# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_PL39_150K
_database_code_depnum_ccdc_archive 'CCDC 1824886'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT306_PL39_150K           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......    O35
RESPONSE: Hydrogen atoms of water molecules were not localized.
;

_vrf_PLAT430_PL39_150K           
;
PROBLEM: Short Inter D...A Contact O36   ..N1  2.84A
RESPONSE: N1 atom comes from a cyano group explaining the short interatomic
O36   ..N1 contact.
;

_vrf_PLAT910_PL39_150K           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25
RESPONSE: Due to beamstop influence on the measured intensity reflections at low
theta angle,
fcf reflections with resolution higher than 7 Angstrom where not considered.
;

_vrf_PLAT971_PL39_150K           
;
PROBLEM: Check Calcd Resid. Dens.  1.18A   From Re1              2.53 eA-3
RESPONSE: The non-ideal quality of the crystals of 1 resulted in
some chemically meaningless residual density peaks in proximity of heavy atoms.
These peaks are, however, very small in comparison with
corresponding heavy atom.
;

_vrf_PLAT972_PL39_150K           
;
PROBLEM:  Check Calcd Resid. Dens.  0.85A   From Re7             -2.52 eA-3
RESPONSE: The non-ideal quality of the crystals of 1 resulted in
some chemically meaningless residual density peaks in proximity of heavy atoms.
These peaks are, however, very small in comparison with
corresponding heavy atom.
;

#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
{[Cd(NH3)5]2[Cd(NH3)4]3[Re3Mo3Se8(CN)6]2}Â.5H2O
_chemical_formula_moiety         'C12 H66 Cd5 Mo6 N34 O5 Re6 Se16'
_chemical_formula_sum            'C12 H66 Cd5 Mo6 N34 O5 Re6 Se16'
_chemical_formula_weight         4285.18
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2664(8)
_cell_length_b                   17.7456(11)
_cell_length_c                   22.3759(14)
_cell_angle_alpha                85.142(4)
_cell_angle_beta                 86.718(4)
_cell_angle_gamma                88.258(4)
_cell_volume                     4053.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5693
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.15
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3824
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    18.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_T_max  0.481

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0662
_diffrn_reflns_av_uneti/neti     0.1354
_diffrn_reflns_number            31877
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.949
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.962
_reflns_number_total             17950
_reflns_number_gt                9447
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014_7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17950
_refine_ls_number_parameters     650
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.448
_refine_diff_density_min         -2.851
_refine_diff_density_rms         0.407

