# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1558003'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C10 K12 Mo6 N10 Re6 Se16)'
_chemical_formula_sum            'C5 K6 Mo3 N5 Re3 Se8'
_chemical_formula_weight         1842.80
_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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-y+1/2, x+1/2, z+1/2'
7 '-x+1/2, -y+1/2, z+1/2'
8 'y+1/2, -x+1/2, z+1/2'
9 '-x, -y, -z'
10 'y, -x, -z'
11 'x, y, -z'
12 '-y, x, -z'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   11.5322(2)
_cell_length_b                   11.5322(2)
_cell_length_c                   9.3666(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1245.68(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    989
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      4.35
_exptl_absorpt_coefficient_mu    28.681
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0684 before and 0.0353 after correction. The Ratio of minimum to maximum transmission is 0.7114. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.913
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2094
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         4.51
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.763
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_number_gt                785
_reflns_number_total             872
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.070
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.201
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+28.1969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0817
_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. 
;
_olex2_refinement_description    
;
1. Shared sites
{Re1, Mo1}
{Re2, Mo2}
{C2, N2}
2. Uiso/Uaniso restraints and constraints
Uanis(Re1) = Uanis(Mo1)
Uanis(Re2) = Uanis(Mo2)
Uanis(C2) = Uanis(N2)
3. Others
 Fixed Sof: Re1(0.3) Re2(0.075) C2(0.125) N2(0.125) Mo1(0.2) Mo2(0.175)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Re1 Re 0.15357(4) 0.05341(4) 0.0000 0.00895(16) Uani 0.60 d . . 2 S T P
Re2 Re 0.0000 0.0000 0.20374(10) 0.0071(2) Uani 0.30 d . . 4 S T P
Se1 Se 0.09601(6) 0.20024(6) 0.19192(8) 0.01032(19) Uani 1 d . . 1 . . .
K1 K 0.0000 0.5000 0.2500 0.0207(7) Uani 1 d . . 4 S T P
K2 K 0.2720(2) 0.3722(2) 0.0000 0.0182(5) Uani 1 d . . 2 S T P
N1 N 0.4292(8) 0.1330(8) 0.0000 0.0119(18) Uani 1 d . . 2 S T P
C2 C 0.0000 0.0000 0.4388(15) 0.008(2) Uani 0.50 d . . 4 S T P
N2 N 0.0000 0.0000 0.4388(15) 0.008(2) Uani 0.50 d . . 4 S T P
C1 C 0.3325(9) 0.1068(9) 0.0000 0.012(2) Uani 1 d . . 2 S T P
Mo1 Mo 0.15357(4) 0.05341(4) 0.0000 0.00895(16) Uani 0.40 d . . 2 S T P
Mo2 Mo 0.0000 0.0000 0.20374(10) 0.0071(2) Uani 0.70 d . . 4 S T P


_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 Re1 2.6518(7) 10 ?
Re1 Re1 2.6518(7) 2 ?
Re1 Re2 2.6754(7) . ?
Re1 Se1 2.5572(8) . ?
Re1 Se1 2.5572(8) 11 ?
Re1 Se1 2.5476(8) 4 ?
Re1 Se1 2.5476(8) 10 ?
Re1 C1 2.154(11) . ?
Re1 Mo1 2.6518(7) 10 ?
Re1 Mo1 2.6518(7) 2 ?
Re1 Mo2 2.6754(7) 9 ?
Re2 Re1 2.6755(7) 9 ?
Re2 Re1 2.6755(7) 10 ?
Re2 Se1 2.5633(7) 4 ?
Re2 Se1 2.5633(7) 2 ?
Re2 Se1 2.5633(7) . ?
Re2 Se1 2.5633(7) 3 ?
Re2 C2 2.202(14) . ?
Re2 Mo1 2.6755(7) 10 ?
Re2 Mo1 2.6755(7) 9 ?
Se1 Re1 2.5477(8) 2 ?
Se1 K1 3.6704(7) . ?
Se1 K2 3.8849(18) 14_455 ?
Se1 K2 3.359(2) . ?
Se1 K2 3.3675(15) 13 ?
Se1 Mo1 2.5477(8) 2 ?
K1 Se1 3.6704(7) 16 ?
K1 Se1 3.6704(7) 14_455 ?
K1 Se1 3.6704(7) 3_565 ?
K1 N1 2.916(5) 13 ?
K1 N1 2.916(5) 10_565 ?
K1 N1 2.916(5) 2 ?
K1 N1 2.916(5) 5_455 ?
K1 C1 3.276(8) 10_565 ?
K1 C1 3.276(8) 2 ?
K1 C1 3.276(8) 5_455 ?
K1 C1 3.276(8) 13 ?
K2 Se1 3.3676(15) 13 ?
K2 Se1 3.3676(15) 7_554 ?
K2 Se1 3.8849(18) 16 ?
K2 Se1 3.359(2) 11 ?
K2 N1 3.301(9) . ?
K2 N1 2.796(10) 10_565 ?
K2 C2 3.068(4) 13 ?
K2 C2 3.068(4) 5_554 ?
K2 N2 3.068(4) 5_554 ?
K2 N2 3.068(4) 13 ?
K2 C1 3.138(11) . ?
N1 K1 2.916(5) 5_544 ?
N1 K1 2.916(5) 13 ?
N1 K2 2.796(10) 2_655 ?
N1 C1 1.155(14) . ?
C2 K2 3.068(4) 5_445 ?
C2 K2 3.068(4) 13 ?
C2 K2 3.068(4) 14_455 ?
C2 K2 3.068(4) 6_545 ?
C2 C2 1.15(3) 9_556 ?
C2 N2 1.15(3) 9_556 ?
C1 K1 3.276(7) 13 ?
C1 K1 3.276(7) 5_544 ?

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
Re1 Re1 Re1 90.0 10 2 ?
Re1 Re1 Re2 60.292(9) 10 . ?
Re1 Re1 Re2 60.292(9) 2 . ?
Re1 Re1 Mo1 90.0 10 2 ?
Re1 Re1 Mo1 0.00(2) 2 2 ?
Re1 Re1 Mo2 60.292(9) 2 9 ?
Re1 Re1 Mo2 60.292(9) 10 9 ?
Re2 Re1 Mo2 91.01(3) . 9 ?
Se1 Re1 Re1 58.88(2) 4 10 ?
Se1 Re1 Re1 118.879(19) 11 10 ?
Se1 Re1 Re1 118.997(19) 4 2 ?
Se1 Re1 Re1 58.53(2) . 2 ?
Se1 Re1 Re1 118.997(19) 10 2 ?
Se1 Re1 Re1 58.88(2) 10 10 ?
Se1 Re1 Re1 118.879(19) . 10 ?
Se1 Re1 Re1 58.53(2) 11 2 ?
Se1 Re1 Re2 58.721(19) 4 . ?
Se1 Re1 Re2 58.612(19) . . ?
Se1 Re1 Re2 119.17(3) 10 . ?
Se1 Re1 Re2 118.82(3) 11 . ?
Se1 Re1 Se1 177.11(3) 4 11 ?
Se1 Re1 Se1 89.76(4) 10 4 ?
Se1 Re1 Se1 177.11(3) 10 . ?
Se1 Re1 Se1 90.38(3) 10 11 ?
Se1 Re1 Se1 89.33(4) 11 . ?
Se1 Re1 Se1 90.38(3) 4 . ?
Se1 Re1 Mo1 118.879(19) . 10 ?
Se1 Re1 Mo1 118.997(19) 4 2 ?
Se1 Re1 Mo1 58.88(2) 10 10 ?
Se1 Re1 Mo1 118.879(19) 11 10 ?
Se1 Re1 Mo1 58.53(2) . 2 ?
Se1 Re1 Mo1 58.53(2) 11 2 ?
Se1 Re1 Mo1 58.88(2) 4 10 ?
Se1 Re1 Mo1 118.997(19) 10 2 ?
Se1 Re1 Mo2 58.612(19) 11 9 ?
Se1 Re1 Mo2 118.82(3) . 9 ?
Se1 Re1 Mo2 119.17(3) 4 9 ?
Se1 Re1 Mo2 58.721(19) 10 9 ?
C1 Re1 Re1 132.4(3) . 10 ?
C1 Re1 Re1 137.6(3) . 2 ?
C1 Re1 Re2 134.44(2) . . ?
C1 Re1 Se1 89.5(2) . 10 ?
C1 Re1 Se1 93.4(2) . . ?
C1 Re1 Se1 93.4(2) . 11 ?
C1 Re1 Se1 89.5(2) . 4 ?
C1 Re1 Mo1 137.6(3) . 2 ?
C1 Re1 Mo1 132.4(3) . 10 ?
C1 Re1 Mo2 134.44(2) . 9 ?
Mo1 Re1 Re1 0.000(9) 10 10 ?
Mo1 Re1 Re1 90.0 10 2 ?
Mo1 Re1 Re2 60.292(9) 10 . ?
Mo1 Re1 Re2 60.292(9) 2 . ?
Mo1 Re1 Mo1 90.0 10 2 ?
Mo1 Re1 Mo2 60.292(9) 2 9 ?
Mo1 Re1 Mo2 60.292(9) 10 9 ?
Re1 Re2 Re1 59.417(18) 9 10 ?
Re1 Re2 Re1 59.416(18) . 10 ?
Re1 Re2 Re1 88.99(3) . 9 ?
Re1 Re2 Mo1 59.417(18) 9 10 ?
Re1 Re2 Mo1 88.99(3) . 9 ?
Re1 Re2 Mo1 59.416(18) . 10 ?
Se1 Re2 Re1 117.78(3) 2 . ?
Se1 Re2 Re1 58.39(2) 4 10 ?
Se1 Re2 Re1 58.15(2) 4 . ?
Se1 Re2 Re1 58.15(2) 2 9 ?
Se1 Re2 Re1 117.55(3) . 9 ?
Se1 Re2 Re1 58.15(2) 3 10 ?
Se1 Re2 Re1 117.78(3) . 10 ?
Se1 Re2 Re1 117.55(3) 2 10 ?
Se1 Re2 Re1 117.78(3) 4 9 ?
Se1 Re2 Re1 58.39(2) . . ?
Se1 Re2 Re1 117.55(3) 3 . ?
Se1 Re2 Re1 58.39(2) 3 9 ?
Se1 Re2 Se1 89.892(2) . 4 ?
Se1 Re2 Se1 175.05(5) 4 2 ?
Se1 Re2 Se1 89.893(2) 3 4 ?
Se1 Re2 Se1 89.893(2) 3 2 ?
Se1 Re2 Se1 175.05(5) . 3 ?
Se1 Re2 Se1 89.894(2) . 2 ?
Se1 Re2 Mo1 117.55(3) . 9 ?
Se1 Re2 Mo1 58.39(2) 4 10 ?
Se1 Re2 Mo1 58.15(2) 3 10 ?
Se1 Re2 Mo1 117.78(3) . 10 ?
Se1 Re2 Mo1 58.15(2) 2 9 ?
Se1 Re2 Mo1 58.39(2) 3 9 ?
Se1 Re2 Mo1 117.55(3) 2 10 ?
Se1 Re2 Mo1 117.78(3) 4 9 ?
C2 Re2 Re1 135.504(16) . . ?
C2 Re2 Re1 135.504(16) . 10 ?
C2 Re2 Re1 135.504(16) . 9 ?
C2 Re2 Se1 92.48(3) . 4 ?
C2 Re2 Se1 92.48(3) . 2 ?
C2 Re2 Se1 92.48(3) . . ?
C2 Re2 Se1 92.48(3) . 3 ?
C2 Re2 Mo1 135.504(16) . 10 ?
C2 Re2 Mo1 135.504(16) . 9 ?
Mo1 Re2 Re1 59.417(18) 9 10 ?
Mo1 Re2 Re1 0.00(3) 9 9 ?
Mo1 Re2 Re1 0.00(3) 10 10 ?
Mo1 Re2 Mo1 59.417(18) 9 10 ?
Re1 Se1 Re1 62.59(2) 2 . ?
Re1 Se1 Re2 63.00(3) . . ?
Re1 Se1 Re2 63.13(3) 2 . ?
Re1 Se1 K1 95.71(2) 2 . ?
Re1 Se1 K1 143.72(3) . . ?
Re1 Se1 K2 149.08(5) 2 13 ?
Re1 Se1 K2 81.82(4) . . ?
Re1 Se1 K2 138.52(4) . 14_455 ?
Re1 Se1 K2 95.28(4) 2 14_455 ?
Re1 Se1 K2 108.72(5) . 13 ?
Re1 Se1 K2 98.96(4) 2 . ?
Re2 Se1 K1 135.38(3) . . ?
Re2 Se1 K2 75.82(4) . 14_455 ?
Re2 Se1 K2 86.26(5) . 13 ?
Re2 Se1 K2 144.68(5) . . ?
K1 Se1 K2 67.17(4) . 14_455 ?
K2 Se1 K1 104.06(4) 13 . ?
K2 Se1 K1 72.88(4) . . ?
K2 Se1 K2 71.59(5) 13 14_455 ?
K2 Se1 K2 109.38(3) . 13 ?
K2 Se1 K2 138.63(7) . 14_455 ?
Mo1 Se1 Re1 62.59(2) 2 . ?
Mo1 Se1 Re1 0.00(3) 2 2 ?
Mo1 Se1 Re2 63.13(3) 2 . ?
Mo1 Se1 K1 95.71(2) 2 . ?
Mo1 Se1 K2 98.96(4) 2 . ?
Mo1 Se1 K2 149.08(5) 2 13 ?
Mo1 Se1 K2 95.28(4) 2 14_455 ?
Se1 K1 Se1 91.259(4) 16 3_565 ?
Se1 K1 Se1 162.95(2) 3_565 . ?
Se1 K1 Se1 91.259(4) 14_455 . ?
Se1 K1 Se1 162.95(2) 16 14_455 ?
Se1 K1 Se1 91.259(4) 14_455 3_565 ?
Se1 K1 Se1 91.258(4) 16 . ?
N1 K1 Se1 134.34(14) 2 16 ?
N1 K1 Se1 89.19(18) 2 3_565 ?
N1 K1 Se1 62.56(14) 10_565 16 ?
N1 K1 Se1 134.33(14) 5_455 . ?
N1 K1 Se1 77.06(18) 5_455 14_455 ?
N1 K1 Se1 89.19(18) 13 14_455 ?
N1 K1 Se1 77.06(18) 13 16 ?
N1 K1 Se1 77.06(18) 2 . ?
N1 K1 Se1 62.56(14) 5_455 3_565 ?
N1 K1 Se1 134.33(14) 10_565 14_455 ?
N1 K1 Se1 89.19(18) 10_565 . ?
N1 K1 Se1 77.06(18) 10_565 3_565 ?
N1 K1 Se1 62.56(14) 2 14_455 ?
N1 K1 Se1 89.19(18) 5_455 16 ?
N1 K1 Se1 62.56(14) 13 . ?
N1 K1 Se1 134.33(14) 13 3_565 ?
N1 K1 N1 130.17(17) 2 13 ?
N1 K1 N1 130.17(17) 2 5_455 ?
N1 K1 N1 130.17(17) 5_455 10_565 ?
N1 K1 N1 130.17(17) 13 10_565 ?
N1 K1 N1 73.1(3) 2 10_565 ?
N1 K1 N1 73.1(3) 5_455 13 ?
N1 K1 C1 111.7(2) 10_565 13 ?
N1 K1 C1 141.2(2) 5_455 2 ?
N1 K1 C1 77.80(19) 5_455 13 ?
N1 K1 C1 20.5(2) 2 2 ?
N1 K1 C1 77.80(19) 10_565 2 ?
N1 K1 C1 141.2(2) 2 13 ?
N1 K1 C1 20.5(2) 10_565 10_565 ?
N1 K1 C1 111.7(2) 2 5_455 ?
N1 K1 C1 141.2(2) 10_565 5_455 ?
N1 K1 C1 111.7(2) 13 2 ?
N1 K1 C1 77.80(19) 2 10_565 ?
N1 K1 C1 20.5(2) 5_455 5_455 ?
N1 K1 C1 141.2(2) 13 10_565 ?
N1 K1 C1 20.5(2) 13 13 ?
N1 K1 C1 77.80(19) 13 5_455 ?
N1 K1 C1 111.7(2) 5_455 10_565 ?
C1 K1 Se1 129.65(16) 2 16 ?
C1 K1 Se1 64.78(16) 5_455 3_565 ?
C1 K1 Se1 109.62(17) 5_455 16 ?
C1 K1 Se1 56.79(18) 2 . ?
C1 K1 Se1 56.79(18) 10_565 3_565 ?
C1 K1 Se1 56.79(18) 13 16 ?
C1 K1 Se1 56.79(18) 5_455 14_455 ?
C1 K1 Se1 129.65(16) 5_455 . ?
C1 K1 Se1 109.62(17) 10_565 . ?
C1 K1 Se1 109.62(17) 2 3_565 ?
C1 K1 Se1 109.62(17) 13 14_455 ?
C1 K1 Se1 129.65(16) 10_565 14_455 ?
C1 K1 Se1 64.78(16) 10_565 16 ?
C1 K1 Se1 129.65(16) 13 3_565 ?
C1 K1 Se1 64.78(16) 13 . ?
C1 K1 Se1 64.78(16) 2 14_455 ?
C1 K1 C1 88.7(3) 2 10_565 ?
C1 K1 C1 88.7(3) 13 5_455 ?
C1 K1 C1 120.73(16) 13 10_565 ?
C1 K1 C1 120.73(16) 2 5_455 ?
C1 K1 C1 120.73(16) 2 13 ?
C1 K1 C1 120.73(16) 5_455 10_565 ?
Se1 K2 Se1 139.82(7) 7_554 16 ?
Se1 K2 Se1 125.82(7) . 7_554 ?
Se1 K2 Se1 92.55(3) . 16 ?
Se1 K2 Se1 64.71(5) 11 . ?
Se1 K2 Se1 70.62(3) . 13 ?
Se1 K2 Se1 147.08(7) 11 16 ?
Se1 K2 Se1 70.62(3) 11 7_554 ?
Se1 K2 Se1 59.41(3) 13 16 ?
Se1 K2 Se1 117.94(8) 13 7_554 ?
Se1 K2 Se1 125.82(7) 11 13 ?
N1 K2 Se1 97.87(16) 10_565 11 ?
N1 K2 Se1 62.91(6) . 13 ?
N1 K2 Se1 117.54(6) 10_565 7_554 ?
N1 K2 Se1 62.91(6) . 7_554 ?
N1 K2 Se1 80.71(15) . 11 ?
N1 K2 Se1 80.71(15) . . ?
N1 K2 Se1 120.67(9) . 16 ?
N1 K2 Se1 117.54(6) 10_565 13 ?
N1 K2 Se1 97.87(16) 10_565 . ?
N1 K2 Se1 60.19(10) 10_565 16 ?
N1 K2 N1 178.3(3) 10_565 . ?
N1 K2 C2 95.62(19) 10_565 13 ?
N1 K2 C2 95.62(19) 10_565 5_554 ?
N1 K2 N2 95.62(19) 10_565 13 ?
N1 K2 N2 95.62(19) 10_565 5_554 ?
N1 K2 C1 157.9(3) 10_565 . ?
C2 K2 Se1 134.5(2) 13 . ?
C2 K2 Se1 64.6(2) 5_554 7_554 ?
C2 K2 Se1 134.5(2) 5_554 11 ?
C2 K2 Se1 83.8(2) 13 7_554 ?
C2 K2 Se1 58.1(2) 13 16 ?
C2 K2 Se1 154.3(2) 5_554 . ?
C2 K2 Se1 154.3(2) 13 11 ?
C2 K2 Se1 83.8(2) 5_554 13 ?
C2 K2 Se1 75.5(2) 5_554 16 ?
C2 K2 Se1 64.6(2) 13 13 ?
C2 K2 N1 86.04(17) 5_554 . ?
C2 K2 N1 86.04(17) 13 . ?
C2 K2 C2 21.5(5) 13 5_554 ?
C2 K2 N2 21.5(5) 13 5_554 ?
C2 K2 C1 106.1(2) 5_554 . ?
C2 K2 C1 106.1(2) 13 . ?
N2 K2 Se1 134.5(2) 5_554 11 ?
N2 K2 Se1 64.6(2) 5_554 7_554 ?
N2 K2 Se1 154.3(2) 13 11 ?
N2 K2 Se1 83.8(2) 5_554 13 ?
N2 K2 Se1 64.6(2) 13 13 ?
N2 K2 Se1 134.5(2) 13 . ?
N2 K2 Se1 58.1(2) 13 16 ?
N2 K2 Se1 154.3(2) 5_554 . ?
N2 K2 Se1 75.5(2) 5_554 16 ?
N2 K2 Se1 83.8(2) 13 7_554 ?
N2 K2 N1 86.04(17) 5_554 . ?
N2 K2 N1 86.04(17) 13 . ?
N2 K2 C2 21.5(5) 13 5_554 ?
N2 K2 C2 0.0(5) 5_554 5_554 ?
N2 K2 C2 0.0(5) 13 13 ?
N2 K2 N2 21.5(5) 13 5_554 ?
N2 K2 C1 106.1(2) 5_554 . ?
N2 K2 C1 106.1(2) 13 . ?
C1 K2 Se1 63.83(17) . . ?
C1 K2 Se1 69.98(9) . 13 ?
C1 K2 Se1 129.01(7) . 16 ?
C1 K2 Se1 69.98(9) . 7_554 ?
C1 K2 Se1 63.83(17) . 11 ?
C1 K2 N1 20.5(2) . . ?
K1 N1 K1 106.9(3) 5_544 13 ?
K1 N1 K2 126.39(14) 5_544 . ?
K1 N1 K2 126.39(14) 13 . ?
K2 N1 K1 94.2(2) 2_655 5_544 ?
K2 N1 K1 94.2(2) 2_655 13 ?
K2 N1 K2 88.3(3) 2_655 . ?
C1 N1 K1 97.6(5) . 5_544 ?
C1 N1 K1 97.6(5) . 13 ?
C1 N1 K2 160.1(8) . 2_655 ?
C1 N1 K2 71.8(7) . . ?
Re2 C2 K2 100.8(3) . 13 ?
Re2 C2 K2 100.8(3) . 14_455 ?
Re2 C2 K2 100.8(3) . 6_545 ?
Re2 C2 K2 100.8(3) . 5_445 ?
K2 C2 K2 88.00(9) 5_445 6_545 ?
K2 C2 K2 88.00(9) 5_445 14_455 ?
K2 C2 K2 158.5(5) 14_455 6_545 ?
K2 C2 K2 88.00(9) 13 6_545 ?
K2 C2 K2 88.00(9) 13 14_455 ?
K2 C2 K2 158.5(5) 13 5_445 ?
C2 C2 Re2 180.000(2) 9_556 . ?
C2 C2 K2 79.2(3) 9_556 6_545 ?
C2 C2 K2 79.2(3) 9_556 13 ?
C2 C2 K2 79.2(3) 9_556 5_445 ?
C2 C2 K2 79.2(3) 9_556 14_455 ?
N2 C2 Re2 180.000(2) 9_556 . ?
N2 C2 K2 79.2(3) 9_556 5_445 ?
N2 C2 K2 79.2(3) 9_556 13 ?
N2 C2 K2 79.2(3) 9_556 6_545 ?
N2 C2 K2 79.2(3) 9_556 14_455 ?
N2 C2 C2 0.000(2) 9_556 9_556 ?
Re1 C1 K1 117.2(3) . 13 ?
Re1 C1 K1 117.2(3) . 5_544 ?
Re1 C1 K2 93.8(4) . . ?
K1 C1 K1 91.3(3) 13 5_544 ?
K2 C1 K1 119.9(2) . 13 ?
K2 C1 K1 119.9(2) . 5_544 ?
N1 C1 Re1 178.5(9) . . ?
N1 C1 K1 61.9(4) . 13 ?
N1 C1 K1 61.9(4) . 5_544 ?
N1 C1 K2 87.7(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1558006'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 Mo3 N6 Re3 Se8, 4(C24 H20 P), 2(C2 H3 N)'
_chemical_formula_sum            'C106 H86 Mo3 N8 P4 Re3 Se8'
_chemical_formula_weight         3073.80

