.0 (STOE, 2016)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.70.0.0 (STOE, 2017)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 4'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
MS Word (Microsoft)
Diamond 4
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0135P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12235
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_restrained_S_all      0.731
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.90075(5) 0.29298(5) 0.13720(3) 0.02671(11) Uani 1 1 d . . . . .
Re2 Re 0.46947(5) 0.49719(5) 0.33181(3) 0.02846(12) Uani 1 1 d . . . . .
Re3 Re 0.87963(5) 0.25390(6) 0.38717(3) 0.03219(13) Uani 1 1 d . . . . .
Re4 Re 0.52271(5) 0.21157(5) 0.19164(3) 0.03132(12) Uani 1 1 d . . . . .
Re5 Re 0.64711(6) 0.72352(5) 0.12993(3) 0.03131(12) Uani 1 1 d . . . . .
Te1 Te 0.56847(8) 0.24699(8) 0.31711(5) 0.02950(18) Uani 1 1 d . . . . .
Te2 Te 0.84038(8) 0.16982(8) 0.27749(4) 0.02798(18) Uani 1 1 d . . . . .
Te3 Te 0.49299(8) 0.58011(8) 0.18213(4) 0.02868(18) Uani 1 1 d . . . . .
Te4 Te 0.65078(8) 0.37211(8) 0.11174(4) 0.02865(18) Uani 1 1 d . . . . .
Te5 Te 0.84626(8) 0.51263(8) 0.18683(4) 0.02751(18) Uani 1 1 d . . . . .
Te6 Te 0.71245(8) 0.49246(8) 0.33290(4) 0.02815(18) Uani 1 1 d . . . . .
O1 O 0.9703(11) 0.0493(10) 0.0812(6) 0.050(3) Uani 1 1 d . . . . .
O2 O 0.9789(11) 0.4007(10) -0.0238(6) 0.050(3) Uani 1 1 d . . . . .
O3 O 1.1860(10) 0.1969(11) 0.1556(6) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.1997(10) 0.4969(11) 0.3397(6) 0.054(3) Uani 1 1 d . . . . .
O5 O 0.4234(13) 0.4209(12) 0.4993(6) 0.061(3) Uani 1 1 d . . . . .
O6 O 0.3369(11) 0.7717(11) 0.3531(6) 0.056(3) Uani 1 1 d . . . . .
O7 O 1.0763(12) -0.0140(12) 0.4215(6) 0.067(4) Uani 1 1 d . . . . .
O8 O 1.1146(11) 0.3234(11) 0.2924(7) 0.058(3) Uani 1 1 d . . . . .
O9 O 0.9004(14) 0.3511(15) 0.5133(7) 0.086(5) Uani 1 1 d . . . . .
O10 O 0.6613(12) 0.1700(12) 0.4971(6) 0.060(3) Uani 1 1 d . . . . .
O11 O 0.7738(11) -0.0336(10) 0.1989(6) 0.052(3) Uani 1 1 d . . . . .
O12 O 0.5215(14) 0.1509(13) 0.0463(8) 0.089(5) Uani 1 1 d . . . . .
O13 O 0.2658(10) 0.4480(10) 0.1731(6) 0.046(3) Uani 1 1 d . . . . .
O14 O 0.3526(11) 0.0648(10) 0.2866(8) 0.070(4) Uani 1 1 d . . . . .
O15 O 0.7264(11) 0.6289(10) -0.0207(5) 0.052(3) Uani 1 1 d . . . . .
O16 O 0.8218(13) 0.8747(12) 0.0554(7) 0.068(3) Uani 1 1 d . . . . .
O17 O 0.4011(13) 0.9442(12) 0.0894(7) 0.069(4) Uani 1 1 d . . . . .
O18 O 0.5890(11) 0.8229(10) 0.2747(6) 0.051(3) Uani 1 1 d . . . . .
C1 C 0.9442(13) 0.1390(14) 0.1035(6) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.9479(13) 0.3647(12) 0.0373(7) 0.031(3) Uani 1 1 d . . . . .
C3 C 1.0811(15) 0.2310(14) 0.1497(8) 0.041(3) Uani 1 1 d . . . . .
C4 C 0.3017(14) 0.4961(13) 0.3370(8) 0.038(3) Uani 1 1 d . . . . .
C5 C 0.4440(14) 0.4462(13) 0.4378(8) 0.034(3) Uani 1 1 d . . . . .
C6 C 0.3920(13) 0.6694(14) 0.3441(7) 0.035(3) Uani 1 1 d . . . . .
