# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_juc273
_database_code_depnum_ccdc_archive 'CCDC 1876333'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C90 H90 O12 P6 Re6 Se8, C4 H10 O, 6(H2 O), 2(Br)'
_chemical_formula_sum            'C94 H112 Br2 O19 P6 Re6 Se8'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         3640.35

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'
O O 0.0106 0.0060 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-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+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   17.6727(5)
_cell_length_b                   17.6727(5)
_cell_length_c                   75.9637(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20546.7(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9740
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.46
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             10260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    8.110
_shelx_estimated_absorpt_T_min   0.142
_shelx_estimated_absorpt_T_max   0.315

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            52436
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_limit_l_max       93
_diffrn_reflns_theta_min         1.709
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4675
_reflns_number_gt                4134
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0497P)²+623.0767P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4675
_refine_ls_number_parameters     236
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.118
_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 0.09569(2) 0.02330(2) 0.01416(2) 0.01521(10) Uani 1 1 d . . . . .
Br1 Br 0.3333 0.6667 0.04239(2) 0.0453(3) Uani 1 3 d S T P . .
Se1 Se 0.13802(4) 0.18206(4) 0.01366(2) 0.01840(14) Uani 1 1 d . . . . .
Se2 Se 0.0000 0.0000 0.04032(2) 0.0174(2) Uani 1 3 d S T P . .
P1 P 0.22405(10) 0.06589(10) 0.03346(2) 0.0220(3) Uani 1 1 d . . . . .
O1B O 0.4996(14) 0.2695(19) 0.0130(2) 0.078(4) Uani 0.41(2) 1 d D U P A 2
O2A O 0.5520(12) 0.2971(14) 0.0397(3) 0.099(5) Uani 0.59(2) 1 d . . P A 1
O1A O 0.5013(11) 0.2315(14) 0.01116(19) 0.078(4) Uani 0.59(2) 1 d . . P A 1
O2B O 0.5611(10) 0.257(2) 0.0367(3) 0.099(5) Uani 0.41(2) 1 d D U P A 2
C11 C 0.2497(5) -0.0193(5) 0.03910(10) 0.0350(16) Uani 1 1 d . . . . .
C12 C 0.2775(6) -0.0285(6) 0.05536(11) 0.0461(19) Uani 1 1 d . . . . .
H12 H 0.2819 0.0092 0.0647 0.055 Uiso 1 1 calc R U . . .
C13 C 0.2998(8) -0.0942(8) 0.05827(13) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.3155 -0.1032 0.0697 0.080 Uiso 1 1 calc R U . . .
C14 C 0.2983(8) -0.1441(7) 0.04457(17) 0.070(3) Uani 1 1 d . . . . .
H14 H 0.3147 -0.1871 0.0466 0.083 Uiso 1 1 calc R U . . .
C15 C 0.2745(6) -0.1349(6) 0.02828(14) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.2735 -0.1710 0.0189 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2517(5) -0.0721(5) 0.02546(12) 0.0432(19) Uani 1 1 d . . . . .
H16 H 0.2367 -0.0641 0.0139 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2112(4) 0.1122(5) 0.05393(8) 0.0299(14) Uani 1 1 d . . . . .
C22 C 0.1629(4) 0.0586(5) 0.06786(9) 0.0325(15) Uani 1 1 d . . . . .
H22 H 0.1425 -0.0023 0.0672 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1442(6) 0.0918(7) 0.08249(10) 0.049(2) Uani 1 1 d . . . . .
H23 H 0.1122 0.0542 0.0920 0.059 Uiso 1 1 calc R U . . .
C24 C 0.1718(7) 0.1795(8) 0.08343(12) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.1579 0.2026 0.0934 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2200(7) 0.2341(6) 0.06966(12) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.2394 0.2948 0.0703 0.072 Uiso 1 1 calc R U . . .
C26 C 0.2402(6) 0.2007(5) 0.05496(10) 0.0428(18) Uani 1 1 d . . . . .
H26 H 0.2737 0.2386 0.0457 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3270(4) 0.1497(5) 0.02387(9) 0.0323(15) Uani 1 1 d . . . . .
H31A H 0.3390 0.1260 0.0131 0.039 Uiso 1 1 calc R U . . .
H31B H 0.3208 0.2003 0.0204 0.039 Uiso 1 1 calc R U . . .
C32 C 0.4048(5) 0.1813(6) 0.03633(11) 0.045(2) Uani 1 1 d D . . . .
H32A H 0.3957 0.2117 0.0464 0.054 Uiso 1 1 calc R U . . .
H32B H 0.4056 0.1296 0.0411 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4933(6) 0.2419(9) 0.02839(13) 0.073(3) Uani 1 1 d D . . . .
O1S O 0.460(2) 0.127(2) 0.0833 0.089(12) Uani 0.3333 2 d S T P . .
C2 C 0.476(3) 0.200(3) 0.0880(6) 0.091(12) Uani 0.3333 1 d D U P B 1
H2S1 H 0.5055 0.2385 0.0781 0.109 Uiso 0.3333 1 d R U P B 1
H2S2 H 0.5190 0.2179 0.0974 0.109 Uiso 0.3333 1 d R U P B 1
C3 C 0.403(2) 0.216(3) 0.0940(5) 0.095(14) Uani 0.3333 1 d D . P . .
H3S1 H 0.4197 0.2773 0.0916 0.142 Uiso 0.3333 1 calc R U P B 1
H3S2 H 0.3931 0.2049 0.1067 0.142 Uiso 0.3333 1 calc R U P B 1
H3S3 H 0.3492 0.1775 0.0876 0.142 Uiso 0.3333 1 calc R U P B 1
O1W O 0.6667 0.3333 -0.00094(19) 0.083(4) Uani 1 3 d S T P . .
O2W O 0.3765(18) 0.3553(15) 0.0204(3) 0.058(4) Uani 0.25 1 d . . P . .
O3W O 0.3940(19) 0.4218(15) 0.0224(4) 0.058(4) Uani 0.25 1 d . U P . .
O4W O 0.365(4) 0.456(4) 0.0283(7) 0.083(4) Uani 0.1667 1 d . . 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 P1 2.4806(15) . ?
Re1 Se2 2.5060(7) . ?
Re1 Se1 2.5168(6) . ?
Re1 Se1 2.5219(6) 3 ?
Re1 Se1 2.5244(6) 20 ?
Re1 Re1 2.6389(4) 20 ?
Re1 Re1 2.6389(4) 21 ?
Re1 Re1 2.6455(4) 3 ?
Re1 Re1 2.6455(4) 2 ?
Se1 Re1 2.5219(6) 2 ?
Se1 Re1 2.5246(6) 21 ?
Se2 Re1 2.5060(7) 3 ?
Se2 Re1 2.5060(7) 2 ?
P1 C21 1.824(7) . ?
P1 C11 1.828(7) . ?
P1 C31 1.828(7) . ?
O1B C33 1.249(9) . ?
O2A C33 1.33(2) . ?
O1A C33 1.339(19) . ?
O2B C33 1.260(9) . ?
C11 C12 1.369(10) . ?
C11 C16 1.406(11) . ?
C12 C13 1.417(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.357(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.343(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.384(11) . ?
C21 C22 1.392(10) . ?
C22 C23 1.372(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.526(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.510(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O1S C2 1.23(4) 18_544 ?
O1S C2 1.23(4) . ?
C2 C3 1.530(10) . ?
C2 C2 1.89(7) 18_544 ?
C2 H2S1 0.9706 . ?
C2 H2S2 0.9698 . ?
C3 H3S1 0.9800 . ?
C3 H3S2 0.9800 . ?
C3 H3S3 0.9800 . ?
O2W O3W 1.07(3) . ?
O3W O4W 1.07(6) . ?

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
P1 Re1 Se2 91.20(4) . . ?
P1 Re1 Se1 87.34(4) . . ?
Se2 Re1 Se1 89.721(14) . . ?
P1 Re1 Se1 96.38(4) . 3 ?
Se2 Re1 Se1 89.610(14) . 3 ?
Se1 Re1 Se1 176.227(19) . 3 ?
P1 Re1 Se1 93.20(4) . 20 ?
Se2 Re1 Se1 175.59(2) . 20 ?
Se1 Re1 Se1 90.252(14) . 20 ?
Se1 Re1 Se1 90.130(14) 3 20 ?
P1 Re1 Re1 138.86(4) . 20 ?
Se2 Re1 Re1 118.041(13) . 20 ?
Se1 Re1 Re1 118.732(15) . 20 ?
Se1 Re1 Re1 58.517(13) 3 20 ?
Se1 Re1 Re1 58.294(15) 20 20 ?
P1 Re1 Re1 132.49(4) . 21 ?
Se2 Re1 Re1 118.041(13) . 21 ?
Se1 Re1 Re1 58.581(13) . 21 ?
Se1 Re1 Re1 118.663(15) 3 21 ?
Se1 Re1 Re1 58.425(15) 20 21 ?
Re1 Re1 Re1 60.166(11) 20 21 ?
P1 Re1 Re1 137.24(4) . 3 ?
Se2 Re1 Re1 58.141(11) . 3 ?
Se1 Re1 Re1 118.414(16) . 3 ?
Se1 Re1 Re1 58.234(15) 3 3 ?
Se1 Re1 Re1 118.197(14) 20 3 ?
Re1 Re1 Re1 59.917(5) 20 3 ?
Re1 Re1 Re1 90.0 21 3 ?
P1 Re1 Re1 131.05(4) . 2 ?
Se2 Re1 Re1 58.140(11) . 2 ?
Se1 Re1 Re1 58.422(16) . 2 ?
Se1 Re1 Re1 118.226(15) 3 2 ?
Se1 Re1 Re1 118.322(14) 20 2 ?
Re1 Re1 Re1 90.0 20 2 ?
Re1 Re1 Re1 59.916(5) 21 2 ?
Re1 Re1 Re1 60.0 3 2 ?
Re1 Se1 Re1 63.343(16) . 2 ?
Re1 Se1 Re1 63.127(15) . 21 ?
Re1 Se1 Re1 63.056(16) 2 21 ?
Re1 Se2 Re1 63.72(2) 3 2 ?
Re1 Se2 Re1 63.72(2) 3 . ?
Re1 Se2 Re1 63.72(2) 2 . ?
C21 P1 C11 107.9(3) . . ?
C21 P1 C31 105.8(3) . . ?
C11 P1 C31 101.8(4) . . ?
C21 P1 Re1 109.9(2) . . ?
C11 P1 Re1 117.0(2) . . ?
C31 P1 Re1 113.5(2) . . ?
C12 C11 C16 117.2(7) . . ?
C12 C11 P1 124.1(6) . . ?
C16 C11 P1 118.2(6) . . ?
C11 C12 C13 120.1(8) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.4(9) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 122.2(10) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 118.6(10) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C11 122.4(9) . . ?
C15 C16 H16 118.8 . . ?
C11 C16 H16 118.8 . . ?
C26 C21 C22 118.7(7) . . ?
C26 C21 P1 119.8(5) . . ?
C22 C21 P1 121.0(6) . . ?
C23 C22 C21 121.4(8) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.9(8) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 119.5(8) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.6(9) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.8(8) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C32 C31 P1 113.5(5) . . ?
C32 C31 H31A 108.9 . . ?
P1 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
P1 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 115.8(7) . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
O1B C33 O2B 119.8(14) . . ?
O2A C33 O1A 129.6(15) . . ?
O1B C33 C32 120.6(11) . . ?
O2B C33 C32 119.2(12) . . ?
O2A C33 C32 114.5(12) . . ?
O1A C33 C32 115.9(11) . . ?
C2 O1S C2 100(4) 18_544 . ?
O1S C2 C3 121(4) . . ?
O1S C2 C2 40(2) . 18_544 ?
C3 C2 C2 161(2) . 18_544 ?
O1S C2 H2S1 106.2 . . ?
C3 C2 H2S1 107.7 . . ?
C2 C2 H2S1 81.1 18_544 . ?
O1S C2 H2S2 106.6 . . ?
C3 C2 H2S2 108.3 . . ?
C2 C2 H2S2 84.8 18_544 . ?
H2S1 C2 H2S2 106.5 . . ?
C2 C3 H3S1 109.5 . . ?
C2 C3 H3S2 109.5 . . ?
H3S1 C3 H3S2 109.5 . . ?
C2 C3 H3S3 109.5 . . ?
H3S1 C3 H3S3 109.5 . . ?
H3S2 C3 H3S3 109.5 . . ?
O2W O3W O4W 137(4) . . ?