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'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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                   12.3663(3)
_cell_length_b                   13.1230(3)
_cell_length_c                   16.9407(4)
_cell_angle_alpha                110.0425(8)
_cell_angle_beta                 95.9443(9)
_cell_angle_gamma                101.6537(8)
_cell_volume                     2484.45(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      31.41

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_F_000             1461
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    7.054
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5405
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0786 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.7241.
The λ/2 correction factor is 0.0015.
;

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8Apex'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            36510
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.708
_diffrn_reflns_theta_max         32.647
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14100
_reflns_number_gt                11603
_reflns_threshold_expression     >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       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.0093P)²+3.3432P] 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         14100
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.006
_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 1.62233(2) 1.43626(2) 0.48336(2) 0.01318(3) Uani 0.5 1 d . . P . .
Re2 Re 1.46484(2) 1.43020(2) 0.57786(2) 0.01535(4) Uani 0.5 1 d . . P . .
Re3 Re 1.40826(2) 1.37403(2) 0.40981(2) 0.01232(3) Uani 0.5 1 d . . P . .
Mo1 Mo 1.62233(2) 1.43626(2) 0.48336(2) 0.01318(3) Uani 0.5 1 d . . P . .
Mo2 Mo 1.46484(2) 1.43020(2) 0.57786(2) 0.01535(4) Uani 0.5 1 d . . P . .
Mo3 Mo 1.40826(2) 1.37403(2) 0.40981(2) 0.01232(3) Uani 0.5 1 d . . P . .
Se1 Se 1.56412(2) 1.38766(2) 0.32407(2) 0.01706(6) Uani 1 1 d . . . . .
Se2 Se 1.73935(2) 1.62670(2) 0.49686(2) 0.01838(6) Uani 1 1 d . . . . .
Se3 Se 1.67352(2) 1.49434(2) 0.64414(2) 0.01761(6) Uani 1 1 d . . . . .
Se4 Se 1.49383(2) 1.25168(2) 0.47170(2) 0.01778(6) Uani 1 1 d . . . . .
N1 N 1.2523(2) 1.1471(2) 0.24954(16) 0.0286(6) Uani 1 1 d . . . . .
N2 N 1.4127(3) 1.3193(2) 0.72349(17) 0.0337(7) Uani 1 1 d . . . . .
N3 N 1.8305(2) 1.3107(2) 0.45560(17) 0.0282(6) Uani 1 1 d . . . . .
C1 C 1.3057(2) 1.2263(2) 0.30533(18) 0.0209(6) Uani 1 1 d . . . . .
C2 C 1.4295(3) 1.3557(2) 0.67171(18) 0.0223(6) Uani 1 1 d . . . . .
C3 C 1.7596(2) 1.3564(2) 0.46560(17) 0.0205(6) Uani 1 1 d . . . . .
P1 P 0.99308(6) 0.77621(6) 0.29174(4) 0.01621(14) Uani 1 1 d . . . . .
C1A C 0.9464(2) 0.7712(2) 0.18652(17) 0.0182(5) Uani 1 1 d . . . . .
C2A C 0.8344(3) 0.7686(2) 0.16193(19) 0.0246(6) Uani 1 1 d . . . . .
H2A H 0.7847 0.7725 0.2015 0.030 Uiso 1 1 calc R U . . .
C3A C 0.7957(3) 0.7601(3) 0.0797(2) 0.0291(7) Uani 1 1 d . . . . .
H3A H 0.7193 0.7578 0.0627 0.035 Uiso 1 1 calc R U . . .
C3AA C 1.1985(2) 0.9214(2) 0.30937(18) 0.0209(6) Uani 1 1 d . . . . .
H3AA H 1.1559 0.9615 0.2872 0.025 Uiso 1 1 calc R U . . .
C4A C 0.8682(3) 0.7550(2) 0.02208(19) 0.0250(6) Uani 1 1 d . . . . .
H4A H 0.8416 0.7506 -0.0340 0.030 Uiso 1 1 calc R U . . .
C5A C 0.9786(3) 0.7565(2) 0.04577(18) 0.0233(6) Uani 1 1 d . . . . .
H5A H 1.0276 0.7523 0.0058 0.028 Uiso 1 1 calc R U . . .
C6A C 1.0187(2) 0.7639(2) 0.12782(18) 0.0202(6) Uani 1 1 d . . . . .
H6A H 1.0947 0.7641 0.1438 0.024 Uiso 1 1 calc R U . . .
C7A C 0.9420(2) 0.6401(2) 0.29529(17) 0.0182(5) Uani 1 1 d . . . . .
C8A C 0.8652(3) 0.5566(2) 0.22667(19) 0.0269(7) Uani 1 1 d . . . . .
H8A H 0.8448 0.5692 0.1758 0.032 Uiso 1 1 calc R U . . .
C9A C 0.8185(3) 0.4550(3) 0.2328(2) 0.0308(7) Uani 1 1 d . . . . .
H9A H 0.7646 0.3985 0.1865 0.037 Uiso 1 1 calc R U . . .
C10A C 0.8499(3) 0.4357(2) 0.3057(2) 0.0282(7) Uani 1 1 d . . . . .
H10A H 0.8185 0.3653 0.3090 0.034 Uiso 1 1 calc R U . . .
C11A C 0.9270(3) 0.5181(2) 0.37410(19) 0.0248(6) Uani 1 1 d . . . . .
H11A H 0.9487 0.5043 0.4241 0.030 Uiso 1 1 calc R U . . .
C12A C 0.9725(2) 0.6209(2) 0.36933(18) 0.0221(6) Uani 1 1 d . . . . .
H12A H 1.0243 0.6782 0.4165 0.027 Uiso 1 1 calc R U . . .
C13A C 1.1439(2) 0.8212(2) 0.31726(17) 0.0172(5) Uani 1 1 d . . . . .
C14A C 1.2078(2) 0.7614(2) 0.34668(17) 0.0203(6) Uani 1 1 d . . . . .
H14A H 1.1720 0.6928 0.3510 0.024 Uiso 1 1 calc R U . . .
C15A C 1.3240(3) 0.8014(3) 0.36987(19) 0.0251(6) Uani 1 1 d . . . . .
H15A H 1.3674 0.7597 0.3893 0.030 Uiso 1 1 calc R U . . .
C16A C 1.3764(3) 0.9020(2) 0.36472(19) 0.0255(6) Uani 1 1 d . . . . .
H16A H 1.4555 0.9304 0.3824 0.031 Uiso 1 1 calc R U . . .
C17A C 1.3137(3) 0.9613(2) 0.33377(19) 0.0244(6) Uani 1 1 d . . . . .
H17A H 1.3501 1.0297 0.3294 0.029 Uiso 1 1 calc R U . . .
C18A C 0.9293(2) 0.8723(2) 0.36394(17) 0.0182(5) Uani 1 1 d . . . . .
C19A C 0.8421(3) 0.8304(2) 0.39876(18) 0.0238(6) Uani 1 1 d . . . . .
H19A H 0.8202 0.7525 0.3881 0.029 Uiso 1 1 calc R U . . .
C20A C 0.7867(3) 0.9034(3) 0.44955(19) 0.0301(7) Uani 1 1 d . . . . .
H20A H 0.7276 0.8752 0.4740 0.036 Uiso 1 1 calc R U . . .
C21A C 0.8176(3) 1.0157(3) 0.46419(19) 0.0296(7) Uani 1 1 d . . . . .
H21A H 0.7792 1.0649 0.4984 0.035 Uiso 1 1 calc R U . . .
C22A C 0.9048(3) 1.0583(3) 0.4293(2) 0.0294(7) Uani 1 1 d . . . . .
H22A H 0.9257 1.1361 0.4396 0.035 Uiso 1 1 calc R U . . .
C23A C 0.9606(3) 0.9869(2) 0.3797(2) 0.0266(7) Uani 1 1 d . . . . .
H23A H 1.0205 1.0157 0.3561 0.032 Uiso 1 1 calc R U . . .
P2 P 1.39851(6) 0.80820(6) 0.05533(4) 0.01654(14) Uani 1 1 d . . . . .
C1B C 1.4799(2) 0.7416(2) -0.01859(17) 0.0185(6) Uani 1 1 d . . . . .
C2B C 1.4637(3) 0.6256(2) -0.05144(19) 0.0251(6) Uani 1 1 d . . . . .
H2B H 1.4099 0.5798 -0.0334 0.030 Uiso 1 1 calc R U . . .
C3B C 1.5260(3) 0.5770(3) -0.1103(2) 0.0311(7) Uani 1 1 d . . . . .
H3B H 1.5154 0.4979 -0.1324 0.037 Uiso 1 1 calc R U . . .
C4B C 1.6031(3) 0.6433(3) -0.13696(19) 0.0290(7) Uani 1 1 d . . . . .
H4B H 1.6447 0.6093 -0.1781 0.035 Uiso 1 1 calc R U . . .
C5B C 1.6209(3) 0.7587(3) -0.10471(18) 0.0247(6) Uani 1 1 d . . . . .
H5B H 1.6747 0.8037 -0.1233 0.030 Uiso 1 1 calc R U . . .
C6B C 1.5598(2) 0.8083(2) -0.04511(18) 0.0215(6) Uani 1 1 d . . . . .
H6B H 1.5722 0.8876 -0.0223 0.026 Uiso 1 1 calc R U . . .
C7B C 1.3059(2) 0.7013(2) 0.07726(18) 0.0189(6) Uani 1 1 d . . . . .
C8B C 1.2155(2) 0.6305(2) 0.01197(19) 0.0238(6) Uani 1 1 d . . . . .
H8B H 1.2006 0.6443 -0.0391 0.029 Uiso 1 1 calc R U . . .
C9B C 1.1478(3) 0.5399(3) 0.0226(2) 0.0299(7) Uani 1 1 d . . . . .
H9B H 1.0873 0.4904 -0.0219 0.036 Uiso 1 1 calc R U . . .
C10B C 1.1678(3) 0.5212(2) 0.0978(2) 0.0308(7) Uani 1 1 d . . . . .
H10B H 1.1205 0.4595 0.1049 0.037 Uiso 1 1 calc R U . . .
C11B C 1.2561(3) 0.5918(2) 0.1621(2) 0.0284(7) Uani 1 1 d . . . . .
H11B H 1.2688 0.5791 0.2138 0.034 Uiso 1 1 calc R U . . .
C12B C 1.3272(3) 0.6815(2) 0.15217(19) 0.0239(6) Uani 1 1 d . . . . .
H12B H 1.3894 0.7287 0.1961 0.029 Uiso 1 1 calc R U . . .
C13B C 1.3125(2) 0.8743(2) 0.00721(18) 0.0198(6) Uani 1 1 d . . . . .
C14B C 1.2427(3) 0.9318(2) 0.0556(2) 0.0255(6) Uani 1 1 d . . . . .
H14B H 1.2446 0.9389 0.1135 0.031 Uiso 1 1 calc R U . . .
C15B C 1.1708(3) 0.9781(3) 0.0182(2) 0.0332(8) Uani 1 1 d . . . . .
H15B H 1.1238 1.0176 0.0507 0.040 Uiso 1 1 calc R U . . .
C16B C 1.1675(3) 0.9669(3) -0.0660(2) 0.0347(8) Uani 1 1 d . . . . .
H16B H 1.1178 0.9985 -0.0912 0.042 Uiso 1 1 calc R U . . .
C17B C 1.2359(3) 0.9100(3) -0.1140(2) 0.0318(7) Uani 1 1 d . . . . .
H17B H 1.2331 0.9027 -0.1720 0.038 Uiso 1 1 calc R U . . .
C18B C 1.3085(3) 0.8636(2) -0.07766(19) 0.0240(6) Uani 1 1 d . . . . .
H18B H 1.3555 0.8245 -0.1106 0.029 Uiso 1 1 calc R U . . .
C19B C 1.4923(2) 0.9076(2) 0.15051(17) 0.0186(5) Uani 1 1 d . . . . .
C20B C 1.4874(2) 1.0189(2) 0.18643(18) 0.0205(6) Uani 1 1 d . . . . .
H20B H 1.4340 1.0457 0.1600 0.025 Uiso 1 1 calc R U . . .
C21B C 1.5616(3) 1.0899(2) 0.26138(19) 0.0272(7) Uani 1 1 d . . . . .
H21B H 1.5587 1.1660 0.2861 0.033 Uiso 1 1 calc R U . . .
C22B C 1.6391(3) 1.0521(2) 0.30043(19) 0.0276(7) Uani 1 1 d . . . . .
H22B H 1.6895 1.1018 0.3516 0.033 Uiso 1 1 calc R U . . .
C23B C 1.6437(3) 0.9414(2) 0.26503(19) 0.0279(7) Uani 1 1 d . . . . .
H23B H 1.6968 0.9150 0.2922 0.033 Uiso 1 1 calc R U . . .
C24B C 1.5711(2) 0.8693(2) 0.19025(19) 0.0236(6) Uani 1 1 d . . . . .
H24B H 1.5747 0.7935 0.1658 0.028 Uiso 1 1 calc R U . . .
N1S N 0.9611(4) 0.6942(3) -0.1657(2) 0.0670(11) Uani 1 1 d . . . . .
C1S C 0.9644(4) 0.7332(4) -0.3045(3) 0.0562(12) Uani 1 1 d . . . . .
H1SA H 0.9226 0.6657 -0.3533 0.084 Uiso 1 1 calc R U . . .
H1SB H 1.0424 0.7539 -0.3119 0.084 Uiso 1 1 calc R U . . .
H1SC H 0.9294 0.7948 -0.3011 0.084 Uiso 1 1 calc R U . . .
C2S C 0.9629(3) 0.7111(3) -0.2260(3) 0.0448(9) 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 Re2 2.6519(2) . ?
Re1 Re2 2.6619(2) 2_886 ?
Re1 Re3 2.6407(2) . ?
Re1 Re3 2.6553(2) 2_886 ?
Re1 Mo3 2.6553(2) 2_886 ?
Re1 Se1 2.5377(3) . ?
Re1 Se2 2.5437(3) . ?
Re1 Se3 2.5348(3) . ?
Re1 Se4 2.5463(3) . ?
Re1 C3 2.164(3) . ?
Re2 Re3 2.6536(2) 2_886 ?
Re2 Re3 2.6605(2) . ?
Re2 Mo1 2.6619(2) 2_886 ?
Re2 Mo3 2.6536(2) 2_886 ?
Re2 Se1 2.5196(3) 2_886 ?
Re2 Se2 2.5425(3) 2_886 ?
Re2 Se3 2.5501(3) . ?
Re2 Se4 2.5370(3) . ?
Re2 C2 2.171(3) . ?
Re3 Re1 2.6553(2) 2_886 ?
Re3 Re2 2.6536(2) 2_886 ?
Re3 Mo1 2.6553(2) 2_886 ?
Re3 Mo2 2.6536(2) 2_886 ?
Re3 Se1 2.5447(3) . ?
Re3 Se2 2.5363(3) 2_886 ?
Re3 Se3 2.5375(3) 2_886 ?
Re3 Se4 2.5313(3) . ?
Re3 C1 2.165(3) . ?
Se1 Re2 2.5196(3) 2_886 ?
Se1 Mo2 2.5196(3) 2_886 ?
Se2 Re2 2.5425(3) 2_886 ?
Se2 Re3 2.5364(3) 2_886 ?
Se2 Mo2 2.5425(3) 2_886 ?
Se2 Mo3 2.5364(3) 2_886 ?
Se3 Re3 2.5375(3) 2_886 ?
Se3 Mo3 2.5375(3) 2_886 ?
N1 C1 1.153(4) . ?
N2 C2 1.151(4) . ?
N3 C3 1.153(4) . ?
P1 C1A 1.791(3) . ?
P1 C7A 1.794(3) . ?
P1 C13A 1.797(3) . ?
P1 C18A 1.803(3) . ?
C1A C2A 1.395(4) . ?
C1A C6A 1.397(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.384(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.387(4) . ?
C3AA H3AA 0.9500 . ?
C3AA C13A 1.408(4) . ?
C3AA C17A 1.379(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.377(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.390(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.390(4) . ?
C7A C12A 1.391(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.384(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.377(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.385(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.385(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.388(4) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.389(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.384(4) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.387(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.389(4) . ?
C18A C23A 1.397(4) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.395(4) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.372(5) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.393(5) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.379(4) . ?
C23A H23A 0.9500 . ?
P2 C1B 1.791(3) . ?
P2 C7B 1.793(3) . ?
P2 C13B 1.796(3) . ?
P2 C19B 1.791(3) . ?
C1B C2B 1.394(4) . ?
C1B C6B 1.399(4) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.384(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.376(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.384(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.386(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.399(4) . ?
C7B C12B 1.389(4) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.387(4) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.384(5) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.375(5) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.391(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.405(4) . ?
C13B C18B 1.390(4) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.387(4) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.378(5) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.385(5) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.385(4) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.393(4) . ?
C19B C24B 1.395(4) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.387(4) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.375(4) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.384(4) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.381(4) . ?
C24B H24B 0.9500 . ?
N1S C2S 1.119(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.456(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
Re2 Re1 Re2 90.389(7) . 2_886 ?
Re2 Re1 Re3 60.001(5) . 2_886 ?
Re2 Re1 Mo3 60.001(5) . 2_886 ?
Re3 Re1 Re2 60.047(5) 2_886 2_886 ?
Re3 Re1 Re2 60.056(6) . 2_886 ?
Re3 Re1 Re2 60.354(6) . . ?
Re3 Re1 Re3 90.007(6) . 2_886 ?
Re3 Re1 Mo3 90.0 . 2_886 ?
Mo3 Re1 Re2 60.047(5) 2_886 2_886 ?
Mo3 Re1 Re3 0.0 2_886 2_886 ?
Se1 Re1 Re2 57.910(7) . 2_886 ?
Se1 Re1 Re2 119.152(9) . . ?
Se1 Re1 Re3 58.824(8) . . ?
Se1 Re1 Re3 117.954(8) . 2_886 ?
Se1 Re1 Mo3 117.954(8) . 2_886 ?
Se1 Re1 Se2 89.292(10) . . ?
Se1 Re1 Se4 90.684(10) . . ?
Se2 Re1 Re2 58.421(8) . 2_886 ?
Se2 Re1 Re2 118.348(9) . . ?
Se2 Re1 Re3 58.352(8) . 2_886 ?
Se2 Re1 Re3 118.460(9) . . ?
Se2 Re1 Mo3 58.352(8) . 2_886 ?
Se2 Re1 Se4 176.054(11) . . ?
Se3 Re1 Re2 58.848(8) . . ?
Se3 Re1 Re2 118.528(8) . 2_886 ?
Se3 Re1 Re3 58.481(7) . 2_886 ?
Se3 Re1 Re3 119.181(9) . . ?
Se3 Re1 Mo3 58.481(7) . 2_886 ?
Se3 Re1 Se1 176.333(10) . . ?
Se3 Re1 Se2 89.240(10) . . ?
Se3 Re1 Se4 90.549(10) . . ?
Se4 Re1 Re2 58.384(8) . . ?
Se4 Re1 Re2 118.428(9) . 2_886 ?
Se4 Re1 Re3 58.385(8) . . ?
Se4 Re1 Re3 118.362(9) . 2_886 ?
Se4 Re1 Mo3 118.362(9) . 2_886 ?
C3 Re1 Re2 132.35(7) . . ?
C3 Re1 Re2 137.24(7) . 2_886 ?
C3 Re1 Re3 133.59(7) . . ?
C3 Re1 Re3 136.31(7) . 2_886 ?
C3 Re1 Mo3 136.31(7) . 2_886 ?
C3 Re1 Se1 92.70(7) . . ?
C3 Re1 Se2 94.57(7) . . ?
C3 Re1 Se3 90.76(7) . . ?
C3 Re1 Se4 89.37(7) . . ?
Re1 Re2 Re3 59.615(6) . . ?
Re1 Re2 Re3 60.064(5) . 2_886 ?
Re1 Re2 Mo1 89.6 . 2_886 ?
Re1 Re2 Mo3 60.064(5) . 2_886 ?
Re3 Re2 Re3 89.618(6) 2_886 . ?
Re3 Re2 Mo1 59.853(5) . 2_886 ?
Re3 Re2 Mo1 59.577(6) 2_886 2_886 ?
Mo3 Re2 Re3 0.0 2_886 2_886 ?
Mo3 Re2 Re3 89.6 2_886 . ?
Mo3 Re2 Mo1 59.577(6) 2_886 2_886 ?
Se1 Re2 Re1 118.910(9) 2_886 . ?
Se1 Re2 Re3 58.860(8) 2_886 2_886 ?
Se1 Re2 Re3 118.421(9) 2_886 . ?
Se1 Re2 Mo1 58.572(8) 2_886 2_886 ?
Se1 Re2 Mo3 58.860(8) 2_886 2_886 ?
Se1 Re2 Se2 89.721(10) 2_886 2_886 ?
Se1 Re2 Se3 90.297(10) 2_886 . ?
Se1 Re2 Se4 176.407(11) 2_886 . ?
Se2 Re2 Re1 117.900(9) 2_886 . ?
Se2 Re2 Re3 58.296(8) 2_886 . ?
Se2 Re2 Re3 118.022(9) 2_886 2_886 ?
Se2 Re2 Mo1 58.461(8) 2_886 2_886 ?
Se2 Re2 Mo3 118.022(9) 2_886 2_886 ?
Se2 Re2 Se3 175.427(11) 2_886 . ?
Se3 Re2 Re1 58.285(8) . . ?
Se3 Re2 Re3 58.328(7) . 2_886 ?
Se3 Re2 Re3 117.880(9) . . ?
Se3 Re2 Mo1 117.883(9) . 2_886 ?
Se3 Re2 Mo3 58.328(7) . 2_886 ?
Se4 Re2 Re1 58.726(8) . . ?
Se4 Re2 Re3 58.231(7) . . ?
Se4 Re2 Re3 118.767(10) . 2_886 ?
Se4 Re2 Mo1 118.080(9) . 2_886 ?
Se4 Re2 Mo3 118.767(10) . 2_886 ?
Se4 Re2 Se2 89.291(10) . 2_886 ?
Se4 Re2 Se3 90.413(10) . . ?
C2 Re2 Re1 134.78(8) . . ?
C2 Re2 Re3 132.71(7) . 2_886 ?
C2 Re2 Re3 137.67(7) . . ?
C2 Re2 Mo1 135.51(8) . 2_886 ?
C2 Re2 Mo3 132.71(7) . 2_886 ?
C2 Re2 Se1 90.11(7) . 2_886 ?
C2 Re2 Se2 94.19(8) . 2_886 ?
C2 Re2 Se3 90.38(8) . . ?
C2 Re2 Se4 93.41(7) . . ?
Re1 Re3 Re1 89.994(6) . 2_886 ?
Re1 Re3 Re2 60.368(5) . 2_886 ?
Re1 Re3 Mo1 0.000(8) 2_886 2_886 ?
Re1 Re3 Mo1 90.0 . 2_886 ?
Re1 Re3 Mo2 60.368(5) . 2_886 ?
Re2 Re3 Re1 59.937(6) 2_886 2_886 ?
Re2 Re3 Mo1 59.937(6) 2_886 2_886 ?
Mo2 Re3 Re1 59.937(6) 2_886 2_886 ?
Mo2 Re3 Re2 0.0 2_886 2_886 ?
Mo2 Re3 Mo1 59.937(6) 2_886 2_886 ?
Se1 Re3 Re1 58.566(8) . . ?
Se1 Re3 Re1 117.863(8) . 2_886 ?
Se1 Re3 Re2 57.940(7) . 2_886 ?
Se1 Re3 Mo1 117.863(8) . 2_886 ?
Se1 Re3 Mo2 57.940(7) . 2_886 ?
Se2 Re3 Re1 58.620(8) 2_886 2_886 ?
Se2 Re3 Re1 118.542(9) 2_886 . ?
Se2 Re3 Re2 118.552(8) 2_886 2_886 ?
Se2 Re3 Mo1 58.620(8) 2_886 2_886 ?
Se2 Re3 Mo2 118.552(8) 2_886 2_886 ?
Se2 Re3 Se1 176.032(11) 2_886 . ?
Se2 Re3 Se3 89.345(10) 2_886 2_886 ?
Se3 Re3 Re1 58.385(7) 2_886 2_886 ?
Se3 Re3 Re1 119.139(9) 2_886 . ?
Se3 Re3 Re2 58.793(8) 2_886 2_886 ?
Se3 Re3 Mo1 58.385(7) 2_886 2_886 ?
Se3 Re3 Mo2 58.793(8) 2_886 2_886 ?
Se3 Re3 Se1 90.018(10) 2_886 . ?
Se4 Re3 Re1 58.941(8) . . ?
Se4 Re3 Re1 118.538(9) . 2_886 ?
Se4 Re3 Re2 119.297(9) . 2_886 ?
Se4 Re3 Mo1 118.538(9) . 2_886 ?
Se4 Re3 Mo2 119.297(9) . 2_886 ?
Se4 Re3 Se1 90.869(10) . . ?
Se4 Re3 Se2 89.559(10) . 2_886 ?
Se4 Re3 Se3 176.782(10) . 2_886 ?
C1 Re3 Re1 133.39(8) . . ?
C1 Re3 Re1 136.62(8) . 2_886 ?
C1 Re3 Re2 134.88(7) . 2_886 ?
C1 Re3 Mo1 136.62(8) . 2_886 ?
C1 Re3 Mo2 134.88(7) . 2_886 ?
C1 Re3 Se1 91.18(8) . . ?
C1 Re3 Se2 92.77(8) . 2_886 ?
C1 Re3 Se3 92.77(7) . 2_886 ?
C1 Re3 Se4 90.30(7) . . ?
Re1 Se1 Re3 62.609(8) . . ?
Re2 Se1 Re1 63.517(8) 2_886 . ?
Re2 Se1 Re3 63.198(8) 2_886 . ?
Mo2 Se1 Re1 63.517(8) 2_886 . ?
Mo2 Se1 Re2 0.0 2_886 2_886 ?
Mo2 Se1 Re3 63.198(8) 2_886 . ?
Re2 Se2 Re1 63.116(8) 2_886 . ?
Re3 Se2 Re1 63.027(8) 2_886 . ?
Re3 Se2 Re2 63.181(8) 2_886 2_886 ?
Re3 Se2 Mo2 63.181(8) 2_886 2_886 ?
Mo2 Se2 Re1 63.116(8) 2_886 . ?
Mo2 Se2 Re2 0.0 2_886 2_886 ?
Mo3 Se2 Re1 63.027(8) 2_886 . ?
Mo3 Se2 Re2 63.181(8) 2_886 2_886 ?
Mo3 Se2 Re3 0.0 2_886 2_886 ?
Mo3 Se2 Mo2 63.181(8) 2_886 2_886 ?
Re1 Se3 Re2 62.867(8) . . ?
Re1 Se3 Re3 63.134(8) . 2_886 ?
Re1 Se3 Mo3 63.134(8) . 2_886 ?
Re3 Se3 Re2 62.878(8) 2_886 . ?
Mo3 Se3 Re2 62.878(8) 2_886 . ?
Mo3 Se3 Re3 0.0 2_886 2_886 ?
Re2 Se4 Re1 62.890(8) . . ?
Re3 Se4 Re1 62.674(8) . . ?
Re3 Se4 Re2 63.326(8) . . ?
N1 C1 Re3 179.1(3) . . ?
N2 C2 Re2 177.8(3) . . ?
N3 C3 Re1 177.9(2) . . ?
C1A P1 C7A 108.97(13) . . ?
C1A P1 C13A 109.10(13) . . ?
C1A P1 C18A 107.03(13) . . ?
C7A P1 C13A 111.65(13) . . ?
C7A P1 C18A 107.95(13) . . ?
C13A P1 C18A 112.00(12) . . ?
C2A C1A P1 119.0(2) . . ?
C2A C1A C6A 119.9(3) . . ?
C6A C1A P1 121.0(2) . . ?
C1A C2A H2A 120.1 . . ?
C3A C2A C1A 119.8(3) . . ?
C3A C2A H2A 120.1 . . ?
C2A C3A H3A 119.9 . . ?
C2A C3A C4A 120.1(3) . . ?
C4A C3A H3A 119.9 . . ?
C13A C3AA H3AA 119.9 . . ?
C17A C3AA H3AA 119.9 . . ?
C17A C3AA C13A 120.1(3) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.3(3) . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.4(3) . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A H6A 120.3 . . ?
C5A C6A C1A 119.5(3) . . ?
C5A C6A H6A 120.3 . . ?
C8A C7A P1 120.0(2) . . ?
C8A C7A C12A 119.9(3) . . ?
C12A C7A P1 119.9(2) . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A C7A 119.7(3) . . ?
C9A C8A H8A 120.1 . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A C8A 120.2(3) . . ?
C10A C9A H9A 119.9 . . ?
C9A C10A H10A 119.8 . . ?
C9A C10A C11A 120.4(3) . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A H11A 120.1 . . ?
C10A C11A C12A 119.8(3) . . ?
C12A C11A H11A 120.1 . . ?
C7A C12A H12A 120.1 . . ?
C11A C12A C7A 119.9(3) . . ?
C11A C12A H12A 120.1 . . ?
C3AA C13A P1 119.1(2) . . ?
C14A C13A P1 121.7(2) . . ?
C14A C13A C3AA 119.2(3) . . ?
C13A C14A H14A 119.9 . . ?
C13A C14A C15A 120.3(3) . . ?
C15A C14A H14A 119.9 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.1(3) . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 119.9 . . ?
C15A C16A C17A 120.2(3) . . ?
C17A C16A H16A 119.9 . . ?
C3AA C17A C16A 120.1(3) . . ?
C3AA C17A H17A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C19A C18A P1 119.3(2) . . ?
C19A C18A C23A 119.8(3) . . ?
C23A C18A P1 120.7(2) . . ?
C18A C19A H19A 120.2 . . ?
C18A C19A C20A 119.7(3) . . ?
C20A C19A H19A 120.2 . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A C19A 120.1(3) . . ?
C21A C20A H20A 119.9 . . ?
C20A C21A H21A 119.7 . . ?
C20A C21A C22A 120.6(3) . . ?
C22A C21A H21A 119.7 . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A C21A 119.6(3) . . ?
C23A C22A H22A 120.2 . . ?
C18A C23A H23A 119.9 . . ?
C22A C23A C18A 120.2(3) . . ?
C22A C23A H23A 119.9 . . ?
C1B P2 C7B 107.88(13) . . ?
C1B P2 C13B 109.89(13) . . ?
C7B P2 C13B 107.39(13) . . ?
C19B P2 C1B 108.66(13) . . ?
C19B P2 C7B 111.43(13) . . ?
C19B P2 C13B 111.51(13) . . ?
C2B C1B P2 121.7(2) . . ?
C2B C1B C6B 119.5(3) . . ?
C6B C1B P2 118.8(2) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0(3) . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 119.9(3) . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 119.5 . . ?
C3B C4B C5B 120.9(3) . . ?
C5B C4B H4B 119.5 . . ?
C4B C5B H5B 120.2 . . ?
C4B C5B C6B 119.6(3) . . ?
C6B C5B H5B 120.2 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0(3) . . ?
C5B C6B H6B 120.0 . . ?
C8B C7B P2 117.0(2) . . ?
C12B C7B P2 122.3(2) . . ?
C12B C7B C8B 120.4(3) . . ?
C7B C8B H8B 120.4 . . ?
C9B C8B C7B 119.2(3) . . ?
C9B C8B H8B 120.4 . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B C8B 120.4(3) . . ?
C10B C9B H9B 119.8 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0(3) . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B H11B 119.6 . . ?
C10B C11B C12B 120.8(3) . . ?
C12B C11B H11B 119.6 . . ?
C7B C12B C11B 119.2(3) . . ?
C7B C12B H12B 120.4 . . ?
C11B C12B H12B 120.4 . . ?
C14B C13B P2 118.4(2) . . ?
C18B C13B P2 121.6(2) . . ?
C18B C13B C14B 119.9(3) . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B C13B 119.5(3) . . ?
C15B C14B H14B 120.3 . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B C14B 120.2(3) . . ?
C16B C15B H15B 119.9 . . ?
C15B C16B H16B 119.7 . . ?
C15B C16B C17B 120.6(3) . . ?
C17B C16B H16B 119.7 . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0(3) . . ?
C18B C17B H17B 120.0 . . ?
C13B C18B H18B 120.1 . . ?
C17B C18B C13B 119.9(3) . . ?
C17B C18B H18B 120.1 . . ?
C20B C19B P2 122.7(2) . . ?
C20B C19B C24B 119.8(3) . . ?
C24B C19B P2 117.5(2) . . ?
C19B C20B H20B 120.4 . . ?
C21B C20B C19B 119.1(3) . . ?
C21B C20B H20B 120.4 . . ?
C20B C21B H21B 119.5 . . ?
C22B C21B C20B 121.0(3) . . ?
C22B C21B H21B 119.5 . . ?
C21B C22B H22B 120.0 . . ?
C21B C22B C23B 119.9(3) . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0(3) . . ?
C24B C23B H23B 120.0 . . ?
C19B C24B H24B 119.9 . . ?
C23B C24B C19B 120.1(3) . . ?
C23B C24B H24B 119.9 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
N1S C2S C1S 179.6(5) . . ?