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Mo1 Mo 0.53481(9) 0.18015(5) 0.87168(4) 0.0179(3) Uani 0.380(5) 1 d . . P . .
Re1 Re 0.53481(9) 0.18015(5) 0.87168(4) 0.0179(3) Uani 0.620(5) 1 d . . P . .
Mo2 Mo 0.30013(10) 0.21442(5) 0.91730(4) 0.0157(3) Uani 0.556(5) 1 d . . P . .
Re2 Re 0.30013(10) 0.21442(5) 0.91730(4) 0.0157(3) Uani 0.444(5) 1 d . . P . .
Mo3 Mo 0.38783(10) 0.28130(5) 0.81092(4) 0.0176(4) Uani 0.563(5) 1 d . . P . .
Re3 Re 0.38783(10) 0.28130(5) 0.81092(4) 0.0176(4) Uani 0.437(5) 1 d . . P . .
Mo4 Mo 0.59943(9) 0.32409(5) 0.86316(4) 0.0167(3) Uani 0.511(5) 1 d . . P . .
Re4 Re 0.59943(9) 0.32409(5) 0.86316(4) 0.0167(3) Uani 0.489(5) 1 d . . P . .
Mo5 Mo 0.51109(9) 0.25709(5) 0.96867(4) 0.0155(3) Uani 0.532(5) 1 d . . P . .
Re5 Re 0.51109(9) 0.25709(5) 0.96867(4) 0.0155(3) Uani 0.468(5) 1 d . . P . .
Mo6 Mo 0.36364(9) 0.35764(5) 0.90765(4) 0.0150(3) Uani 0.461(5) 1 d . . P . .
Re6 Re 0.36364(9) 0.35764(5) 0.90765(4) 0.0150(3) Uani 0.539(5) 1 d . . P . .
Se1 Se 0.73521(17) 0.22419(10) 0.92112(8) 0.0231(4) Uani 1 1 d . . . . .
Se2 Se 0.44943(18) 0.11885(9) 0.97344(8) 0.0218(4) Uani 1 1 d . . . . .
Se3 Se 0.32836(18) 0.14271(10) 0.82318(8) 0.0219(4) Uani 1 1 d . . . . .
Se4 Se 0.61837(18) 0.24777(10) 0.77189(8) 0.0243(4) Uani 1 1 d . . . . .
Se5 Se 0.56818(17) 0.39623(9) 0.95653(8) 0.0191(4) Uani 1 1 d . . . . .
Se6 Se 0.28295(17) 0.29249(9) 1.00776(8) 0.0180(4) Uani 1 1 d . . . . .
Se7 Se 0.16418(17) 0.31253(9) 0.85800(8) 0.0192(4) Uani 1 1 d . . . . .
Se8 Se 0.45011(18) 0.41896(9) 0.80611(8) 0.0210(4) Uani 1 1 d . . . . .
C1 C 0.6216(17) 0.0752(10) 0.8487(8) 0.0228(17) Uani 1 1 d . . . . .
N1 N 0.6714(16) 0.0188(9) 0.8338(7) 0.0366(17) Uani 1 1 d . . . . .
C2 C 0.1266(17) 0.1544(10) 0.9530(8) 0.0228(17) Uani 1 1 d . . . . .
N2 N 0.0369(16) 0.1261(9) 0.9746(7) 0.0366(17) Uani 1 1 d . . . . .
C3 C 0.3243(17) 0.2992(9) 0.7210(8) 0.0228(17) Uani 1 1 d . . . . .
N3 N 0.2911(16) 0.3137(8) 0.6705(7) 0.0366(17) Uani 1 1 d . . . . .
C4 C 0.7629(17) 0.3913(10) 0.8323(8) 0.0228(17) Uani 1 1 d . . . . .
N4 N 0.8533(16) 0.4275(9) 0.8149(7) 0.0366(17) Uani 1 1 d . . . . .
C5 C 0.5746(17) 0.2439(9) 1.0595(8) 0.0228(17) Uani 1 1 d . . . . .
N5 N 0.6074(16) 0.2428(8) 1.1088(7) 0.0366(17) Uani 1 1 d . . . . .
C6 C 0.2578(17) 0.4584(10) 0.9263(8) 0.0228(17) Uani 1 1 d . . . . .
N6 N 0.1978(16) 0.5123(9) 0.9357(7) 0.0366(17) Uani 1 1 d . . . . .
Mo7 Mo 1.02562(9) 0.74993(5) 0.51366(4) 0.0172(3) Uani 0.472(5) 1 d . . P . .
Re7 Re 1.02562(9) 0.74993(5) 0.51366(4) 0.0172(3) Uani 0.528(5) 1 d . . P . .
Mo8 Mo 0.85381(9) 0.66067(5) 0.57596(4) 0.0158(3) Uani 0.489(5) 1 d . . P . .
Re8 Re 0.85381(9) 0.66067(5) 0.57596(4) 0.0158(3) Uani 0.511(5) 1 d . . P . .
Mo9 Mo 0.80069(8) 0.80667(5) 0.55634(4) 0.0153(3) Uani 0.368(5) 1 d . . P . .
Re9 Re 0.80069(8) 0.80667(5) 0.55634(4) 0.0153(3) Uani 0.632(5) 1 d . . P . .
Mo10 Mo 1.01941(8) 0.83515(4) 0.60525(4) 0.0146(3) Uani 0.365(5) 1 d . . P . .
Re10 Re 1.01941(8) 0.83515(4) 0.60525(4) 0.0146(3) Uani 0.635(5) 1 d . . P . .
Mo11 Mo 1.07458(10) 0.68929(5) 0.62357(4) 0.0145(4) Uani 0.603(5) 1 d . . P . .
Re11 Re 1.07458(10) 0.68929(5) 0.62357(4) 0.0145(4) Uani 0.397(5) 1 d . . P . .
Mo12 Mo 0.84692(10) 0.74704(6) 0.66737(5) 0.0138(4) Uani 0.706(5) 1 d . . P . .
Re12 Re 0.84692(10) 0.74704(6) 0.66737(5) 0.0138(4) Uani 0.294(5) 1 d . . P . .
Se9 Se 1.23319(16) 0.77806(9) 0.56381(8) 0.0190(4) Uani 1 1 d . . . . .
Se10 Se 1.07228(17) 0.60871(9) 0.53425(8) 0.0212(4) Uani 1 1 d . . . . .
Se11 Se 0.80959(18) 0.72117(10) 0.47137(8) 0.0225(4) Uani 1 1 d . . . . .
Se12 Se 0.96968(17) 0.89021(9) 0.49963(8) 0.0211(4) Uani 1 1 d . . . . .
Se13 Se 1.06336(17) 0.77335(9) 0.70993(8) 0.0182(4) Uani 1 1 d . . . . .
Se14 Se 0.90376(17) 0.60574(9) 0.68203(8) 0.0191(4) Uani 1 1 d . . . . .
Se15 Se 0.63937(16) 0.72079(9) 0.61578(8) 0.0184(4) Uani 1 1 d . . . . .
Se16 Se 0.79894(17) 0.88768(9) 0.64445(8) 0.0177(4) Uani 1 1 d . . . . .
C7 C 1.1205(17) 0.7525(9) 0.4250(8) 0.0229(17) Uani 1 1 d . . . . .
N7 N 1.1702(15) 0.7530(9) 0.3782(7) 0.0335(17) Uani 1 1 d . . . . .
C8 C 0.7548(17) 0.5611(9) 0.5615(8) 0.0229(17) Uani 1 1 d . . . . .
N8 N 0.6926(15) 0.5077(9) 0.5520(7) 0.0335(17) Uani 1 1 d . . . . .
C9 C 0.6500(17) 0.8732(10) 0.5128(8) 0.0229(17) Uani 1 1 d . . . . .
N9 N 0.5740(15) 0.9086(9) 0.4859(7) 0.0335(17) Uani 1 1 d . . . . .
C10 C 1.1080(17) 0.9351(9) 0.6244(8) 0.0229(17) Uani 1 1 d . . . . .
N10 N 1.1564(15) 0.9888(9) 0.6400(7) 0.0335(17) Uani 1 1 d . . . . .
C11 C 1.2342(17) 0.6213(9) 0.6576(8) 0.0229(17) Uani 1 1 d . . . . .
N11 N 1.3213(15) 0.5801(9) 0.6750(7) 0.0335(17) Uani 1 1 d . . . . .
C12 C 0.2589(17) 0.2520(9) 1.2440(8) 0.0229(17) Uani 1 1 d . . . . .
N12 N 0.3203(15) 0.2535(9) 1.1996(7) 0.0335(17) Uani 1 1 d . . . . .
Cd1 Cd 0.53402(14) 0.32008(8) 1.18702(6) 0.0278(3) Uani 1 1 d . . . . .
N13 N 0.4380(13) 0.4043(7) 1.2568(6) 0.021(3) Uani 1 1 d . U . . .
H13A H 0.3749 0.4323 1.2395 0.031 Uiso 1 1 calc R U . . .
H13B H 0.4988 0.4343 1.2676 0.031 Uiso 1 1 calc R U . . .
H13C H 0.4046 0.3775 1.2892 0.031 Uiso 1 1 calc R U . . .
N14 N 0.5992(14) 0.2352(8) 1.2642(6) 0.027(4) Uani 1 1 d . . . . .
H14A H 0.5292 0.2168 1.2851 0.040 Uiso 1 1 calc R U . . .
H14B H 0.6476 0.2587 1.2883 0.040 Uiso 1 1 calc R U . . .
H14C H 0.6459 0.1976 1.2490 0.040 Uiso 1 1 calc R U . . .
N15 N 0.7320(14) 0.3793(8) 1.1839(7) 0.031(4) Uani 1 1 d . . . . .
H15A H 0.7373 0.4133 1.1523 0.046 Uiso 1 1 calc R U . . .
H15B H 0.7966 0.3450 1.1808 0.046 Uiso 1 1 calc R U . . .
H15C H 0.7382 0.4023 1.2174 0.046 Uiso 1 1 calc R U . . .
N16 N 0.4476(18) 0.4034(8) 1.1151(7) 0.050(5) Uani 1 1 d . . . . .
H16A H 0.3789 0.3831 1.1007 0.075 Uiso 1 1 calc R U . . .
H16B H 0.5076 0.4135 1.0854 0.075 Uiso 1 1 calc R U . . .
H16C H 0.4227 0.4461 1.1313 0.075 Uiso 1 1 calc R U . . .
Cd2 Cd 0.0000 0.5000 1.0000 0.0277(5) Uani 1 2 d S . P . .
N17 N 0.1244(14) 0.4574(9) 1.0813(7) 0.037(4) Uani 1 1 d . . . . .
H17A H 0.2088 0.4601 1.0701 0.056 Uiso 1 1 calc R U . . .
H17B H 0.1053 0.4097 1.0931 0.056 Uiso 1 1 calc R U . . .
H17C H 0.1063 0.4863 1.1115 0.056 Uiso 1 1 calc R U . . .
N18 N 0.0426(17) 0.6222(9) 1.0213(7) 0.056(6) Uani 1 1 d . . . . .
H18A H 0.0948 0.6205 1.0518 0.084 Uiso 1 1 calc R U . . .
H18B H -0.0320 0.6461 1.0312 0.084 Uiso 1 1 calc R U . . .
H18C H 0.0813 0.6468 0.9891 0.084 Uiso 1 1 calc R U . . .
Cd3 Cd 0.5000 0.5000 0.5000 0.0244(4) Uani 1 2 d S . P . .
N19 N 0.5585(15) 0.3792(8) 0.4802(7) 0.034(4) Uani 1 1 d . U . . .
H19A H 0.6138 0.3801 0.4480 0.051 Uiso 1 1 calc R U . . .
H19B H 0.4877 0.3543 0.4732 0.051 Uiso 1 1 calc R U . . .
H19C H 0.5967 0.3559 0.5116 0.051 Uiso 1 1 calc R U . . .
N20 N 0.6176(16) 0.5436(9) 0.4089(7) 0.047(5) Uani 1 1 d . U . . .
H20A H 0.7028 0.5365 0.4133 0.071 Uiso 1 1 calc R U . . .
H20B H 0.5999 0.5926 0.4006 0.071 Uiso 1 1 calc R U . . .
H20C H 0.5939 0.5179 0.3791 0.071 Uiso 1 1 calc R U . . .
Cd4 Cd 0.94316(15) 0.41709(8) 0.71211(7) 0.0321(4) Uani 1 1 d . . . . .
N21 N 1.1171(13) 0.4676(7) 0.7503(7) 0.028(4) Uani 1 1 d . . . . .
H21A H 1.0895 0.5022 0.7749 0.042 Uiso 1 1 calc R U . . .
H21B H 1.1678 0.4892 0.7204 0.042 Uiso 1 1 calc R U . . .
H21C H 1.1623 0.4313 0.7704 0.042 Uiso 1 1 calc R U . . .
N22 N 0.7377(16) 0.4169(10) 0.6828(8) 0.051(5) Uani 1 1 d . U . . .
H22A H 0.6936 0.4572 0.6953 0.077 Uiso 1 1 calc R U . . .
H22B H 0.6991 0.3750 0.6986 0.077 Uiso 1 1 calc R U . . .
H22C H 0.7387 0.4185 0.6429 0.077 Uiso 1 1 calc R U . . .
N23 N 1.0354(16) 0.4217(9) 0.6157(7) 0.044(5) Uani 1 1 d . U . . .
H23A H 0.9773 0.4079 0.5910 0.066 Uiso 1 1 calc R U . . .
H23B H 1.1048 0.3904 0.6145 0.066 Uiso 1 1 calc R U . . .
H23C H 1.0600 0.4687 0.6043 0.066 Uiso 1 1 calc R U . . .
N24 N 0.9778(16) 0.2890(8) 0.7326(7) 0.042(5) Uani 1 1 d . U . . .
H24A H 0.9244 0.2723 0.7633 0.063 Uiso 1 1 calc R U . . .
H24B H 1.0601 0.2799 0.7420 0.063 Uiso 1 1 calc R U . . .
H24C H 0.9621 0.2652 0.7004 0.063 Uiso 1 1 calc R U . . .
Cd5 Cd 0.89377(15) -0.01756(8) 0.86375(6) 0.0302(4) Uani 1 1 d . . . . .
N25 N 0.9506(15) 0.1085(9) 0.8269(7) 0.040(5) Uani 1 1 d . . . . .
H25A H 0.8825 0.1397 0.8327 0.060 Uiso 1 1 calc R U . . .
H25B H 0.9729 0.1096 0.7878 0.060 Uiso 1 1 calc R U . . .
H25C H 1.0175 0.1229 0.8464 0.060 Uiso 1 1 calc R U . . .
N26 N 0.9479(16) -0.0545(9) 0.7697(7) 0.044(5) Uani 1 1 d . U . . .
H26A H 1.0314 -0.0448 0.7600 0.067 Uiso 1 1 calc R U . . .
H26B H 0.8979 -0.0291 0.7433 0.067 Uiso 1 1 calc R U . . .
H26C H 0.9355 -0.1039 0.7694 0.067 Uiso 1 1 calc R U . . .
N27 N 0.8013(18) -0.1365(8) 0.8906(7) 0.050(5) Uani 1 1 d . . . . .
H27A H 0.8477 -0.1720 0.8725 0.075 Uiso 1 1 calc R U . . .
H27B H 0.7195 -0.1357 0.8793 0.075 Uiso 1 1 calc R U . . .
H27C H 0.8016 -0.1466 0.9303 0.075 Uiso 1 1 calc R U . . .
N28 N 0.8118(14) 0.0186(8) 0.9571(6) 0.026(4) Uani 1 1 d . . . . .
H28A H 0.8271 -0.0185 0.9854 0.039 Uiso 1 1 calc R U . . .
H28B H 0.7262 0.0277 0.9560 0.039 Uiso 1 1 calc R U . . .
H28C H 0.8509 0.0602 0.9655 0.039 Uiso 1 1 calc R U . . .
N29 N 1.102(2) -0.0424(13) 0.8896(10) 0.099(9) Uani 1 1 d . . . . .
H29A H 1.1056 -0.0855 0.9130 0.149 Uiso 1 1 calc R U . . .
H29B H 1.1290 -0.0048 0.9095 0.149 Uiso 1 1 calc R U . . .
H29C H 1.1535 -0.0465 0.8566 0.149 Uiso 1 1 calc R U . . .
Cd6 Cd 0.47499(14) 0.91801(8) 0.39219(6) 0.0281(3) Uani 1 1 d . . . . .
N30 N 0.6750(14) 0.8755(9) 0.3474(8) 0.043(5) Uani 1 1 d . . . . .
H30A H 0.6598 0.8531 0.3145 0.064 Uiso 1 1 calc R U . . .
H30B H 0.7144 0.8428 0.3732 0.064 Uiso 1 1 calc R U . . .
H30C H 0.7260 0.9148 0.3376 0.064 Uiso 1 1 calc R U . . .
N31 N 0.5347(15) 1.0431(8) 0.3757(7) 0.034(4) Uani 1 1 d . . . . .
H31A H 0.5322 1.0577 0.3367 0.051 Uiso 1 1 calc R U . . .
H31B H 0.6152 1.0477 0.3874 0.051 Uiso 1 1 calc R U . . .
H31C H 0.4795 1.0719 0.3965 0.051 Uiso 1 1 calc R U . . .
N32 N 0.3484(17) 0.9175(11) 0.3091(8) 0.061(6) Uani 1 1 d . . . . .
H32A H 0.2652 0.9270 0.3200 0.091 Uiso 1 1 calc R U . . .
H32B H 0.3558 0.8723 0.2944 0.091 Uiso 1 1 calc R U . . .
H32C H 0.3758 0.9528 0.2810 0.091 Uiso 1 1 calc R U . . .
N33 N 0.2893(15) 0.9459(9) 0.4537(7) 0.044(5) Uani 1 1 d . . . . .
H33A H 0.3075 0.9820 0.4770 0.066 Uiso 1 1 calc R U . . .
H33B H 0.2659 0.9045 0.4766 0.066 Uiso 1 1 calc R U . . .
H33C H 0.2241 0.9618 0.4308 0.066 Uiso 1 1 calc R U . . .
N34 N 0.4538(17) 0.7817(11) 0.4098(9) 0.074(7) Uani 1 1 d . . . . .
H34A H 0.5138 0.7586 0.3870 0.111 Uiso 1 1 calc R U . . .
H34B H 0.3746 0.7690 0.4006 0.111 Uiso 1 1 calc R U . . .
H34C H 0.4651 0.7675 0.4483 0.111 Uiso 1 1 calc R U . . .
O35 O 0.9552(16) 0.1014(10) 0.6788(8) 0.076(2) Uani 1 1 d . . . . .
O36 O 0.5361(16) 0.9126(10) 0.7738(8) 0.076(2) Uani 1 1 d . . . . .
O37 O 0.0214(16) 0.3199(10) 0.1462(8) 0.076(2) Uani 1 1 d . . . . .
O38 O 0.2615(16) 0.9384(10) 0.7634(8) 0.076(2) Uani 1 1 d . . . . .
O39 O 0.9018(16) 0.2222(10) 0.0718(8) 0.076(2) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Mo1 C1 2.129(17) . ?
Mo1 Se2 2.558(2) . ?
Mo1 Se4 2.560(2) . ?
Mo1 Se1 2.564(2) . ?
Mo1 Se3 2.566(2) . ?
Mo1 Mo2 2.6365(13) . ?
Mo1 Mo3 2.6465(13) . ?
Mo1 Mo4 2.6471(13) . ?
Mo1 Mo5 2.6560(12) . ?
Mo2 C2 2.181(18) . ?
Mo2 Se7 2.5324(19) . ?
Mo2 Se6 2.5431(19) . ?
Mo2 Se3 2.5495(19) . ?
Mo2 Se2 2.551(2) . ?
Mo2 Mo6 2.6311(13) . ?
Mo2 Mo5 2.6679(14) . ?
Mo3 C3 2.145(17) . ?
Mo3 Se8 2.536(2) . ?
Mo3 Se7 2.536(2) . ?
Mo3 Se3 2.540(2) . ?
Mo3 Se4 2.546(2) . ?
Mo3 Mo6 2.6451(13) . ?
Mo3 Mo4 2.6839(14) . ?
Mo4 C4 2.137(18) . ?
Mo4 Se1 2.537(2) . ?
Mo4 Se4 2.5395(19) . ?
Mo4 Se5 2.5413(19) . ?
Mo4 Se8 2.553(2) . ?
Mo4 Mo6 2.6348(13) . ?
Mo4 Mo5 2.6749(14) . ?
Mo5 C5 2.161(17) . ?
Mo5 Se6 2.533(2) . ?
Mo5 Se5 2.5437(19) . ?
Mo5 Se2 2.5441(19) . ?
Mo5 Se1 2.551(2) . ?
Mo5 Mo6 2.6456(13) . ?
Mo6 C6 2.123(17) . ?
Mo6 Se6 2.5391(19) . ?
Mo6 Se8 2.558(2) . ?
Mo6 Se5 2.560(2) . ?
Mo6 Se7 2.565(2) . ?
C1 N1 1.18(2) . ?
N1 Cd5 2.468(16) . ?
C2 N2 1.13(2) . ?
C3 N3 1.20(2) . ?
C4 N4 1.17(2) . ?
N4 Cd4 2.449(16) . ?
C5 N5 1.17(2) . ?
N5 Cd1 2.388(15) . ?
C6 N6 1.15(2) . ?
N6 Cd2 2.424(16) . ?
Mo7 C7 2.158(18) . ?
Mo7 Se12 2.5350(19) . ?
Mo7 Se11 2.543(2) . ?
Mo7 Se10 2.5454(19) . ?
Mo7 Se9 2.546(2) . ?
Mo7 Mo10 2.6447(12) . ?
Mo7 Mo9 2.6510(12) . ?
Mo7 Mo8 2.6603(14) . ?
Mo7 Mo11 2.6681(14) . ?
Mo8 C8 2.122(17) . ?
Mo8 Se11 2.550(2) . ?
Mo8 Se10 2.5558(19) . ?
Mo8 Se14 2.562(2) . ?
Mo8 Se15 2.5636(19) . ?
Mo8 Mo9 2.6366(12) . ?
Mo8 Mo11 2.6396(14) . ?
Mo8 Mo12 2.6544(14) . ?
Mo9 C9 2.146(18) . ?
Mo9 Se11 2.5271(19) . ?
Mo9 Se15 2.528(2) . ?
Mo9 Se12 2.531(2) . ?
Mo9 Se16 2.5354(18) . ?
Mo9 Mo10 2.6342(12) . ?
Mo10 C10 2.103(17) . ?
Mo10 Se9 2.5483(19) . ?
Mo10 Se12 2.5529(19) . ?
Mo10 Se16 2.5582(19) . ?
Mo10 Se13 2.5591(19) . ?
Mo10 Mo11 2.6356(12) . ?
Mo10 Mo12 2.6516(14) . ?
Mo11 C11 2.142(18) . ?
Mo11 Se13 2.5348(19) . ?
Mo11 Se9 2.544(2) . ?
Mo11 Se10 2.5555(19) . ?
Mo11 Se14 2.560(2) . ?
Mo12 C12 2.206(18) 2_667 ?
Mo12 Se13 2.538(2) . ?
Mo12 Se16 2.5438(19) . ?
Mo12 Se15 2.554(2) . ?
Mo12 Se14 2.5552(19) . ?
C7 N7 1.14(2) . ?
C8 N8 1.20(2) . ?
N8 Cd3 2.365(15) . ?
C9 N9 1.15(2) . ?
N9 Cd6 2.374(16) . ?
C10 N10 1.18(2) . ?
C11 N11 1.20(2) . ?
C12 N12 1.15(2) . ?
C12 Re12 2.206(18) 2_667 ?
C12 Mo12 2.206(18) 2_667 ?
N12 Cd1 2.513(16) . ?
Cd1 N16 2.290(16) . ?
Cd1 N14 2.308(13) . ?
Cd1 N15 2.310(14) . ?
Cd1 N13 2.403(12) . ?
N13 H13A 0.8900 . ?
N13 H13B 0.8900 . ?
N13 H13C 0.8900 . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N14 H14C 0.8900 . ?
N15 H15A 0.8900 . ?
N15 H15B 0.8900 . ?
N15 H15C 0.8900 . ?
N16 H16A 0.8900 . ?
N16 H16B 0.8900 . ?
N16 H16C 0.8900 . ?
Cd2 N18 2.318(16) 2_567 ?
Cd2 N18 2.318(16) . ?
Cd2 N17 2.342(15) . ?
Cd2 N17 2.342(14) 2_567 ?
Cd2 N6 2.424(16) 2_567 ?
N17 H17A 0.8900 . ?
N17 H17B 0.8900 . ?
N17 H17C 0.8900 . ?
N18 H18A 0.8900 . ?
N18 H18B 0.8900 . ?
N18 H18C 0.8900 . ?
Cd3 N19 2.282(13) . ?
Cd3 N19 2.282(13) 2_666 ?
Cd3 N8 2.365(15) 2_666 ?
Cd3 N20 2.391(15) . ?
Cd3 N20 2.391(15) 2_666 ?
N19 H19A 0.8900 . ?
N19 H19B 0.8900 . ?
N19 H19C 0.8900 . ?
N20 H20A 0.8900 . ?
N20 H20B 0.8900 . ?
N20 H20C 0.8900 . ?
Cd4 N22 2.245(16) . ?
Cd4 N21 2.263(14) . ?
Cd4 N24 2.302(14) . ?
Cd4 N23 2.302(15) . ?
N21 H21A 0.8900 . ?
N21 H21B 0.8900 . ?
N21 H21C 0.8900 . ?
N22 H22A 0.8900 . ?
N22 H22B 0.8900 . ?
N22 H22C 0.8900 . ?
N23 H23A 0.8900 . ?
N23 H23B 0.8900 . ?
N23 H23C 0.8900 . ?
N24 H24A 0.8900 . ?
N24 H24B 0.8900 . ?
N24 H24C 0.8900 . ?
Cd5 N29 2.27(2) . ?
Cd5 N26 2.290(15) . ?
Cd5 N28 2.341(13) . ?
Cd5 N27 2.357(16) . ?
Cd5 N25 2.394(15) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
N25 H25C 0.8900 . ?
N26 H26A 0.8900 . ?
N26 H26B 0.8900 . ?
N26 H26C 0.8900 . ?
N27 H27A 0.8900 . ?
N27 H27B 0.8900 . ?
N27 H27C 0.8900 . ?
N28 H28A 0.8900 . ?
N28 H28B 0.8900 . ?
N28 H28C 0.8900 . ?
N29 H29A 0.8900 . ?
N29 H29B 0.8900 . ?
N29 H29C 0.8900 . ?
Cd6 N31 2.314(14) . ?
Cd6 N32 2.330(16) . ?
Cd6 N33 2.352(15) . ?
Cd6 N30 2.363(14) . ?
Cd6 N34 2.433(18) . ?
N30 H30A 0.8900 . ?
N30 H30B 0.8900 . ?
N30 H30C 0.8900 . ?
N31 H31A 0.8900 . ?
N31 H31B 0.8900 . ?
N31 H31C 0.8900 . ?
N32 H32A 0.8900 . ?
N32 H32B 0.8900 . ?
N32 H32C 0.8900 . ?
N33 H33A 0.8900 . ?
N33 H33B 0.8900 . ?
N33 H33C 0.8900 . ?
N34 H34A 0.8900 . ?
N34 H34B 0.8900 . ?
N34 H34C 0.8900 . ?