_refine_diff_density_max         1.986
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.193


_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

# start Validation Reply Form
_vrf_PLAT306_juc273              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check    
RESPONSE: There are none of hydrogen atoms located for the water molecules 
in the structure.
;
_vrf_PLAT430_juc273              
;
PROBLEM: Short Inter D...A Contact  O1A      ..O1W      .       2.71 Ang.     
RESPONSE: There are none of hydrogen atoms located for the water molecules 
in the structure. This distance corresponds to the hydrogen bonding.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_juc486_
_database_code_depnum_ccdc_archive 'CCDC 1876335'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C90 H84 Na4 O12 P6 Re6 Se8, 4(H2 O)'
_chemical_formula_sum            'C90 H92 Na4 O16 P6 Re6 Se8'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         3456.29

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.1316(15)
_cell_length_b                   14.6796(15)
_cell_length_c                   14.8908(15)
_cell_angle_alpha                60.961(3)
_cell_angle_beta                 78.277(3)
_cell_angle_gamma                63.097(3)
_cell_volume                     2407.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.43
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   0.5599
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    10.715
_shelx_estimated_absorpt_T_min   0.223
_shelx_estimated_absorpt_T_max   0.279


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            21291
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.564
_diffrn_reflns_theta_max         28.426
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11836
_reflns_number_gt                10372
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0143P)²+4.8127P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11836
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0486
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.35483(2) 0.07492(2) 0.51729(2) 0.00678(3) Uani 1 1 d . . . . .
Re2 Re 0.49587(2) 0.13254(2) 0.38302(2) 0.00670(3) Uani 1 1 d . . . . .
Re3 Re 0.53106(2) 0.04939(2) 0.58078(2) 0.00673(3) Uani 1 1 d . . . . .
Se1 Se 0.32863(2) 0.15148(3) 0.32813(2) 0.00918(6) Uani 1 1 d . . . . .
Se2 Se 0.66418(2) 0.10165(3) 0.44799(2) 0.01001(6) Uani 1 1 d . . . . .
Se3 Se 0.39596(2) -0.01018(3) 0.70462(2) 0.01064(6) Uani 1 1 d . . . . .
Se4 Se 0.38786(2) 0.24453(2) 0.48178(2) 0.00993(6) Uani 1 1 d . . . . .
P1 P 0.16210(6) 0.18267(7) 0.53503(6) 0.01208(16) Uani 1 1 d . . . . .
P2 P 0.47994(7) 0.30684(7) 0.21963(6) 0.01128(15) Uani 1 1 d . . . . .
P3 P 0.55307(6) 0.12399(7) 0.69028(6) 0.01066(15) Uani 1 1 d . . . . .
Na1 Na 0.14088(12) 0.88186(13) 0.08082(12) 0.0242(3) Uani 1 1 d . . . . .
Na2 Na 0.00131(12) 0.82923(13) 0.00398(12) 0.0295(3) Uani 1 1 d . . . . .
O1W O 0.1153(3) 0.5094(3) 0.0359(3) 0.0494(9) Uani 1 1 d . . . . .
H11W H 0.072(6) 0.554(6) -0.028(6) 0.09(2) Uiso 1 1 d . . . . .
H12W H 0.143(6) 0.552(6) 0.048(6) 0.107 Uiso 1 1 d . U . . .
O2W O 0.0194(3) 0.3584(3) 0.1461(3) 0.0460(9) Uani 1 1 d . . . . .
H21W H 0.066(4) 0.389(5) 0.119(4) 0.056(17) Uiso 1 1 d . . . . .
H22W H 0.057(6) 0.292(7) 0.138(6) 0.10(3) Uiso 1 1 d . . . . .
O111 O 0.1012(3) -0.0603(3) 0.9148(2) 0.0477(9) Uani 1 1 d . . . . .
O112 O 0.0240(2) 0.1272(3) 0.8558(2) 0.0374(7) Uani 1 1 d . . . . .
O211 O 0.2539(2) 0.6964(2) 0.1311(2) 0.0335(7) Uani 1 1 d . . . . .
O212 O 0.1515(2) 0.6624(3) 0.0672(2) 0.0333(7) Uani 1 1 d . . . . .
O311 O 0.9028(3) -0.1697(3) 0.8971(3) 0.0559(10) Uani 1 1 d . . . . .
O312 O 0.8194(3) -0.0021(2) 0.9002(2) 0.0342(7) Uani 1 1 d . . . . .
C111 C 0.1237(3) 0.1669(3) 0.6650(3) 0.0195(7) Uani 1 1 d . . . . .
H11A H 0.174346 0.177261 0.692441 0.023 Uiso 1 1 calc R U . . .
H11B H 0.052471 0.227922 0.661796 0.023 Uiso 1 1 calc R U . . .
C112 C 0.1214(3) 0.0503(3) 0.7388(3) 0.0246(8) Uani 1 1 d . . . . .
H11C H 0.075442 0.037279 0.708260 0.030 Uiso 1 1 calc R U . . .
H11D H 0.193969 -0.010199 0.746142 0.030 Uiso 1 1 calc R U . . .
C113 C 0.0810(3) 0.0391(3) 0.8449(3) 0.0268(8) Uani 1 1 d . . . . .
C121 C 0.0643(3) 0.1589(3) 0.4952(3) 0.0180(7) Uani 1 1 d . . . . .
C122 C -0.0401(3) 0.1950(3) 0.5280(3) 0.0299(9) Uani 1 1 d . . . . .
H122 H -0.058519 0.223941 0.576993 0.036 Uiso 1 1 calc R U . . .
C123 C -0.1166(3) 0.1887(4) 0.4891(4) 0.0374(11) Uani 1 1 d . . . . .
H123 H -0.187089 0.211041 0.513315 0.045 Uiso 1 1 calc R U . . .
C124 C -0.0923(3) 0.1504(4) 0.4157(3) 0.0352(11) Uani 1 1 d . . . . .
H124 H -0.146231 0.148995 0.387952 0.042 Uiso 1 1 calc R U . . .
C125 C 0.0098(3) 0.1144(4) 0.3827(3) 0.0303(9) Uani 1 1 d . . . . .
H125 H 0.026934 0.087873 0.332168 0.036 Uiso 1 1 calc R U . . .
C126 C 0.0887(3) 0.1168(3) 0.4237(3) 0.0207(7) Uani 1 1 d . . . . .
H126 H 0.159948 0.089383 0.402512 0.025 Uiso 1 1 calc R U . . .
C131 C 0.1232(3) 0.3360(3) 0.4543(3) 0.0162(7) Uani 1 1 d . . . . .
C132 C 0.0888(3) 0.3858(3) 0.3536(3) 0.0231(8) Uani 1 1 d . . . . .
H132 H 0.077802 0.341979 0.329554 0.028 Uiso 1 1 calc R U . . .
C133 C 0.0703(3) 0.4994(3) 0.2880(3) 0.0299(9) Uani 1 1 d . . . . .
H133 H 0.047322 0.532638 0.219074 0.036 Uiso 1 1 calc R U . . .
C134 C 0.0851(3) 0.5641(3) 0.3221(3) 0.0323(10) Uani 1 1 d . . . . .
H134 H 0.074323 0.641003 0.276306 0.039 Uiso 1 1 calc R U . . .
C135 C 0.1157(3) 0.5168(3) 0.4233(3) 0.0284(9) Uani 1 1 d . . . . .
H135 H 0.123401 0.562278 0.447586 0.034 Uiso 1 1 calc R U . . .
C136 C 0.1354(3) 0.4022(3) 0.4899(3) 0.0199(7) Uani 1 1 d . . . . .
H136 H 0.157067 0.369629 0.559123 0.024 Uiso 1 1 calc R U . . .
C211 C 0.3574(3) 0.4329(3) 0.2063(3) 0.0166(7) Uani 1 1 d . . . . .
H21A H 0.297057 0.410586 0.225272 0.020 Uiso 1 1 calc R U . . .
H21B H 0.360647 0.458463 0.255648 0.020 Uiso 1 1 calc R U . . .
C212 C 0.3352(3) 0.5353(3) 0.0971(3) 0.0226(8) Uani 1 1 d . . . . .
H21C H 0.398408 0.552789 0.073704 0.027 Uiso 1 1 calc R U . . .
H21D H 0.321124 0.514656 0.048572 0.027 Uiso 1 1 calc R U . . .
C213 C 0.2402(3) 0.6402(3) 0.0975(3) 0.0204(7) Uani 1 1 d . . . . .
C221 C 0.4732(3) 0.2850(3) 0.1105(2) 0.0161(7) Uani 1 1 d . . . . .
C222 C 0.3750(3) 0.3004(3) 0.0852(3) 0.0207(7) Uani 1 1 d . . . . .
H222 H 0.312879 0.331471 0.118372 0.025 Uiso 1 1 calc R U . . .
C223 C 0.3673(4) 0.2710(4) 0.0126(3) 0.0301(9) Uani 1 1 d . . . . .