_refine_diff_density_max         1.005
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_mv246_cs
_database_code_depnum_ccdc_archive 'CCDC 1558005'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT214_mv246_cs            
;
PROBLEM: (Anion/Solvent) (Anion/Solvent) ADP max/min Ratio
5.2 prolat
RESPONSE: The nearby positions Cs2A, Cs2B, Cs2C, Cs2D belong to
the disordered Cs atoms lying in the channel-like cavities. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 Cs5 Mo3 N6 O Re3 Se8'
_chemical_formula_weight         2314.77

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'

_cell_length_a                   9.9219(2)
_cell_length_b                   9.9219(2)
_cell_length_c                   19.6531(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1675.53(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4290
_cell_measurement_theta_min      4.0910
_cell_measurement_theta_max      29.3830

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.588
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    25.938
_shelx_estimated_absorpt_T_min   0.084
_shelx_estimated_absorpt_T_max   0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            8229
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.108
_diffrn_reflns_theta_max         29.533
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1448
_reflns_number_gt                1352
_reflns_threshold_expression     >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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.0159P)²+57.8200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1448
_refine_ls_number_parameters     86
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_restrained_S_all      1.292
_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 0.14260(6) 0.16316(6) 0.05497(3) 0.00881(15) Uani 0.5 1 d . . P . .
Mo1 Mo 0.14260(6) 0.16316(6) 0.05497(3) 0.00881(15) Uani 0.5 1 d . . P . .
Se1 Se 0.31427(12) 0.03989(12) 0.05262(5) 0.0124(2) Uani 1 1 d . . . . .
Se2 Se 0.0000 0.0000 0.15830(8) 0.0141(4) Uani 1 3 d S T P . .
C1 C 0.3004(13) 0.3485(14) 0.1213(6) 0.019(2) Uani 1 1 d . . . . .
N1 N 0.3794(15) 0.4488(13) 0.1582(6) 0.035(3) Uani 1 1 d . . . . .
Cs1 Cs 0.3333 -0.3333 0.03855(7) 0.0196(3) Uani 1 3 d S T P . .
Cs2A Cs 0.598(2) 0.726(3) 0.2649(13) 0.047(4) Uani 0.148(3) 1 d . U P . .
Cs2B Cs 0.6459(11) 0.6946(10) 0.2551(4) 0.048(4) Uani 0.225(3) 1 d . U P . .
Cs2C Cs 0.561(3) 0.708(4) 0.268(2) 0.044(4) Uani 0.109(3) 1 d . U P . .
Cs2D Cs 0.458(8) 0.727(6) 0.284(2) 0.044(6) Uani 0.018(2) 1 d . U P . .
O1W O 0.3333 0.6667 0.354(2) 0.054(11) Uani 0.5 3 d S T P . .


_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 Re1 2.6451(9) 2 ?
Re1 Re1 2.6451(9) 3 ?
Re1 Re1 2.6459(9) 8 ?
Re1 Re1 2.6459(9) 9 ?
Re1 Mo1 2.6451(9) 2 ?
Re1 Mo1 2.6451(9) 3 ?
Re1 Mo1 2.6459(9) 8 ?
Re1 Se1 2.5433(11) 9 ?
Re1 Se1 2.5461(12) . ?
Re1 Se1 2.5488(12) 2 ?
Re1 Se2 2.5409(14) . ?
Re1 C1 2.157(11) . ?
Se1 Re1 2.5433(11) 8 ?
Se1 Re1 2.5488(12) 3 ?
Se1 Mo1 2.5433(11) 8 ?
Se1 Mo1 2.5488(12) 3 ?
Se1 Cs1 3.7057(12) 7_655 ?
Se1 Cs1 3.8113(11) . ?
Se1 Cs2A 3.69(3) 5_655 ?
Se1 Cs2B 3.796(7) 5_655 ?
Se1 Cs2C 3.71(4) 5_655 ?
Se1 Cs2D 3.93(5) 5_655 ?
Se2 Re1 2.5409(14) 2 ?
Se2 Re1 2.5409(14) 3 ?
Se2 Mo1 2.5409(14) 2 ?
Se2 Mo1 2.5409(14) 3 ?
Se2 Cs2B 3.712(9) 4_565 ?
Se2 Cs2B 3.712(9) 5_655 ?
Se2 Cs2B 3.712(9) 6_445 ?
Se2 Cs2B 3.808(9) 1_445 ?
Se2 Cs2B 3.808(9) 2_655 ?
Se2 Cs2B 3.808(9) 3_565 ?
C1 N1 1.162(15) . ?
C1 Cs1 3.418(12) 1_565 ?
C1 Cs2A 3.47(3) 3_565 ?
C1 Cs2A 3.61(3) 5_655 ?
C1 Cs2B 3.646(14) 3_565 ?
C1 Cs2C 3.58(4) 3_565 ?
C1 Cs2C 3.66(4) 5_655 ?
C1 Cs2D 3.42(5) 5_655 ?
C1 Cs2D 3.83(5) 3_565 ?
N1 Cs1 3.376(12) 1_565 ?
N1 Cs2A 3.11(3) 3_565 ?
N1 Cs2A 3.27(3) . ?
N1 Cs2A 3.35(3) 6 ?
N1 Cs2B 3.181(14) . ?
N1 Cs2B 3.224(14) 6 ?
N1 Cs2C 3.12(4) 3_565 ?
N1 Cs2C 3.14(4) . ?
N1 Cs2C 3.22(4) 6 ?
N1 Cs2D 3.04(5) 3_565 ?
N1 Cs2D 3.15(5) 5_655 ?
Cs1 Se1 3.8113(11) 2_545 ?
Cs1 Se1 3.7057(12) 8 ?
Cs1 Se1 3.7057(12) 7_655 ?
Cs1 Se1 3.7057(12) 9_545 ?
Cs1 C1 3.418(12) 1_545 ?
Cs1 C1 3.418(12) 2_655 ?
Cs1 C1 3.418(12) 3 ?
Cs1 N1 3.376(12) 1_545 ?
Cs1 N1 3.376(12) 3 ?
Cs1 N1 3.376(12) 2_655 ?
Cs1 O1W 3.63(5) 10_545 ?
Cs2A C1 3.47(3) 2_665 ?
Cs2A N1 3.11(3) 2_665 ?
Cs2A N1 3.35(3) 6 ?
Cs2A Cs2A 2.29(7) 6 ?
Cs2A Cs2B 0.72(3) . ?
Cs2A Cs2B 1.57(4) 6 ?
Cs2A Cs2C 2.46(2) 6 ?
Cs2A Cs2D 1.44(9) . ?
Cs2A Cs2D 3.27(6) 2_665 ?
Cs2A Cs2D 2.86(8) 3_565 ?
Cs2A O1W 2.95(4) . ?
Cs2B N1 3.224(14) 6 ?
Cs2B N1 3.492(15) 2_665 ?
Cs2B Cs2A 1.57(4) 6 ?
Cs2B Cs2B 0.860(17) 6 ?
Cs2B Cs2C 0.95(4) . ?
Cs2B Cs2C 1.77(5) 6 ?
Cs2B Cs2D 2.13(8) . ?
Cs2B Cs2D 2.94(9) 6 ?
Cs2B Cs2D 3.31(8) 3_565 ?
Cs2B O1W 3.55(3) . ?
Cs2C C1 3.58(4) 2_665 ?
Cs2C N1 3.12(4) 2_665 ?
Cs2C N1 3.22(4) 6 ?
Cs2C Cs2A 2.46(2) 6 ?
Cs2C Cs2B 1.77(5) 6 ?
Cs2C Cs2C 2.61(9) 6 ?
Cs2C Cs2D 1.18(9) . ?
Cs2C Cs2D 2.54(9) 3_565 ?
Cs2C Cs2D 3.00(7) 2_665 ?
Cs2C O1W 2.69(5) . ?
Cs2D N1 3.04(5) 2_665 ?
Cs2D N1 3.15(5) 5_665 ?
Cs2D Cs2A 2.86(8) 2_665 ?
Cs2D Cs2B 2.94(9) 6 ?
Cs2D Cs2C 2.54(9) 2_665 ?
Cs2D Cs2C 3.00(7) 3_565 ?
Cs2D Cs2D 1.85(12) 2_665 ?
Cs2D Cs2D 1.85(12) 3_565 ?
Cs2D O1W 1.73(7) . ?
O1W Cs2A 2.95(4) 2_665 ?
O1W Cs2A 2.95(4) 3_565 ?
O1W Cs2B 3.55(3) 2_665 ?
O1W Cs2B 3.55(3) 3_565 ?
O1W Cs2C 2.69(5) 2_665 ?
O1W Cs2C 2.69(5) 3_565 ?
O1W Cs2D 1.73(7) 2_665 ?
O1W Cs2D 1.73(7) 3_565 ?