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
C1 Mo1 Se2 90.8(5) . . ?
C1 Mo1 Se4 91.9(5) . . ?
Se2 Mo1 Se4 177.21(7) . . ?
C1 Mo1 Se1 95.2(5) . . ?
Se2 Mo1 Se1 89.67(7) . . ?
Se4 Mo1 Se1 89.26(7) . . ?
C1 Mo1 Se3 87.7(5) . . ?
Se2 Mo1 Se3 90.46(7) . . ?
Se4 Mo1 Se3 90.47(7) . . ?
Se1 Mo1 Se3 177.01(7) . . ?
C1 Mo1 Mo2 131.4(5) . . ?
Se2 Mo1 Mo2 58.79(5) . . ?
Se4 Mo1 Mo2 119.68(6) . . ?
Se1 Mo1 Mo2 119.02(6) . . ?
Se3 Mo1 Mo2 58.67(5) . . ?
C1 Mo1 Mo3 131.6(5) . . ?
Se2 Mo1 Mo3 119.95(6) . . ?
Se4 Mo1 Mo3 58.54(5) . . ?
Se1 Mo1 Mo3 119.17(6) . . ?
Se3 Mo1 Mo3 58.32(5) . . ?
Mo2 Mo1 Mo3 61.17(4) . . ?
C1 Mo1 Mo4 137.4(5) . . ?
Se2 Mo1 Mo4 118.95(5) . . ?
Se4 Mo1 Mo4 58.36(5) . . ?
Se1 Mo1 Mo4 58.24(5) . . ?
Se3 Mo1 Mo4 119.23(6) . . ?
Mo2 Mo1 Mo4 91.14(4) . . ?
Mo3 Mo1 Mo4 60.93(4) . . ?
C1 Mo1 Mo5 136.6(5) . . ?
Se2 Mo1 Mo5 58.37(5) . . ?
Se4 Mo1 Mo5 118.94(5) . . ?
Se1 Mo1 Mo5 58.49(5) . . ?
Se3 Mo1 Mo5 119.21(6) . . ?
Mo2 Mo1 Mo5 60.54(3) . . ?
Mo3 Mo1 Mo5 91.66(4) . . ?
Mo4 Mo1 Mo5 60.58(3) . . ?
C2 Mo2 Se7 91.7(4) . . ?
C2 Mo2 Se6 89.2(4) . . ?
Se7 Mo2 Se6 90.90(6) . . ?
C2 Mo2 Se3 94.6(4) . . ?
Se7 Mo2 Se3 88.02(6) . . ?
Se6 Mo2 Se3 176.07(7) . . ?
C2 Mo2 Se2 91.7(4) . . ?
Se7 Mo2 Se2 176.49(7) . . ?
Se6 Mo2 Se2 89.84(6) . . ?
Se3 Mo2 Se2 91.01(6) . . ?
C2 Mo2 Mo6 133.6(4) . . ?
Se7 Mo2 Mo6 59.53(5) . . ?
Se6 Mo2 Mo6 58.75(5) . . ?
Se3 Mo2 Mo6 117.58(6) . . ?
Se2 Mo2 Mo6 118.17(6) . . ?
C2 Mo2 Mo1 137.5(4) . . ?
Se7 Mo2 Mo1 117.64(6) . . ?
Se6 Mo2 Mo1 118.15(6) . . ?
Se3 Mo2 Mo1 59.27(5) . . ?
Se2 Mo2 Mo1 59.08(5) . . ?
Mo6 Mo2 Mo1 88.82(4) . . ?
C2 Mo2 Mo5 132.5(5) . . ?
Se7 Mo2 Mo5 119.43(6) . . ?
Se6 Mo2 Mo5 58.10(5) . . ?
Se3 Mo2 Mo5 119.36(6) . . ?
Se2 Mo2 Mo5 58.30(5) . . ?
Mo6 Mo2 Mo5 59.90(4) . . ?
Mo1 Mo2 Mo5 60.09(4) . . ?
C3 Mo3 Se8 89.5(5) . . ?
C3 Mo3 Se7 93.4(5) . . ?
Se8 Mo3 Se7 91.08(6) . . ?
C3 Mo3 Se3 94.3(5) . . ?
Se8 Mo3 Se3 176.16(7) . . ?
Se7 Mo3 Se3 88.14(7) . . ?
C3 Mo3 Se4 91.1(5) . . ?
Se8 Mo3 Se4 89.15(7) . . ?
Se7 Mo3 Se4 175.55(7) . . ?
Se3 Mo3 Se4 91.34(7) . . ?
C3 Mo3 Mo6 135.1(4) . . ?
Se8 Mo3 Mo6 59.13(5) . . ?
Se7 Mo3 Mo6 59.30(5) . . ?
Se3 Mo3 Mo6 117.39(6) . . ?
Se4 Mo3 Mo6 117.27(6) . . ?
C3 Mo3 Mo1 136.5(4) . . ?
Se8 Mo3 Mo1 118.01(6) . . ?
Se7 Mo3 Mo1 117.13(6) . . ?
Se3 Mo3 Mo1 59.25(5) . . ?
Se4 Mo3 Mo1 59.02(5) . . ?
Mo6 Mo3 Mo1 88.31(4) . . ?
C3 Mo3 Mo4 132.8(5) . . ?
Se8 Mo3 Mo4 58.48(5) . . ?
Se7 Mo3 Mo4 118.54(6) . . ?
Se3 Mo3 Mo4 118.78(6) . . ?
Se4 Mo3 Mo4 58.03(5) . . ?
Mo6 Mo3 Mo4 59.26(4) . . ?
Mo1 Mo3 Mo4 59.55(4) . . ?
C3 Mo3 Mo2 137.9(5) . . ?
Se8 Mo3 Mo2 118.24(6) . . ?
Se7 Mo3 Mo2 57.90(5) . . ?
Se3 Mo3 Mo2 58.29(5) . . ?
Se4 Mo3 Mo2 118.23(6) . . ?
Mo6 Mo3 Mo2 59.11(3) . . ?
Mo1 Mo3 Mo2 59.23(4) . . ?
Mo4 Mo3 Mo2 89.23(4) . . ?
C4 Mo4 Se1 94.3(5) . . ?
C4 Mo4 Se4 92.9(5) . . ?
Se1 Mo4 Se4 90.31(7) . . ?
C4 Mo4 Se5 90.5(5) . . ?
Se1 Mo4 Se5 89.69(6) . . ?
Se4 Mo4 Se5 176.58(7) . . ?
C4 Mo4 Se8 89.4(5) . . ?
Se1 Mo4 Se8 176.26(7) . . ?
Se4 Mo4 Se8 88.92(7) . . ?
Se5 Mo4 Se8 90.85(6) . . ?
C4 Mo4 Mo6 133.0(4) . . ?
Se1 Mo4 Mo6 118.29(6) . . ?
Se4 Mo4 Mo6 117.89(6) . . ?
Se5 Mo4 Mo6 59.24(5) . . ?
Se8 Mo4 Mo6 59.07(5) . . ?
C4 Mo4 Mo1 138.5(4) . . ?
Se1 Mo4 Mo1 59.23(5) . . ?
Se4 Mo4 Mo1 59.10(5) . . ?
Se5 Mo4 Mo1 118.15(6) . . ?
Se8 Mo4 Mo1 117.37(6) . . ?
Mo6 Mo4 Mo1 88.51(4) . . ?
C4 Mo4 Mo5 135.8(5) . . ?
Se1 Mo4 Mo5 58.55(5) . . ?
Se4 Mo4 Mo5 118.97(6) . . ?
Se5 Mo4 Mo5 58.30(5) . . ?
Se8 Mo4 Mo5 118.82(6) . . ?
Mo6 Mo4 Mo5 59.76(4) . . ?
Mo1 Mo4 Mo5 59.87(3) . . ?
C4 Mo4 Mo3 133.7(5) . . ?
Se1 Mo4 Mo3 118.76(6) . . ?
Se4 Mo4 Mo3 58.27(5) . . ?
Se5 Mo4 Mo3 118.88(6) . . ?
Se8 Mo4 Mo3 57.86(5) . . ?
Mo6 Mo4 Mo3 59.64(4) . . ?
Mo1 Mo4 Mo3 59.52(4) . . ?
Mo5 Mo4 Mo3 90.43(4) . . ?
C5 Mo5 Se6 90.2(5) . . ?
C5 Mo5 Se5 92.2(5) . . ?
Se6 Mo5 Se5 89.90(6) . . ?
C5 Mo5 Se2 91.7(5) . . ?
Se6 Mo5 Se2 90.22(6) . . ?
Se5 Mo5 Se2 176.09(7) . . ?
C5 Mo5 Se1 94.2(5) . . ?
Se6 Mo5 Se1 175.57(7) . . ?
Se5 Mo5 Se1 89.31(6) . . ?
Se2 Mo5 Se1 90.26(6) . . ?
C5 Mo5 Mo6 134.8(4) . . ?
Se6 Mo5 Mo6 58.68(5) . . ?
Se5 Mo5 Mo6 59.07(5) . . ?
Se2 Mo5 Mo6 117.87(6) . . ?
Se1 Mo5 Mo6 117.35(6) . . ?
C5 Mo5 Mo1 137.1(4) . . ?
Se6 Mo5 Mo1 117.80(6) . . ?
Se5 Mo5 Mo1 117.74(6) . . ?
Se2 Mo5 Mo1 58.90(5) . . ?
Se1 Mo5 Mo1 58.94(5) . . ?
Mo6 Mo5 Mo1 88.10(4) . . ?
C5 Mo5 Mo2 133.5(5) . . ?
Se6 Mo5 Mo2 58.48(5) . . ?
Se5 Mo5 Mo2 118.43(6) . . ?
Se2 Mo5 Mo2 58.54(5) . . ?
Se1 Mo5 Mo2 118.30(6) . . ?
Mo6 Mo5 Mo2 59.36(3) . . ?
Mo1 Mo5 Mo2 59.37(3) . . ?
C6 Mo6 Se6 91.0(5) . . ?
C6 Mo6 Se8 91.0(5) . . ?
Se6 Mo6 Se8 177.90(7) . . ?
C6 Mo6 Se5 93.6(5) . . ?
Se6 Mo6 Se5 89.40(6) . . ?
Se8 Mo6 Se5 90.32(6) . . ?
C6 Mo6 Se7 89.3(5) . . ?
Se6 Mo6 Se7 90.25(6) . . ?
Se8 Mo6 Se7 89.93(6) . . ?
Se5 Mo6 Se7 177.15(7) . . ?
C6 Mo6 Mo2 132.6(5) . . ?
Se6 Mo6 Mo2 58.89(5) . . ?
Se8 Mo6 Mo2 119.56(5) . . ?
Se5 Mo6 Mo2 119.22(6) . . ?
Se7 Mo6 Mo2 58.32(5) . . ?
C6 Mo6 Mo4 135.8(5) . . ?
Se6 Mo6 Mo4 119.31(6) . . ?
Se8 Mo6 Mo4 58.87(5) . . ?
Se5 Mo6 Mo4 58.56(5) . . ?
Se7 Mo6 Mo4 119.32(5) . . ?
Mo2 Mo6 Mo4 91.53(4) . . ?
C6 Mo6 Mo3 132.2(5) . . ?
Se6 Mo6 Mo3 120.15(5) . . ?
Se8 Mo6 Mo3 58.31(5) . . ?
Se5 Mo6 Mo3 119.66(6) . . ?
Se7 Mo6 Mo3 58.24(5) . . ?
Mo2 Mo6 Mo3 61.26(4) . . ?
Mo4 Mo6 Mo3 61.10(4) . . ?
Mo4 Se1 Mo5 63.43(5) . . ?
Mo4 Se1 Mo1 62.53(5) . . ?
Mo5 Se1 Mo1 62.56(5) . . ?
Mo5 Se2 Mo2 63.16(5) . . ?
Mo5 Se2 Mo1 62.74(5) . . ?
Mo2 Se2 Mo1 62.13(5) . . ?
Mo3 Se3 Mo2 63.76(5) . . ?
Mo3 Se3 Mo1 62.44(5) . . ?
Mo2 Se3 Mo1 62.05(5) . . ?
Mo4 Se4 Mo3 63.70(5) . . ?
Mo4 Se4 Mo1 62.55(5) . . ?
Mo3 Se4 Mo1 62.44(5) . . ?
Mo4 Se5 Mo5 63.48(5) . . ?
Mo4 Se5 Mo6 62.20(5) . . ?
Mo5 Se5 Mo6 62.45(5) . . ?
Mo5 Se6 Mo6 62.88(5) . . ?
Mo5 Se6 Mo2 63.42(5) . . ?
Mo6 Se6 Mo2 62.36(5) . . ?
Mo2 Se7 Mo3 64.05(5) . . ?
Mo2 Se7 Mo6 62.15(5) . . ?
Mo3 Se7 Mo6 62.46(5) . . ?
Mo3 Se8 Mo4 63.66(5) . . ?
Mo3 Se8 Mo6 62.56(5) . . ?
Mo4 Se8 Mo6 62.06(5) . . ?
N1 C1 Mo1 177.2(16) . . ?
C1 N1 Cd5 119.9(13) . . ?
N2 C2 Mo2 175.4(16) . . ?
N3 C3 Mo3 176.0(15) . . ?
N4 C4 Mo4 179.1(16) . . ?
C4 N4 Cd4 118.8(14) . . ?
N5 C5 Mo5 174.7(15) . . ?
C5 N5 Cd1 129.5(13) . . ?
N6 C6 Mo6 178.2(16) . . ?
C6 N6 Cd2 118.4(14) . . ?
C7 Mo7 Se12 91.3(4) . . ?
C7 Mo7 Se11 90.4(5) . . ?
Se12 Mo7 Se11 89.76(6) . . ?
C7 Mo7 Se10 92.5(4) . . ?
Se12 Mo7 Se10 176.17(7) . . ?
Se11 Mo7 Se10 89.66(6) . . ?
C7 Mo7 Se9 93.9(5) . . ?
Se12 Mo7 Se9 90.29(6) . . ?
Se11 Mo7 Se9 175.70(7) . . ?
Se10 Mo7 Se9 90.00(6) . . ?
C7 Mo7 Mo10 136.5(4) . . ?
Se12 Mo7 Mo10 59.01(5) . . ?
Se11 Mo7 Mo10 117.81(5) . . ?
Se10 Mo7 Mo10 118.10(6) . . ?
Se9 Mo7 Mo10 58.77(5) . . ?
C7 Mo7 Mo9 133.3(5) . . ?
Se12 Mo7 Mo9 58.36(5) . . ?
Se11 Mo7 Mo9 58.19(5) . . ?
Se10 Mo7 Mo9 118.28(6) . . ?
Se9 Mo7 Mo9 118.42(5) . . ?
Mo10 Mo7 Mo9 59.66(3) . . ?
C7 Mo7 Mo8 135.0(4) . . ?
Se12 Mo7 Mo8 117.86(6) . . ?
Se11 Mo7 Mo8 58.64(5) . . ?
Se10 Mo7 Mo8 58.76(5) . . ?
Se9 Mo7 Mo8 117.71(6) . . ?
Mo10 Mo7 Mo8 88.47(4) . . ?
Mo9 Mo7 Mo8 59.52(3) . . ?
C7 Mo7 Mo11 136.8(5) . . ?
Se12 Mo7 Mo11 118.49(6) . . ?
Se11 Mo7 Mo11 118.02(6) . . ?
Se10 Mo7 Mo11 58.65(5) . . ?
Se9 Mo7 Mo11 58.34(5) . . ?
Mo10 Mo7 Mo11 59.48(3) . . ?
Mo9 Mo7 Mo11 89.84(4) . . ?
Mo8 Mo7 Mo11 59.39(4) . . ?
C8 Mo8 Se11 92.3(5) . . ?
C8 Mo8 Se10 92.8(4) . . ?
Se11 Mo8 Se10 89.27(6) . . ?
C8 Mo8 Se14 90.4(5) . . ?
Se11 Mo8 Se14 177.23(7) . . ?
Se10 Mo8 Se14 90.68(6) . . ?
C8 Mo8 Se15 90.2(5) . . ?
Se11 Mo8 Se15 89.00(6) . . ?
Se10 Mo8 Se15 176.57(7) . . ?
Se14 Mo8 Se15 90.91(6) . . ?
C8 Mo8 Mo9 134.2(5) . . ?
Se11 Mo8 Mo9 58.29(5) . . ?
Se10 Mo8 Mo9 118.44(6) . . ?
Se14 Mo8 Mo9 119.44(5) . . ?
Se15 Mo8 Mo9 58.16(5) . . ?
C8 Mo8 Mo11 135.0(5) . . ?
Se11 Mo8 Mo11 118.82(6) . . ?
Se10 Mo8 Mo11 58.90(5) . . ?
Se14 Mo8 Mo11 58.93(5) . . ?
Se15 Mo8 Mo11 119.61(5) . . ?
Mo9 Mo8 Mo11 90.77(4) . . ?
C8 Mo8 Mo12 132.5(5) . . ?
Se11 Mo8 Mo12 119.12(6) . . ?
Se10 Mo8 Mo12 119.97(6) . . ?
Se14 Mo8 Mo12 58.63(5) . . ?
Se15 Mo8 Mo12 58.58(5) . . ?
Mo9 Mo8 Mo12 60.83(3) . . ?
Mo11 Mo8 Mo12 61.08(4) . . ?
C8 Mo8 Mo7 136.1(5) . . ?
Se11 Mo8 Mo7 58.38(5) . . ?
Se10 Mo8 Mo7 58.38(5) . . ?
Se14 Mo8 Mo7 119.38(6) . . ?
Se15 Mo8 Mo7 118.22(6) . . ?
Mo9 Mo8 Mo7 60.06(3) . . ?
Mo11 Mo8 Mo7 60.45(4) . . ?
Mo12 Mo8 Mo7 91.33(4) . . ?
C9 Mo9 Se11 89.0(4) . . ?
C9 Mo9 Se15 93.0(5) . . ?
Se11 Mo9 Se15 90.30(6) . . ?
C9 Mo9 Se12 89.4(5) . . ?
Se11 Mo9 Se12 90.22(7) . . ?
Se15 Mo9 Se12 177.56(7) . . ?
C9 Mo9 Se16 93.8(4) . . ?
Se11 Mo9 Se16 177.15(7) . . ?
Se15 Mo9 Se16 89.03(6) . . ?
Se12 Mo9 Se16 90.33(6) . . ?
C9 Mo9 Mo10 135.6(4) . . ?
Se11 Mo9 Mo10 118.78(6) . . ?
Se15 Mo9 Mo10 118.52(5) . . ?
Se12 Mo9 Mo10 59.21(5) . . ?
Se16 Mo9 Mo10 59.28(5) . . ?
C9 Mo9 Mo8 135.0(4) . . ?
Se11 Mo9 Mo8 59.14(5) . . ?
Se15 Mo9 Mo8 59.48(5) . . ?
Se12 Mo9 Mo8 118.91(5) . . ?
Se16 Mo9 Mo8 118.23(5) . . ?
Mo10 Mo9 Mo8 89.20(4) . . ?
C9 Mo9 Mo7 131.3(5) . . ?
Se11 Mo9 Mo7 58.76(5) . . ?
Se15 Mo9 Mo7 119.89(5) . . ?
Se12 Mo9 Mo7 58.53(5) . . ?
Se16 Mo9 Mo7 119.34(5) . . ?
Mo10 Mo9 Mo7 60.05(3) . . ?
Mo8 Mo9 Mo7 60.41(3) . . ?
C10 Mo10 Se9 93.0(5) . . ?
C10 Mo10 Se12 92.1(5) . . ?
Se9 Mo10 Se12 89.84(6) . . ?
C10 Mo10 Se16 89.7(5) . . ?
Se9 Mo10 Se16 177.25(7) . . ?
Se12 Mo10 Se16 89.32(6) . . ?
C10 Mo10 Se13 91.0(5) . . ?
Se9 Mo10 Se13 90.02(6) . . ?