C7 C 1.0019(16) 0.0906(15) 0.4095(7) 0.044(4) Uani 1 1 d . . . . .
C8 C 1.0241(15) 0.3004(14) 0.3250(8) 0.041(3) Uani 1 1 d . . . . .
C9 C 0.8930(14) 0.3155(15) 0.4655(9) 0.046(4) Uani 1 1 d . . . . .
C10 C 0.7361(15) 0.2053(14) 0.4551(7) 0.042(4) Uani 1 1 d . . . . .
C11 C 0.6837(17) 0.0600(15) 0.1960(7) 0.043(4) Uani 1 1 d . . . . .
C12 C 0.5186(15) 0.1762(13) 0.1035(9) 0.046(4) Uani 1 1 d . . . . .
C13 C 0.3611(16) 0.3630(15) 0.1822(8) 0.042(4) Uani 1 1 d . . . . .
C14 C 0.4201(16) 0.1181(15) 0.2511(10) 0.057(5) Uani 1 1 d . . . . .
C15 C 0.6941(15) 0.6617(14) 0.0350(9) 0.044(4) Uani 1 1 d . . . . .
C16 C 0.7567(16) 0.8170(15) 0.0866(8) 0.048(4) Uani 1 1 d . . . . .
C17 C 0.5014(18) 0.8579(17) 0.1020(8) 0.050(4) Uani 1 1 d . . . . .
C18 C 0.6107(15) 0.7835(13) 0.2207(8) 0.040(3) Uani 1 1 d . . . . .
N1 N -0.1122(15) 0.2287(13) 0.8330(10) 0.063(4) Uani 1 1 d . . . . .
N2 N -0.0057(16) 0.2482(15) 0.7178(12) 0.074(5) Uani 1 1 d . . . . .
C19 C -0.166(2) 0.244(2) 0.9104(13) 0.106(9) Uani 1 1 d . . . . .
H19A H -0.2605 0.2942 0.9169 0.158 Uiso 1 1 calc R U . . .
H19B H -0.1225 0.2858 0.9251 0.158 Uiso 1 1 calc R U . . .
H19C H -0.1514 0.1607 0.9410 0.158 Uiso 1 1 calc R U . . .
C20 C -0.032(2) 0.2724(17) 0.7869(15) 0.072(6) Uani 1 1 d . . . . .
H20 H 0.0074 0.3180 0.7997 0.087 Uiso 1 1 calc R U . . .
C21 C -0.0773(16) 0.1802(17) 0.7245(11) 0.058(5) Uani 1 1 d . . . . .
H21 H -0.0784 0.1457 0.6856 0.069 Uiso 1 1 calc R U . . .
C22 C -0.1486(17) 0.1671(15) 0.7947(11) 0.056(4) Uani 1 1 d . . . . .
H22 H -0.2086 0.1259 0.8131 0.067 Uiso 1 1 calc R U . . .
C23 C 0.083(2) 0.2833(19) 0.6552(15) 0.087(7) Uani 1 1 d . . . . .
H23A H 0.1341 0.3164 0.6714 0.104 Uiso 1 1 calc R U . . .
H23B H 0.0313 0.3512 0.6207 0.104 Uiso 1 1 calc R U . . .
C24 C 0.173(3) 0.177(2) 0.6169(12) 0.096(8) Uani 1 1 d . . . . .
H24A H 0.2265 0.1094 0.6505 0.115 Uiso 1 1 calc R U . . .
H24B H 0.1219 0.1422 0.6010 0.115 Uiso 1 1 calc R U . . .
C25 C 0.256(4) 0.218(4) 0.5543(15) 0.152(14) Uani 1 1 d . . . . .
H25A H 0.2113 0.3104 0.5403 0.182 Uiso 1 1 calc R U . . .
H25B H 0.3373 0.2036 0.5691 0.182 Uiso 1 1 calc R U . . .
C26 C 0.288(5) 0.166(5) 0.497(2) 0.27(3) Uani 1 1 d . . . . .
H26A H 0.3446 0.2015 0.4575 0.404 Uiso 1 1 calc R U . . .
H26B H 0.2081 0.1831 0.4801 0.404 Uiso 1 1 calc R U . . .
H26C H 0.3340 0.0756 0.5092 0.404 Uiso 1 1 calc R U . . .


_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 C2 1.912(13) . ?
Re1 C1 1.923(15) . ?
Re1 C3 1.949(15) . ?
Re1 Te2 2.7655(13) . ?
Re1 Te4 2.7687(12) . ?
Re1 Te5 2.7815(12) . ?
Re2 C6 1.907(14) . ?