H223 H 0.300460 0.280730 -0.002975 0.036 Uiso 1 1 calc R U . . .
C224 C 0.4570(4) 0.2275(4) -0.0373(3) 0.0333(10) Uani 1 1 d . . . . .
H224 H 0.451944 0.206168 -0.086475 0.040 Uiso 1 1 calc R U . . .
C225 C 0.5534(4) 0.2151(4) -0.0157(3) 0.0311(9) Uani 1 1 d . . . . .
H225 H 0.614463 0.186931 -0.051425 0.037 Uiso 1 1 calc R U . . .
C226 C 0.5628(3) 0.2434(3) 0.0581(3) 0.0222(7) Uani 1 1 d . . . . .
H226 H 0.629805 0.234415 0.072553 0.027 Uiso 1 1 calc R U . . .
C231 C 0.5869(3) 0.3502(3) 0.2015(2) 0.0158(7) Uani 1 1 d . . . . .
C232 C 0.6918(3) 0.2789(3) 0.1926(3) 0.0221(7) Uani 1 1 d . . . . .
H232 H 0.706369 0.209373 0.192035 0.027 Uiso 1 1 calc R U . . .
C233 C 0.7746(3) 0.3081(4) 0.1847(3) 0.0330(10) Uani 1 1 d . . . . .
H233 H 0.844804 0.260865 0.175007 0.040 Uiso 1 1 calc R U . . .
C234 C 0.7552(4) 0.4060(4) 0.1908(3) 0.0377(11) Uani 1 1 d . . . . .
H234 H 0.812332 0.424760 0.187559 0.045 Uiso 1 1 calc R U . . .
C235 C 0.6526(4) 0.4766(4) 0.2017(3) 0.0343(10) Uani 1 1 d . . . . .
H235 H 0.639384 0.543809 0.206034 0.041 Uiso 1 1 calc R U . . .
C236 C 0.5688(3) 0.4496(3) 0.2063(3) 0.0250(8) Uani 1 1 d . . . . .
H236 H 0.498372 0.499186 0.212751 0.030 Uiso 1 1 calc R U . . .
C311 C 0.6427(3) 0.0172(3) 0.8026(3) 0.0163(7) Uani 1 1 d . . . . .
H31A H 0.631734 0.051251 0.849286 0.020 Uiso 1 1 calc R U . . .
H31B H 0.623346 -0.048853 0.840026 0.020 Uiso 1 1 calc R U . . .
C312 C 0.7608(3) -0.0262(3) 0.7765(3) 0.0221(7) Uani 1 1 d . . . . .
H31C H 0.779098 -0.089194 0.758990 0.027 Uiso 1 1 calc R U . . .
H31D H 0.773521 0.036563 0.715251 0.027 Uiso 1 1 calc R U . . .
C313 C 0.8330(3) -0.0690(3) 0.8648(3) 0.0241(8) Uani 1 1 d . . . . .
C321 C 0.4264(3) 0.1831(3) 0.7468(3) 0.0155(6) Uani 1 1 d . . . . .
C322 C 0.3914(3) 0.1110(3) 0.8351(3) 0.0216(7) Uani 1 1 d . . . . .
H322 H 0.435594 0.031533 0.869056 0.026 Uiso 1 1 calc R U . . .
C323 C 0.2914(3) 0.1556(4) 0.8735(3) 0.0303(9) Uani 1 1 d . . . . .
H323 H 0.267705 0.106312 0.933423 0.036 Uiso 1 1 calc R U . . .
C324 C 0.2272(3) 0.2705(4) 0.8249(3) 0.0348(10) Uani 1 1 d . . . . .
H324 H 0.159156 0.300317 0.851247 0.042 Uiso 1 1 calc R U . . .
C325 C 0.2611(3) 0.3428(4) 0.7382(3) 0.0307(9) Uani 1 1 d . . . . .
H325 H 0.216653 0.422262 0.705211 0.037 Uiso 1 1 calc R U . . .
C326 C 0.3605(3) 0.2990(3) 0.6992(3) 0.0202(7) Uani 1 1 d . . . . .
H326 H 0.383548 0.349055 0.639288 0.024 Uiso 1 1 calc R U . . .
C331 C 0.5963(3) 0.2413(3) 0.6317(2) 0.0134(6) Uani 1 1 d . . . . .
C332 C 0.5860(3) 0.3133(3) 0.5264(3) 0.0151(6) Uani 1 1 d . . . . .
H332 H 0.557909 0.301012 0.482516 0.018 Uiso 1 1 calc R U . . .
C333 C 0.6168(3) 0.4033(3) 0.4854(3) 0.0201(7) Uani 1 1 d . . . . .
H333 H 0.609083 0.452317 0.413620 0.024 Uiso 1 1 calc R U . . .
C334 C 0.6583(3) 0.4220(3) 0.5475(3) 0.0245(8) Uani 1 1 d . . . . .
H334 H 0.679612 0.483338 0.518557 0.029 Uiso 1 1 calc R U . . .
C335 C 0.6691(3) 0.3515(3) 0.6522(3) 0.0279(9) Uani 1 1 d . . . . .
H335 H 0.697509 0.364278 0.695456 0.034 Uiso 1 1 calc R U . . .
C336 C 0.6380(3) 0.2617(3) 0.6939(3) 0.0227(8) Uani 1 1 d . . . . .
H336 H 0.645329 0.213478 0.765836 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 P1 2.4909(8) . ?
Re1 Se3 2.5096(4) . ?
Re1 Se1 2.5116(4) . ?
Re1 Se2 2.5161(4) 2_656 ?
Re1 Se4 2.5239(4) . ?
Re1 Re2 2.6363(3) . ?
Re1 Re2 2.6455(3) 2_656 ?
Re1 Re3 2.6466(3) . ?
Re1 Re3 2.6515(3) 2_656 ?
Re2 P2 2.4849(8) . ?
Re2 Se3 2.4994(4) 2_656 ?
Re2 Se1 2.5102(4) . ?
Re2 Se2 2.5162(4) . ?
Re2 Se4 2.5216(4) . ?
Re2 Re3 2.6392(3) . ?
Re2 Re3 2.6472(3) 2_656 ?
Re3 P3 2.4903(8) . ?
Re3 Se3 2.5149(4) . ?
Re3 Se4 2.5181(4) . ?
Re3 Se2 2.5217(4) . ?
Re3 Se1 2.5269(4) 2_656 ?
P1 C131 1.827(3) . ?
P1 C111 1.829(3) . ?
P1 C121 1.832(4) . ?
P2 C231 1.817(3) . ?
P2 C221 1.829(3) . ?
P2 C211 1.829(3) . ?
P3 C321 1.832(3) . ?
P3 C331 1.837(3) . ?
P3 C311 1.838(3) . ?
Na1 O312 2.227(3) 2_666 ?
Na1 O211 2.257(3) . ?
Na1 O111 2.290(4) 1_564 ?
Na1 O112 2.367(3) 2_566 ?
Na1 C113 2.991(4) 2_566 ?
Na1 Na2 2.992(2) . ?
Na1 C213 3.065(4) . ?
Na1 Na2 3.426(2) 2_575 ?
Na1 Na1 4.119(3) 2_575 ?
Na2 O212 2.293(3) . ?
Na2 O311 2.308(4) 1_464 ?
Na2 O111 2.367(4) 1_564 ?
Na2 O112 2.384(3) 2_566 ?
Na2 O312 2.696(3) 1_464 ?
Na2 C313 2.822(4) 1_464 ?
O1W H11W 0.98(7) . ?
O1W H12W 0.95(8) . ?
O2W H21W 0.88(6) . ?
O2W H22W 0.93(8) . ?
O111 C113 1.251(5) . ?
O112 C113 1.247(5) . ?
O211 C213 1.246(5) . ?
O212 C213 1.264(5) . ?
O311 C313 1.254(5) . ?
O312 C313 1.251(5) . ?
C111 C112 1.532(5) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.522(5) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C121 C126 1.389(5) . ?
C121 C122 1.394(5) . ?
C122 C123 1.384(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.377(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.370(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.397(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.388(5) . ?
C131 C136 1.395(5) . ?
C132 C133 1.390(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.376(6) . ?
C133 H133 0.9500 . ?
C134 C135 1.385(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.400(5) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C211 C212 1.551(5) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.519(5) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C221 C226 1.395(5) . ?
C221 C222 1.403(5) . ?
C222 C223 1.381(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.383(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.375(6) . ?
C224 H224 0.9500 . ?
C225 C226 1.397(5) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.398(5) . ?
C231 C232 1.400(5) . ?
C232 C233 1.384(5) . ?
C232 H232 0.9500 . ?
C233 C234 1.381(6) . ?
C233 H233 0.9500 . ?
C234 C235 1.382(7) . ?
C234 H234 0.9500 . ?
C235 C236 1.390(5) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C311 C312 1.535(5) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 C313 1.527(5) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C321 C326 1.388(5) . ?
C321 C322 1.399(5) . ?
C322 C323 1.396(5) . ?
C322 H322 0.9500 . ?
C323 C324 1.375(6) . ?
C323 H323 0.9500 . ?
C324 C325 1.378(6) . ?
C324 H324 0.9500 . ?
C325 C326 1.393(5) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.394(4) . ?
C331 C336 1.394(5) . ?
C332 C333 1.391(4) . ?
C332 H332 0.9500 . ?
C333 C334 1.374(5) . ?
C333 H333 0.9500 . ?
C334 C335 1.383(5) . ?
C334 H334 0.9500 . ?
C335 C336 1.390(5) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?