Se12 Mo10 Se13 176.89(7) . . ?
Se16 Mo10 Se13 90.68(6) . . ?
C10 Mo10 Mo9 133.8(5) . . ?
Se9 Mo10 Mo9 118.97(5) . . ?
Se12 Mo10 Mo9 58.38(5) . . ?
Se16 Mo10 Mo9 58.43(5) . . ?
Se13 Mo10 Mo9 119.14(5) . . ?
C10 Mo10 Mo11 135.2(5) . . ?
Se9 Mo10 Mo11 58.75(5) . . ?
Se12 Mo10 Mo11 119.04(5) . . ?
Se16 Mo10 Mo11 119.55(6) . . ?
Se13 Mo10 Mo11 58.39(5) . . ?
Mo9 Mo10 Mo11 90.91(4) . . ?
C10 Mo10 Mo7 136.1(5) . . ?
Se9 Mo10 Mo7 58.68(5) . . ?
Se12 Mo10 Mo7 58.35(5) . . ?
Se16 Mo10 Mo7 118.72(5) . . ?
Se13 Mo10 Mo7 119.08(5) . . ?
Mo9 Mo10 Mo7 60.29(3) . . ?
Mo11 Mo10 Mo7 60.70(3) . . ?
C10 Mo10 Mo12 132.2(5) . . ?
Se9 Mo10 Mo12 119.91(5) . . ?
Se12 Mo10 Mo12 119.27(6) . . ?
Se16 Mo10 Mo12 58.42(5) . . ?
Se13 Mo10 Mo12 58.27(5) . . ?
Mo9 Mo10 Mo12 60.90(4) . . ?
Mo11 Mo10 Mo12 61.16(4) . . ?
Mo7 Mo10 Mo12 91.74(4) . . ?
C11 Mo11 Se13 93.8(4) . . ?
C11 Mo11 Se9 90.5(5) . . ?
Se13 Mo11 Se9 90.67(6) . . ?
C11 Mo11 Se10 89.8(4) . . ?
Se13 Mo11 Se10 176.31(7) . . ?
Se9 Mo11 Se10 89.83(7) . . ?
C11 Mo11 Se14 93.0(5) . . ?
Se13 Mo11 Se14 88.55(6) . . ?
Se9 Mo11 Se14 176.51(7) . . ?
Se10 Mo11 Se14 90.74(6) . . ?
C11 Mo11 Mo10 136.1(4) . . ?
Se13 Mo11 Mo10 59.29(5) . . ?
Se9 Mo11 Mo10 58.91(5) . . ?
Se10 Mo11 Mo10 118.07(6) . . ?
Se14 Mo11 Mo10 117.89(6) . . ?
C11 Mo11 Mo8 134.7(4) . . ?
Se13 Mo11 Mo8 117.77(6) . . ?
Se9 Mo11 Mo8 118.56(6) . . ?
Se10 Mo11 Mo8 58.91(5) . . ?
Se14 Mo11 Mo8 59.02(5) . . ?
Mo10 Mo11 Mo8 89.11(4) . . ?
C11 Mo11 Mo7 132.4(5) . . ?
Se13 Mo11 Mo7 119.10(6) . . ?
Se9 Mo11 Mo7 58.43(5) . . ?
Se10 Mo11 Mo7 58.28(5) . . ?
Se14 Mo11 Mo7 119.17(6) . . ?
Mo10 Mo11 Mo7 59.82(3) . . ?
Mo8 Mo11 Mo7 60.16(4) . . ?
C12 Mo12 Se13 92.7(4) 2_667 . ?
C12 Mo12 Se16 91.3(4) 2_667 . ?
Se13 Mo12 Se16 91.49(6) . . ?
C12 Mo12 Se15 92.2(4) 2_667 . ?
Se13 Mo12 Se15 175.13(7) . . ?
Se16 Mo12 Se15 88.28(6) . . ?
C12 Mo12 Se14 93.2(4) 2_667 . ?
Se13 Mo12 Se14 88.57(6) . . ?
Se16 Mo12 Se14 175.46(7) . . ?
Se15 Mo12 Se14 91.28(6) . . ?
C12 Mo12 Mo10 135.3(4) 2_667 . ?
Se13 Mo12 Mo10 59.04(5) . . ?
Se16 Mo12 Mo10 58.95(5) . . ?
Se15 Mo12 Mo10 116.95(6) . . ?
Se14 Mo12 Mo10 117.46(6) . . ?
C12 Mo12 Mo8 136.3(4) 2_667 . ?
Se13 Mo12 Mo8 117.10(6) . . ?
Se16 Mo12 Mo8 117.26(6) . . ?
Se15 Mo12 Mo8 58.94(5) . . ?
Se14 Mo12 Mo8 58.88(5) . . ?
Mo10 Mo12 Mo8 88.46(4) . . ?
C12 Mo12 Mo9 134.6(5) 2_667 . ?
Se13 Mo12 Mo9 118.23(6) . . ?
Se16 Mo12 Mo9 58.02(5) . . ?
Se15 Mo12 Mo9 57.73(5) . . ?
Se14 Mo12 Mo9 118.11(6) . . ?
Mo10 Mo12 Mo9 59.23(4) . . ?
Mo8 Mo12 Mo9 59.25(3) . . ?
Mo11 Se9 Mo7 63.23(5) . . ?
Mo11 Se9 Mo10 62.34(5) . . ?
Mo7 Se9 Mo10 62.55(5) . . ?
Mo7 Se10 Mo11 63.08(5) . . ?
Mo7 Se10 Mo8 62.87(5) . . ?
Mo11 Se10 Mo8 62.19(5) . . ?
Mo9 Se11 Mo7 63.05(5) . . ?
Mo9 Se11 Mo8 62.57(5) . . ?
Mo7 Se11 Mo8 62.98(5) . . ?
Mo9 Se12 Mo7 63.11(5) . . ?
Mo9 Se12 Mo10 62.42(5) . . ?
Mo7 Se12 Mo10 62.64(5) . . ?
Mo11 Se13 Mo12 64.04(5) . . ?
Mo11 Se13 Mo10 62.31(5) . . ?
Mo12 Se13 Mo10 62.69(5) . . ?
Mo12 Se14 Mo11 63.46(5) . . ?
Mo12 Se14 Mo8 62.49(5) . . ?
Mo11 Se14 Mo8 62.05(5) . . ?
Mo9 Se15 Mo12 63.61(5) . . ?
Mo9 Se15 Mo8 62.36(5) . . ?
Mo12 Se15 Mo8 62.49(5) . . ?
Mo9 Se16 Mo12 63.66(5) . . ?
Mo9 Se16 Mo10 62.28(5) . . ?
Mo12 Se16 Mo10 62.63(5) . . ?
N7 C7 Mo7 179.2(16) . . ?
N8 C8 Mo8 176.0(16) . . ?
C8 N8 Cd3 131.0(14) . . ?
N9 C9 Mo9 175.4(16) . . ?
C9 N9 Cd6 141.8(14) . . ?
N10 C10 Mo10 174.4(16) . . ?
N11 C11 Mo11 176.4(15) . . ?
N12 C12 Re12 175.7(16) . 2_667 ?
N12 C12 Mo12 175.7(16) . 2_667 ?
Re12 C12 Mo12 0.0 2_667 2_667 ?
C12 N12 Cd1 121.0(13) . . ?
N16 Cd1 N14 173.9(6) . . ?
N16 Cd1 N15 94.5(6) . . ?
N14 Cd1 N15 90.6(5) . . ?
N16 Cd1 N5 88.2(5) . . ?
N14 Cd1 N5 95.1(5) . . ?
N15 Cd1 N5 92.1(5) . . ?
N16 Cd1 N13 84.9(5) . . ?
N14 Cd1 N13 91.6(5) . . ?
N15 Cd1 N13 91.7(5) . . ?
N5 Cd1 N13 172.3(5) . . ?
N16 Cd1 N12 89.4(6) . . ?
N14 Cd1 N12 85.5(5) . . ?
N15 Cd1 N12 175.3(5) . . ?
N5 Cd1 N12 90.8(5) . . ?
N13 Cd1 N12 85.8(5) . . ?
Cd1 N13 H13A 109.5 . . ?
Cd1 N13 H13B 109.5 . . ?
H13A N13 H13B 109.5 . . ?
Cd1 N13 H13C 109.5 . . ?
H13A N13 H13C 109.5 . . ?
H13B N13 H13C 109.5 . . ?
Cd1 N14 H14A 109.5 . . ?
Cd1 N14 H14B 109.5 . . ?
H14A N14 H14B 109.5 . . ?
Cd1 N14 H14C 109.5 . . ?
H14A N14 H14C 109.5 . . ?
H14B N14 H14C 109.5 . . ?
Cd1 N15 H15A 109.5 . . ?
Cd1 N15 H15B 109.5 . . ?
H15A N15 H15B 109.5 . . ?
Cd1 N15 H15C 109.5 . . ?
H15A N15 H15C 109.5 . . ?
H15B N15 H15C 109.5 . . ?
Cd1 N16 H16A 109.5 . . ?
Cd1 N16 H16B 109.5 . . ?
H16A N16 H16B 109.5 . . ?
Cd1 N16 H16C 109.5 . . ?
H16A N16 H16C 109.5 . . ?
H16B N16 H16C 109.5 . . ?
N18 Cd2 N18 180.0 2_567 . ?
N18 Cd2 N17 92.6(6) 2_567 . ?
N18 Cd2 N17 87.4(6) . . ?
N18 Cd2 N17 87.4(6) 2_567 2_567 ?
N18 Cd2 N17 92.6(6) . 2_567 ?
N17 Cd2 N17 180.0 . 2_567 ?
N18 Cd2 N6 84.1(5) 2_567 2_567 ?
N18 Cd2 N6 95.9(5) . 2_567 ?
N17 Cd2 N6 90.1(5) . 2_567 ?
N17 Cd2 N6 89.9(5) 2_567 2_567 ?
N18 Cd2 N6 95.9(5) 2_567 . ?
N18 Cd2 N6 84.1(5) . . ?
N17 Cd2 N6 89.9(5) . . ?
N17 Cd2 N6 90.1(5) 2_567 . ?
N6 Cd2 N6 180.0 2_567 . ?
Cd2 N17 H17A 109.5 . . ?
Cd2 N17 H17B 109.5 . . ?
H17A N17 H17B 109.5 . . ?
Cd2 N17 H17C 109.5 . . ?
H17A N17 H17C 109.5 . . ?
H17B N17 H17C 109.5 . . ?
Cd2 N18 H18A 109.5 . . ?
Cd2 N18 H18B 109.5 . . ?
H18A N18 H18B 109.5 . . ?
Cd2 N18 H18C 109.5 . . ?
H18A N18 H18C 109.5 . . ?
H18B N18 H18C 109.5 . . ?
N19 Cd3 N19 180.0(7) . 2_666 ?
N19 Cd3 N8 90.3(5) . 2_666 ?
N19 Cd3 N8 89.7(5) 2_666 2_666 ?
N19 Cd3 N8 89.7(5) . . ?
N19 Cd3 N8 90.3(5) 2_666 . ?
N8 Cd3 N8 180.0 2_666 . ?
N19 Cd3 N20 88.5(5) . . ?
N19 Cd3 N20 91.5(5) 2_666 . ?
N8 Cd3 N20 90.8(6) 2_666 . ?
N8 Cd3 N20 89.2(6) . . ?
N19 Cd3 N20 91.5(5) . 2_666 ?
N19 Cd3 N20 88.5(5) 2_666 2_666 ?
N8 Cd3 N20 89.2(6) 2_666 2_666 ?
N8 Cd3 N20 90.8(6) . 2_666 ?
N20 Cd3 N20 180.0 . 2_666 ?
Cd3 N19 H19A 109.5 . . ?
Cd3 N19 H19B 109.5 . . ?
H19A N19 H19B 109.5 . . ?
Cd3 N19 H19C 109.5 . . ?
H19A N19 H19C 109.5 . . ?
H19B N19 H19C 109.5 . . ?
Cd3 N20 H20A 109.5 . . ?
Cd3 N20 H20B 109.5 . . ?
H20A N20 H20B 109.5 . . ?
Cd3 N20 H20C 109.5 . . ?
H20A N20 H20C 109.5 . . ?
H20B N20 H20C 109.5 . . ?
N22 Cd4 N21 155.1(6) . . ?
N22 Cd4 N24 99.4(6) . . ?
N21 Cd4 N24 103.2(5) . . ?
N22 Cd4 N23 94.1(6) . . ?
N21 Cd4 N23 94.2(6) . . ?
N24 Cd4 N23 95.4(6) . . ?
N22 Cd4 N4 88.2(6) . . ?
N21 Cd4 N4 81.2(5) . . ?
N24 Cd4 N4 90.4(5) . . ?
N23 Cd4 N4 173.3(5) . . ?
Cd4 N21 H21A 109.5 . . ?
Cd4 N21 H21B 109.5 . . ?
H21A N21 H21B 109.5 . . ?
Cd4 N21 H21C 109.5 . . ?
H21A N21 H21C 109.5 . . ?
H21B N21 H21C 109.5 . . ?
Cd4 N22 H22A 109.5 . . ?
Cd4 N22 H22B 109.5 . . ?
H22A N22 H22B 109.5 . . ?
Cd4 N22 H22C 109.5 . . ?
H22A N22 H22C 109.5 . . ?
H22B N22 H22C 109.5 . . ?
Cd4 N23 H23A 109.5 . . ?
Cd4 N23 H23B 109.5 . . ?
H23A N23 H23B 109.5 . . ?
Cd4 N23 H23C 109.5 . . ?
H23A N23 H23C 109.5 . . ?
H23B N23 H23C 109.5 . . ?
Cd4 N24 H24A 109.5 . . ?
Cd4 N24 H24B 109.5 . . ?
H24A N24 H24B 109.5 . . ?
Cd4 N24 H24C 109.5 . . ?
H24A N24 H24C 109.5 . . ?
H24B N24 H24C 109.5 . . ?
N29 Cd5 N26 89.8(7) . . ?
N29 Cd5 N28 96.9(6) . . ?
N26 Cd5 N28 173.0(5) . . ?
N29 Cd5 N27 100.4(8) . . ?
N26 Cd5 N27 89.5(6) . . ?
N28 Cd5 N27 87.3(5) . . ?
N29 Cd5 N25 90.2(8) . . ?
N26 Cd5 N25 88.2(6) . . ?
N28 Cd5 N25 93.8(5) . . ?
N27 Cd5 N25 169.2(6) . . ?
N29 Cd5 N1 176.0(7) . . ?
N26 Cd5 N1 90.5(6) . . ?
N28 Cd5 N1 82.9(5) . . ?
N27 Cd5 N1 83.7(6) . . ?
N25 Cd5 N1 85.8(5) . . ?
Cd5 N25 H25A 109.5 . . ?
Cd5 N25 H25B 109.5 . . ?
H25A N25 H25B 109.5 . . ?
Cd5 N25 H25C 109.5 . . ?
H25A N25 H25C 109.5 . . ?
H25B N25 H25C 109.5 . . ?
Cd5 N26 H26A 109.5 . . ?
Cd5 N26 H26B 109.5 . . ?
H26A N26 H26B 109.5 . . ?
Cd5 N26 H26C 109.5 . . ?
H26A N26 H26C 109.5 . . ?
H26B N26 H26C 109.5 . . ?
Cd5 N27 H27A 109.5 . . ?
Cd5 N27 H27B 109.5 . . ?
H27A N27 H27B 109.5 . . ?
Cd5 N27 H27C 109.5 . . ?
H27A N27 H27C 109.5 . . ?
H27B N27 H27C 109.5 . . ?
Cd5 N28 H28A 109.5 . . ?
Cd5 N28 H28B 109.5 . . ?
H28A N28 H28B 109.5 . . ?
Cd5 N28 H28C 109.5 . . ?
H28A N28 H28C 109.5 . . ?
H28B N28 H28C 109.5 . . ?
Cd5 N29 H29A 109.5 . . ?
Cd5 N29 H29B 109.5 . . ?
H29A N29 H29B 109.5 . . ?
Cd5 N29 H29C 109.5 . . ?
H29A N29 H29C 109.5 . . ?
H29B N29 H29C 109.5 . . ?
N31 Cd6 N32 96.4(6) . . ?
N31 Cd6 N33 93.8(5) . . ?
N32 Cd6 N33 90.9(6) . . ?
N31 Cd6 N30 91.7(5) . . ?
N32 Cd6 N30 98.3(6) . . ?
N33 Cd6 N30 168.7(6) . . ?
N31 Cd6 N9 90.1(5) . . ?
N32 Cd6 N9 170.4(6) . . ?
N33 Cd6 N9 81.7(6) . . ?
N30 Cd6 N9 88.5(5) . . ?
N31 Cd6 N34 169.8(6) . . ?
N32 Cd6 N34 89.6(7) . . ?
N33 Cd6 N34 94.3(6) . . ?
N30 Cd6 N34 79.2(6) . . ?
N9 Cd6 N34 85.0(6) . . ?
Cd6 N30 H30A 109.5 . . ?
Cd6 N30 H30B 109.5 . . ?
H30A N30 H30B 109.5 . . ?
Cd6 N30 H30C 109.5 . . ?
H30A N30 H30C 109.5 . . ?
H30B N30 H30C 109.5 . . ?
Cd6 N31 H31A 109.5 . . ?
Cd6 N31 H31B 109.5 . . ?
H31A N31 H31B 109.5 . . ?
Cd6 N31 H31C 109.5 . . ?
H31A N31 H31C 109.5 . . ?
H31B N31 H31C 109.5 . . ?
Cd6 N32 H32A 109.5 . . ?
Cd6 N32 H32B 109.5 . . ?
H32A N32 H32B 109.5 . . ?
Cd6 N32 H32C 109.5 . . ?
H32A N32 H32C 109.5 . . ?
H32B N32 H32C 109.5 . . ?
Cd6 N33 H33A 109.5 . . ?
Cd6 N33 H33B 109.5 . . ?
H33A N33 H33B 109.5 . . ?
Cd6 N33 H33C 109.5 . . ?
H33A N33 H33C 109.5 . . ?
H33B N33 H33C 109.5 . . ?
Cd6 N34 H34A 109.5 . . ?
Cd6 N34 H34B 109.5 . . ?
H34A N34 H34B 109.5 . . ?
Cd6 N34 H34C 109.5 . . ?
H34A N34 H34C 109.5 . . ?
H34B N34 H34C 109.5 . . ?