Re2 C4 1.912(15) . ?
Re2 C5 1.943(14) . ?
Re2 Te1 2.7627(13) . ?
Re2 Te3 2.7640(12) . ?
Re2 Te6 2.7817(11) . ?
Re3 C7 1.877(16) . ?
Re3 C9 1.911(16) . ?
Re3 C8 1.951(17) . ?
Re3 C10 1.990(16) . ?
Re3 Te2 2.7788(11) . ?
Re3 Te6 2.7928(16) . ?
Re4 C12 1.872(16) . ?
Re4 C14 1.906(17) . ?
Re4 C11 1.963(18) . ?
Re4 C13 1.976(17) . ?
Re4 Te1 2.7846(11) . ?
Re4 Te4 2.7889(13) . ?
Re5 C17 1.855(19) . ?
Re5 C16 1.909(17) . ?
Re5 C18 1.929(15) . ?
Re5 C15 1.993(17) . ?
Re5 Te3 2.7861(13) . ?
Re5 Te5 2.8011(16) . ?
Te1 Te2 2.7871(14) . ?
Te3 Te4 2.7905(16) . ?
Te5 Te6 2.7953(14) . ?
O1 C1 1.145(16) . ?
O2 C2 1.150(15) . ?
O3 C3 1.129(16) . ?
O4 C4 1.157(16) . ?
O5 C5 1.124(16) . ?
O6 C6 1.144(16) . ?
O7 C7 1.179(17) . ?
O8 C8 1.155(17) . ?
O9 C9 1.148(18) . ?
O10 C10 1.142(17) . ?
O11 C11 1.155(18) . ?
O12 C12 1.204(18) . ?
O13 C13 1.152(17) . ?
O14 C14 1.169(18) . ?
O15 C15 1.144(18) . ?
O16 C16 1.167(18) . ?
O17 C17 1.21(2) . ?
O18 C18 1.171(16) . ?
N1 C20 1.27(2) . ?
N1 C22 1.41(2) . ?
N1 C19 1.47(3) . ?
N2 C21 1.35(2) . ?
N2 C20 1.36(3) . ?
N2 C23 1.43(3) . ?
C21 C22 1.37(2) . ?
C23 C24 1.47(3) . ?
C24 C25 1.43(3) . ?
C25 C26 1.30(4) . ?

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
C2 Re1 C1 88.3(5) . . ?
C2 Re1 C3 90.9(6) . . ?
C1 Re1 C3 88.3(6) . . ?
C2 Re1 Te2 175.1(4) . . ?
C1 Re1 Te2 86.8(4) . . ?
C3 Re1 Te2 88.4(4) . . ?
C2 Re1 Te4 87.0(4) . . ?
C1 Re1 Te4 88.4(4) . . ?
C3 Re1 Te4 176.1(4) . . ?
Te2 Re1 Te4 93.42(4) . . ?
C2 Re1 Te5 91.8(4) . . ?
C1 Re1 Te5 178.1(4) . . ?
C3 Re1 Te5 89.7(4) . . ?
Te2 Re1 Te5 93.02(4) . . ?
Te4 Re1 Te5 93.55(4) . . ?
C6 Re2 C4 91.2(6) . . ?
C6 Re2 C5 90.2(6) . . ?
C4 Re2 C5 88.2(6) . . ?
C6 Re2 Te1 176.9(4) . . ?
C4 Re2 Te1 85.8(4) . . ?
C5 Re2 Te1 88.7(4) . . ?
C6 Re2 Te3 87.5(4) . . ?
C4 Re2 Te3 90.0(4) . . ?
C5 Re2 Te3 177.0(4) . . ?
Te1 Re2 Te3 93.54(4) . . ?
C6 Re2 Te6 89.3(4) . . ?
C4 Re2 Te6 176.7(4) . . ?
C5 Re2 Te6 88.5(4) . . ?
Te1 Re2 Te6 93.61(4) . . ?
Te3 Re2 Te6 93.34(4) . . ?
C7 Re3 C9 94.9(7) . . ?
C7 Re3 C8 88.6(6) . . ?
C9 Re3 C8 88.8(6) . . ?
C7 Re3 C10 90.3(6) . . ?
C9 Re3 C10 88.5(6) . . ?
C8 Re3 C10 177.0(5) . . ?
C7 Re3 Te2 87.4(5) . . ?
C9 Re3 Te2 175.8(4) . . ?
C8 Re3 Te2 94.8(4) . . ?
C10 Re3 Te2 87.9(4) . . ?
C7 Re3 Te6 171.8(4) . . ?