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
P1 Re1 Se3 93.64(2) . . ?
P1 Re1 Se1 90.80(2) . . ?
Se3 Re1 Se1 175.551(11) . . ?
P1 Re1 Se2 94.26(2) . 2_656 ?
Se3 Re1 Se2 89.275(11) . 2_656 ?
Se1 Re1 Se2 90.286(11) . 2_656 ?
P1 Re1 Se4 89.78(2) . . ?
Se3 Re1 Se4 90.264(11) . . ?
Se1 Re1 Se4 89.863(11) . . ?
Se2 Re1 Se4 175.951(11) 2_656 . ?
P1 Re1 Re2 132.636(19) . . ?
Se3 Re1 Re2 118.218(10) . . ?
Se1 Re1 Re2 58.307(9) . . ?
Se2 Re1 Re2 118.410(9) 2_656 . ?
Se4 Re1 Re2 58.458(8) . . ?
P1 Re1 Re2 137.611(19) . 2_656 ?
Se3 Re1 Re2 57.929(9) . 2_656 ?
Se1 Re1 Re2 118.274(9) . 2_656 ?
Se2 Re1 Re2 58.286(11) 2_656 2_656 ?
Se4 Re1 Re2 118.240(12) . 2_656 ?
Re2 Re1 Re2 89.744(9) . 2_656 ?
P1 Re1 Re3 134.16(2) . . ?
Se3 Re1 Re3 58.312(8) . . ?
Se1 Re1 Re3 118.242(9) . . ?
Se2 Re1 Re3 118.307(9) 2_656 . ?
Se4 Re1 Re3 58.230(8) . . ?
Re2 Re1 Re3 59.943(8) . . ?
Re2 Re1 Re3 60.027(8) 2_656 . ?
P1 Re1 Re3 135.64(2) . 2_656 ?
Se3 Re1 Re3 117.690(10) . 2_656 ?
Se1 Re1 Re3 58.529(10) . 2_656 ?
Se2 Re1 Re3 58.347(9) 2_656 2_656 ?
Se4 Re1 Re3 118.524(10) . 2_656 ?
Re2 Re1 Re3 60.081(7) . 2_656 ?
Re2 Re1 Re3 59.768(9) 2_656 2_656 ?
Re3 Re1 Re3 90.098(8) . 2_656 ?
P2 Re2 Se3 90.07(2) . 2_656 ?
P2 Re2 Se1 86.97(2) . . ?
Se3 Re2 Se1 90.207(12) 2_656 . ?
P2 Re2 Se2 96.73(2) . . ?
Se3 Re2 Se2 89.503(12) 2_656 . ?
Se1 Re2 Se2 176.291(10) . . ?
P2 Re2 Se4 93.57(2) . . ?
Se3 Re2 Se4 176.357(10) 2_656 . ?
Se1 Re2 Se4 89.947(12) . . ?
Se2 Re2 Se4 90.108(12) . . ?
P2 Re2 Re1 132.50(2) . . ?
Se3 Re2 Re1 118.653(10) 2_656 . ?
Se1 Re2 Re1 58.360(10) . . ?
Se2 Re2 Re1 118.715(11) . . ?
Se4 Re2 Re1 58.542(9) . . ?
P2 Re2 Re3 139.43(2) . . ?
Se3 Re2 Re3 118.530(11) 2_656 . ?
Se1 Re2 Re3 118.576(9) . . ?
Se2 Re2 Re3 58.511(9) . . ?
Se4 Re2 Re3 58.355(10) . . ?
Re1 Re2 Re3 60.224(7) . . ?
P2 Re2 Re1 136.86(2) . 2_656 ?
Se3 Re2 Re1 58.309(11) 2_656 2_656 ?
Se1 Re2 Re1 118.598(11) . 2_656 ?
Se2 Re2 Re1 58.280(10) . 2_656 ?
Se4 Re2 Re1 118.572(11) . 2_656 ?
Re1 Re2 Re1 90.257(8) . 2_656 ?
Re3 Re2 Re1 60.228(6) . 2_656 ?
P2 Re2 Re3 130.14(2) . 2_656 ?
Se3 Re2 Re3 58.421(10) 2_656 2_656 ?
Se1 Re2 Re3 58.605(8) . 2_656 ?
Se2 Re2 Re3 118.282(9) . 2_656 ?
Se4 Re2 Re3 118.772(10) . 2_656 ?
Re1 Re2 Re3 60.245(6) . 2_656 ?
Re3 Re2 Re3 90.354(6) . 2_656 ?
Re1 Re2 Re3 60.008(9) 2_656 2_656 ?
P3 Re3 Se3 88.55(2) . . ?
P3 Re3 Se4 87.95(2) . . ?
Se3 Re3 Se4 90.276(13) . . ?
P3 Re3 Se2 96.44(2) . . ?
Se3 Re3 Se2 175.002(11) . . ?
Se4 Re3 Se2 90.063(12) . . ?
P3 Re3 Se1 96.42(2) . 2_656 ?
Se3 Re3 Se1 89.473(12) . 2_656 ?
Se4 Re3 Se1 175.611(11) . 2_656 ?
Se2 Re3 Se1 89.807(12) . 2_656 ?
P3 Re3 Re2 134.96(2) . . ?
Se3 Re3 Re2 117.915(10) . . ?
Se4 Re3 Re2 58.486(9) . . ?
Se2 Re3 Re2 58.306(10) . . ?
Se1 Re3 Re2 117.948(9) 2_656 . ?
P3 Re3 Re1 129.336(19) . . ?
Se3 Re3 Re1 58.117(11) . . ?
Se4 Re3 Re1 58.444(10) . . ?
Se2 Re3 Re1 118.121(11) . . ?
Se1 Re3 Re1 117.939(10) 2_656 . ?
Re2 Re3 Re1 59.834(5) . . ?
P3 Re3 Re2 134.834(19) . 2_656 ?
Se3 Re3 Re2 57.848(8) . 2_656 ?
Se4 Re3 Re2 118.393(11) . 2_656 ?
Se2 Re3 Re2 117.795(9) . 2_656 ?
Se1 Re3 Re2 57.988(11) 2_656 2_656 ?
Re2 Re3 Re2 89.646(6) . 2_656 ?
Re1 Re3 Re2 59.965(6) . 2_656 ?
P3 Re3 Re1 140.76(2) . 2_656 ?
Se3 Re3 Re1 117.511(10) . 2_656 ?
Se4 Re3 Re1 118.480(11) . 2_656 ?
Se2 Re3 Re1 58.138(10) . 2_656 ?
Se1 Re3 Re1 57.966(10) 2_656 2_656 ?
Re2 Re3 Re1 60.005(8) . 2_656 ?
Re1 Re3 Re1 89.903(8) . 2_656 ?
Re2 Re3 Re1 59.676(7) 2_656 2_656 ?
Re2 Se1 Re1 63.332(9) . . ?
Re2 Se1 Re3 63.407(11) . 2_656 ?
Re1 Se1 Re3 63.503(9) . 2_656 ?
Re1 Se2 Re2 63.433(9) 2_656 . ?
Re1 Se2 Re3 63.514(8) 2_656 . ?
Re2 Se2 Re3 63.183(10) . . ?
Re2 Se3 Re1 63.762(10) 2_656 . ?
Re2 Se3 Re3 63.730(10) 2_656 . ?
Re1 Se3 Re3 63.571(10) . . ?
Re3 Se4 Re2 63.159(11) . . ?
Re3 Se4 Re1 63.326(12) . . ?
Re2 Se4 Re1 63.001(10) . . ?
C131 P1 C111 105.25(15) . . ?
C131 P1 C121 101.62(16) . . ?
C111 P1 C121 104.26(17) . . ?
C131 P1 Re1 110.24(10) . . ?
C111 P1 Re1 114.32(12) . . ?
C121 P1 Re1 119.57(12) . . ?
C231 P2 C221 109.48(15) . . ?
C231 P2 C211 105.51(16) . . ?
C221 P2 C211 103.61(16) . . ?
C231 P2 Re2 113.62(11) . . ?
C221 P2 Re2 110.06(10) . . ?
C211 P2 Re2 114.00(11) . . ?
C321 P3 C331 102.51(15) . . ?
C321 P3 C311 103.42(16) . . ?
C331 P3 C311 103.44(15) . . ?
C321 P3 Re3 110.47(10) . . ?
C331 P3 Re3 119.38(11) . . ?
C311 P3 Re3 115.72(11) . . ?
O312 Na1 O211 122.07(13) 2_666 . ?
O312 Na1 O111 113.89(13) 2_666 1_564 ?
O211 Na1 O111 101.90(13) . 1_564 ?
O312 Na1 O112 117.16(13) 2_666 2_566 ?
O211 Na1 O112 103.23(12) . 2_566 ?
O111 Na1 O112 94.12(13) 1_564 2_566 ?
O312 Na1 C113 94.79(12) 2_666 2_566 ?
O211 Na1 C113 124.20(12) . 2_566 ?
O111 Na1 C113 98.20(13) 1_564 2_566 ?
O112 Na1 C113 23.40(10) 2_566 2_566 ?
O312 Na1 Na2 152.28(11) 2_666 . ?
O211 Na1 Na2 85.52(9) . . ?
O111 Na1 Na2 51.18(9) 1_564 . ?
O112 Na1 Na2 51.22(8) 2_566 . ?
C113 Na1 Na2 68.28(9) 2_566 . ?
O312 Na1 C213 141.61(12) 2_666 . ?
O211 Na1 C213 20.78(10) . . ?
O111 Na1 C213 84.66(12) 1_564 . ?
O112 Na1 C213 93.15(11) 2_566 . ?
C113 Na1 C213 116.42(11) 2_566 . ?
Na2 Na1 C213 65.42(8) . . ?
O312 Na1 Na2 51.82(9) 2_666 2_575 ?
O211 Na1 Na2 172.40(10) . 2_575 ?
O111 Na1 Na2 78.65(10) 1_564 2_575 ?
O112 Na1 Na2 84.24(9) 2_566 2_575 ?
C113 Na1 Na2 62.89(8) 2_566 2_575 ?
Na2 Na1 Na2 100.45(6) . 2_575 ?
C213 Na1 Na2 162.86(9) . 2_575 ?
O312 Na1 Na1 97.40(10) 2_666 2_575 ?
O211 Na1 Na1 140.15(11) . 2_575 ?
O111 Na1 Na1 51.76(10) 1_564 2_575 ?
O112 Na1 Na1 57.43(9) 2_566 2_575 ?
C113 Na1 Na1 49.62(8) 2_566 2_575 ?
Na2 Na1 Na1 54.88(5) . 2_575 ?
C213 Na1 Na1 119.52(9) . 2_575 ?
Na2 Na1 Na1 45.58(4) 2_575 2_575 ?
O212 Na2 O311 112.06(13) . 1_464 ?
O212 Na2 O111 92.26(13) . 1_564 ?
O311 Na2 O111 113.54(15) 1_464 1_564 ?
O212 Na2 O112 97.44(12) . 2_566 ?
O311 Na2 O112 139.32(15) 1_464 2_566 ?