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
N13 H13B Se8 0.89 3.00 3.525(13) 119.2 2_667
N13 H13B N11 0.89 2.30 3.01(2) 136.0 2_767
N13 H13C Se15 0.89 2.66 3.530(13) 166.0 2_667
N14 H14A Se15 0.89 3.00 3.648(14) 131.0 2_667
N14 H14B Se13 0.89 3.01 3.542(14) 120.5 2_767
N14 H14C O38 0.89 2.60 3.45(2) 159.6 2_667
N15 H15A N6 0.89 2.35 3.22(2) 165.6 2_667
N15 H15B O37 0.89 2.43 3.21(2) 146.7 1_656
N15 H15C N11 0.89 2.49 3.31(2) 152.7 2_767
N16 H16A Se6 0.89 2.96 3.738(16) 146.5 .
N16 H16B Se5 0.89 2.96 3.702(17) 142.6 .
N17 H17B O37 0.89 2.08 2.93(2) 157.8 1_556
N17 H17C N4 0.89 2.40 3.24(2) 157.5 2_667
N18 H18B Se6 0.89 2.92 3.696(19) 147.1 2_567
N18 H18B Se7 0.89 2.90 3.587(15) 135.5 2_567
N18 H18C O39 0.89 2.60 3.36(2) 143.8 2_666
N19 H19B Se15 0.89 2.88 3.639(14) 144.4 2_666
N20 H20B N3 0.89 2.45 3.10(2) 130.7 2_666
N20 H20C N11 0.89 2.32 3.04(2) 137.4 2_766
N21 H21B N11 0.89 2.41 3.24(2) 155.0 .
N21 H21C Se7 0.89 2.75 3.542(13) 148.4 1_655
N21 H21C Se8 0.89 3.10 3.758(13) 132.4 1_655
N22 H22B Se4 0.89 2.79 3.663(17) 165.6 .
N22 H22C N8 0.89 2.53 3.27(2) 141.3 .
N23 H23A Se10 0.89 2.92 3.679(16) 144.7 2_766
N23 H23B N3 0.89 2.63 3.42(2) 149.5 1_655
N23 H23B Se11 0.89 2.95 3.604(14) 131.3 2_766
N23 H23C Se10 0.89 2.83 3.667(16) 158.2 .
N24 H24A Se4 0.89 3.18 3.822(16) 131.1 .
N24 H24B Se7 0.89 2.97 3.547(16) 124.0 1_655
N24 H24C N7 0.89 2.33 3.13(2) 149.9 2_766
N25 H25A Se1 0.89 2.91 3.671(15) 144.5 .
N25 H25B O35 0.89 2.47 3.32(2) 160.2 .
N26 H26A O38 0.89 2.38 3.21(2) 156.6 1_645
N26 H26B Se16 0.89 3.00 3.510(15) 118.3 1_545
N26 H26C Se13 0.89 2.89 3.580(15) 135.5 1_545
N27 H27C Se6 0.89 2.96 3.527(16) 123.1 2_657
N28 H28A N2 0.89 2.47 3.27(2) 150.4 2_657
N28 H28C N2 0.89 2.30 3.10(2) 150.7 1_655
N29 H29A O39 0.89 2.42 3.24(3) 151.7 2_756
N29 H29C O38 0.89 2.34 3.22(3) 171.8 1_645
N30 H30A Se3 0.89 3.07 3.860(16) 148.9 2_666
N30 H30B Se11 0.89 3.12 4.004(17) 171.2 .
N30 H30C N10 0.89 2.23 3.05(2) 152.8 2_776
N31 H31A O36 0.89 2.62 3.48(2) 165.1 2_676
N31 H31B N10 0.89 2.47 3.21(2) 140.7 2_776
N31 H31C Se16 0.89 3.10 3.643(15) 121.6 2_676
N31 H31C N9 0.89 2.71 3.40(2) 135.9 2_676
N32 H32A O35 0.89 2.33 3.14(2) 150.8 2_666
N32 H32B Se4 0.89 2.70 3.573(17) 168.2 2_666
N32 H32C N1 0.89 2.64 3.31(2) 132.9 2_666
N33 H33A N9 0.89 2.54 3.39(2) 159.1 2_676
N33 H33B Se9 0.89 2.86 3.738(15) 168.6 1_455
N33 H33B Se12 0.89 3.07 3.527(15) 114.0 1_455
N33 H33C Se16 0.89 3.05 3.651(15) 127.0 2_676
N34 H34A N3 0.89 2.67 3.56(2) 173.6 2_666
N34 H34B N7 0.89 2.22 3.10(2) 172.6 1_455
N13 H13B Se8 0.89 3.00 3.525(13) 119.2 2_667
N13 H13B N11 0.89 2.30 3.01(2) 136.0 2_767
N13 H13C Se15 0.89 2.66 3.530(13) 166.0 2_667
N14 H14A Se15 0.89 3.00 3.648(14) 131.0 2_667
N14 H14B Se13 0.89 3.01 3.542(14) 120.5 2_767
N14 H14C O38 0.89 2.60 3.45(2) 159.6 2_667
N15 H15A N6 0.89 2.35 3.22(2) 165.6 2_667
N15 H15B O37 0.89 2.43 3.21(2) 146.7 1_656
N15 H15C N11 0.89 2.49 3.31(2) 152.7 2_767
N16 H16A Se6 0.89 2.96 3.738(16) 146.5 .
N16 H16B Se5 0.89 2.96 3.702(17) 142.6 .
N17 H17B O37 0.89 2.08 2.93(2) 157.8 1_556
N17 H17C N4 0.89 2.40 3.24(2) 157.5 2_667
N18 H18B Se6 0.89 2.92 3.696(19) 147.1 2_567
N18 H18B Se7 0.89 2.90 3.587(15) 135.5 2_567
N18 H18C O39 0.89 2.60 3.36(2) 143.8 2_666
N19 H19B Se15 0.89 2.88 3.639(14) 144.4 2_666
N20 H20B N3 0.89 2.45 3.10(2) 130.7 2_666
N20 H20C N11 0.89 2.32 3.04(2) 137.4 2_766
N21 H21B N11 0.89 2.41 3.24(2) 155.0 .
N21 H21C Se7 0.89 2.75 3.542(13) 148.4 1_655
N21 H21C Se8 0.89 3.10 3.758(13) 132.4 1_655
N22 H22B Se4 0.89 2.79 3.663(17) 165.6 .
N22 H22C N8 0.89 2.53 3.27(2) 141.3 .
N23 H23A Se10 0.89 2.92 3.679(16) 144.7 2_766
N23 H23B N3 0.89 2.63 3.42(2) 149.5 1_655
N23 H23B Se11 0.89 2.95 3.604(14) 131.3 2_766
N23 H23C Se10 0.89 2.83 3.667(16) 158.2 .
N24 H24B Se7 0.89 2.97 3.547(16) 124.0 1_655
N24 H24C N7 0.89 2.33 3.13(2) 149.9 2_766
N25 H25A Se1 0.89 2.91 3.671(15) 144.5 .
N25 H25B O35 0.89 2.47 3.32(2) 160.2 .
N26 H26A O38 0.89 2.38 3.21(2) 156.6 1_645
N26 H26B Se16 0.89 3.00 3.510(15) 118.3 1_545
N26 H26C Se13 0.89 2.89 3.580(15) 135.5 1_545
N27 H27C Se6 0.89 2.96 3.527(16) 123.1 2_657
N28 H28A N2 0.89 2.47 3.27(2) 150.4 2_657
N28 H28C N2 0.89 2.30 3.10(2) 150.7 1_655
N29 H29A O39 0.89 2.42 3.24(3) 151.7 2_756
N29 H29C O38 0.89 2.34 3.22(3) 171.8 1_645
N30 H30A Se3 0.89 3.07 3.860(16) 148.9 2_666
N30 H30B Se11 0.89 3.12 4.004(17) 171.2 .
N30 H30C N10 0.89 2.23 3.05(2) 152.8 2_776
N31 H31A O36 0.89 2.62 3.48(2) 165.1 2_676
N31 H31B N10 0.89 2.47 3.21(2) 140.7 2_776
N31 H31C Se16 0.89 3.10 3.643(15) 121.6 2_676
N32 H32A O35 0.89 2.33 3.14(2) 150.8 2_666
N32 H32B Se4 0.89 2.70 3.573(17) 168.2 2_666
N32 H32C N1 0.89 2.64 3.31(2) 132.9 2_666
N33 H33A N9 0.89 2.54 3.39(2) 159.1 2_676
N33 H33B Se9 0.89 2.86 3.738(15) 168.6 1_455
N33 H33B Se12 0.89 3.07 3.527(15) 114.0 1_455
N33 H33C Se16 0.89 3.05 3.651(15) 127.0 2_676
N34 H34A N3 0.89 2.67 3.56(2) 173.6 2_666
N34 H34B N7 0.89 2.22 3.10(2) 172.6 1_455
N13 H13B Se8 0.89 3.00 3.525(13) 119.2 2_667
N13 H13B N11 0.89 2.30 3.01(2) 136.0 2_767
N13 H13C Se15 0.89 2.66 3.530(13) 166.0 2_667
N14 H14A Se15 0.89 3.00 3.648(14) 131.0 2_667
N14 H14B Se13 0.89 3.01 3.542(14) 120.5 2_767
N14 H14C O38 0.89 2.60 3.45(2) 159.6 2_667
N15 H15A N6 0.89 2.35 3.22(2) 165.6 2_667
N15 H15B O37 0.89 2.43 3.21(2) 146.7 1_656
N15 H15C N11 0.89 2.49 3.31(2) 152.7 2_767
N16 H16A Se6 0.89 2.96 3.738(16) 146.5 .
N16 H16B Se5 0.89 2.96 3.702(17) 142.6 .
N17 H17B O37 0.89 2.08 2.93(2) 157.8 1_556
N17 H17C N4 0.89 2.40 3.24(2) 157.5 2_667
N18 H18B Se6 0.89 2.92 3.696(19) 147.1 2_567
N18 H18B Se7 0.89 2.90 3.587(15) 135.5 2_567
N18 H18C O39 0.89 2.60 3.36(2) 143.8 2_666
N19 H19B Se15 0.89 2.88 3.639(14) 144.4 2_666
N20 H20B N3 0.89 2.45 3.10(2) 130.7 2_666
N20 H20C N11 0.89 2.32 3.04(2) 137.4 2_766
N21 H21B N11 0.89 2.41 3.24(2) 155.0 .
N21 H21C Se7 0.89 2.75 3.542(13) 148.4 1_655
N21 H21C Se8 0.89 3.10 3.758(13) 132.4 1_655
N22 H22B Se4 0.89 2.79 3.663(17) 165.6 .
N22 H22C N8 0.89 2.53 3.27(2) 141.3 .
N23 H23A Se10 0.89 2.92 3.679(16) 144.7 2_766
N23 H23B N3 0.89 2.63 3.42(2) 149.5 1_655
N23 H23B Se11 0.89 2.95 3.604(14) 131.3 2_766
N23 H23C Se10 0.89 2.83 3.667(16) 158.2 .
N24 H24B Se7 0.89 2.97 3.547(16) 124.0 1_655
N24 H24C N7 0.89 2.33 3.13(2) 149.9 2_766
N25 H25A Se1 0.89 2.91 3.671(15) 144.5 .
N25 H25B O35 0.89 2.47 3.32(2) 160.2 .
N26 H26A O38 0.89 2.38 3.21(2) 156.6 1_645
N26 H26B Se16 0.89 3.00 3.510(15) 118.3 1_545
N26 H26C Se13 0.89 2.89 3.580(15) 135.5 1_545
N27 H27C Se6 0.89 2.96 3.527(16) 123.1 2_657
N28 H28A N2 0.89 2.47 3.27(2) 150.4 2_657
N28 H28C N2 0.89 2.30 3.10(2) 150.7 1_655
N29 H29A O39 0.89 2.42 3.24(3) 151.7 2_756
N29 H29C O38 0.89 2.34 3.22(3) 171.8 1_645
N30 H30A Se3 0.89 3.07 3.860(16) 148.9 2_666
N30 H30B Se11 0.89 3.12 4.004(17) 171.2 .
N30 H30C N10 0.89 2.23 3.05(2) 152.8 2_776
N31 H31A O36 0.89 2.62 3.48(2) 165.1 2_676
N31 H31B N10 0.89 2.47 3.21(2) 140.7 2_776
N31 H31C Se16 0.89 3.10 3.643(15) 121.6 2_676
N32 H32A O35 0.89 2.33 3.14(2) 150.8 2_666
N32 H32B Se4 0.89 2.70 3.573(17) 168.2 2_666
N32 H32C N1 0.89 2.64 3.31(2) 132.9 2_666
N33 H33A N9 0.89 2.54 3.39(2) 159.1 2_676
N33 H33B Se9 0.89 2.86 3.738(15) 168.6 1_455
N33 H33B Se12 0.89 3.07 3.527(15) 114.0 1_455
N33 H33C Se16 0.89 3.05 3.651(15) 127.0 2_676
N34 H34A N3 0.89 2.67 3.56(2) 173.6 2_666
N34 H34B N7 0.89 2.22 3.10(2) 172.6 1_455