C9 Re3 Te6 91.7(5) . . ?
C8 Re3 Te6 86.7(4) . . ?
C10 Re3 Te6 94.7(4) . . ?
Te2 Re3 Te6 86.30(4) . . ?
C12 Re4 C14 94.0(8) . . ?
C12 Re4 C11 88.0(6) . . ?
C14 Re4 C11 90.6(6) . . ?
C12 Re4 C13 89.1(6) . . ?
C14 Re4 C13 90.0(6) . . ?
C11 Re4 C13 177.1(6) . . ?
C12 Re4 Te1 171.6(5) . . ?
C14 Re4 Te1 90.2(5) . . ?
C11 Re4 Te1 84.7(4) . . ?
C13 Re4 Te1 98.2(4) . . ?
C12 Re4 Te4 89.5(5) . . ?
C14 Re4 Te4 173.4(6) . . ?
C11 Re4 Te4 95.1(4) . . ?
C13 Re4 Te4 84.5(4) . . ?
Te1 Re4 Te4 87.00(4) . . ?
C17 Re5 C16 91.9(7) . . ?
C17 Re5 C18 90.6(6) . . ?
C16 Re5 C18 88.7(6) . . ?
C17 Re5 C15 91.1(6) . . ?
C16 Re5 C15 88.8(6) . . ?
C18 Re5 C15 177.0(6) . . ?
C17 Re5 Te3 88.2(5) . . ?
C16 Re5 Te3 175.2(5) . . ?
C18 Re5 Te3 96.1(4) . . ?
C15 Re5 Te3 86.4(4) . . ?
C17 Re5 Te5 173.1(5) . . ?
C16 Re5 Te5 93.9(5) . . ?
C18 Re5 Te5 86.0(4) . . ?
C15 Re5 Te5 92.6(4) . . ?
Te3 Re5 Te5 86.25(3) . . ?
Re2 Te1 Re4 112.86(4) . . ?
Re2 Te1 Te2 106.95(5) . . ?
Re4 Te1 Te2 98.67(5) . . ?
Re1 Te2 Re3 114.27(4) . . ?
Re1 Te2 Te1 107.81(5) . . ?
Re3 Te2 Te1 98.47(4) . . ?
Re2 Te3 Re5 112.24(4) . . ?
Re2 Te3 Te4 107.68(5) . . ?
Re5 Te3 Te4 100.24(4) . . ?
Re1 Te4 Re4 112.99(4) . . ?
Re1 Te4 Te3 107.07(4) . . ?
Re4 Te4 Te3 98.27(4) . . ?
Re1 Te5 Te6 107.24(5) . . ?
Re1 Te5 Re5 114.08(4) . . ?
Te6 Te5 Re5 97.45(5) . . ?
Re2 Te6 Re3 112.22(4) . . ?
Re2 Te6 Te5 107.07(4) . . ?
Re3 Te6 Te5 99.28(5) . . ?
O1 C1 Re1 177.8(12) . . ?
O2 C2 Re1 175.8(12) . . ?
O3 C3 Re1 178.5(15) . . ?
O4 C4 Re2 179.2(14) . . ?
O5 C5 Re2 176.7(14) . . ?
O6 C6 Re2 175.0(12) . . ?
O7 C7 Re3 176.6(14) . . ?
O8 C8 Re3 174.9(13) . . ?
O9 C9 Re3 178.9(15) . . ?
O10 C10 Re3 174.4(13) . . ?
O11 C11 Re4 175.7(12) . . ?
O12 C12 Re4 177.2(14) . . ?
O13 C13 Re4 175.4(13) . . ?
O14 C14 Re4 177.2(14) . . ?
O15 C15 Re5 176.2(13) . . ?
O16 C16 Re5 175.3(14) . . ?
O17 C17 Re5 174.8(14) . . ?
O18 C18 Re5 178.1(12) . . ?
C20 N1 C22 106.9(18) . . ?
C20 N1 C19 128(2) . . ?
C22 N1 C19 124.7(19) . . ?
C21 N2 C20 103.2(19) . . ?
C21 N2 C23 130(2) . . ?
C20 N2 C23 126.8(18) . . ?
N1 C20 N2 114.4(19) . . ?
N2 C21 C22 111.4(18) . . ?
C21 C22 N1 104.1(16) . . ?
N2 C23 C24 112.0(17) . . ?
C25 C24 C23 109(2) . . ?
C26 C25 C24 116(3) . . ?

_refine_diff_density_max         1.568
_refine_diff_density_min         -2.304
_refine_diff_density_rms         0.289

_shelxl_version_number           2013-2