O111 Na2 O112 91.71(13) 1_564 2_566 ?
O212 Na2 O312 163.84(12) . 1_464 ?
O311 Na2 O312 51.84(10) 1_464 1_464 ?
O111 Na2 O312 93.85(12) 1_564 1_464 ?
O112 Na2 O312 97.32(11) 2_566 1_464 ?
O212 Na2 C313 137.76(13) . 1_464 ?
O311 Na2 C313 25.91(11) 1_464 1_464 ?
O111 Na2 C313 103.14(13) 1_564 1_464 ?
O112 Na2 C313 120.72(13) 2_566 1_464 ?
O312 Na2 C313 26.08(10) 1_464 1_464 ?
O212 Na2 Na1 74.86(9) . . ?
O311 Na2 Na1 162.27(13) 1_464 . ?
O111 Na2 Na1 48.90(9) 1_564 . ?
O112 Na2 Na1 50.72(8) 2_566 . ?
O312 Na2 Na1 120.04(9) 1_464 . ?
C313 Na2 Na1 142.92(10) 1_464 . ?
O212 Na2 Na1 153.47(10) . 2_575 ?
O311 Na2 Na1 90.67(10) 1_464 2_575 ?
O111 Na2 Na1 65.19(10) 1_564 2_575 ?
O112 Na2 Na1 70.89(9) 2_566 2_575 ?
O312 Na2 Na1 40.50(7) 1_464 2_575 ?
C313 Na2 Na1 65.00(9) 1_464 2_575 ?
Na1 Na2 Na1 79.55(6) . 2_575 ?
H11W O1W H12W 114(6) . . ?
H21W O2W H22W 98(6) . . ?
C113 O111 Na1 123.3(3) . 1_546 ?
C113 O111 Na2 134.9(3) . 1_546 ?
Na1 O111 Na2 79.92(11) 1_546 1_546 ?
C113 O112 Na1 107.7(3) . 2_566 ?
C113 O112 Na2 132.8(3) . 2_566 ?
Na1 O112 Na2 78.06(10) 2_566 2_566 ?
C213 O211 Na1 119.2(3) . . ?
C213 O212 Na2 131.8(3) . . ?
C313 O311 Na2 100.6(3) . 1_646 ?
C313 O312 Na1 154.0(3) . 2_666 ?
C313 O312 Na2 82.6(2) . 1_646 ?
Na1 O312 Na2 87.68(11) 2_666 1_646 ?
C112 C111 P1 113.1(2) . . ?
C112 C111 H11A 109.0 . . ?
P1 C111 H11A 109.0 . . ?
C112 C111 H11B 109.0 . . ?
P1 C111 H11B 109.0 . . ?
H11A C111 H11B 107.8 . . ?
C113 C112 C111 113.8(3) . . ?
C113 C112 H11C 108.8 . . ?
C111 C112 H11C 108.8 . . ?
C113 C112 H11D 108.8 . . ?
C111 C112 H11D 108.8 . . ?
H11C C112 H11D 107.7 . . ?
O112 C113 O111 124.0(4) . . ?
O112 C113 C112 119.4(3) . . ?
O111 C113 C112 116.4(4) . . ?
O112 C113 Na1 48.9(2) . 2_566 ?
O111 C113 Na1 90.2(3) . 2_566 ?
C112 C113 Na1 130.3(3) . 2_566 ?
C126 C121 C122 118.7(3) . . ?
C126 C121 P1 121.1(2) . . ?
C122 C121 P1 119.8(3) . . ?
C123 C122 C121 119.8(4) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C124 C123 C122 121.0(4) . . ?
C124 C123 H123 119.5 . . ?
C122 C123 H123 119.5 . . ?
C125 C124 C123 119.9(4) . . ?
C125 C124 H124 120.1 . . ?
C123 C124 H124 120.1 . . ?
C124 C125 C126 119.8(4) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 H125 120.1 . . ?
C121 C126 C125 120.8(3) . . ?
C121 C126 H126 119.6 . . ?
C125 C126 H126 119.6 . . ?
C132 C131 C136 119.4(3) . . ?
C132 C131 P1 119.8(3) . . ?
C136 C131 P1 120.7(3) . . ?
C131 C132 C133 120.3(4) . . ?
C131 C132 H132 119.9 . . ?
C133 C132 H132 119.9 . . ?
C134 C133 C132 120.5(4) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C133 C134 C135 119.9(3) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 C136 120.1(4) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C131 C136 C135 119.8(4) . . ?
C131 C136 H136 120.1 . . ?
C135 C136 H136 120.1 . . ?
C212 C211 P2 114.7(2) . . ?
C212 C211 H21A 108.6 . . ?
P2 C211 H21A 108.6 . . ?
C212 C211 H21B 108.6 . . ?
P2 C211 H21B 108.6 . . ?
H21A C211 H21B 107.6 . . ?
C213 C212 C211 110.6(3) . . ?
C213 C212 H21C 109.5 . . ?
C211 C212 H21C 109.5 . . ?
C213 C212 H21D 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 108.1 . . ?
O211 C213 O212 124.2(4) . . ?
O211 C213 C212 118.0(3) . . ?
O212 C213 C212 117.8(3) . . ?
O211 C213 Na1 39.97(18) . . ?
O212 C213 Na1 87.3(2) . . ?
C212 C213 Na1 151.8(3) . . ?
C226 C221 C222 118.7(3) . . ?
C226 C221 P2 122.9(3) . . ?
C222 C221 P2 118.1(3) . . ?
C223 C222 C221 120.9(4) . . ?
C223 C222 H222 119.6 . . ?
C221 C222 H222 119.6 . . ?
C222 C223 C224 120.0(4) . . ?
C222 C223 H223 120.0 . . ?
C224 C223 H223 120.0 . . ?
C225 C224 C223 119.9(4) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 120.8(4) . . ?
C224 C225 H225 119.6 . . ?
C226 C225 H225 119.6 . . ?
C221 C226 C225 119.7(4) . . ?
C221 C226 H226 120.2 . . ?
C225 C226 H226 120.2 . . ?
C236 C231 C232 118.0(3) . . ?
C236 C231 P2 121.1(3) . . ?
C232 C231 P2 120.6(3) . . ?
C233 C232 C231 121.1(4) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C234 C233 C232 120.0(4) . . ?
C234 C233 H233 120.0 . . ?
C232 C233 H233 120.0 . . ?
C233 C234 C235 120.0(4) . . ?
C233 C234 H234 120.0 . . ?
C235 C234 H234 120.0 . . ?
C234 C235 C236 120.2(4) . . ?
C234 C235 H235 119.9 . . ?
C236 C235 H235 119.9 . . ?
C235 C236 C231 120.7(4) . . ?
C235 C236 H236 119.7 . . ?
C231 C236 H236 119.7 . . ?
C312 C311 P3 114.3(2) . . ?
C312 C311 H31A 108.7 . . ?
P3 C311 H31A 108.7 . . ?
C312 C311 H31B 108.7 . . ?
P3 C311 H31B 108.7 . . ?
H31A C311 H31B 107.6 . . ?
C313 C312 C311 112.6(3) . . ?
C313 C312 H31C 109.1 . . ?
C311 C312 H31C 109.1 . . ?
C313 C312 H31D 109.1 . . ?
C311 C312 H31D 109.1 . . ?
H31C C312 H31D 107.8 . . ?
O312 C313 O311 124.2(4) . . ?
O312 C313 C312 118.5(3) . . ?
O311 C313 C312 117.3(3) . . ?
O312 C313 Na2 71.3(2) . 1_646 ?
O311 C313 Na2 53.5(2) . 1_646 ?
C312 C313 Na2 167.5(3) . 1_646 ?
C326 C321 C322 118.8(3) . . ?
C326 C321 P3 120.7(3) . . ?
C322 C321 P3 120.4(3) . . ?
C323 C322 C321 120.0(4) . . ?
C323 C322 H322 120.0 . . ?
C321 C322 H322 120.0 . . ?
C324 C323 C322 120.2(4) . . ?
C324 C323 H323 119.9 . . ?
C322 C323 H323 119.9 . . ?
C323 C324 C325 120.4(4) . . ?
C323 C324 H324 119.8 . . ?
C325 C324 H324 119.8 . . ?
C324 C325 C326 119.8(4) . . ?
C324 C325 H325 120.1 . . ?
C326 C325 H325 120.1 . . ?
C321 C326 C325 120.7(4) . . ?
C321 C326 H326 119.6 . . ?
C325 C326 H326 119.6 . . ?
C332 C331 C336 118.4(3) . . ?
C332 C331 P3 121.9(2) . . ?
C336 C331 P3 119.7(3) . . ?
C333 C332 C331 120.1(3) . . ?
C333 C332 H332 119.9 . . ?
C331 C332 H332 119.9 . . ?
C334 C333 C332 120.8(3) . . ?
C334 C333 H333 119.6 . . ?
C332 C333 H333 119.6 . . ?
C333 C334 C335 119.9(3) . . ?
C333 C334 H334 120.0 . . ?
C335 C334 H334 120.0 . . ?
C334 C335 C336 119.6(3) . . ?
C334 C335 H335 120.2 . . ?
C336 C335 H335 120.2 . . ?
C335 C336 C331 121.1(3) . . ?
C335 C336 H336 119.5 . . ?
C331 C336 H336 119.5 . . ?