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR PL39_150K                                              #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_PLM51
_database_code_depnum_ccdc_archive 'CCDC 1824889'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT972_PLM51               
;
PROBLEM: Check Calcd Resid. Dens.  0.49A   From I1             -2.71 eA-3
RESPONSE: The non-ideal quality of the crystals of 4 resulted in
some chemically meaningless residual density peaks in proximity of heavy atoms.
These peaks are, however, very small in comparison with
corresponding heavy atom.
;
_vrf_PLAT973_PLM51               
;
PROBLEM:  Check Calcd Positive Resid. Density on       Re1       1.87 eA-3
RESPONSE: The non-ideal quality of the crystals of 4 resulted in
some chemically meaningless residual density peaks in proximity of heavy atoms.
These peaks are, however, very small in comparison with
corresponding heavy atom.
;

#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 H36 Cd3 I Mo3 N18 Re3 Se8'
_chemical_formula_sum            'C6 H36 Cd3 I Mo3 N18 Re3 Se8'
_chemical_formula_weight         2302.73
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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+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, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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+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'

_cell_length_a                   15.3596(14)
_cell_length_b                   15.3596
_cell_length_c                   15.3897(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3144.3(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9336
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3054
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    18.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_T_max  0.073

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0416
_diffrn_reflns_av_uneti/neti     0.0222
_diffrn_reflns_number            12940
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.058
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             1609
_reflns_number_gt                1488
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+71.9833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00029(3)
_refine_ls_number_reflns         1609
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.876
_refine_diff_density_min         -2.650
_refine_diff_density_rms         0.246

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Mo1 Mo 0.07822(2) 0.11229(2) 0.07010(2) 0.00824(12) Uani 0.5 1 d . . P . .
Re1 Re 0.07822(2) 0.11229(2) 0.07010(2) 0.00824(12) Uani 0.5 1 d . . P . .
Se1 Se 0.0000 0.0000 0.20263(5) 0.0148(2) Uani 1 3 d S T P . .
Se2 Se 0.21530(4) 0.06525(4) 0.06809(3) 0.01530(15) Uani 1 1 d . . . . .
C1 C 0.1681(4) 0.2442(4) 0.1469(4) 0.0200(11) Uani 1 1 d . . . . .
N1 N 0.2134(4) 0.3148(4) 0.1879(4) 0.0300(12) Uani 1 1 d . . . . .
Cd1 Cd 0.1667 0.3333 0.3333 0.02118(17) Uani 1 2 d S . P . .
N2 N 0.1919(5) 0.2020(5) 0.3686(4) 0.0398(14) Uani 1 1 d . . . . .
H2A H 0.2314 0.2182 0.4167 0.060 Uiso 1 1 calc R U . . .
H2B H 0.2226 0.1898 0.3235 0.060 Uiso 1 1 calc R U . . .
H2C H 0.1316 0.1461 0.3795 0.060 Uiso 1 1 calc R U . . .
N3 N 0.3381(5) 0.4410(6) 0.3609(5) 0.0499(19) Uani 1 1 d . . . . .
H3A H 0.3455 0.4859 0.4029 0.075 Uiso 1 1 calc R U . . .
H3B H 0.3692 0.4745 0.3114 0.075 Uiso 1 1 calc R U . . .
H3C H 0.3663 0.4043 0.3792 0.075 Uiso 1 1 calc R U . . .
I1 I 0.0000 0.0000 0.5000 0.0425(3) Uani 1 6 d S T P . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Mo1 C1 2.147(6) . ?
Mo1 Se2 2.5439(6) 2 ?
Mo1 Se2 2.5451(6) . ?
Mo1 Se2 2.5491(6) 12 ?
Mo1 Se1 2.5508(7) . ?
Mo1 Re1 2.6459(5) 12 ?
Mo1 Mo1 2.6459(5) 12 ?
Mo1 Mo1 2.6460(5) 11 ?
Mo1 Re1 2.6460(5) 11 ?
Mo1 Mo1 2.6529(5) 2 ?
Mo1 Re1 2.6529(5) 2 ?
Mo1 Re1 2.6530(5) 3 ?
Se1 Re1 2.5507(7) 2 ?
Se1 Mo1 2.5507(7) 2 ?
Se1 Re1 2.5507(7) 3 ?
Se1 Mo1 2.5507(7) 3 ?
Se2 Re1 2.5439(6) 3 ?
Se2 Mo1 2.5439(6) 3 ?
Se2 Mo1 2.5491(6) 11 ?
Se2 Re1 2.5491(6) 11 ?
C1 N1 1.142(8) . ?
N1 Cd1 2.411(5) . ?
Cd1 N2 2.301(6) 16 ?
Cd1 N2 2.301(6) . ?
Cd1 N3 2.344(6) 16 ?
Cd1 N3 2.344(6) . ?
Cd1 N1 2.411(5) 16 ?