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
Re1 Re1 Re1 59.98(3) 8 9 ?
Re1 Re1 Re1 60.0 3 2 ?
Re1 Re1 Re1 60.010(13) 2 9 ?
Re1 Re1 Re1 60.010(13) 3 8 ?
Re1 Re1 Re1 90.000(1) 2 8 ?
Re1 Re1 Re1 90.0 3 9 ?
Re1 Re1 Mo1 0.00(4) 2 2 ?
Re1 Re1 Mo1 60.0 3 2 ?
Re1 Re1 Mo1 90.000(1) 2 8 ?
Re1 Re1 Mo1 60.010(13) 3 8 ?
Mo1 Re1 Re1 0.0 3 3 ?
Mo1 Re1 Re1 0.0 8 8 ?
Mo1 Re1 Re1 60.0 2 9 ?
Mo1 Re1 Re1 60.0 3 2 ?
Mo1 Re1 Re1 60.0 3 8 ?
Mo1 Re1 Re1 60.0 8 9 ?
Mo1 Re1 Re1 90.0 2 8 ?
Mo1 Re1 Re1 90.0 3 9 ?
Mo1 Re1 Mo1 60.010(13) 3 8 ?
Mo1 Re1 Mo1 90.000(1) 2 8 ?
Mo1 Re1 Mo1 60.0 3 2 ?
Se1 Re1 Re1 58.59(3) 2 9 ?
Se1 Re1 Re1 58.62(3) . 8 ?
Se1 Re1 Re1 58.67(3) 2 2 ?
Se1 Re1 Re1 58.73(3) 9 9 ?
Se1 Re1 Re1 58.77(3) . 3 ?
Se1 Re1 Re1 58.80(3) 9 8 ?
Se1 Re1 Re1 118.56(3) 2 8 ?
Se1 Re1 Re1 118.60(3) . 9 ?
Se1 Re1 Re1 118.66(3) 2 3 ?
Se1 Re1 Re1 118.73(3) 9 2 ?
Se1 Re1 Re1 118.76(3) . 2 ?
Se1 Re1 Re1 118.80(3) 9 3 ?
Se1 Re1 Mo1 58.62(3) . 8 ?
Se1 Re1 Mo1 58.67(3) 2 2 ?
Se1 Re1 Mo1 58.77(3) . 3 ?
Se1 Re1 Mo1 58.80(3) 9 8 ?
Se1 Re1 Mo1 118.56(3) 2 8 ?
Se1 Re1 Mo1 118.66(3) 2 3 ?
Se1 Re1 Mo1 118.73(3) 9 2 ?
Se1 Re1 Mo1 118.76(3) . 2 ?
Se1 Re1 Mo1 118.80(3) 9 3 ?
Se1 Re1 Se1 89.82(3) 9 2 ?
Se1 Re1 Se1 89.88(3) 9 . ?
Se1 Re1 Se1 176.70(4) . 2 ?
Se2 Re1 Re1 58.63(2) . 2 ?
Se2 Re1 Re1 58.63(2) . 3 ?
Se2 Re1 Re1 118.63(2) . 9 ?
Se2 Re1 Re1 118.64(2) . 8 ?
Se2 Re1 Mo1 58.63(2) . 2 ?
Se2 Re1 Mo1 58.63(2) . 3 ?
Se2 Re1 Mo1 118.64(2) . 8 ?
Se2 Re1 Se1 90.03(3) . 2 ?
Se2 Re1 Se1 90.09(3) . . ?
Se2 Re1 Se1 176.81(4) . 9 ?
C1 Re1 Re1 132.9(3) . 2 ?
C1 Re1 Re1 134.3(3) . 3 ?
C1 Re1 Re1 135.6(3) . 9 ?
C1 Re1 Re1 137.1(3) . 8 ?
C1 Re1 Mo1 132.9(3) . 2 ?
C1 Re1 Mo1 134.3(3) . 3 ?
C1 Re1 Mo1 137.1(3) . 8 ?
C1 Re1 Se1 90.7(3) . 2 ?
C1 Re1 Se1 92.6(3) . . ?
C1 Re1 Se1 93.4(3) . 9 ?
C1 Re1 Se2 89.8(3) . . ?
Re1 Se1 Re1 62.55(3) . 3 ?
Re1 Se1 Re1 62.61(3) 8 3 ?
Re1 Se1 Re1 62.65(3) 8 . ?
Re1 Se1 Mo1 62.6 . 3 ?
Re1 Se1 Mo1 62.61(3) 8 3 ?
Re1 Se1 Cs1 84.58(3) 3 . ?
Re1 Se1 Cs1 86.92(3) 8 7_655 ?
Re1 Se1 Cs1 103.08(3) . 7_655 ?
Re1 Se1 Cs1 100.38(4) 8 . ?
Re1 Se1 Cs1 146.95(4) . . ?
Re1 Se1 Cs1 149.47(4) 3 7_655 ?
Re1 Se1 Cs2A 90.2(4) . 5_655 ?
Re1 Se1 Cs2A 101.6(3) 3 5_655 ?
Re1 Se1 Cs2A 152.4(4) 8 5_655 ?
Re1 Se1 Cs2B 93.32(13) . 5_655 ?
Re1 Se1 Cs2B 93.86(14) 3 5_655 ?
Re1 Se1 Cs2B 151.66(14) 8 5_655 ?
Re1 Se1 Cs2C 93.0(5) . 5_655 ?
Re1 Se1 Cs2C 106.5(5) 3 5_655 ?
Re1 Se1 Cs2C 155.6(4) 8 5_655 ?
Re1 Se1 Cs2D 92.1(7) . 5_655 ?
Re1 Se1 Cs2D 150.4(9) 8 5_655 ?
Re1 Se1 Cs2D 121.3(10) 3 5_655 ?
Mo1 Se1 Re1 0.0 3 3 ?
Mo1 Se1 Re1 0.0 8 8 ?
Mo1 Se1 Re1 62.6 8 . ?
Mo1 Se1 Re1 62.6 8 3 ?
Mo1 Se1 Mo1 62.61(3) 8 3 ?
Mo1 Se1 Cs1 84.58(3) 3 . ?
Mo1 Se1 Cs1 86.92(3) 8 7_655 ?
Mo1 Se1 Cs1 100.38(4) 8 . ?
Mo1 Se1 Cs1 149.47(4) 3 7_655 ?
Mo1 Se1 Cs2A 101.6(3) 3 5_655 ?
Mo1 Se1 Cs2A 152.4(4) 8 5_655 ?
Mo1 Se1 Cs2B 93.86(14) 3 5_655 ?
Mo1 Se1 Cs2B 151.66(14) 8 5_655 ?
Mo1 Se1 Cs2C 155.6(4) 8 5_655 ?
Mo1 Se1 Cs2C 106.5(5) 3 5_655 ?
Mo1 Se1 Cs2D 121.3(10) 3 5_655 ?
Mo1 Se1 Cs2D 150.4(9) 8 5_655 ?
Cs1 Se1 Cs1 104.04(3) 7_655 . ?
Cs1 Se1 Cs2B 114.63(14) 7_655 5_655 ?
Cs1 Se1 Cs2C 100.8(6) 7_655 5_655 ?
Cs1 Se1 Cs2D 84.0(11) 7_655 5_655 ?
Cs1 Se1 Cs2D 109.2(9) . 5_655 ?
Cs2A Se1 Cs1 105.3(4) 5_655 7_655 ?
Cs2A Se1 Cs1 100.4(6) 5_655 . ?
Cs2A Se1 Cs2B 10.9(5) 5_655 5_655 ?
Cs2A Se1 Cs2C 4.9(6) 5_655 5_655 ?
Cs2A Se1 Cs2D 21.6(12) 5_655 5_655 ?
Cs2B Se1 Cs1 92.26(12) 5_655 . ?
Cs2B Se1 Cs2D 31.9(12) 5_655 5_655 ?
Cs2C Se1 Cs1 100.1(6) 5_655 . ?
Cs2C Se1 Cs2B 14.4(7) 5_655 5_655 ?
Cs2C Se1 Cs2D 17.5(13) 5_655 5_655 ?
Re1 Se2 Re1 62.73(4) . 2 ?
Re1 Se2 Re1 62.73(4) . 3 ?
Re1 Se2 Re1 62.73(4) 2 3 ?
Re1 Se2 Mo1 62.7 . 2 ?
Re1 Se2 Mo1 62.7 . 3 ?
Re1 Se2 Mo1 62.73(4) 2 3 ?
Re1 Se2 Cs2B 92.19(11) . 3_565 ?
Re1 Se2 Cs2B 92.19(11) 2 1_445 ?
Re1 Se2 Cs2B 92.19(11) 3 2_655 ?
Re1 Se2 Cs2B 96.00(11) . 4_565 ?
Re1 Se2 Cs2B 96.00(11) 2 6_445 ?
Re1 Se2 Cs2B 96.00(11) 3 5_655 ?
Re1 Se2 Cs2B 95.40(13) . 5_655 ?
Re1 Se2 Cs2B 95.40(13) 2 4_565 ?
Re1 Se2 Cs2B 95.40(13) 3 6_445 ?
Re1 Se2 Cs2B 104.79(12) . 2_655 ?
Re1 Se2 Cs2B 104.79(12) 2 3_565 ?
Re1 Se2 Cs2B 104.79(12) 3 1_445 ?
Re1 Se2 Cs2B 154.78(12) . 1_445 ?
Re1 Se2 Cs2B 154.22(13) . 6_445 ?
Re1 Se2 Cs2B 154.22(13) 2 5_655 ?
Re1 Se2 Cs2B 154.22(13) 3 4_565 ?
Re1 Se2 Cs2B 154.78(12) 2 2_655 ?
Re1 Se2 Cs2B 154.78(12) 3 3_565 ?
Mo1 Se2 Re1 0.0 2 2 ?
Mo1 Se2 Re1 0.0 3 3 ?
Mo1 Se2 Re1 62.7 2 3 ?
Mo1 Se2 Mo1 62.73(4) 2 3 ?
Mo1 Se2 Cs2B 92.19(11) 2 1_445 ?
Mo1 Se2 Cs2B 92.19(11) 3 2_655 ?
Mo1 Se2 Cs2B 95.40(13) 2 4_565 ?
Mo1 Se2 Cs2B 95.40(13) 3 6_445 ?
Mo1 Se2 Cs2B 96.00(11) 2 6_445 ?
Mo1 Se2 Cs2B 96.00(11) 3 5_655 ?
Mo1 Se2 Cs2B 104.79(12) 2 3_565 ?
Mo1 Se2 Cs2B 104.79(12) 3 1_445 ?
Mo1 Se2 Cs2B 154.78(12) 2 2_655 ?
Mo1 Se2 Cs2B 154.78(12) 3 3_565 ?
Mo1 Se2 Cs2B 154.22(13) 2 5_655 ?
Mo1 Se2 Cs2B 154.22(13) 3 4_565 ?
Cs2B Se2 Cs2B 13.1(2) 4_565 3_565 ?
Cs2B Se2 Cs2B 13.1(2) 5_655 2_655 ?
Cs2B Se2 Cs2B 13.1(2) 6_445 1_445 ?
Cs2B Se2 Cs2B 88.6(2) 4_565 1_445 ?
Cs2B Se2 Cs2B 88.6(2) 5_655 3_565 ?
Cs2B Se2 Cs2B 88.6(2) 6_445 2_655 ?
Cs2B Se2 Cs2B 97.21(15) 2_655 1_445 ?
Cs2B Se2 Cs2B 97.21(15) 3_565 1_445 ?
Cs2B Se2 Cs2B 97.21(15) 3_565 2_655 ?
Cs2B Se2 Cs2B 100.65(15) 4_565 6_445 ?
Cs2B Se2 Cs2B 100.65(15) 5_655 4_565 ?
Cs2B Se2 Cs2B 100.65(15) 5_655 6_445 ?
Cs2B Se2 Cs2B 108.1(2) 4_565 2_655 ?
Cs2B Se2 Cs2B 108.1(2) 5_655 1_445 ?
Cs2B Se2 Cs2B 108.1(2) 6_445 3_565 ?
Re1 C1 Cs1 101.2(4) . 1_565 ?
Re1 C1 Cs2A 99.4(6) . 5_655 ?
Re1 C1 Cs2A 114.8(7) . 3_565 ?
Re1 C1 Cs2B 103.8(4) . 3_565 ?
Re1 C1 Cs2C 101.8(8) . 5_655 ?
Re1 C1 Cs2C 118.8(8) . 3_565 ?
Re1 C1 Cs2D 115.2(13) . 5_655 ?
Re1 C1 Cs2D 136.7(13) . 3_565 ?
N1 C1 Re1 176.7(11) . . ?
N1 C1 Cs1 78.1(8) . 1_565 ?
N1 C1 Cs2A 62.2(10) . 3_565 ?
N1 C1 Cs2A 81.8(10) . 5_655 ?
N1 C1 Cs2B 73.2(9) . 3_565 ?
N1 C1 Cs2C 58.2(11) . 3_565 ?
N1 C1 Cs2C 79.7(11) . 5_655 ?
N1 C1 Cs2D 67.0(14) . 5_655 ?
N1 C1 Cs2D 40.3(15) . 3_565 ?
Cs1 C1 Cs2A 94.1(4) 1_565 3_565 ?
Cs1 C1 Cs2A 158.1(6) 1_565 5_655 ?
Cs1 C1 Cs2B 94.5(3) 1_565 3_565 ?
Cs1 C1 Cs2C 90.5(5) 1_565 3_565 ?
Cs1 C1 Cs2C 154.2(7) 1_565 5_655 ?
Cs1 C1 Cs2D 85.9(7) 1_565 3_565 ?
Cs1 C1 Cs2D 135.7(15) 1_565 5_655 ?
Cs2A C1 Cs2A 84.1(6) 3_565 5_655 ?
Cs2A C1 Cs2B 87.9(4) 5_655 3_565 ?
Cs2A C1 Cs2B 11.2(5) 3_565 3_565 ?
Cs2A C1 Cs2C 4.9(7) 5_655 5_655 ?
Cs2A C1 Cs2C 4.9(8) 3_565 3_565 ?
Cs2A C1 Cs2C 87.0(8) 3_565 5_655 ?
Cs2A C1 Cs2D 84.4(8) 5_655 3_565 ?
Cs2A C1 Cs2D 22.1(13) 3_565 3_565 ?
Cs2B C1 Cs2C 91.5(5) 3_565 5_655 ?
Cs2B C1 Cs2D 32.9(12) 3_565 3_565 ?
Cs2C C1 Cs2A 86.3(7) 3_565 5_655 ?
Cs2C C1 Cs2B 15.0(7) 3_565 3_565 ?
Cs2C C1 Cs2C 88.9(7) 3_565 5_655 ?
Cs2C C1 Cs2D 17.9(13) 3_565 3_565 ?
Cs2C C1 Cs2D 85.6(9) 5_655 3_565 ?
Cs2D C1 Cs2A 23.5(15) 5_655 5_655 ?
Cs2D C1 Cs2A 92.8(10) 5_655 3_565 ?
Cs2D C1 Cs2B 100.2(9) 5_655 3_565 ?
Cs2D C1 Cs2C 18.8(14) 5_655 5_655 ?
Cs2D C1 Cs2C 93.3(10) 5_655 3_565 ?
Cs2D C1 Cs2D 84.5(14) 5_655 3_565 ?
C1 N1 Cs1 82.2(8) . 1_565 ?
C1 N1 Cs2A 98.4(11) . 3_565 ?
C1 N1 Cs2A 178.7(11) . . ?
C1 N1 Cs2A 139.8(12) . 6 ?
C1 N1 Cs2B 152.1(11) . 6 ?
C1 N1 Cs2B 167.5(11) . . ?
C1 N1 Cs2C 103.4(12) . 3_565 ?
C1 N1 Cs2C 135.4(13) . 6 ?
C1 N1 Cs2C 173.9(12) . . ?
C1 N1 Cs2D 93.2(15) . 5_655 ?
C1 N1 Cs2D 125.4(19) . 3_565 ?
Cs2A N1 Cs1 98.8(6) . 1_565 ?
Cs2A N1 Cs1 102.1(6) 3_565 1_565 ?
Cs2A N1 Cs1 118.0(5) 6 1_565 ?
Cs2A N1 Cs2A 40.3(11) . 6 ?
Cs2A N1 Cs2A 80.6(10) 3_565 . ?
Cs2A N1 Cs2A 109.3(4) 3_565 6 ?
Cs2A N1 Cs2B 90.4(7) 3_565 . ?
Cs2A N1 Cs2B 101.3(7) 3_565 6 ?
Cs2A N1 Cs2C 5.8(8) 3_565 3_565 ?
Cs2A N1 Cs2C 75.4(5) 3_565 . ?
Cs2A N1 Cs2C 110.1(13) 3_565 6 ?
Cs2A N1 Cs2D 105.8(13) 3_565 5_655 ?
Cs2B N1 Cs1 104.7(3) . 1_565 ?
Cs2B N1 Cs1 112.4(4) 6 1_565 ?
Cs2B N1 Cs2A 12.3(5) 6 6 ?
Cs2B N1 Cs2A 12.7(6) . . ?
Cs2B N1 Cs2A 27.7(6) . 6 ?
Cs2B N1 Cs2A 28.0(7) 6 . ?
Cs2B N1 Cs2B 15.4(3) . 6 ?
Cs2B N1 Cs2C 32.2(7) . 6 ?
Cs2C N1 Cs1 99.6(7) 3_565 1_565 ?
Cs2C N1 Cs1 99.2(8) . 1_565 ?
Cs2C N1 Cs1 122.0(6) 6 1_565 ?
Cs2C N1 Cs2A 5.0(10) 6 6 ?
Cs2C N1 Cs2A 5.2(10) . . ?
Cs2C N1 Cs2A 44.5(5) . 6 ?
Cs2C N1 Cs2A 44.6(5) 6 . ?
Cs2C N1 Cs2A 75.7(6) 3_565 . ?
Cs2C N1 Cs2A 106.4(13) 3_565 6 ?
Cs2C N1 Cs2B 16.9(7) 6 6 ?
Cs2C N1 Cs2B 17.2(8) . . ?
Cs2C N1 Cs2B 32.3(8) . 6 ?
Cs2C N1 Cs2B 86.0(8) 3_565 . ?
Cs2C N1 Cs2B 97.6(9) 3_565 6 ?
Cs2C N1 Cs2C 70.5(14) 3_565 . ?
Cs2C N1 Cs2C 48.5(15) . 6 ?
Cs2C N1 Cs2C 107.7(4) 3_565 6 ?
Cs2C N1 Cs2D 88.2(13) . 5_655 ?
Cs2C N1 Cs2D 108.3(12) 3_565 5_655 ?
Cs2D N1 Cs1 100.9(9) 3_565 1_565 ?
Cs2D N1 Cs1 152.0(12) 5_655 1_565 ?
Cs2D N1 Cs2A 27.1(17) 3_565 3_565 ?
Cs2D N1 Cs2A 86.3(14) 5_655 . ?
Cs2D N1 Cs2A 52.0(15) 5_655 6 ?
Cs2D N1 Cs2A 53.7(17) 3_565 . ?
Cs2D N1 Cs2A 86.8(16) 3_565 6 ?
Cs2D N1 Cs2B 75.8(13) 5_655 . ?
Cs2D N1 Cs2B 62.5(14) 5_655 6 ?
Cs2D N1 Cs2B 64.2(16) 3_565 . ?
Cs2D N1 Cs2B 76.8(16) 3_565 6 ?
Cs2D N1 Cs2C 22.0(17) 3_565 3_565 ?
Cs2D N1 Cs2C 47.0(16) 5_655 6 ?
Cs2D N1 Cs2C 48.5(18) 3_565 . ?
Cs2D N1 Cs2C 88.9(16) 3_565 6 ?
Cs2D N1 Cs2D 104.1(12) 3_565 5_655 ?
Se1 Cs1 Se1 57.12(3) 9_545 2_545 ?
Se1 Cs1 Se1 57.12(3) 8 . ?
Se1 Cs1 Se1 75.96(3) 8 2_545 ?
Se1 Cs1 Se1 75.96(3) 7_655 . ?
Se1 Cs1 Se1 98.59(3) 8 7_655 ?
Se1 Cs1 Se1 98.59(3) 7_655 9_545 ?
Se1 Cs1 Se1 98.59(3) 8 9_545 ?
Se1 Cs1 Se1 119.479(6) . 2_545 ?
Se1 Cs1 Se1 152.97(4) 7_655 2_545 ?
Se1 Cs1 Se1 152.97(4) 9_545 . ?
C1 Cs1 Se1 55.03(19) 1_545 2_545 ?
C1 Cs1 Se1 55.03(19) 3 . ?
C1 Cs1 Se1 57.42(19) 3 8 ?
C1 Cs1 Se1 57.42(19) 1_545 9_545 ?
C1 Cs1 Se1 57.42(19) 2_655 7_655 ?
C1 Cs1 Se1 68.60(19) 3 2_545 ?
C1 Cs1 Se1 68.60(19) 2_655 . ?
C1 Cs1 Se1 124.9(2) 3 9_545 ?
C1 Cs1 Se1 124.9(2) 1_545 7_655 ?
C1 Cs1 Se1 124.9(2) 2_655 8 ?
C1 Cs1 Se1 130.98(19) 1_545 8 ?
C1 Cs1 Se1 130.98(19) 2_655 9_545 ?
C1 Cs1 Se1 130.98(19) 3 7_655 ?
C1 Cs1 Se1 146.56(19) 1_545 . ?
C1 Cs1 Se1 146.56(19) 2_655 2_545 ?
C1 Cs1 C1 99.2(2) 2_655 1_545 ?
C1 Cs1 C1 99.2(2) 3 1_545 ?
C1 Cs1 C1 99.2(2) 3 2_655 ?
C1 Cs1 O1W 118.41(19) 1_545 10_545 ?
C1 Cs1 O1W 118.41(19) 3 10_545 ?
C1 Cs1 O1W 118.41(19) 2_655 10_545 ?
N1 Cs1 Se1 61.3(2) 3 2_545 ?
N1 Cs1 Se1 61.3(2) 2_655 . ?
N1 Cs1 Se1 70.7(2) 1_545 2_545 ?
N1 Cs1 Se1 70.7(2) 3 . ?
N1 Cs1 Se1 75.0(2) 3 8 ?
N1 Cs1 Se1 75.0(2) 1_545 9_545 ?
N1 Cs1 Se1 75.0(2) 2_655 7_655 ?
N1 Cs1 Se1 117.6(2) 1_545 7_655 ?
N1 Cs1 Se1 117.6(2) 2_655 8 ?
N1 Cs1 Se1 117.6(2) 3 9_545 ?
N1 Cs1 Se1 131.3(2) 1_545 . ?
N1 Cs1 Se1 131.3(2) 2_655 2_545 ?
N1 Cs1 Se1 143.7(2) 3 7_655 ?
N1 Cs1 Se1 143.7(2) 1_545 8 ?
N1 Cs1 Se1 143.7(2) 2_655 9_545 ?
N1 Cs1 C1 19.7(3) 1_545 1_545 ?
N1 Cs1 C1 19.7(3) 2_655 2_655 ?
N1 Cs1 C1 19.7(3) 3 3 ?
N1 Cs1 C1 80.4(3) 3 1_545 ?
N1 Cs1 C1 80.5(3) 1_545 2_655 ?
N1 Cs1 C1 80.5(3) 2_655 3 ?
N1 Cs1 C1 96.5(3) 3 2_655 ?
N1 Cs1 C1 96.5(3) 1_545 3 ?
N1 Cs1 C1 96.5(3) 2_655 1_545 ?
N1 Cs1 N1 76.8(3) 2_655 1_545 ?