_refine_diff_density_max         1.631
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.139



_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
####################################################################### 
# 
# 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_juc485
_database_code_depnum_ccdc_archive 'CCDC 1876334'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C90 H84 Na4 O12 P6 Re6 S8, 4(H2 O)'
_chemical_formula_sum            'C90 H92 Na4 O16 P6 Re6 S8'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         3081.09

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9958(3)
_cell_length_b                   14.5841(3)
_cell_length_c                   14.8362(4)
_cell_angle_alpha                61.351(1)
_cell_angle_beta                 78.554(1)
_cell_angle_gamma                63.323(1)
_cell_volume                     2374.12(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.60
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   0.6278
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.977
_shelx_estimated_absorpt_T_min   0.298
_shelx_estimated_absorpt_T_max   0.503

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            20301
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9667
_reflns_number_gt                8955
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+0.3298P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9667
_refine_ls_number_parameters     603
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0464
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.35577(2) 0.07389(2) 0.51763(2) 0.00614(4) Uani 1 1 d . . . . .
Re2 Re 0.49580(2) 0.13108(2) 0.38461(2) 0.00598(4) Uani 1 1 d . . . . .
Re3 Re 0.53156(2) 0.04893(2) 0.58000(2) 0.00615(4) Uani 1 1 d . . . . .
S1 S 0.33443(6) 0.14408(6) 0.33639(6) 0.00892(14) Uani 1 1 d . . . . .
S2 S 0.65855(6) 0.09734(6) 0.45043(6) 0.00928(15) Uani 1 1 d . . . . .
S3 S 0.40116(6) -0.00957(6) 0.69584(6) 0.00933(15) Uani 1 1 d . . . . .
S4 S 0.39278(6) 0.23355(6) 0.48353(6) 0.00908(15) Uani 1 1 d . . . . .
P1 P 0.16275(6) 0.18337(6) 0.53744(6) 0.01033(16) Uani 1 1 d . . . . .
P2 P 0.47961(6) 0.30527(6) 0.22138(6) 0.00938(15) Uani 1 1 d . . . . .
P3 P 0.55234(6) 0.12538(6) 0.68987(6) 0.00947(15) Uani 1 1 d . . . . .
Na1 Na 0.14437(10) 0.87413(11) 0.08739(11) 0.0228(3) Uani 1 1 d . . . . .
Na2 Na 0.00178(10) 0.83424(11) -0.00041(11) 0.0231(3) Uani 1 1 d . . . . .
O1W O 0.1107(3) 0.5157(3) 0.0355(3) 0.0539(9) Uani 1 1 d D . . . .
O2W O 0.0209(3) 0.3596(3) 0.1481(3) 0.0490(8) Uani 1 1 d D . . . .
O111 O 0.1054(2) -0.0592(2) 0.9181(2) 0.0369(7) Uani 1 1 d . . . . .
O112 O 0.0239(2) 0.1303(2) 0.8558(2) 0.0300(6) Uani 1 1 d . . . . .
O211 O 0.2613(2) 0.6890(2) 0.1368(2) 0.0304(6) Uani 1 1 d . . . . .
O212 O 0.14998(19) 0.6690(2) 0.0663(2) 0.0297(6) Uani 1 1 d . . . . .
O311 O 0.9051(2) -0.1706(2) 0.8935(3) 0.0583(10) Uani 1 1 d . . . . .
O312 O 0.8247(2) -0.0033(2) 0.8970(2) 0.0309(6) Uani 1 1 d . . . . .
C111 C 0.1297(3) 0.1673(3) 0.6677(2) 0.0174(7) Uani 1 1 d . . . . .
H11A H 0.181137 0.180612 0.691896 0.021 Uiso 1 1 calc R U . . .
H11B H 0.057504 0.226800 0.666714 0.021 Uiso 1 1 calc R U . . .
C112 C 0.1316(3) 0.0498(3) 0.7437(3) 0.0230(8) Uani 1 1 d . . . . .
H11C H 0.091842 0.030082 0.712417 0.028 Uiso 1 1 calc R U . . .
H11D H 0.206672 -0.007730 0.754511 0.028 Uiso 1 1 calc R U . . .
C113 C 0.0845(3) 0.0400(3) 0.8474(3) 0.0212(7) Uani 1 1 d . . . . .
C121 C 0.0632(2) 0.1586(3) 0.5006(3) 0.0164(7) Uani 1 1 d . . . . .
C122 C -0.0393(3) 0.1883(3) 0.5391(3) 0.0271(8) Uani 1 1 d . . . . .
H122 H -0.055419 0.213024 0.591144 0.033 Uiso 1 1 calc R U . . .
C123 C -0.1183(3) 0.1819(3) 0.5017(4) 0.0357(10) Uani 1 1 d . . . . .
H123 H -0.187741 0.200065 0.529819 0.043 Uiso 1 1 calc R U . . .
C124 C -0.0970(3) 0.1497(3) 0.4247(3) 0.0353(10) Uani 1 1 d . . . . .
H124 H -0.152143 0.147660 0.398205 0.042 Uiso 1 1 calc R U . . .
C125 C 0.0041(3) 0.1202(3) 0.3856(3) 0.0301(9) Uani 1 1 d . . . . .
H125 H 0.018496 0.098813 0.331469 0.036 Uiso 1 1 calc R U . . .
C126 C 0.0849(3) 0.1217(3) 0.4247(3) 0.0210(7) Uani 1 1 d . . . . .
H126 H 0.155458 0.097395 0.399958 0.025 Uiso 1 1 calc R U . . .
C131 C 0.1253(2) 0.3363(3) 0.4552(3) 0.0142(6) Uani 1 1 d . . . . .
C132 C 0.0897(3) 0.3851(3) 0.3551(3) 0.0216(7) Uani 1 1 d . . . . .
H132 H 0.078335 0.340478 0.331603 0.026 Uiso 1 1 calc R U . . .
C133 C 0.0704(3) 0.4993(3) 0.2888(3) 0.0300(9) Uani 1 1 d . . . . .
H133 H 0.046581 0.532150 0.220105 0.036 Uiso 1 1 calc R U . . .
C134 C 0.0858(3) 0.5641(3) 0.3228(3) 0.0306(9) Uani 1 1 d . . . . .
H134 H 0.073354 0.641646 0.277318 0.037 Uiso 1 1 calc R U . . .
C135 C 0.1191(3) 0.5175(3) 0.4227(3) 0.0277(9) Uani 1 1 d . . . . .
H135 H 0.128394 0.563616 0.445697 0.033 Uiso 1 1 calc R U . . .
C136 C 0.1395(2) 0.4030(3) 0.4907(3) 0.0193(7) Uani 1 1 d . . . . .
H136 H 0.162480 0.371113 0.559488 0.023 Uiso 1 1 calc R U . . .
C211 C 0.3559(2) 0.4301(2) 0.2088(2) 0.0145(6) Uani 1 1 d . . . . .
H21A H 0.295769 0.406272 0.230092 0.017 Uiso 1 1 calc R U . . .
H21B H 0.359782 0.457936 0.256503 0.017 Uiso 1 1 calc R U . . .
C212 C 0.3313(3) 0.5300(3) 0.0997(3) 0.0187(7) Uani 1 1 d . . . . .
H21C H 0.396119 0.544751 0.072159 0.022 Uiso 1 1 calc R U . . .
H21D H 0.311414 0.508833 0.054211 0.022 Uiso 1 1 calc R U . . .
C213 C 0.2402(3) 0.6384(3) 0.1003(3) 0.0192(7) Uani 1 1 d . . . . .
C221 C 0.4731(3) 0.2808(2) 0.1136(2) 0.0139(6) Uani 1 1 d . . . . .
C222 C 0.3748(3) 0.2910(3) 0.0916(3) 0.0194(7) Uani 1 1 d . . . . .
H222 H 0.312863 0.318426 0.127394 0.023 Uiso 1 1 calc R U . . .
C223 C 0.3672(3) 0.2612(3) 0.0180(3) 0.0277(8) Uani 1 1 d . . . . .
H223 H 0.300382 0.268391 0.003501 0.033 Uiso 1 1 calc R U . . .
C224 C 0.4570(3) 0.2214(3) -0.0338(3) 0.0311(9) Uani 1 1 d . . . . .
H224 H 0.452086 0.199512 -0.082985 0.037 Uiso 1 1 calc R U . . .
C225 C 0.5536(3) 0.2130(3) -0.0149(3) 0.0299(9) Uani 1 1 d . . . . .
H225 H 0.614500 0.187264 -0.052466 0.036 Uiso 1 1 calc R U . . .
C226 C 0.5628(3) 0.2419(3) 0.0586(3) 0.0210(7) Uani 1 1 d . . . . .
H226 H 0.630007 0.235272 0.071605 0.025 Uiso 1 1 calc R U . . .
C231 C 0.5875(3) 0.3491(3) 0.2021(2) 0.0152(7) Uani 1 1 d . . . . .
C232 C 0.6926(3) 0.2753(3) 0.1982(3) 0.0205(7) Uani 1 1 d . . . . .
H232 H 0.707336 0.203089 0.202556 0.025 Uiso 1 1 calc R U . . .
C233 C 0.7761(3) 0.3055(3) 0.1881(3) 0.0296(9) Uani 1 1 d . . . . .
H233 H 0.847045 0.256297 0.181052 0.036 Uiso 1 1 calc R U . . .
C234 C 0.7567(3) 0.4072(4) 0.1882(3) 0.0349(9) Uani 1 1 d . . . . .
H234 H 0.814327 0.426811 0.183448 0.042 Uiso 1 1 calc R U . . .
C235 C 0.6538(3) 0.4795(3) 0.1951(3) 0.0321(9) Uani 1 1 d . . . . .
H235 H 0.640583 0.548710 0.196319 0.038 Uiso 1 1 calc R U . . .
C236 C 0.5679(3) 0.4525(3) 0.2004(3) 0.0214(7) Uani 1 1 d . . . . .
H236 H 0.496658 0.504486 0.202686 0.026 Uiso 1 1 calc R U . . .
C311 C 0.6424(2) 0.0198(3) 0.8011(2) 0.0155(7) Uani 1 1 d . . . . .
H31A H 0.632896 0.054909 0.846975 0.019 Uiso 1 1 calc R U . . .
H31B H 0.621663 -0.045606 0.839602 0.019 Uiso 1 1 calc R U . . .
C312 C 0.7613(2) -0.0260(3) 0.7746(3) 0.0204(7) Uani 1 1 d . . . . .
H31C H 0.777704 -0.088969 0.757003 0.024 Uiso 1 1 calc R U . . .
H31D H 0.774917 0.036057 0.713170 0.024 Uiso 1 1 calc R U . . .
C313 C 0.8358(3) -0.0699(3) 0.8616(3) 0.0232(8) Uani 1 1 d . . . . .
C321 C 0.4236(2) 0.1819(3) 0.7466(2) 0.0125(6) Uani 1 1 d . . . . .
C322 C 0.3883(3) 0.1084(3) 0.8325(2) 0.0176(7) Uani 1 1 d . . . . .
H322 H 0.432348 0.028583 0.863939 0.021 Uiso 1 1 calc R U . . .
C323 C 0.2891(3) 0.1513(3) 0.8723(3) 0.0271(8) Uani 1 1 d . . . . .
H323 H 0.265331 0.100614 0.930898 0.033 Uiso 1 1 calc R U . . .
C324 C 0.2246(3) 0.2668(3) 0.8275(3) 0.0308(9) Uani 1 1 d . . . . .
H324 H 0.156653 0.295551 0.855391 0.037 Uiso 1 1 calc R U . . .
C325 C 0.2584(3) 0.3411(3) 0.7422(3) 0.0285(9) Uani 1 1 d . . . . .
H325 H 0.213654 0.420754 0.711226 0.034 Uiso 1 1 calc R U . . .
C326 C 0.3582(3) 0.2989(3) 0.7014(3) 0.0191(7) Uani 1 1 d . . . . .
H326 H 0.381637 0.350001 0.642817 0.023 Uiso 1 1 calc R U . . .
C331 C 0.5944(2) 0.2436(2) 0.6286(2) 0.0113(6) Uani 1 1 d . . . . .
C332 C 0.5856(2) 0.3118(2) 0.5233(2) 0.0141(6) Uani 1 1 d . . . . .
H332 H 0.557824 0.296961 0.480639 0.017 Uiso 1 1 calc R U . . .
C333 C 0.6172(3) 0.4019(3) 0.4796(3) 0.0214(7) Uani 1 1 d . . . . .
H333 H 0.610424 0.448737 0.407488 0.026 Uiso 1 1 calc R U . . .
C334 C 0.6584(3) 0.4235(3) 0.5410(3) 0.0244(8) Uani 1 1 d . . . . .
H334 H 0.680954 0.484337 0.510777 0.029 Uiso 1 1 calc R U . . .
C335 C 0.6671(3) 0.3569(3) 0.6461(3) 0.0267(8) Uani 1 1 d . . . . .
H335 H 0.694644 0.372502 0.688272 0.032 Uiso 1 1 calc R U . . .
C336 C 0.6354(3) 0.2676(3) 0.6897(3) 0.0211(7) Uani 1 1 d . . . . .
H336 H 0.641533 0.221879 0.762053 0.025 Uiso 1 1 calc R U . . .
H21W H 0.062(4) 0.406(4) 0.115(4) 0.10(2) Uiso 1 1 d D . . . .
H11W H 0.063(8) 0.554(6) -0.024(5) 0.40(8) Uiso 1 1 d D . . . .
H22W H 0.055(5) 0.292(4) 0.136(6) 0.18(4) Uiso 1 1 d D . . . .
H12W H 0.114(6) 0.572(5) 0.051(6) 0.18(4) Uiso 1 1 d 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 S3 2.4004(7) . ?
Re1 S1 2.4026(7) . ?
Re1 S2 2.4038(7) 2_656 ?
Re1 S4 2.4074(7) . ?
Re1 P1 2.4890(7) . ?
Re1 Re2 2.60495(16) . ?
Re1 Re2 2.61101(17) 2_656 ?
Re1 Re3 2.61121(17) . ?
Re1 Re3 2.61506(15) 2_656 ?
Re2 S3 2.3864(7) 2_656 ?
Re2 S1 2.4033(7) . ?
Re2 S4 2.4072(7) . ?
Re2 S2 2.4082(7) . ?
Re2 P2 2.4842(8) . ?
Re2 Re3 2.60702(18) . ?
Re2 Re3 2.61069(16) 2_656 ?
Re3 S3 2.3999(7) . ?
Re3 S4 2.4048(7) . ?
Re3 S1 2.4114(7) 2_656 ?
Re3 S2 2.4129(7) . ?
Re3 P3 2.4913(7) . ?
P1 C111 1.820(3) . ?
P1 C121 1.821(3) . ?
P1 C131 1.826(3) . ?
P2 C231 1.815(3) . ?
P2 C211 1.822(3) . ?
P2 C221 1.824(3) . ?
P3 C311 1.824(3) . ?
P3 C331 1.827(3) . ?
P3 C321 1.834(3) . ?
Na1 O312 2.231(2) 2_666 ?
Na1 O211 2.262(3) . ?
Na1 O111 2.297(3) 1_564 ?
Na1 O112 2.357(3) 2_566 ?
Na1 Na2 2.9697(18) . ?
Na1 C213 2.997(3) . ?
Na1 C113 3.016(4) 2_566 ?
Na1 Na2 3.4514(18) 2_575 ?
Na2 O212 2.265(3) . ?
Na2 O311 2.314(3) 1_464 ?
Na2 O111 2.347(3) 1_564 ?
Na2 O112 2.366(3) 2_566 ?
Na2 O312 2.615(3) 1_464 ?
Na2 C313 2.787(4) 1_464 ?
O1W H11W 0.978(9) . ?
O1W H12W 0.965(10) . ?
O2W H21W 0.974(10) . ?
O2W H22W 0.975(10) . ?
O111 C113 1.251(4) . ?
O112 C113 1.257(4) . ?
O211 C213 1.251(4) . ?
O212 C213 1.257(4) . ?
O311 C313 1.248(4) . ?
O312 C313 1.251(4) . ?
C111 C112 1.526(4) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.514(5) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C121 C122 1.388(4) . ?
C121 C126 1.396(5) . ?
C122 C123 1.387(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.367(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.376(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.382(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.387(5) . ?
C131 C136 1.402(4) . ?
C132 C133 1.395(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.370(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.378(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.399(5) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C211 C212 1.539(4) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.525(4) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C221 C226 1.401(4) . ?
C221 C222 1.403(5) . ?
C222 C223 1.391(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.377(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.375(5) . ?
C224 H224 0.9500 . ?
C225 C226 1.389(5) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.389(4) . ?
C231 C236 1.394(4) . ?
C232 C233 1.382(5) . ?
C232 H232 0.9500 . ?
C233 C234 1.383(5) . ?
C233 H233 0.9500 . ?
C234 C235 1.370(5) . ?
C234 H234 0.9500 . ?
C235 C236 1.402(5) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C311 C312 1.539(4) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C312 C313 1.519(4) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C321 C322 1.391(4) . ?
C321 C326 1.394(4) . ?
C322 C323 1.385(4) . ?
C322 H322 0.9500 . ?
C323 C324 1.376(5) . ?
C323 H323 0.9500 . ?
C324 C325 1.381(6) . ?
C324 H324 0.9500 . ?
C325 C326 1.395(5) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.386(4) . ?
C331 C336 1.404(4) . ?
C332 C333 1.391(4) . ?
C332 H332 0.9500 . ?
C333 C334 1.380(5) . ?
C333 H333 0.9500 . ?
C334 C335 1.381(5) . ?
C334 H334 0.9500 . ?
C335 C336 1.381(4) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?