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
C1 Mo1 Se2 90.78(16) . 2 ?
C1 Mo1 Se2 92.36(16) . . ?
Se2 Mo1 Se2 176.834(18) 2 . ?
C1 Mo1 Se2 89.94(15) . 12 ?
Se2 Mo1 Se2 90.219(13) 2 12 ?
Se2 Mo1 Se2 90.192(13) . 12 ?
C1 Mo1 Se1 93.51(15) . . ?
Se2 Mo1 Se1 89.714(13) 2 . ?
Se2 Mo1 Se1 89.687(13) . . ?
Se2 Mo1 Se1 176.553(19) 12 . ?
C1 Mo1 Re1 133.13(16) . 12 ?
Se2 Mo1 Re1 58.796(13) 2 12 ?
Se2 Mo1 Re1 118.943(15) . 12 ?
Se2 Mo1 Re1 58.633(16) 12 12 ?
Se1 Mo1 Re1 118.571(13) . 12 ?
C1 Mo1 Mo1 133.13(16) . 12 ?
Se2 Mo1 Mo1 58.796(13) 2 12 ?
Se2 Mo1 Mo1 118.943(15) . 12 ?
Se2 Mo1 Mo1 58.633(16) 12 12 ?
Se1 Mo1 Mo1 118.571(13) . 12 ?
Re1 Mo1 Mo1 0.0 12 12 ?
C1 Mo1 Mo1 134.21(15) . 11 ?
Se2 Mo1 Mo1 118.959(15) 2 11 ?
Se2 Mo1 Mo1 58.782(13) . 11 ?
Se2 Mo1 Mo1 58.605(16) 12 11 ?
Se1 Mo1 Mo1 118.569(13) . 11 ?
Re1 Mo1 Mo1 60.2 12 11 ?
Mo1 Mo1 Mo1 60.174(13) 12 11 ?
C1 Mo1 Re1 134.21(15) . 11 ?
Se2 Mo1 Re1 118.959(15) 2 11 ?
Se2 Mo1 Re1 58.782(13) . 11 ?
Se2 Mo1 Re1 58.605(16) 12 11 ?
Se1 Mo1 Re1 118.569(13) . 11 ?
Re1 Mo1 Re1 60.174(13) 12 11 ?
Mo1 Mo1 Re1 60.174(13) 12 11 ?
Mo1 Mo1 Re1 0.000(13) 11 11 ?
C1 Mo1 Mo1 135.74(15) . 2 ?
Se2 Mo1 Mo1 58.601(15) 2 2 ?
Se2 Mo1 Mo1 118.553(15) . 2 ?
Se2 Mo1 Mo1 118.534(14) 12 2 ?
Se1 Mo1 Mo1 58.665(10) . 2 ?
Re1 Mo1 Mo1 59.9 12 2 ?
Mo1 Mo1 Mo1 59.914(7) 12 2 ?
Mo1 Mo1 Mo1 90.0 11 2 ?
Re1 Mo1 Mo1 90.0 11 2 ?
C1 Mo1 Re1 135.74(15) . 2 ?
Se2 Mo1 Re1 58.601(15) 2 2 ?
Se2 Mo1 Re1 118.553(15) . 2 ?
Se2 Mo1 Re1 118.534(14) 12 2 ?
Se1 Mo1 Re1 58.665(10) . 2 ?
Re1 Mo1 Re1 59.914(7) 12 2 ?
Mo1 Mo1 Re1 59.914(7) 12 2 ?
Mo1 Mo1 Re1 90.0 11 2 ?
Re1 Mo1 Re1 90.0 11 2 ?
Mo1 Mo1 Re1 0.000(18) 2 2 ?
C1 Mo1 Re1 136.86(16) . 3 ?
Se2 Mo1 Re1 118.596(15) 2 3 ?
Se2 Mo1 Re1 58.559(15) . 3 ?
Se2 Mo1 Re1 118.506(14) 12 3 ?
Se1 Mo1 Re1 58.665(10) . 3 ?
Re1 Mo1 Re1 90.0 12 3 ?
Mo1 Mo1 Re1 90.0 12 3 ?
Mo1 Mo1 Re1 59.913(7) 11 3 ?
Re1 Mo1 Re1 59.913(7) 11 3 ?
Mo1 Mo1 Re1 59.999(1) 2 3 ?
Re1 Mo1 Re1 59.999(1) 2 3 ?
Re1 Se1 Mo1 0.0 2 2 ?
Re1 Se1 Re1 62.67(2) 2 3 ?
Mo1 Se1 Re1 62.67(2) 2 3 ?
Re1 Se1 Mo1 62.7 2 3 ?
Mo1 Se1 Mo1 62.67(2) 2 3 ?
Re1 Se1 Mo1 0.0 3 3 ?
Re1 Se1 Mo1 62.7 2 . ?
Mo1 Se1 Mo1 62.67(2) 2 . ?
Re1 Se1 Mo1 62.7 3 . ?
Mo1 Se1 Mo1 62.67(2) 3 . ?
Re1 Se2 Mo1 0.0 3 3 ?
Re1 Se2 Mo1 62.8 3 . ?
Mo1 Se2 Mo1 62.841(16) 3 . ?
Re1 Se2 Mo1 62.6 3 11 ?
Mo1 Se2 Mo1 62.601(15) 3 11 ?
Mo1 Se2 Mo1 62.585(15) . 11 ?
Re1 Se2 Re1 62.601(15) 3 11 ?
Mo1 Se2 Re1 62.601(15) 3 11 ?
Mo1 Se2 Re1 62.6 . 11 ?
Mo1 Se2 Re1 0.000(14) 11 11 ?
N1 C1 Mo1 177.8(6) . . ?
C1 N1 Cd1 123.3(5) . . ?
N2 Cd1 N2 180.0 16 . ?
N2 Cd1 N3 87.3(3) 16 16 ?
N2 Cd1 N3 92.7(3) . 16 ?
N2 Cd1 N3 92.7(3) 16 . ?
N2 Cd1 N3 87.3(3) . . ?
N3 Cd1 N3 180.0 16 . ?
N2 Cd1 N1 85.7(2) 16 16 ?
N2 Cd1 N1 94.3(2) . 16 ?
N3 Cd1 N1 87.5(2) 16 16 ?
N3 Cd1 N1 92.5(2) . 16 ?
N2 Cd1 N1 94.3(2) 16 . ?
N2 Cd1 N1 85.7(2) . . ?
N3 Cd1 N1 92.5(2) 16 . ?
N3 Cd1 N1 87.5(2) . . ?
N1 Cd1 N1 180.0 16 . ?

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR PLM51                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: aqueous ammonia'
####################################################################### 
# 
# 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_PLM50
_database_code_depnum_ccdc_archive 'CCDC 1824887'
_audit_update_record             
;
2018-02-20 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

################################################################################
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
#         CIF file created and formatted by CRYSCALC (ver. Nov. 2017)          #
#                                                                              #
# Date of archive creation: 19-12-2017 at 14:57:30                             #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Input CIF files:                                                             #
#  1. job.cif                                                                  #
#  2. import.cif                                                               #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of experiment: 30 octobre 2017                                          #
# Experimenter      : Pierric Lemoine                                          #
#                                                                              #
# Instrument        : D8 VENTURE Bruker AXS                                    #
# Laboratory        : CDIFX Rennes                                             #
# Sample ID         : PLM50                                                    #
# Proposer          : P. Lemoine [CSM/ISCR]                                    #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################

#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        {[Cd(NH3)4]3[Re3Mo3Se8(CN)6]}Cl
_chemical_formula_moiety         'C6 H36 Cd3 Cl Mo3 N18 Re3 Se8'
_chemical_formula_sum            'C6 H36 Cd3 Cl Mo3 N18 Re3 Se8'
_chemical_formula_weight         2211.28
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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+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, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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+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'

_cell_length_a                   15.0363(8)
_cell_length_b                   15.0363(8)
_cell_length_c                   15.3935(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3014.0(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4164
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.46
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2946
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    18.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_T_max  0.471

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0329
_diffrn_reflns_av_uneti/neti     0.0286
_diffrn_reflns_number            6288
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.074
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             1533
_reflns_number_gt                1302
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+41.2567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000081(19)
_refine_ls_number_reflns         1533
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.223

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 '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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Mo1 Mo 0.08236(2) 0.11374(2) 0.07014(2) 0.00896(12) Uani 0.5 1 d . . P . .
Re1 Re 0.08236(2) 0.11374(2) 0.07014(2) 0.00896(12) Uani 0.5 1 d . . P . .
Se1 Se 0.0000 0.0000 0.20247(7) 0.0156(2) Uani 1 3 d S T P . .
Se2 Se 0.21827(4) 0.06030(5) 0.06759(4) 0.01582(16) Uani 1 1 d . . . . .
C1 C 0.1763(5) 0.2461(5) 0.1487(4) 0.0193(13) Uani 1 1 d . . . . .
N1 N 0.2244(4) 0.3170(4) 0.1907(4) 0.0273(13) Uani 1 1 d . . . . .
Cd1 Cd 0.1667 0.3333 0.3333 0.02623(19) Uani 1 2 d S . P . .
N2 N 0.1752(5) 0.1899(5) 0.3777(5) 0.0392(16) Uani 1 1 d . . . . .
H2A H 0.1128 0.1401 0.3928 0.059 Uiso 1 1 calc R U . . .
H2B H 0.2172 0.2064 0.4231 0.059 Uiso 1 1 calc R U . . .
H2C H 0.1988 0.1684 0.3343 0.059 Uiso 1 1 calc R U . . .
N3 N 0.3389(5) 0.4327(6) 0.3706(5) 0.0472(19) Uani 1 1 d . . . . .
H3A H 0.3531 0.4030 0.4143 0.071 Uiso 1 1 calc R U . . .
H3B H 0.3519 0.4949 0.3867 0.071 Uiso 1 1 calc R U . . .
H3C H 0.3777 0.4382 0.3250 0.071 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0000 0.0000 0.5000 0.0530(14) Uani 1 6 d S T P . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Mo1 C1 2.146(6) . ?
Mo1 Se2 2.5428(6) . ?
Mo1 Se2 2.5440(7) 12 ?
Mo1 Se2 2.5440(6) 2 ?
Mo1 Se1 2.5475(9) . ?
Mo1 Re1 2.6465(5) 12 ?
Mo1 Mo1 2.6465(5) 12 ?
Mo1 Mo1 2.6465(5) 11 ?
Mo1 Re1 2.6465(5) 11 ?
Mo1 Re1 2.6498(5) 2 ?
Mo1 Mo1 2.6498(5) 2 ?
Mo1 Re1 2.6498(5) 3 ?
Se1 Re1 2.5475(9) 2 ?
Se1 Mo1 2.5475(9) 2 ?
Se1 Re1 2.5475(9) 3 ?
Se1 Mo1 2.5475(9) 3 ?
Se2 Re1 2.5439(7) 11 ?
Se2 Mo1 2.5439(7) 11 ?
Se2 Re1 2.5440(6) 3 ?
Se2 Mo1 2.5440(6) 3 ?
C1 N1 1.143(8) . ?
N1 Cd1 2.418(6) . ?
Cd1 N3 2.323(7) 16 ?
Cd1 N3 2.324(7) . ?
Cd1 N2 2.326(6) 16 ?
Cd1 N2 2.326(6) . ?
Cd1 N1 2.418(6) 16 ?