N1 Cs1 N1 76.8(3) 3 1_545 ?
N1 Cs1 N1 76.8(3) 3 2_655 ?
N1 Cs1 O1W 134.1(2) 3 10_545 ?
N1 Cs1 O1W 134.1(2) 1_545 10_545 ?
N1 Cs1 O1W 134.1(2) 2_655 10_545 ?
O1W Cs1 Se1 61.09(2) 10_545 9_545 ?
O1W Cs1 Se1 61.09(2) 10_545 8 ?
O1W Cs1 Se1 61.09(2) 10_545 7_655 ?
O1W Cs1 Se1 94.16(2) 10_545 . ?
O1W Cs1 Se1 94.16(2) 10_545 2_545 ?
N1 Cs2A C1 19.3(3) 2_665 2_665 ?
N1 Cs2A C1 81.1(6) . 2_665 ?
N1 Cs2A C1 151.1(9) 6 2_665 ?
N1 Cs2A N1 70.0(7) . 6 ?
N1 Cs2A N1 82.2(7) 2_665 . ?
N1 Cs2A N1 147.3(7) 2_665 6 ?
N1 Cs2A Cs2D 66.5(14) 2_665 2_665 ?
Cs2A Cs2A C1 101.7(14) 6 2_665 ?
Cs2A Cs2A N1 68.0(9) 6 6 ?
Cs2A Cs2A N1 71.7(9) 6 . ?
Cs2A Cs2A N1 119.9(16) 6 2_665 ?
Cs2A Cs2A Cs2C 6.3(8) 6 6 ?
Cs2A Cs2A Cs2D 117.0(13) 6 3_565 ?
Cs2A Cs2A Cs2D 150.1(15) 6 2_665 ?
Cs2A Cs2A O1W 136.6(12) 6 . ?
Cs2B Cs2A C1 98(2) . 2_665 ?
Cs2B Cs2A C1 100.8(10) 6 2_665 ?
Cs2B Cs2A N1 70.1(12) 6 6 ?
Cs2B Cs2A N1 74(2) . 6 ?
Cs2B Cs2A N1 74.3(12) 6 . ?
Cs2B Cs2A N1 76(2) . . ?
Cs2B Cs2A N1 117(2) . 2_665 ?
Cs2B Cs2A N1 119.3(12) 6 2_665 ?
Cs2B Cs2A Cs2A 3.0(9) 6 6 ?
Cs2B Cs2A Cs2A 7(2) . 6 ?
Cs2B Cs2A Cs2B 3.7(13) . 6 ?
Cs2B Cs2A Cs2C 9.3(6) 6 6 ?
Cs2B Cs2A Cs2C 12.9(16) . 6 ?
Cs2B Cs2A Cs2D 120.0(19) 6 3_565 ?
Cs2B Cs2A Cs2D 124(3) . 3_565 ?
Cs2B Cs2A Cs2D 153(2) 6 2_665 ?
Cs2B Cs2A Cs2D 156(3) . 2_665 ?
Cs2B Cs2A Cs2D 158(4) . . ?
Cs2B Cs2A O1W 138.7(15) 6 . ?
Cs2B Cs2A O1W 142(3) . . ?
Cs2C Cs2A C1 103.9(7) 6 2_665 ?
Cs2C Cs2A N1 63.3(11) 6 6 ?
Cs2C Cs2A N1 66.5(11) 6 . ?
Cs2C Cs2A N1 121.1(7) 6 2_665 ?
Cs2C Cs2A Cs2D 110.7(17) 6 3_565 ?
Cs2C Cs2A Cs2D 143.8(19) 6 2_665 ?
Cs2C Cs2A O1W 131.7(12) 6 . ?
Cs2D Cs2A C1 85.5(14) 2_665 2_665 ?
Cs2D Cs2A C1 93(2) . 2_665 ?
Cs2D Cs2A C1 106.3(12) 3_565 2_665 ?
Cs2D Cs2A N1 60.4(10) 3_565 6 ?
Cs2D Cs2A N1 58.9(12) 3_565 . ?
Cs2D Cs2A N1 74(2) . 2_665 ?
Cs2D Cs2A N1 81.0(12) 2_665 . ?
Cs2D Cs2A N1 87(2) . . ?
Cs2D Cs2A N1 87(2) . 6 ?
Cs2D Cs2A N1 90.8(12) 3_565 2_665 ?
Cs2D Cs2A N1 91.7(15) 2_665 6 ?
Cs2D Cs2A Cs2A 151(2) . 6 ?
Cs2D Cs2A Cs2B 154(3) . 6 ?
Cs2D Cs2A Cs2C 145(3) . 6 ?
Cs2D Cs2A Cs2D 8.7(13) . 2_665 ?
Cs2D Cs2A Cs2D 34(3) . 3_565 ?
Cs2D Cs2A Cs2D 34.4(19) 3_565 2_665 ?
Cs2D Cs2A O1W 24(2) . . ?
Cs2D Cs2A O1W 34.7(13) 3_565 . ?
O1W Cs2A C1 116.4(12) . 2_665 ?
O1W Cs2A N1 68.7(5) . 6 ?
O1W Cs2A N1 93.6(8) . . ?
O1W Cs2A N1 97.1(11) . 2_665 ?
O1W Cs2A Cs2D 31.9(13) . 2_665 ?
N1 Cs2B N1 72.8(5) . 6 ?
N1 Cs2B N1 77.8(5) . 2_665 ?
N1 Cs2B N1 134.7(3) 6 2_665 ?
N1 Cs2B Cs2D 57.7(8) 6 3_565 ?
N1 Cs2B Cs2D 55.8(11) . 3_565 ?
N1 Cs2B O1W 63.5(4) 6 . ?
N1 Cs2B O1W 80.4(6) 2_665 . ?
N1 Cs2B O1W 84.7(6) . . ?
Cs2A Cs2B N1 52(2) . 2_665 ?
Cs2A Cs2B N1 77.7(10) 6 6 ?
Cs2A Cs2B N1 82.1(10) 6 . ?
Cs2A Cs2B N1 91(2) . . ?
Cs2A Cs2B N1 94(2) . 6 ?
Cs2A Cs2B N1 131.4(10) 6 2_665 ?
Cs2A Cs2B Cs2A 170(3) . 6 ?
Cs2A Cs2B Cs2B 173(2) . 6 ?
Cs2A Cs2B Cs2C 8.6(14) 6 6 ?
Cs2A Cs2B Cs2C 15(3) . . ?
Cs2A Cs2B Cs2C 162(2) . 6 ?
Cs2A Cs2B Cs2D 12.3(12) 6 6 ?
Cs2A Cs2B Cs2D 15(2) . . ?
Cs2A Cs2B Cs2D 46(2) . 3_565 ?
Cs2A Cs2B Cs2D 124.4(14) 6 3_565 ?
Cs2A Cs2B Cs2D 155.6(18) 6 . ?
Cs2A Cs2B Cs2D 158(3) . 6 ?
Cs2A Cs2B O1W 31(2) . . ?
Cs2A Cs2B O1W 141.1(10) 6 . ?
Cs2B Cs2B N1 79.5(6) 6 6 ?
Cs2B Cs2B N1 85.1(6) 6 . ?
Cs2B Cs2B N1 131.6(10) 6 2_665 ?
Cs2B Cs2B Cs2A 3.1(10) 6 6 ?
Cs2B Cs2B Cs2C 11.6(8) 6 6 ?
Cs2B Cs2B Cs2C 157.8(17) 6 . ?
Cs2B Cs2B Cs2D 15.4(10) 6 6 ?
Cs2B Cs2B Cs2D 127.4(10) 6 3_565 ?
Cs2B Cs2B Cs2D 158.5(14) 6 . ?
Cs2B Cs2B O1W 142.9(7) 6 . ?
Cs2C Cs2B N1 60(2) . 2_665 ?
Cs2C Cs2B N1 71.3(10) 6 6 ?
Cs2C Cs2B N1 75.0(11) 6 . ?
Cs2C Cs2B N1 79.0(19) . . ?
Cs2C Cs2B N1 81(2) . 6 ?
Cs2C Cs2B N1 132.1(13) 6 2_665 ?
Cs2C Cs2B Cs2A 155.0(16) . 6 ?
Cs2C Cs2B Cs2C 147(2) . 6 ?
Cs2C Cs2B Cs2D 1(2) . . ?
Cs2C Cs2B Cs2D 3.8(12) 6 6 ?
Cs2C Cs2B Cs2D 30.6(19) . 3_565 ?
Cs2C Cs2B Cs2D 115.9(12) 6 3_565 ?
Cs2C Cs2B Cs2D 142.8(19) . 6 ?
Cs2C Cs2B Cs2D 147.2(16) 6 . ?
Cs2C Cs2B O1W 21(2) . . ?
Cs2C Cs2B O1W 134.1(10) 6 . ?
Cs2D Cs2B N1 59.7(13) . 2_665 ?
Cs2D Cs2B N1 77.3(8) 3_565 2_665 ?
Cs2D Cs2B N1 68.9(9) 6 6 ?
Cs2D Cs2B N1 71.6(10) 6 . ?
Cs2D Cs2B N1 79.7(12) . . ?
Cs2D Cs2B N1 81.5(14) . 6 ?
Cs2D Cs2B N1 131.6(9) 6 2_665 ?
Cs2D Cs2B Cs2D 31(2) . 3_565 ?
Cs2D Cs2B Cs2D 112.3(7) 6 3_565 ?
Cs2D Cs2B Cs2D 144(2) . 6 ?
Cs2D Cs2B O1W 29.0(11) 3_565 . ?
Cs2D Cs2B O1W 20.8(14) . . ?
Cs2D Cs2B O1W 131.2(9) 6 . ?
N1 Cs2C C1 18.4(3) 2_665 2_665 ?
N1 Cs2C C1 81.3(9) . 2_665 ?
N1 Cs2C C1 153.2(13) 6 2_665 ?
N1 Cs2C N1 73.4(8) . 6 ?
N1 Cs2C N1 84.1(10) 2_665 . ?
N1 Cs2C N1 155.6(10) 2_665 6 ?
Cs2A Cs2C C1 95.4(9) 6 2_665 ?
Cs2A Cs2C N1 68.9(11) 6 6 ?
Cs2A Cs2C N1 72.3(12) 6 . ?
Cs2A Cs2C N1 113.4(10) 6 2_665 ?
Cs2A Cs2C Cs2C 6.3(8) 6 6 ?
Cs2A Cs2C Cs2D 158.8(18) 6 2_665 ?
Cs2A Cs2C Cs2D 122.9(19) 6 3_565 ?
Cs2A Cs2C O1W 142.4(14) 6 . ?
Cs2B Cs2C C1 87(2) . 2_665 ?
Cs2B Cs2C C1 93.0(14) 6 2_665 ?
Cs2B Cs2C N1 72.8(12) 6 6 ?
Cs2B Cs2C N1 76.4(13) 6 . ?
Cs2B Cs2C N1 82(2) . 6 ?
Cs2B Cs2C N1 84(2) . . ?
Cs2B Cs2C N1 105(2) . 2_665 ?
Cs2B Cs2C N1 111.3(16) 6 2_665 ?
Cs2B Cs2C Cs2A 5.2(5) 6 6 ?
Cs2B Cs2C Cs2A 15.7(12) . 6 ?
Cs2B Cs2C Cs2B 10.6(10) . 6 ?
Cs2B Cs2C Cs2C 11.5(8) 6 6 ?
Cs2B Cs2C Cs2C 22.0(17) . 6 ?
Cs2B Cs2C Cs2D 128.0(19) 6 3_565 ?
Cs2B Cs2C Cs2D 138(3) . 3_565 ?
Cs2B Cs2C Cs2D 163.6(19) 6 2_665 ?
Cs2B Cs2C Cs2D 170(3) . 2_665 ?
Cs2B Cs2C Cs2D 179(4) . . ?
Cs2B Cs2C O1W 145.6(19) 6 . ?
Cs2B Cs2C O1W 152(3) . . ?
Cs2C Cs2C C1 98.0(17) 6 2_665 ?
Cs2C Cs2C N1 64.3(12) 6 6 ?
Cs2C Cs2C N1 67.2(12) 6 . ?
Cs2C Cs2C N1 116(2) 6 2_665 ?
Cs2C Cs2C Cs2D 152.6(16) 6 2_665 ?
Cs2C Cs2C O1W 138.1(17) 6 . ?
Cs2D Cs2C C1 87.8(17) 2_665 2_665 ?
Cs2D Cs2C C1 93(3) . 2_665 ?
Cs2D Cs2C C1 111.1(16) 3_565 2_665 ?
Cs2D Cs2C N1 63.6(14) 3_565 . ?
Cs2D Cs2C N1 65.2(12) 3_565 6 ?
Cs2D Cs2C N1 87.5(13) 2_665 . ?
Cs2D Cs2C N1 96.7(15) 3_565 2_665 ?
Cs2D Cs2C N1 69.6(17) 2_665 2_665 ?
Cs2D Cs2C N1 75(3) . 2_665 ?
Cs2D Cs2C N1 97(3) . . ?
Cs2D Cs2C N1 99(3) . 6 ?
Cs2D Cs2C N1 99.6(16) 2_665 6 ?
Cs2D Cs2C Cs2A 165(3) . 6 ?
Cs2D Cs2C Cs2B 171(3) . 6 ?
Cs2D Cs2C Cs2C 116.5(14) 3_565 6 ?
Cs2D Cs2C Cs2C 159(3) . 6 ?
Cs2D Cs2C Cs2D 10.7(18) . 2_665 ?
Cs2D Cs2C Cs2D 38(2) 3_565 2_665 ?
Cs2D Cs2C Cs2D 43(3) . 3_565 ?
Cs2D Cs2C O1W 28(3) . . ?
Cs2D Cs2C O1W 38.6(14) 3_565 . ?
O1W Cs2C C1 121.0(15) . 2_665 ?
O1W Cs2C N1 73.9(8) . 6 ?
O1W Cs2C N1 102.2(9) . . ?
O1W Cs2C N1 102.6(15) . 2_665 ?
O1W Cs2C Cs2D 35.0(14) . 2_665 ?
N1 Cs2D N1 75.8(12) 2_665 5_665 ?
Cs2A Cs2D N1 67.4(15) 2_665 2_665 ?
Cs2A Cs2D N1 67.6(17) 2_665 5_665 ?
Cs2A Cs2D N1 79(2) . 2_665 ?
Cs2A Cs2D N1 97(2) . 5_665 ?
Cs2A Cs2D Cs2A 146(3) . 2_665 ?
Cs2A Cs2D Cs2B 7.3(14) . . ?
Cs2A Cs2D Cs2B 13.4(17) . 6 ?
Cs2A Cs2D Cs2B 154(2) 2_665 6 ?
Cs2A Cs2D Cs2C 81(2) 2_665 3_565 ?
Cs2A Cs2D Cs2C 120(3) . 3_565 ?
Cs2A Cs2D Cs2C 146(3) . 2_665 ?
Cs2A Cs2D Cs2D 119(5) . 3_565 ?
Cs2A Cs2D Cs2D 165(2) . 2_665 ?
Cs2A Cs2D O1W 137(4) . . ?
Cs2B Cs2D N1 83.2(19) . 2_665 ?
Cs2B Cs2D N1 87.0(18) 6 2_665 ?
Cs2B Cs2D N1 104(2) . 5_665 ?
Cs2B Cs2D N1 109.9(19) 6 5_665 ?
Cs2B Cs2D Cs2A 150(2) . 2_665 ?
Cs2B Cs2D Cs2B 6.2(5) . 6 ?
Cs2B Cs2D Cs2C 107(2) 6 3_565 ?
Cs2B Cs2D Cs2C 113(2) . 3_565 ?
Cs2B Cs2D Cs2C 151(2) . 2_665 ?
Cs2C Cs2D N1 67.8(18) 2_665 5_665 ?
Cs2C Cs2D N1 67.9(16) 2_665 2_665 ?
Cs2C Cs2D N1 83(3) . 2_665 ?
Cs2C Cs2D N1 105(3) . 5_665 ?
Cs2C Cs2D N1 111.9(16) 3_565 2_665 ?
Cs2C Cs2D N1 143(3) 3_565 5_665 ?
Cs2C Cs2D Cs2A 0.6(16) 2_665 2_665 ?
Cs2C Cs2D Cs2A 8(2) . . ?
Cs2C Cs2D Cs2A 151(4) . 2_665 ?
Cs2C Cs2D Cs2B 0.6(18) . . ?
Cs2C Cs2D Cs2B 6(2) . 6 ?
Cs2C Cs2D Cs2B 155(2) 2_665 6 ?
Cs2C Cs2D Cs2C 81.1(19) 2_665 3_565 ?
Cs2C Cs2D Cs2C 112(3) . 3_565 ?
Cs2C Cs2D Cs2C 151(4) . 2_665 ?
Cs2C Cs2D Cs2D 112(6) . 3_565 ?
Cs2C Cs2D Cs2D 162(3) . 2_665 ?
Cs2C Cs2D O1W 133(5) . . ?
Cs2D Cs2D N1 88(3) 2_665 2_665 ?
Cs2D Cs2D N1 88(5) 2_665 5_665 ?
Cs2D Cs2D N1 118.7(17) 3_565 2_665 ?
Cs2D Cs2D N1 142(4) 3_565 5_665 ?
Cs2D Cs2D Cs2A 26(4) 2_665 2_665 ?
Cs2D Cs2D Cs2A 85(4) 3_565 2_665 ?
Cs2D Cs2D Cs2B 106(4) 3_565 6 ?
Cs2D Cs2D Cs2B 112(4) 3_565 . ?
Cs2D Cs2D Cs2B 160(3) 2_665 6 ?
Cs2D Cs2D Cs2B 162.9(19) 2_665 . ?
Cs2D Cs2D Cs2C 6.8(15) 3_565 3_565 ?
Cs2D Cs2D Cs2C 26(4) 2_665 2_665 ?
Cs2D Cs2D Cs2C 57(2) 2_665 3_565 ?
Cs2D Cs2D Cs2C 85(4) 3_565 2_665 ?
Cs2D Cs2D Cs2D 59.999(17) 3_565 2_665 ?
O1W Cs2D N1 89(2) . 5_665 ?
O1W Cs2D N1 143(4) . 2_665 ?
O1W Cs2D Cs2A 76(3) . 2_665 ?
O1W Cs2D Cs2B 130(3) . 6 ?
O1W Cs2D Cs2B 133(3) . . ?
O1W Cs2D Cs2C 62.6(19) . 3_565 ?
O1W Cs2D Cs2C 75(3) . 2_665 ?
O1W Cs2D Cs2D 57.7(16) . 2_665 ?
O1W Cs2D Cs2D 57.7(16) . 3_565 ?
Cs2A O1W Cs2A 88.6(13) 2_665 . ?
Cs2A O1W Cs2A 88.6(13) 3_565 . ?
Cs2A O1W Cs2A 88.6(13) 3_565 2_665 ?
Cs2A O1W Cs2B 7.1(7) . . ?
Cs2A O1W Cs2B 7.1(7) 2_665 2_665 ?
Cs2A O1W Cs2B 7.1(7) 3_565 3_565 ?
Cs2A O1W Cs2B 86.1(11) . 2_665 ?
Cs2A O1W Cs2B 86.1(11) 2_665 3_565 ?
Cs2A O1W Cs2B 86.1(11) 3_565 . ?
Cs2A O1W Cs2B 95.2(12) . 3_565 ?
Cs2A O1W Cs2B 95.2(12) 2_665 . ?
Cs2A O1W Cs2B 95.2(12) 3_565 2_665 ?
Cs2B O1W Cs2B 93.0(9) . 2_665 ?
Cs2B O1W Cs2B 93.0(9) . 3_565 ?
Cs2B O1W Cs2B 93.0(9) 3_565 2_665 ?
Cs2C O1W Cs2A 3.4(10) . . ?
Cs2C O1W Cs2A 3.4(10) 2_665 2_665 ?
Cs2C O1W Cs2A 3.4(10) 3_565 3_565 ?
Cs2C O1W Cs2A 85.2(14) . 3_565 ?
Cs2C O1W Cs2A 85.2(14) 2_665 . ?
Cs2C O1W Cs2A 85.2(14) 3_565 2_665 ?
Cs2C O1W Cs2A 88.1(15) . 2_665 ?
Cs2C O1W Cs2A 88.1(15) 2_665 3_565 ?
Cs2C O1W Cs2A 88.1(15) 3_565 . ?
Cs2C O1W Cs2B 7.2(9) . . ?
Cs2C O1W Cs2B 7.2(9) 2_665 2_665 ?
Cs2C O1W Cs2B 7.2(9) 3_565 3_565 ?
Cs2C O1W Cs2B 86.0(13) . 2_665 ?
Cs2C O1W Cs2B 86.0(13) 2_665 3_565 ?
Cs2C O1W Cs2B 86.0(13) 3_565 . ?
Cs2C O1W Cs2B 91.8(12) . 3_565 ?
Cs2C O1W Cs2B 91.8(12) 2_665 . ?
Cs2C O1W Cs2B 91.8(12) 3_565 2_665 ?
Cs2C O1W Cs2C 84.7(16) . 3_565 ?
Cs2C O1W Cs2C 84.7(16) 2_665 . ?
Cs2C O1W Cs2C 84.7(16) 2_665 3_565 ?
Cs2D O1W Cs2A 20(2) . . ?
Cs2D O1W Cs2A 20(2) 2_665 2_665 ?
Cs2D O1W Cs2A 20(2) 3_565 3_565 ?
Cs2D O1W Cs2A 70(3) . 2_665 ?
Cs2D O1W Cs2A 70(3) 2_665 3_565 ?
Cs2D O1W Cs2A 70(3) 3_565 . ?
Cs2D O1W Cs2A 84(2) . 3_565 ?
Cs2D O1W Cs2A 84(2) 2_665 . ?
Cs2D O1W Cs2A 84(2) 3_565 2_665 ?
Cs2D O1W Cs2B 26(2) . . ?
Cs2D O1W Cs2B 26(2) 2_665 2_665 ?
Cs2D O1W Cs2B 26(2) 3_565 3_565 ?
Cs2D O1W Cs2B 68(3) . 2_665 ?
Cs2D O1W Cs2B 68(3) 2_665 3_565 ?
Cs2D O1W Cs2B 68(3) 3_565 . ?
Cs2D O1W Cs2B 89(2) . 3_565 ?
Cs2D O1W Cs2B 89(2) 2_665 . ?
Cs2D O1W Cs2B 89(2) 3_565 2_665 ?
Cs2D O1W Cs2C 19(3) . . ?
Cs2D O1W Cs2C 19(3) 2_665 2_665 ?
Cs2D O1W Cs2C 19(3) 3_565 3_565 ?
Cs2D O1W Cs2C 66(3) . 2_665 ?
Cs2D O1W Cs2C 66(3) 2_665 3_565 ?
Cs2D O1W Cs2C 66(3) 3_565 . ?
Cs2D O1W Cs2C 82(2) . 3_565 ?
Cs2D O1W Cs2C 82(2) 2_665 . ?
Cs2D O1W Cs2C 82(2) 3_565 2_665 ?
Cs2D O1W Cs2D 65(3) 2_665 . ?
Cs2D O1W Cs2D 65(3) 2_665 3_565 ?
Cs2D O1W Cs2D 65(3) 3_565 . ?