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
S3 Re1 S1 172.58(2) . . ?
S3 Re1 S2 89.25(2) . 2_656 ?
S1 Re1 S2 89.97(2) . 2_656 ?
S3 Re1 S4 90.07(2) . . ?
S1 Re1 S4 89.82(2) . . ?
S2 Re1 S4 173.12(2) 2_656 . ?
S3 Re1 P1 94.60(3) . . ?
S1 Re1 P1 92.83(2) . . ?
S2 Re1 P1 96.49(2) 2_656 . ?
S4 Re1 P1 90.39(2) . . ?
S3 Re1 Re2 116.938(17) . . ?
S1 Re1 Re2 57.190(17) . . ?
S2 Re1 Re2 117.259(17) 2_656 . ?
S4 Re1 Re2 57.242(17) . . ?
P1 Re1 Re2 132.381(19) . . ?
S3 Re1 Re2 56.687(16) . 2_656 ?
S1 Re1 Re2 117.057(16) . 2_656 ?
S2 Re1 Re2 57.220(18) 2_656 2_656 ?
S4 Re1 Re2 117.036(17) . 2_656 ?
P1 Re1 Re2 137.755(19) . 2_656 ?
Re2 Re1 Re2 89.812(6) . 2_656 ?
S3 Re1 Re3 57.037(17) . . ?
S1 Re1 Re3 117.127(17) . . ?
S2 Re1 Re3 117.182(18) 2_656 . ?
S4 Re1 Re3 57.090(17) . . ?
P1 Re1 Re3 133.163(18) . . ?
Re2 Re1 Re3 59.973(5) . . ?
Re2 Re1 Re3 59.991(4) 2_656 . ?
S3 Re1 Re3 116.500(16) . 2_656 ?
S1 Re1 Re3 57.257(16) . 2_656 ?
S2 Re1 Re3 57.285(17) 2_656 2_656 ?
S4 Re1 Re3 117.216(17) . 2_656 ?
P1 Re1 Re3 136.679(18) . 2_656 ?
Re2 Re1 Re3 60.017(4) . 2_656 ?
Re2 Re1 Re3 59.847(5) 2_656 2_656 ?
Re3 Re1 Re3 90.039(5) . 2_656 ?
S3 Re2 S1 89.90(2) 2_656 . ?
S3 Re2 S4 173.29(2) 2_656 . ?
S1 Re2 S4 89.81(2) . . ?
S3 Re2 S2 89.48(2) 2_656 . ?
S1 Re2 S2 173.22(2) . . ?
S4 Re2 S2 90.02(2) . . ?
S3 Re2 P2 91.44(2) 2_656 . ?
S1 Re2 P2 88.50(3) . . ?
S4 Re2 P2 95.26(2) . . ?
S2 Re2 P2 98.27(3) . . ?
S3 Re2 Re1 117.341(17) 2_656 . ?
S1 Re2 Re1 57.166(18) . . ?
S4 Re2 Re1 57.248(17) . . ?
S2 Re2 Re1 117.434(18) . . ?
P2 Re2 Re1 132.586(18) . . ?
S3 Re2 Re3 117.321(18) 2_656 . ?
S1 Re2 Re3 117.263(18) . . ?
S4 Re2 Re3 57.151(18) . . ?
S2 Re2 Re3 57.352(18) . . ?
P2 Re2 Re3 139.619(18) . . ?
Re1 Re2 Re3 60.133(4) . . ?
S3 Re2 Re3 57.194(17) 2_656 2_656 ?
S1 Re2 Re3 57.312(17) . 2_656 ?
S4 Re2 Re3 117.388(17) . 2_656 ?
S2 Re2 Re3 117.037(17) . 2_656 ?
P2 Re2 Re3 130.079(18) . 2_656 ?
Re1 Re2 Re3 60.184(4) . 2_656 ?
Re3 Re2 Re3 90.227(5) . 2_656 ?
S3 Re2 Re1 57.201(18) 2_656 2_656 ?
S1 Re2 Re1 117.278(17) . 2_656 ?
S4 Re2 Re1 117.266(18) . 2_656 ?
S2 Re2 Re1 57.058(17) . 2_656 ?
P2 Re2 Re1 136.822(18) . 2_656 ?
Re1 Re2 Re1 90.188(5) . 2_656 ?
Re3 Re2 Re1 60.154(4) . 2_656 ?
Re3 Re2 Re1 60.008(4) 2_656 2_656 ?
S3 Re3 S4 90.14(2) . . ?
S3 Re3 S1 89.39(2) . 2_656 ?
S4 Re3 S1 172.84(2) . 2_656 ?
S3 Re3 S2 172.31(2) . . ?
S4 Re3 S2 89.97(2) . . ?
S1 Re3 S2 89.55(2) 2_656 . ?
S3 Re3 P3 89.47(2) . . ?
S4 Re3 P3 88.93(2) . . ?
S1 Re3 P3 98.21(2) 2_656 . ?
S2 Re3 P3 98.22(2) . . ?
S3 Re3 Re2 116.877(18) . . ?
S4 Re3 Re2 57.241(17) . . ?
S1 Re3 Re2 116.889(17) 2_656 . ?
S2 Re3 Re2 57.179(18) . . ?
P3 Re3 Re2 134.742(18) . . ?
S3 Re3 Re2 56.695(16) . 2_656 ?
S4 Re3 Re2 117.142(17) . 2_656 ?
S1 Re3 Re2 57.016(17) 2_656 2_656 ?
S2 Re3 Re2 116.705(16) . 2_656 ?
P3 Re3 Re2 134.783(19) . 2_656 ?
Re2 Re3 Re2 89.773(5) . 2_656 ?
S3 Re3 Re1 57.055(18) . . ?
S4 Re3 Re1 57.186(17) . . ?
S1 Re3 Re1 116.975(17) 2_656 . ?
S2 Re3 Re1 117.023(18) . . ?
P3 Re3 Re1 128.634(18) . . ?
Re2 Re3 Re1 59.894(4) . . ?
Re2 Re3 Re1 60.001(4) 2_656 . ?
S3 Re3 Re1 116.457(16) . 2_656 ?
S4 Re3 Re1 117.201(17) . 2_656 ?
S1 Re3 Re1 56.937(17) 2_656 2_656 ?
S2 Re3 Re1 56.950(16) . 2_656 ?
P3 Re3 Re1 141.406(18) . 2_656 ?
Re2 Re3 Re1 59.999(5) . 2_656 ?
Re2 Re3 Re1 59.798(5) 2_656 2_656 ?
Re1 Re3 Re1 89.961(5) . 2_656 ?
Re1 S1 Re2 65.645(19) . . ?
Re1 S1 Re3 65.807(19) . 2_656 ?
Re2 S1 Re3 65.673(19) . 2_656 ?
Re1 S2 Re2 65.722(18) 2_656 . ?
Re1 S2 Re3 65.765(19) 2_656 . ?
Re2 S2 Re3 65.470(18) . . ?
Re2 S3 Re3 66.111(18) 2_656 . ?
Re2 S3 Re1 66.111(19) 2_656 . ?
Re3 S3 Re1 65.907(19) . . ?
Re3 S4 Re2 65.609(17) . . ?
Re3 S4 Re1 65.725(18) . . ?
Re2 S4 Re1 65.510(17) . . ?
C111 P1 C121 105.09(15) . . ?
C111 P1 C131 106.25(14) . . ?
C121 P1 C131 102.12(15) . . ?
C111 P1 Re1 113.14(11) . . ?
C121 P1 Re1 119.18(10) . . ?
C131 P1 Re1 109.84(10) . . ?
C231 P2 C211 106.25(14) . . ?
C231 P2 C221 109.28(14) . . ?
C211 P2 C221 103.93(14) . . ?
C231 P2 Re2 113.92(11) . . ?
C211 P2 Re2 113.57(10) . . ?
C221 P2 Re2 109.36(10) . . ?
C311 P3 C331 104.69(14) . . ?
C311 P3 C321 103.61(14) . . ?
C331 P3 C321 104.18(13) . . ?
C311 P3 Re3 115.42(10) . . ?
C331 P3 Re3 117.87(10) . . ?
C321 P3 Re3 109.60(9) . . ?
O312 Na1 O211 124.36(11) 2_666 . ?
O312 Na1 O111 108.88(11) 2_666 1_564 ?
O211 Na1 O111 104.31(10) . 1_564 ?
O312 Na1 O112 115.07(10) 2_666 2_566 ?
O211 Na1 O112 105.66(10) . 2_566 ?
O111 Na1 O112 93.78(11) 1_564 2_566 ?
O312 Na1 Na2 146.19(9) 2_666 . ?
O211 Na1 Na2 89.06(8) . . ?
O111 Na1 Na2 50.99(7) 1_564 . ?
O112 Na1 Na2 51.16(7) 2_566 . ?
O312 Na1 C213 145.55(11) 2_666 . ?
O211 Na1 C213 22.42(9) . . ?
O111 Na1 C213 86.58(10) 1_564 . ?
O112 Na1 C213 93.59(10) 2_566 . ?
Na2 Na1 C213 67.03(8) . . ?
O312 Na1 C113 92.72(10) 2_666 2_566 ?
O211 Na1 C113 126.69(10) . 2_566 ?
O111 Na1 C113 96.11(10) 1_564 2_566 ?
O112 Na1 C113 23.16(8) 2_566 2_566 ?
Na2 Na1 C113 66.92(7) . 2_566 ?
C213 Na1 C113 116.71(10) . 2_566 ?
O312 Na1 Na2 49.25(7) 2_666 2_575 ?
O211 Na1 Na2 171.64(9) . 2_575 ?
O111 Na1 Na2 75.43(8) 1_564 2_575 ?
O112 Na1 Na2 82.66(7) 2_566 2_575 ?
Na2 Na1 Na2 96.97(5) . 2_575 ?
C213 Na1 Na2 161.28(8) . 2_575 ?
C113 Na1 Na2 61.37(7) 2_566 2_575 ?
O212 Na2 O311 111.56(10) . 1_464 ?
O212 Na2 O111 91.45(11) . 1_564 ?
O311 Na2 O111 116.49(13) 1_464 1_564 ?
O212 Na2 O112 94.48(10) . 2_566 ?
O311 Na2 O112 139.45(13) 1_464 2_566 ?
O111 Na2 O112 92.29(10) 1_564 2_566 ?
O212 Na2 O312 164.23(10) . 1_464 ?
O311 Na2 O312 52.69(8) 1_464 1_464 ?
O111 Na2 O312 95.69(10) 1_564 1_464 ?
O112 Na2 O312 99.25(9) 2_566 1_464 ?
O212 Na2 C313 137.70(10) . 1_464 ?
O311 Na2 C313 26.28(9) 1_464 1_464 ?
O111 Na2 C313 105.97(11) 1_564 1_464 ?
O112 Na2 C313 122.20(11) 2_566 1_464 ?
O312 Na2 C313 26.54(8) 1_464 1_464 ?