_refine_diff_density_max         1.566
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.349

####################################################################### 
# 
# 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_mv246_k
_database_code_depnum_ccdc_archive 'CCDC 1558004'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_mv246_k             
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check
RESPONSE: Hydrogen atoms of the water molecules were not located.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 K5 Mo3 N6 O11 Re3 Se8'
_chemical_formula_weight         2005.72

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   15.7344(2)
_cell_length_b                   15.7344(2)
_cell_length_c                   15.7344(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3895.39(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1709
_cell_measurement_theta_min      4.27
_cell_measurement_theta_max      28.59

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.420
_exptl_crystal_F_000             3536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    18.275
_shelx_estimated_absorpt_T_min   0.158
_shelx_estimated_absorpt_T_max   0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            3008
_diffrn_reflns_av_unetI/netI     0.0068
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.663
_diffrn_reflns_theta_max         28.973
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             287
_reflns_number_gt                274
_reflns_threshold_expression     >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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.0329P)²+101.8350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         287
_refine_ls_number_parameters     28
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_restrained_S_all      1.374
_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 0.0000 0.5000 0.11907(4) 0.0135(3) Uani 0.5 8 d S T P . .
Mo1 Mo 0.0000 0.5000 0.11907(4) 0.0135(3) Uani 0.5 8 d S T P . .
Se2 Se -0.11439(4) 0.61439(4) 0.11439(4) 0.0206(3) Uani 1 6 d S T P . .
C1 C 0.0000 0.5000 0.2549(10) 0.034(3) Uani 1 8 d S T P . .
N1 N 0.0000 0.5000 0.3297(11) 0.068(6) Uani 1 8 d S T P . .
K1 K 0.0000 0.5000 0.5000 0.0264(16) Uani 1 48 d S T P . .
K2 K -0.1534(4) 0.6534(4) 0.3705(6) 0.024(4) Uani 0.1667 2 d S T P . .
O1W O -0.2500 0.7500 0.2500 0.039(5) Uani 1 24 d S T P . .
O2W O -0.2500 0.5000 0.2500 0.067(7) Uani 0.5 8 d S TU P . .
O3W O -0.1939(13) 0.5000 0.3061(13) 0.076(7) Uani 0.5 4 d S TU P . .


_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 Re1 2.6494(9) 29_554 ?
Re1 Re1 2.6494(9) 104_565 ?
Re1 Re1 2.6494(9) 8 ?
Re1 Mo1 2.6494(9) 29_554 ?
Re1 Mo1 2.6494(9) 104_565 ?
Re1 Mo1 2.6494(9) 8 ?
Re1 Mo1 2.6494(9) 125 ?
Re1 Se2 2.5464(9) . ?
Re1 Se2 2.5464(9) 3_565 ?
Re1 Se2 2.5464(9) 76_455 ?
Re1 Se2 2.5464(9) 74 ?
Re1 C1 2.138(16) . ?
Se2 Re1 2.5464(9) 104_565 ?
Se2 Re1 2.5464(9) 125 ?
Se2 Mo1 2.5464(9) 104_565 ?
Se2 Mo1 2.5464(9) 125 ?
Se2 K2 3.712(6) 61_565 ?
Se2 K2 3.712(6) 86_456 ?
Se2 K2 3.712(6) 122_455 ?
Se2 K2 3.712(6) 148_565 ?
Se2 K2 3.712(6) 151_464 ?
Se2 K2 3.712(6) 178_465 ?
C1 N1 1.18(2) . ?
C1 K2 3.473(9) 58 ?
C1 K2 3.473(9) 7_556 ?
C1 K2 3.473(9) 61_565 ?
C1 K2 3.473(9) 86_456 ?
C1 K2 3.473(9) 101_556 ?
C1 K2 3.473(9) 152_565 ?
C1 K2 3.473(9) 159_465 ?
C1 K2 3.473(9) 184_456 ?
N1 K1 2.679(17) . ?
N1 K2 3.170(7) 58 ?
N1 K2 3.170(7) 7_556 ?
N1 K2 3.170(7) 61_565 ?
N1 K2 3.170(7) 86_456 ?
N1 K2 3.170(7) 101_556 ?
N1 K2 3.170(7) 152_565 ?
N1 K2 3.170(7) 159_465 ?
N1 K2 3.170(7) 184_456 ?
K1 N1 2.680(17) 5_565 ?
K1 N1 2.680(17) 56_455 ?
K1 N1 2.680(17) 97_566 ?
K1 N1 2.680(17) 101_556 ?
K1 N1 2.680(17) 152_565 ?
K1 K2 3.976(9) 7_556 ?
K1 K2 3.976(9) 74 ?
K1 K2 3.976(9) 103_565 ?
K1 K2 3.976(9) 88 ?
K1 K2 3.976(9) 170_456 ?
K1 K2 3.976(9) 184_456 ?
K2 C1 3.473(9) 5_565 ?
K2 N1 3.170(7) 5_565 ?
K2 N1 3.170(7) 56_455 ?
K2 K2 0.532(17) 61_565 ?
K2 K2 0.532(17) 86_456 ?
K2 O1W 2.866(9) . ?
K2 O2W 2.962(10) 5_565 ?
K2 O2W 3.425(6) . ?
K2 O2W 3.425(6) 76_455 ?
K2 O3W 2.228(15) 5_565 ?
K2 O3W 2.694(13) . ?
K2 O3W 2.694(13) 76_455 ?
O1W K2 2.866(9) 40_554 ?
O1W K2 2.866(9) 61_565 ?
O1W K2 2.866(9) 75_465 ?
O1W K2 2.866(9) 86_456 ?
O1W K2 2.866(9) 122_455 ?
O1W K2 2.866(9) 87 ?
O1W K2 2.866(9) 128_565 ?
O1W K2 2.866(9) 148_565 ?
O1W K2 2.866(9) 151_464 ?
O1W K2 2.866(9) 173_456 ?
O1W K2 2.866(9) 178_465 ?
O2W K2 3.425(6) 40_554 ?
O2W K2 3.425(6) 86_456 ?
O2W K2 3.425(6) 134_554 ?
O2W K2 3.425(6) 145_465 ?
O2W K2 3.425(6) 184_456 ?
O2W K2 2.962(10) 7_556 ?
O2W K2 2.962(10) 61_565 ?
O2W K2 2.962(10) 109_455 ?
O2W K2 2.962(10) 151_464 ?
O2W O3W 1.25(3) . ?
O2W O3W 1.25(3) 145_465 ?
O3W K2 2.228(15) 7_556 ?
O3W K2 2.228(15) 61_565 ?
O3W K2 2.694(13) 86_456 ?
O3W K2 2.694(13) 184_456 ?
O3W K2 2.694(13) 74 ?