O212 Na2 Na1 71.73(8) . . ?
O311 Na2 Na1 166.00(12) 1_464 . ?
O111 Na2 Na1 49.52(8) 1_564 . ?
O112 Na2 Na1 50.92(7) 2_566 . ?
O312 Na2 Na1 123.29(7) 1_464 . ?
C313 Na2 Na1 147.14(9) 1_464 . ?
O212 Na2 Na1 153.91(8) . 2_575 ?
O311 Na2 Na1 91.45(8) 1_464 2_575 ?
O111 Na2 Na1 66.43(8) 1_564 2_575 ?
O112 Na2 Na1 73.76(7) 2_566 2_575 ?
O312 Na2 Na1 40.28(6) 1_464 2_575 ?
C313 Na2 Na1 65.39(8) 1_464 2_575 ?
Na1 Na2 Na1 83.03(5) . 2_575 ?
H11W O1W H12W 110.3(15) . . ?
H21W O2W H22W 109.3(15) . . ?
C113 O111 Na1 127.5(2) . 1_546 ?
C113 O111 Na2 132.3(2) . 1_546 ?
Na1 O111 Na2 79.49(9) 1_546 1_546 ?
C113 O112 Na1 109.3(2) . 2_566 ?
C113 O112 Na2 128.7(2) . 2_566 ?
Na1 O112 Na2 77.92(8) 2_566 2_566 ?
C213 O211 Na1 114.0(2) . . ?
C213 O212 Na2 136.7(2) . . ?
C313 O311 Na2 98.5(2) . 1_646 ?
C313 O312 Na1 156.6(3) . 2_666 ?
C313 O312 Na2 84.4(2) . 1_646 ?
Na1 O312 Na2 90.47(9) 2_666 1_646 ?
C112 C111 P1 113.6(2) . . ?
C112 C111 H11A 108.8 . . ?
P1 C111 H11A 108.8 . . ?
C112 C111 H11B 108.8 . . ?
P1 C111 H11B 108.8 . . ?
H11A C111 H11B 107.7 . . ?
C113 C112 C111 115.2(3) . . ?
C113 C112 H11C 108.5 . . ?
C111 C112 H11C 108.5 . . ?
C113 C112 H11D 108.5 . . ?
C111 C112 H11D 108.5 . . ?
H11C C112 H11D 107.5 . . ?
O111 C113 O112 124.5(3) . . ?
O111 C113 C112 116.6(3) . . ?
O112 C113 C112 118.7(3) . . ?
O111 C113 Na1 92.1(2) . 2_566 ?
O112 C113 Na1 47.55(16) . 2_566 ?
C112 C113 Na1 131.2(2) . 2_566 ?
C122 C121 C126 118.8(3) . . ?
C122 C121 P1 120.4(3) . . ?
C126 C121 P1 120.5(2) . . ?
C123 C122 C121 120.1(3) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C124 C123 C122 120.5(3) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C123 C124 C125 120.0(3) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 120.2(4) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 C121 120.2(3) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
C132 C131 C136 119.8(3) . . ?
C132 C131 P1 119.9(2) . . ?
C136 C131 P1 120.1(3) . . ?
C131 C132 C133 120.3(3) . . ?
C131 C132 H132 119.8 . . ?
C133 C132 H132 119.8 . . ?
C134 C133 C132 119.9(4) . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C134 C135 120.4(3) . . ?
C133 C134 H134 119.8 . . ?
C135 C134 H134 119.8 . . ?
C134 C135 C136 120.9(3) . . ?
C134 C135 H135 119.6 . . ?
C136 C135 H135 119.6 . . ?
C135 C136 C131 118.7(3) . . ?
C135 C136 H136 120.7 . . ?
C131 C136 H136 120.7 . . ?
C212 C211 P2 114.5(2) . . ?
C212 C211 H21A 108.6 . . ?
P2 C211 H21A 108.6 . . ?
C212 C211 H21B 108.6 . . ?
P2 C211 H21B 108.6 . . ?
H21A C211 H21B 107.6 . . ?
C213 C212 C211 110.9(3) . . ?
C213 C212 H21C 109.5 . . ?
C211 C212 H21C 109.5 . . ?
C213 C212 H21D 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 108.0 . . ?
O211 C213 O212 125.1(3) . . ?
O211 C213 C212 116.8(3) . . ?
O212 C213 C212 118.1(3) . . ?
O211 C213 Na1 43.60(16) . . ?
O212 C213 Na1 83.66(19) . . ?
C212 C213 Na1 155.0(2) . . ?
C226 C221 C222 118.5(3) . . ?
C226 C221 P2 123.4(3) . . ?
C222 C221 P2 117.8(2) . . ?
C223 C222 C221 120.6(3) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C224 C223 C222 119.7(3) . . ?
C224 C223 H223 120.2 . . ?
C222 C223 H223 120.2 . . ?
C225 C224 C223 120.6(3) . . ?
C225 C224 H224 119.7 . . ?
C223 C224 H224 119.7 . . ?
C224 C225 C226 120.5(3) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C225 C226 C221 120.0(3) . . ?
C225 C226 H226 120.0 . . ?
C221 C226 H226 120.0 . . ?
C232 C231 C236 118.7(3) . . ?
C232 C231 P2 120.3(2) . . ?
C236 C231 P2 120.8(2) . . ?
C233 C232 C231 121.0(3) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C232 C233 C234 120.2(3) . . ?
C232 C233 H233 119.9 . . ?
C234 C233 H233 119.9 . . ?
C235 C234 C233 119.6(3) . . ?
C235 C234 H234 120.2 . . ?
C233 C234 H234 120.2 . . ?
C234 C235 C236 120.8(3) . . ?
C234 C235 H235 119.6 . . ?
C236 C235 H235 119.6 . . ?
C231 C236 C235 119.6(3) . . ?
C231 C236 H236 120.2 . . ?
C235 C236 H236 120.2 . . ?
C312 C311 P3 114.3(2) . . ?
C312 C311 H31A 108.7 . . ?
P3 C311 H31A 108.7 . . ?
C312 C311 H31B 108.7 . . ?
P3 C311 H31B 108.7 . . ?
H31A C311 H31B 107.6 . . ?
C313 C312 C311 113.1(3) . . ?
C313 C312 H31C 109.0 . . ?
C311 C312 H31C 109.0 . . ?
C313 C312 H31D 109.0 . . ?
C311 C312 H31D 109.0 . . ?
H31C C312 H31D 107.8 . . ?
O311 C313 O312 123.7(3) . . ?
O311 C313 C312 117.9(3) . . ?
O312 C313 C312 118.3(3) . . ?
O311 C313 Na2 55.19(19) . 1_646 ?
O312 C313 Na2 69.04(19) . 1_646 ?
C312 C313 Na2 169.6(2) . 1_646 ?
C322 C321 C326 119.3(3) . . ?
C322 C321 P3 120.6(2) . . ?
C326 C321 P3 120.1(2) . . ?
C323 C322 C321 120.2(3) . . ?
C323 C322 H322 119.9 . . ?
C321 C322 H322 119.9 . . ?
C324 C323 C322 120.5(3) . . ?
C324 C323 H323 119.8 . . ?
C322 C323 H323 119.8 . . ?
C323 C324 C325 120.1(3) . . ?
C323 C324 H324 119.9 . . ?
C325 C324 H324 119.9 . . ?
C324 C325 C326 120.0(3) . . ?
C324 C325 H325 120.0 . . ?
C326 C325 H325 120.0 . . ?
C321 C326 C325 120.0(3) . . ?
C321 C326 H326 120.0 . . ?
C325 C326 H326 120.0 . . ?
C332 C331 C336 118.6(3) . . ?
C332 C331 P3 122.1(2) . . ?
C336 C331 P3 119.3(2) . . ?
C331 C332 C333 120.4(3) . . ?
C331 C332 H332 119.8 . . ?
C333 C332 H332 119.8 . . ?
C334 C333 C332 120.1(3) . . ?
C334 C333 H333 119.9 . . ?
C332 C333 H333 119.9 . . ?
C333 C334 C335 120.3(3) . . ?
C333 C334 H334 119.8 . . ?
C335 C334 H334 119.8 . . ?
C336 C335 C334 119.7(3) . . ?
C336 C335 H335 120.1 . . ?
C334 C335 H335 120.1 . . ?
C335 C336 C331 120.8(3) . . ?
C335 C336 H336 119.6 . . ?
C331 C336 H336 119.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2W H21W O1W 0.974(10) 1.806(17) 2.764(4) 167(5) . yes
O1W H11W O2W 0.978(9) 1.916(9) 2.889(5) 173(7) 2_565 yes
O1W H12W O212 0.965(10) 1.83(2) 2.774(4) 167(7) . yes
O2W H22W O311 0.975(10) 1.839(16) 2.804(4) 170(6) 2_656 yes

_refine_diff_density_max         1.274
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.119