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
Re1 Re1 Re1 60.0 29_554 8 ?
Re1 Re1 Re1 60.0 29_554 104_565 ?
Re1 Re1 Re1 90.0 104_565 8 ?
Re1 Re1 Mo1 0.000(19) 29_554 29_554 ?
Re1 Re1 Mo1 0.000(19) 104_565 104_565 ?
Re1 Re1 Mo1 60.0 29_554 104_565 ?
Re1 Re1 Mo1 60.0 29_554 8 ?
Re1 Re1 Mo1 60.0 104_565 125 ?
Re1 Re1 Mo1 60.0 104_565 29_554 ?
Re1 Re1 Mo1 90.0 29_554 125 ?
Re1 Re1 Mo1 90.0 104_565 8 ?
Mo1 Re1 Re1 0.0 8 8 ?
Mo1 Re1 Re1 60.0 29_554 8 ?
Mo1 Re1 Re1 60.0 125 8 ?
Mo1 Re1 Re1 90.0 104_565 8 ?
Mo1 Re1 Mo1 60.0 29_554 8 ?
Mo1 Re1 Mo1 60.0 125 8 ?
Mo1 Re1 Mo1 60.0 29_554 104_565 ?
Mo1 Re1 Mo1 60.0 104_565 125 ?
Mo1 Re1 Mo1 90.0 29_554 125 ?
Mo1 Re1 Mo1 90.0 104_565 8 ?
Se2 Re1 Re1 58.652(16) . 104_565 ?
Se2 Re1 Re1 58.652(16) 3_565 29_554 ?
Se2 Re1 Re1 58.652(16) 3_565 8 ?
Se2 Re1 Re1 58.652(16) 74 29_554 ?
Se2 Re1 Re1 58.652(16) 76_455 8 ?
Se2 Re1 Re1 58.652(16) 74 104_565 ?
Se2 Re1 Re1 118.642(16) . 8 ?
Se2 Re1 Re1 118.642(16) . 29_554 ?
Se2 Re1 Re1 118.642(16) 74 8 ?
Se2 Re1 Re1 118.642(16) 3_565 104_565 ?
Se2 Re1 Re1 118.642(16) 76_455 29_554 ?
Se2 Re1 Re1 118.642(16) 76_455 104_565 ?
Se2 Re1 Mo1 58.652(16) . 125 ?
Se2 Re1 Mo1 58.652(16) . 104_565 ?
Se2 Re1 Mo1 58.652(16) 3_565 29_554 ?
Se2 Re1 Mo1 58.652(16) 74 104_565 ?
Se2 Re1 Mo1 58.652(16) 3_565 8 ?
Se2 Re1 Mo1 58.652(16) 76_455 8 ?
Se2 Re1 Mo1 58.652(16) 76_455 125 ?
Se2 Re1 Mo1 58.652(16) 74 29_554 ?
Se2 Re1 Mo1 118.642(16) . 29_554 ?
Se2 Re1 Mo1 118.642(16) . 8 ?
Se2 Re1 Mo1 118.642(16) 74 125 ?
Se2 Re1 Mo1 118.642(16) 3_565 125 ?
Se2 Re1 Mo1 118.642(16) 3_565 104_565 ?
Se2 Re1 Mo1 118.642(16) 76_455 29_554 ?
Se2 Re1 Mo1 118.642(16) 76_455 104_565 ?
Se2 Re1 Mo1 118.642(16) 74 8 ?
Se2 Re1 Se2 89.952(1) 74 . ?
Se2 Re1 Se2 89.952(1) 74 3_565 ?
Se2 Re1 Se2 89.952(1) 76_455 . ?
Se2 Re1 Se2 89.952(2) 76_455 3_565 ?
Se2 Re1 Se2 176.69(4) 3_565 . ?
Se2 Re1 Se2 176.69(4) 74 76_455 ?
C1 Re1 Re1 135.001(1) . 8 ?
C1 Re1 Re1 135.001(1) . 104_565 ?
C1 Re1 Re1 135.0 . 29_554 ?
C1 Re1 Mo1 135.001(1) . 104_565 ?
C1 Re1 Mo1 135.001(1) . 8 ?
C1 Re1 Mo1 135.0 . 29_554 ?
C1 Re1 Mo1 135.0 . 125 ?
C1 Re1 Se2 91.66(2) . . ?
C1 Re1 Se2 91.66(2) . 3_565 ?
C1 Re1 Se2 91.66(2) . 76_455 ?
C1 Re1 Se2 91.66(2) . 74 ?
Re1 Se2 Re1 62.69(3) 104_565 125 ?
Re1 Se2 Re1 62.70(3) 125 . ?
Re1 Se2 Re1 62.70(3) 104_565 . ?
Re1 Se2 Mo1 62.69(3) 104_565 125 ?
Re1 Se2 K2 97.69(13) . 61_565 ?
Re1 Se2 K2 97.69(13) . 86_456 ?
Re1 Se2 K2 97.69(13) 125 148_565 ?
Re1 Se2 K2 97.69(13) 125 178_465 ?
Re1 Se2 K2 97.69(13) 104_565 122_455 ?
Re1 Se2 K2 97.69(13) 104_565 151_464 ?
Re1 Se2 K2 144.16(12) . 122_455 ?
Re1 Se2 K2 137.40(14) . 151_464 ?
Re1 Se2 K2 137.40(14) . 178_465 ?
Re1 Se2 K2 137.40(14) 125 122_455 ?
Re1 Se2 K2 137.40(14) 104_565 61_565 ?
Re1 Se2 K2 137.40(14) 125 86_456 ?
Re1 Se2 K2 137.40(14) 104_565 148_565 ?
Re1 Se2 K2 144.16(12) . 148_565 ?
Re1 Se2 K2 144.16(12) 125 151_464 ?
Re1 Se2 K2 144.16(12) 104_565 86_456 ?
Re1 Se2 K2 144.16(12) 104_565 178_465 ?
Re1 Se2 K2 144.16(12) 125 61_565 ?
Mo1 Se2 Re1 0.0 104_565 104_565 ?
Mo1 Se2 Re1 0.0 125 125 ?
Mo1 Se2 Re1 62.7 104_565 . ?
Mo1 Se2 Re1 62.7 104_565 125 ?
Mo1 Se2 Re1 62.7 125 . ?
Mo1 Se2 Mo1 62.69(3) 104_565 125 ?
Mo1 Se2 K2 97.69(13) 125 148_565 ?
Mo1 Se2 K2 97.69(13) 125 178_465 ?
Mo1 Se2 K2 97.69(13) 104_565 122_455 ?
Mo1 Se2 K2 97.69(13) 104_565 151_464 ?
Mo1 Se2 K2 144.16(12) 104_565 86_456 ?
Mo1 Se2 K2 144.16(12) 104_565 178_465 ?
Mo1 Se2 K2 144.16(12) 125 61_565 ?
Mo1 Se2 K2 144.16(12) 125 151_464 ?
Mo1 Se2 K2 137.40(14) 125 86_456 ?
Mo1 Se2 K2 137.40(14) 125 122_455 ?
Mo1 Se2 K2 137.40(14) 104_565 61_565 ?
Mo1 Se2 K2 137.40(14) 104_565 148_565 ?
K2 Se2 K2 8.2(3) 86_456 61_565 ?
K2 Se2 K2 8.2(3) 122_455 151_464 ?
K2 Se2 K2 8.2(3) 178_465 148_565 ?
K2 Se2 K2 70.8(2) 61_565 151_464 ?
K2 Se2 K2 70.8(2) 86_456 178_465 ?
K2 Se2 K2 70.8(2) 148_565 122_455 ?
K2 Se2 K2 76.32(19) 61_565 122_455 ?
K2 Se2 K2 76.32(19) 86_456 148_565 ?
K2 Se2 K2 76.32(19) 86_456 151_464 ?
K2 Se2 K2 76.32(19) 148_565 151_464 ?
K2 Se2 K2 76.32(19) 178_465 61_565 ?
K2 Se2 K2 76.32(19) 178_465 122_455 ?
K2 Se2 K2 81.2(3) 61_565 148_565 ?
K2 Se2 K2 81.2(3) 86_456 122_455 ?
K2 Se2 K2 81.2(3) 178_465 151_464 ?
Re1 C1 K2 114.5(3) . 58 ?
Re1 C1 K2 114.5(3) . 7_556 ?
Re1 C1 K2 114.5(3) . 61_565 ?
Re1 C1 K2 114.5(3) . 86_456 ?
Re1 C1 K2 114.5(3) . 101_556 ?
Re1 C1 K2 114.5(3) . 152_565 ?
Re1 C1 K2 114.5(3) . 159_465 ?
Re1 C1 K2 114.5(3) . 184_456 ?
N1 C1 Re1 180.0 . . ?
N1 C1 K2 65.5(3) . 159_465 ?
N1 C1 K2 65.5(3) . 58 ?
N1 C1 K2 65.5(3) . 7_556 ?
N1 C1 K2 65.5(3) . 61_565 ?
N1 C1 K2 65.5(3) . 86_456 ?
N1 C1 K2 65.5(3) . 101_556 ?
N1 C1 K2 65.5(3) . 152_565 ?
N1 C1 K2 65.5(3) . 184_456 ?
K2 C1 K2 8.8(3) 86_456 61_565 ?
K2 C1 K2 8.8(3) 101_556 152_565 ?
K2 C1 K2 8.8(3) 58 159_465 ?
K2 C1 K2 8.8(3) 184_456 7_556 ?
K2 C1 K2 80.1(2) 7_556 86_456 ?
K2 C1 K2 80.1(2) 184_456 101_556 ?
K2 C1 K2 80.1(2) 58 101_556 ?
K2 C1 K2 80.1(2) 7_556 152_565 ?
K2 C1 K2 80.1(2) 159_465 86_456 ?
K2 C1 K2 80.1(2) 159_465 152_565 ?
K2 C1 K2 80.1(2) 184_456 61_565 ?
K2 C1 K2 80.1(2) 58 61_565 ?
K2 C1 K2 71.9(3) 7_556 61_565 ?
K2 C1 K2 71.9(3) 159_465 101_556 ?
K2 C1 K2 71.9(3) 184_456 152_565 ?
K2 C1 K2 71.9(3) 58 86_456 ?
K2 C1 K2 88.1(4) 58 152_565 ?
K2 C1 K2 88.1(4) 7_556 101_556 ?
K2 C1 K2 88.1(4) 159_465 61_565 ?
K2 C1 K2 88.1(4) 184_456 86_456 ?
K2 C1 K2 130.0(5) 101_556 86_456 ?
K2 C1 K2 130.0(5) 152_565 61_565 ?
K2 C1 K2 130.0(5) 58 7_556 ?
K2 C1 K2 130.0(5) 159_465 184_456 ?
K2 C1 K2 130.9(6) 58 184_456 ?
K2 C1 K2 130.9(6) 86_456 152_565 ?
K2 C1 K2 130.9(6) 101_556 61_565 ?
K2 C1 K2 130.9(6) 159_465 7_556 ?
C1 N1 K1 180.0 . . ?
C1 N1 K2 94.8(3) . 58 ?
C1 N1 K2 94.8(3) . 7_556 ?
C1 N1 K2 94.8(3) . 61_565 ?
C1 N1 K2 94.8(3) . 86_456 ?
C1 N1 K2 94.8(3) . 101_556 ?
C1 N1 K2 94.8(3) . 152_565 ?
C1 N1 K2 94.8(3) . 159_465 ?
C1 N1 K2 94.8(3) . 184_456 ?
K1 N1 K2 85.2(3) . 58 ?
K1 N1 K2 85.2(3) . 7_556 ?
K1 N1 K2 85.2(3) . 61_565 ?
K1 N1 K2 85.2(3) . 86_456 ?
K1 N1 K2 85.2(3) . 101_556 ?
K1 N1 K2 85.2(3) . 152_565 ?
K1 N1 K2 85.2(3) . 159_465 ?
K1 N1 K2 85.2(3) . 184_456 ?
K2 N1 K2 9.6(3) 86_456 61_565 ?
K2 N1 K2 9.6(3) 101_556 152_565 ?
K2 N1 K2 9.6(3) 58 159_465 ?
K2 N1 K2 9.6(3) 184_456 7_556 ?
K2 N1 K2 80.0(3) 7_556 61_565 ?
K2 N1 K2 80.0(3) 159_465 101_556 ?
K2 N1 K2 80.0(3) 184_456 152_565 ?
K2 N1 K2 80.0(3) 58 86_456 ?
K2 N1 K2 89.60(6) 7_556 86_456 ?
K2 N1 K2 89.60(6) 7_556 152_565 ?
K2 N1 K2 89.60(6) 159_465 86_456 ?
K2 N1 K2 89.60(6) 159_465 152_565 ?
K2 N1 K2 89.60(6) 184_456 61_565 ?
K2 N1 K2 89.60(6) 184_456 101_556 ?
K2 N1 K2 89.60(6) 58 61_565 ?
K2 N1 K2 89.60(6) 58 101_556 ?
K2 N1 K2 99.2(3) 58 152_565 ?
K2 N1 K2 99.2(3) 7_556 101_556 ?
K2 N1 K2 99.2(3) 159_465 61_565 ?
K2 N1 K2 99.2(3) 184_456 86_456 ?
K2 N1 K2 166.4(5) 101_556 86_456 ?
K2 N1 K2 166.4(5) 152_565 61_565 ?
K2 N1 K2 166.4(5) 159_465 184_456 ?
K2 N1 K2 166.4(5) 58 7_556 ?
K2 N1 K2 170.4(7) 58 184_456 ?
K2 N1 K2 170.4(7) 86_456 152_565 ?
K2 N1 K2 170.4(7) 101_556 61_565 ?
K2 N1 K2 170.4(7) 159_465 7_556 ?
N1 K1 N1 90.0 . 152_565 ?
N1 K1 N1 90.000(1) . 101_556 ?
N1 K1 N1 90.000(1) 56_455 5_565 ?
N1 K1 N1 90.000(1) 97_566 5_565 ?
N1 K1 N1 90.000(1) 152_565 97_566 ?
N1 K1 N1 90.000(2) 152_565 5_565 ?
N1 K1 N1 90.0 . 5_565 ?
N1 K1 N1 90.000(1) 152_565 101_556 ?
N1 K1 N1 90.0 97_566 101_556 ?
N1 K1 N1 90.000(2) . 56_455 ?
N1 K1 N1 90.000(2) 56_455 97_566 ?
N1 K1 N1 90.000(3) 56_455 101_556 ?
N1 K1 N1 180.0 . 97_566 ?
N1 K1 N1 180.0 5_565 101_556 ?
N1 K1 N1 180.0 152_565 56_455 ?
N1 K1 K2 52.62(6) . 7_556 ?
N1 K1 K2 52.62(6) . 184_456 ?
N1 K1 K2 52.62(6) 5_565 170_456 ?
N1 K1 K2 52.62(6) 5_565 88 ?
N1 K1 K2 52.62(6) 56_455 74 ?
N1 K1 K2 52.62(6) 56_455 7_556 ?
N1 K1 K2 52.62(6) 97_566 88 ?
N1 K1 K2 52.62(6) 97_566 103_565 ?
N1 K1 K2 52.62(6) 101_556 184_456 ?
N1 K1 K2 52.62(6) 101_556 74 ?
N1 K1 K2 52.62(6) 152_565 103_565 ?
N1 K1 K2 52.62(6) 152_565 170_456 ?
N1 K1 K2 59.16(14) . 74 ?
N1 K1 K2 59.16(14) 5_565 103_565 ?
N1 K1 K2 59.16(14) 56_455 184_456 ?
N1 K1 K2 59.16(14) 97_566 170_456 ?
N1 K1 K2 59.16(14) 101_556 7_556 ?
N1 K1 K2 59.16(14) 152_565 88 ?
N1 K1 K2 127.38(6) . 88 ?
N1 K1 K2 127.38(6) . 103_565 ?
N1 K1 K2 127.38(6) 5_565 184_456 ?
N1 K1 K2 127.38(6) 5_565 74 ?
N1 K1 K2 127.38(6) 56_455 103_565 ?
N1 K1 K2 127.38(6) 56_455 170_456 ?
N1 K1 K2 127.38(6) 97_566 7_556 ?
N1 K1 K2 127.38(6) 97_566 184_456 ?
N1 K1 K2 127.38(6) 101_556 170_456 ?
N1 K1 K2 127.38(6) 101_556 88 ?
N1 K1 K2 127.38(6) 152_565 74 ?
N1 K1 K2 127.38(6) 152_565 7_556 ?
N1 K1 K2 120.84(14) . 170_456 ?
N1 K1 K2 120.84(14) 5_565 7_556 ?
N1 K1 K2 120.84(14) 56_455 88 ?
N1 K1 K2 120.84(14) 97_566 74 ?
N1 K1 K2 120.84(14) 101_556 103_565 ?
N1 K1 K2 120.84(14) 152_565 184_456 ?
K2 K1 K2 7.7(2) 170_456 103_565 ?
K2 K1 K2 7.7(2) 74 7_556 ?
K2 K1 K2 7.7(2) 184_456 74 ?
K2 K1 K2 7.7(2) 88 103_565 ?
K2 K1 K2 7.7(2) 88 170_456 ?
K2 K1 K2 7.7(2) 184_456 7_556 ?
K2 K1 K2 172.3(2) 170_456 7_556 ?
K2 K1 K2 172.3(2) 184_456 170_456 ?
K2 K1 K2 172.3(2) 74 103_565 ?
K2 K1 K2 172.3(2) 88 74 ?
K2 K1 K2 172.3(2) 184_456 103_565 ?
K2 K1 K2 172.3(2) 88 7_556 ?
K2 K1 K2 180.00(15) 170_456 74 ?
K2 K1 K2 180.00(15) 184_456 88 ?
K2 K1 K2 180.0 103_565 7_556 ?
N1 K2 C1 19.7(4) 5_565 5_565 ?
N1 K2 C1 89.8(4) 56_455 5_565 ?
N1 K2 N1 73.4(5) 5_565 56_455 ?
N1 K2 O2W 138.8(4) 5_565 . ?
N1 K2 O2W 77.41(16) 5_565 76_455 ?
N1 K2 O2W 77.41(16) 56_455 . ?
N1 K2 O2W 138.8(4) 56_455 76_455 ?
K2 K2 C1 135.1(2) 61_565 5_565 ?
K2 K2 C1 85.61(14) 86_456 5_565 ?
K2 K2 N1 120.9(3) 61_565 5_565 ?
K2 K2 N1 120.9(3) 86_456 56_455 ?
K2 K2 N1 85.19(15) 86_456 5_565 ?
K2 K2 N1 85.19(16) 61_565 56_455 ?
K2 K2 K2 59.999(6) 61_565 86_456 ?
K2 K2 O1W 84.68(17) 61_565 . ?
K2 K2 O1W 84.68(17) 86_456 . ?
K2 K2 O2W 85.55(13) 61_565 76_455 ?
K2 K2 O2W 27.16(14) 86_456 76_455 ?
K2 K2 O2W 27.16(15) 61_565 . ?
K2 K2 O2W 85.55(14) 86_456 . ?
K2 K2 O2W 148.14(5) 61_565 5_565 ?
K2 K2 O2W 148.14(5) 86_456 5_565 ?
K2 K2 O3W 25.9(2) 61_565 . ?
K2 K2 O3W 25.9(2) 86_456 76_455 ?
K2 K2 O3W 148.1(2) 61_565 5_565 ?
K2 K2 O3W 148.1(2) 86_456 5_565 ?
K2 K2 O3W 84.34(17) 61_565 76_455 ?
K2 K2 O3W 84.34(17) 86_456 . ?
O1W K2 C1 122.4(3) . 5_565 ?
O1W K2 N1 141.7(3) . 5_565 ?
O1W K2 N1 141.7(3) . 56_455 ?
O1W K2 O2W 76.84(16) . . ?
O1W K2 O2W 76.84(16) . 76_455 ?
O1W K2 O2W 84.9(2) . 5_565 ?
O2W K2 C1 157.8(4) . 5_565 ?
O2W K2 C1 69.55(10) 76_455 5_565 ?
O2W K2 C1 74.9(2) 5_565 5_565 ?
O2W K2 N1 84.6(3) 5_565 5_565 ?
O2W K2 N1 84.6(3) 5_565 56_455 ?
O2W K2 O2W 108.6(3) . 76_455 ?
O2W K2 O2W 120.98(16) 5_565 . ?
O2W K2 O2W 120.98(16) 5_565 76_455 ?
O3W K2 C1 60.0(2) 76_455 5_565 ?
O3W K2 C1 62.8(3) 5_565 5_565 ?
O3W K2 C1 139.2(7) . 5_565 ?
O3W K2 N1 62.6(4) . 56_455 ?
O3W K2 N1 62.6(4) 76_455 5_565 ?
O3W K2 N1 66.8(5) 5_565 5_565 ?
O3W K2 N1 66.8(5) 5_565 56_455 ?
O3W K2 N1 119.8(7) . 5_565 ?
O3W K2 N1 119.8(7) 76_455 56_455 ?
O3W K2 O1W 95.8(6) . . ?
O3W K2 O1W 95.8(6) 76_455 . ?
O3W K2 O1W 107.6(8) 5_565 . ?
O3W K2 O2W 19.2(5) . . ?
O3W K2 O2W 19.2(5) 76_455 76_455 ?
O3W K2 O2W 22.7(7) 5_565 5_565 ?
O3W K2 O2W 126.7(2) . 5_565 ?
O3W K2 O2W 110.9(3) . 76_455 ?
O3W K2 O2W 110.9(3) 76_455 . ?
O3W K2 O2W 125.51(14) 5_565 . ?
O3W K2 O2W 125.51(14) 5_565 76_455 ?
O3W K2 O2W 126.7(2) 76_455 5_565 ?
O3W K2 O3W 106.4(5) 76_455 . ?
O3W K2 O3W 122.2(4) 5_565 . ?
O3W K2 O3W 122.2(4) 5_565 76_455 ?
K2 O1W K2 10.6(3) . 61_565 ?
K2 O1W K2 10.6(3) . 86_456 ?
K2 O1W K2 10.6(3) 87 148_565 ?
K2 O1W K2 10.6(3) 40_554 122_455 ?
K2 O1W K2 10.6(3) 40_554 151_464 ?
K2 O1W K2 10.6(3) 75_465 173_456 ?
K2 O1W K2 10.6(3) 87 178_465 ?
K2 O1W K2 10.6(3) 75_465 128_565 ?
K2 O1W K2 10.6(3) 86_456 61_565 ?
K2 O1W K2 10.6(3) 122_455 151_464 ?
K2 O1W K2 10.6(3) 173_456 128_565 ?
K2 O1W K2 10.6(3) 178_465 148_565 ?
K2 O1W K2 97.2(4) . 75_465 ?
K2 O1W K2 97.2(4) 40_554 128_565 ?
K2 O1W K2 97.2(4) 86_456 178_465 ?
K2 O1W K2 97.2(4) 122_455 148_565 ?
K2 O1W K2 97.2(4) 151_464 61_565 ?
K2 O1W K2 97.2(4) 173_456 87 ?
K2 O1W K2 106.33(10) . 128_565 ?
K2 O1W K2 106.33(10) . 151_464 ?
K2 O1W K2 106.33(10) . 173_456 ?
K2 O1W K2 106.33(10) . 178_465 ?
K2 O1W K2 106.33(10) 40_554 61_565 ?
K2 O1W K2 106.33(10) 40_554 75_465 ?
K2 O1W K2 106.33(10) 87 86_456 ?
K2 O1W K2 106.33(10) 40_554 148_565 ?
K2 O1W K2 106.33(10) 40_554 173_456 ?
K2 O1W K2 106.33(10) 75_465 87 ?
K2 O1W K2 106.33(10) 75_465 61_565 ?
K2 O1W K2 106.33(10) 75_465 86_456 ?
K2 O1W K2 106.33(10) 86_456 148_565 ?
K2 O1W K2 106.33(10) 122_455 87 ?
K2 O1W K2 106.33(10) 122_455 61_565 ?
K2 O1W K2 106.33(10) 122_455 128_565 ?
K2 O1W K2 106.33(10) 122_455 178_465 ?
K2 O1W K2 106.33(10) 151_464 86_456 ?
K2 O1W K2 106.33(10) 87 128_565 ?
K2 O1W K2 106.33(10) 151_464 128_565 ?
K2 O1W K2 106.33(10) 151_464 148_565 ?
K2 O1W K2 106.33(10) 173_456 148_565 ?
K2 O1W K2 106.33(10) 173_456 178_465 ?
K2 O1W K2 106.33(10) 178_465 61_565 ?
K2 O1W K2 114.86(14) 40_554 87 ?
K2 O1W K2 114.86(14) 61_565 128_565 ?
K2 O1W K2 114.86(14) 122_455 86_456 ?
K2 O1W K2 114.86(14) 148_565 128_565 ?
K2 O1W K2 114.86(14) 151_464 178_465 ?
K2 O1W K2 114.86(14) 173_456 86_456 ?
K2 O1W K2 114.86(15) . 40_554 ?
K2 O1W K2 114.86(15) . 87 ?
K2 O1W K2 114.86(15) 75_465 178_465 ?
K2 O1W K2 114.86(15) 122_455 173_456 ?
K2 O1W K2 114.86(15) 148_565 61_565 ?
K2 O1W K2 114.86(15) 151_464 75_465 ?
K2 O1W K2 115.9(2) . 122_455 ?
K2 O1W K2 115.9(2) . 148_565 ?
K2 O1W K2 115.9(2) 40_554 86_456 ?
K2 O1W K2 115.9(2) 40_554 178_465 ?
K2 O1W K2 115.9(2) 75_465 148_565 ?
K2 O1W K2 115.9(2) 86_456 128_565 ?
K2 O1W K2 115.9(2) 122_455 75_465 ?
K2 O1W K2 115.9(2) 151_464 87 ?
K2 O1W K2 115.9(2) 151_464 173_456 ?
K2 O1W K2 115.9(2) 173_456 61_565 ?
K2 O1W K2 115.9(2) 178_465 128_565 ?
K2 O1W K2 115.9(2) 87 61_565 ?
K2 O2W K2 86.9(3) 61_565 7_556 ?
K2 O2W K2 86.9(3) 109_455 151_464 ?
K2 O2W K2 4.70(14) 7_556 184_456 ?
K2 O2W K2 4.70(14) 61_565 86_456 ?
K2 O2W K2 4.70(14) 109_455 145_465 ?
K2 O2W K2 4.70(15) 61_565 . ?
K2 O2W K2 4.70(15) 109_455 134_554 ?
K2 O2W K2 4.70(15) 151_464 40_554 ?
K2 O2W K2 8.9(3) . 86_456 ?
K2 O2W K2 8.9(3) 134_554 145_465 ?
K2 O2W K2 88.5(3) 7_556 . ?
K2 O2W K2 88.5(3) 7_556 86_456 ?
K2 O2W K2 88.5(3) 61_565 184_456 ?
K2 O2W K2 88.5(3) 109_455 40_554 ?
K2 O2W K2 88.5(3) 151_464 134_554 ?
K2 O2W K2 88.5(3) 151_464 145_465 ?
K2 O2W K2 89.6(3) 86_456 184_456 ?
K2 O2W K2 89.6(3) 134_554 40_554 ?
K2 O2W K2 89.7(3) . 40_554 ?
K2 O2W K2 89.7(3) 145_465 184_456 ?
K2 O2W K2 90.3(3) . 184_456 ?
K2 O2W K2 90.3(3) 145_465 40_554 ?
K2 O2W K2 90.4(3) 86_456 40_554 ?
K2 O2W K2 90.4(3) 134_554 184_456 ?
K2 O2W K2 91.5(3) 7_556 134_554 ?
K2 O2W K2 91.5(3) 7_556 145_465 ?
K2 O2W K2 91.5(3) 61_565 40_554 ?
K2 O2W K2 91.5(3) 109_455 184_456 ?
K2 O2W K2 91.5(3) 151_464 . ?
K2 O2W K2 91.5(3) 151_464 86_456 ?
K2 O2W K2 93.1(3) 61_565 151_464 ?
K2 O2W K2 93.1(3) 109_455 7_556 ?
K2 O2W K2 171.1(3) . 134_554 ?
K2 O2W K2 171.1(3) 86_456 145_465 ?
K2 O2W K2 175.30(14) 7_556 40_554 ?
K2 O2W K2 175.30(14) 61_565 134_554 ?
K2 O2W K2 175.30(14) 109_455 . ?
K2 O2W K2 175.30(15) 61_565 145_465 ?
K2 O2W K2 175.30(15) 109_455 86_456 ?
K2 O2W K2 175.30(15) 151_464 184_456 ?
K2 O2W K2 180.00(19) . 145_465 ?
K2 O2W K2 180.0(2) 151_464 7_556 ?
K2 O2W K2 180.0(4) 109_455 61_565 ?
K2 O2W K2 180.00(15) 134_554 86_456 ?
K2 O2W K2 180.0 184_456 40_554 ?
O3W O2W K2 43.47(17) . 7_556 ?
O3W O2W K2 43.47(17) . 61_565 ?
O3W O2W K2 43.47(17) 145_465 109_455 ?
O3W O2W K2 43.47(17) 145_465 151_464 ?
O3W O2W K2 45.15(15) . 86_456 ?
O3W O2W K2 45.15(15) . 184_456 ?
O3W O2W K2 45.15(15) 145_465 40_554 ?
O3W O2W K2 45.15(15) 145_465 134_554 ?
O3W O2W K2 45.15(15) 145_465 145_465 ?
O3W O2W K2 45.16(15) . . ?
O3W O2W K2 134.84(15) 145_465 . ?
O3W O2W K2 134.85(15) . 40_554 ?
O3W O2W K2 134.85(15) . 134_554 ?
O3W O2W K2 134.85(15) . 145_465 ?
O3W O2W K2 134.85(15) 145_465 86_456 ?
O3W O2W K2 134.85(15) 145_465 184_456 ?
O3W O2W K2 136.53(17) . 109_455 ?
O3W O2W K2 136.53(17) . 151_464 ?
O3W O2W K2 136.53(17) 145_465 7_556 ?
O3W O2W K2 136.53(17) 145_465 61_565 ?
O3W O2W O3W 180.0 . 145_465 ?
K2 O3W K2 5.99(19) 7_556 184_456 ?
K2 O3W K2 5.99(19) 7_556 74 ?
K2 O3W K2 5.99(19) 61_565 . ?
K2 O3W K2 5.99(19) 61_565 86_456 ?
K2 O3W K2 11.3(3) 86_456 . ?
K2 O3W K2 11.3(3) 184_456 74 ?
K2 O3W K2 127.3(11) 74 . ?
K2 O3W K2 127.3(11) 86_456 184_456 ?
K2 O3W K2 128.7(11) 86_456 74 ?
K2 O3W K2 128.7(11) 184_456 . ?
K2 O3W K2 130.1(13) 7_556 . ?
K2 O3W K2 130.1(13) 7_556 86_456 ?
K2 O3W K2 130.1(13) 61_565 74 ?
K2 O3W K2 130.1(13) 61_565 184_456 ?
K2 O3W K2 132.3(14) 61_565 7_556 ?
O2W O3W K2 113.8(7) . 7_556 ?
O2W O3W K2 115.7(6) . . ?
O2W O3W K2 115.7(6) . 74 ?
O2W O3W K2 115.7(6) . 86_456 ?
O2W O3W K2 115.7(6) . 184_456 ?
O2W O3W K2 113.8(7) . 61_565 ?

_refine_diff_density_max         1.046
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.185