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
C1 Mo1 Se2 92.37(16) . . ?
C1 Mo1 Se2 90.76(17) . 12 ?
Se2 Mo1 Se2 90.050(16) . 12 ?
C1 Mo1 Se2 90.94(16) . 2 ?
Se2 Mo1 Se2 176.69(2) . 2 ?
Se2 Mo1 Se2 90.022(16) 12 2 ?
C1 Mo1 Se1 92.60(17) . . ?
Se2 Mo1 Se1 89.882(16) . . ?
Se2 Mo1 Se1 176.64(2) 12 . ?
Se2 Mo1 Se1 89.853(16) 2 . ?
C1 Mo1 Re1 133.80(17) . 12 ?
Se2 Mo1 Re1 118.743(18) . 12 ?
Se2 Mo1 Re1 58.626(18) 12 12 ?
Se2 Mo1 Re1 58.657(15) 2 12 ?
Se1 Mo1 Re1 118.613(15) . 12 ?
C1 Mo1 Mo1 133.80(17) . 12 ?
Se2 Mo1 Mo1 118.743(18) . 12 ?
Se2 Mo1 Mo1 58.626(18) 12 12 ?
Se2 Mo1 Mo1 58.657(15) 2 12 ?
Se1 Mo1 Mo1 118.613(15) . 12 ?
Re1 Mo1 Mo1 0.0 12 12 ?
C1 Mo1 Mo1 134.83(16) . 11 ?
Se2 Mo1 Mo1 58.670(15) . 11 ?
Se2 Mo1 Mo1 58.659(18) 12 11 ?
Se2 Mo1 Mo1 118.729(18) 2 11 ?
Se1 Mo1 Mo1 118.612(15) . 11 ?
Re1 Mo1 Mo1 60.1 12 11 ?
Mo1 Mo1 Mo1 60.083(15) 12 11 ?
C1 Mo1 Re1 134.83(16) . 11 ?
Se2 Mo1 Re1 58.670(15) . 11 ?
Se2 Mo1 Re1 58.659(18) 12 11 ?
Se2 Mo1 Re1 118.729(18) 2 11 ?
Se1 Mo1 Re1 118.612(15) . 11 ?
Re1 Mo1 Re1 60.083(15) 12 11 ?
Mo1 Mo1 Re1 60.083(15) 12 11 ?
Mo1 Mo1 Re1 0.000(14) 11 11 ?
C1 Mo1 Re1 135.15(16) . 2 ?
Se2 Mo1 Re1 118.621(17) . 2 ?
Se2 Mo1 Re1 118.576(16) 12 2 ?
Se2 Mo1 Re1 58.582(17) 2 2 ?
Se1 Mo1 Re1 58.662(13) . 2 ?
Re1 Mo1 Re1 59.960(8) 12 2 ?
Mo1 Mo1 Re1 59.960(8) 12 2 ?
Mo1 Mo1 Re1 90.0 11 2 ?
Re1 Mo1 Re1 90.0 11 2 ?
C1 Mo1 Mo1 135.15(16) . 2 ?
Se2 Mo1 Mo1 118.621(17) . 2 ?
Se2 Mo1 Mo1 118.576(16) 12 2 ?
Se2 Mo1 Mo1 58.582(17) 2 2 ?
Se1 Mo1 Mo1 58.662(13) . 2 ?
Re1 Mo1 Mo1 60.0 12 2 ?
Mo1 Mo1 Mo1 59.960(8) 12 2 ?
Mo1 Mo1 Mo1 90.0 11 2 ?
Re1 Mo1 Mo1 90.0 11 2 ?
Re1 Mo1 Mo1 0.0 2 2 ?
C1 Mo1 Re1 136.19(17) . 3 ?
Se2 Mo1 Re1 58.629(17) . 3 ?
Se2 Mo1 Re1 118.607(15) 12 3 ?
Se2 Mo1 Re1 118.575(17) 2 3 ?
Se1 Mo1 Re1 58.662(12) . 3 ?
Re1 Mo1 Re1 90.0 12 3 ?
Mo1 Mo1 Re1 90.0 12 3 ?
Mo1 Mo1 Re1 59.959(8) 11 3 ?
Re1 Mo1 Re1 59.959(8) 11 3 ?
Re1 Mo1 Re1 60.0 2 3 ?
Mo1 Mo1 Re1 60.0 2 3 ?
Re1 Se1 Mo1 0.0 2 2 ?
Re1 Se1 Re1 62.68(2) 2 3 ?
Mo1 Se1 Re1 62.68(2) 2 3 ?
Re1 Se1 Mo1 62.7 2 3 ?
Mo1 Se1 Mo1 62.68(2) 2 3 ?
Re1 Se1 Mo1 0.0 3 3 ?
Re1 Se1 Mo1 62.7 2 . ?
Mo1 Se1 Mo1 62.68(2) 2 . ?
Re1 Se1 Mo1 62.7 3 . ?
Mo1 Se1 Mo1 62.68(2) 3 . ?
Mo1 Se2 Re1 62.7 . 11 ?
Mo1 Se2 Mo1 62.703(18) . 11 ?
Re1 Se2 Mo1 0.0 11 11 ?
Mo1 Se2 Re1 62.8 . 3 ?
Re1 Se2 Re1 62.686(18) 11 3 ?
Mo1 Se2 Re1 62.686(18) 11 3 ?
Mo1 Se2 Mo1 62.789(18) . 3 ?
Re1 Se2 Mo1 62.7 11 3 ?
Mo1 Se2 Mo1 62.686(18) 11 3 ?
Re1 Se2 Mo1 0.0 3 3 ?
N1 C1 Mo1 178.3(6) . . ?
C1 N1 Cd1 121.1(5) . . ?
N3 Cd1 N3 180.0(4) 16 . ?
N3 Cd1 N2 87.9(3) 16 16 ?
N3 Cd1 N2 92.1(3) . 16 ?
N3 Cd1 N2 92.1(3) 16 . ?
N3 Cd1 N2 87.9(3) . . ?
N2 Cd1 N2 180.0 16 . ?
N3 Cd1 N1 87.0(2) 16 16 ?
N3 Cd1 N1 93.0(2) . 16 ?
N2 Cd1 N1 89.1(2) 16 16 ?
N2 Cd1 N1 90.9(2) . 16 ?
N3 Cd1 N1 93.0(2) 16 . ?
N3 Cd1 N1 87.0(2) . . ?
N2 Cd1 N1 90.9(2) 16 . ?
N2 Cd1 N1 89.1(2) . . ?
N1 Cd1 N1 180.0 16 . ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: aqueous ammonia'
####################################################################### 
# 
# 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_PLM34
_database_code_depnum_ccdc_archive 'CCDC 1824888'
_audit_update_record             
;
2018-02-20 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

################################################################################
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
#         CIF file created and formatted by CRYSCALC (ver. Nov. 2017)          #
#                                                                              #
# Date of archive creation: 19-12-2017 at 14:56:25                             #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Input CIF files:                                                             #
#  1. job.cif                                                                  #
#  2. import.cif                                                               #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
# Date of experiment: 23 mars 2017                                             #
# Experimenter      : Pierric Lemoine                                          #
#                                                                              #
# Instrument        : D8 VENTURE Bruker AXS                                    #
# Laboratory        : CDIFX Rennes                                             #
# Sample ID         : PLM34                                                    #
# Proposer          : P. Lemoine [CSM/ISCR]                                    #
#                                                                              #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################

#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        {[Cd(NH3)4]3[Re3Mo3Se8(CN)6]}Br
_chemical_formula_moiety         'C6 H36 Br Cd3 Mo3 N18 Re3 Se8'
_chemical_formula_sum            'C6 H36 Br Cd3 Mo3 N18 Re3 Se8'
_chemical_formula_weight         2255.74
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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+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, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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+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'

_cell_length_a                   15.2258(10)
_cell_length_b                   15.2258(10)
_cell_length_c                   15.3834(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3088.5(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8736
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    19.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_T_max  0.177

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0422
_diffrn_reflns_av_uneti/neti     0.0190
_diffrn_reflns_number            14709
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             1571
_reflns_number_gt                1440
_reflns_threshold_expression     >2sigma(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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²+15.3152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000168(11)
_refine_ls_number_reflns         1571
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0148
_refine_ls_wR_factor_ref         0.0349
_refine_ls_wR_factor_gt          0.0340
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.123

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Br Br -0.2901 2.4595 '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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Mo1 Mo 0.03186(2) 0.11268(2) 0.07020(2) 0.01010(6) Uani 0.5 1 d . . P . .
Re1 Re 0.03186(2) 0.11268(2) 0.07020(2) 0.01010(6) Uani 0.5 1 d . . P . .
Se1 Se 0.0000 0.0000 0.20303(3) 0.01339(10) Uani 1 3 d S T P . .
Se2 Se 0.21634(2) 0.15514(2) 0.06796(2) 0.01406(7) Uani 1 1 d . . . . .
C1 C 0.0710(2) 0.2449(2) 0.14772(18) 0.0173(6) Uani 1 1 d . . . . .
N1 N 0.0948(2) 0.3156(2) 0.18978(18) 0.0267(6) Uani 1 1 d . . . . .
Cd1 Cd 0.1667 0.3333 0.3333 0.01921(8) Uani 1 2 d S . P . .
N2 N 0.0137(2) 0.1952(2) 0.3738(2) 0.0355(7) Uani 1 1 d . . . . .
H2A H 0.0243 0.1468 0.3946 0.053 Uiso 1 1 calc R U . . .
H2B H -0.0271 0.1718 0.3278 0.053 Uiso 1 1 calc R U . . .
H2C H -0.0151 0.2139 0.4147 0.053 Uiso 1 1 calc R U . . .
N3 N 0.0965(3) 0.4356(3) 0.3675(2) 0.0411(8) Uani 1 1 d . . . . .
H3A H 0.1446 0.4944 0.3892 0.062 Uiso 1 1 calc R U . . .
H3B H 0.0475 0.4043 0.4067 0.062 Uiso 1 1 calc R U . . .
H3C H 0.0709 0.4470 0.3197 0.062 Uiso 1 1 calc R U . . .
Br1 Br 0.0000 0.0000 0.5000 0.0476(3) Uani 1 6 d S T P . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Mo1 C1 2.152(3) . ?
Mo1 Se2 2.5476(3) 2 ?
Mo1 Se2 2.5482(3) . ?
Mo1 Se2 2.5501(3) 12 ?
Mo1 Se1 2.5537(4) . ?
Mo1 Re1 2.6480(3) 12 ?
Mo1 Mo1 2.6480(3) 12 ?
Mo1 Mo1 2.6480(3) 11 ?
Mo1 Re1 2.6480(3) 11 ?
Mo1 Mo1 2.6531(3) 3 ?
Mo1 Re1 2.6531(3) 3 ?
Mo1 Mo1 2.6531(3) 2 ?
Se1 Re1 2.5537(4) 3 ?
Se1 Mo1 2.5537(4) 3 ?
Se1 Re1 2.5537(4) 2 ?
Se1 Mo1 2.5537(4) 2 ?
Se2 Re1 2.5475(3) 3 ?
Se2 Mo1 2.5475(3) 3 ?
Se2 Mo1 2.5501(3) 11 ?
Se2 Re1 2.5501(3) 11 ?
C1 N1 1.148(4) . ?
N1 Cd1 2.419(3) . ?
Cd1 N2 2.310(3) . ?
Cd1 N2 2.310(3) 16 ?
Cd1 N3 2.346(3) . ?
Cd1 N3 2.347(3) 16 ?
Cd1 N1 2.419(3) 16 ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?

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
C1 Mo1 Se2 92.26(8) . 2 ?
C1 Mo1 Se2 90.90(8) . . ?
Se2 Mo1 Se2 176.835(10) 2 . ?
C1 Mo1 Se2 90.11(8) . 12 ?
Se2 Mo1 Se2 90.122(7) 2 12 ?
Se2 Mo1 Se2 90.108(7) . 12 ?
C1 Mo1 Se1 93.20(8) . . ?
Se2 Mo1 Se1 89.800(7) 2 . ?
Se2 Mo1 Se1 89.787(7) . . ?
Se2 Mo1 Se1 176.686(10) 12 . ?
C1 Mo1 Re1 134.33(8) . 12 ?
Se2 Mo1 Re1 58.754(7) 2 12 ?
Se2 Mo1 Re1 118.861(9) . 12 ?
Se2 Mo1 Re1 58.673(9) 12 12 ?
Se1 Mo1 Re1 118.631(8) . 12 ?
C1 Mo1 Mo1 134.33(8) . 12 ?
Se2 Mo1 Mo1 58.754(7) 2 12 ?
Se2 Mo1 Mo1 118.861(9) . 12 ?
Se2 Mo1 Mo1 58.673(9) 12 12 ?
Se1 Mo1 Mo1 118.631(8) . 12 ?
Re1 Mo1 Mo1 0.0 12 12 ?
C1 Mo1 Mo1 133.37(8) . 11 ?
Se2 Mo1 Mo1 118.871(9) 2 11 ?
Se2 Mo1 Mo1 58.744(7) . 11 ?
Se2 Mo1 Mo1 58.658(10) 12 11 ?
Se1 Mo1 Mo1 118.631(8) . 11 ?
Re1 Mo1 Mo1 60.1 12 11 ?
Mo1 Mo1 Mo1 60.128(9) 12 11 ?
C1 Mo1 Re1 133.37(8) . 11 ?
Se2 Mo1 Re1 118.871(9) 2 11 ?
Se2 Mo1 Re1 58.744(7) . 11 ?
Se2 Mo1 Re1 58.658(10) 12 11 ?
Se1 Mo1 Re1 118.631(8) . 11 ?
Re1 Mo1 Re1 60.128(9) 12 11 ?
Mo1 Mo1 Re1 60.128(9) 12 11 ?
Mo1 Mo1 Re1 0.000(7) 11 11 ?
C1 Mo1 Mo1 135.63(8) . 3 ?
Se2 Mo1 Mo1 118.629(9) 2 3 ?
Se2 Mo1 Mo1 58.613(9) . 3 ?
Se2 Mo1 Mo1 118.583(8) 12 3 ?
Se1 Mo1 Mo1 58.703(6) . 3 ?
Re1 Mo1 Mo1 90.0 12 3 ?
Mo1 Mo1 Mo1 90.0 12 3 ?
Mo1 Mo1 Mo1 59.936(4) 11 3 ?
Re1 Mo1 Mo1 59.9 11 3 ?
C1 Mo1 Re1 135.63(8) . 3 ?
Se2 Mo1 Re1 118.629(9) 2 3 ?
Se2 Mo1 Re1 58.613(9) . 3 ?
Se2 Mo1 Re1 118.583(8) 12 3 ?
Se1 Mo1 Re1 58.703(6) . 3 ?
Re1 Mo1 Re1 90.0 12 3 ?
Mo1 Mo1 Re1 90.0 12 3 ?
Mo1 Mo1 Re1 59.936(4) 11 3 ?
Re1 Mo1 Re1 59.936(4) 11 3 ?
Mo1 Mo1 Re1 0.000(7) 3 3 ?
C1 Mo1 Mo1 136.62(8) . 2 ?
Se2 Mo1 Mo1 58.634(9) 2 2 ?
Se2 Mo1 Mo1 118.608(9) . 2 ?
Se2 Mo1 Mo1 118.597(8) 12 2 ?
Se1 Mo1 Mo1 58.704(6) . 2 ?
Re1 Mo1 Mo1 59.9 12 2 ?
Mo1 Mo1 Mo1 59.935(4) 12 2 ?
Mo1 Mo1 Mo1 90.0 11 2 ?
Re1 Mo1 Mo1 90.0 11 2 ?
Mo1 Mo1 Mo1 60.0 3 2 ?
Re1 Mo1 Mo1 60.0 3 2 ?
Re1 Se1 Mo1 0.0 3 3 ?
Re1 Se1 Re1 62.594(12) 3 2 ?
Mo1 Se1 Re1 62.594(12) 3 2 ?
Re1 Se1 Mo1 62.6 3 2 ?
Mo1 Se1 Mo1 62.594(12) 3 2 ?
Re1 Se1 Mo1 0.0 2 2 ?
Re1 Se1 Mo1 62.6 3 . ?
Mo1 Se1 Mo1 62.591(12) 3 . ?
Re1 Se1 Mo1 62.6 2 . ?
Mo1 Se1 Mo1 62.592(12) 2 . ?
Re1 Se2 Mo1 0.0 3 3 ?
Re1 Se2 Mo1 62.8 3 . ?
Mo1 Se2 Mo1 62.751(9) 3 . ?
Re1 Se2 Mo1 62.6 3 11 ?
Mo1 Se2 Mo1 62.591(9) 3 11 ?
Mo1 Se2 Mo1 62.584(9) . 11 ?
Re1 Se2 Re1 62.591(9) 3 11 ?
Mo1 Se2 Re1 62.591(9) 3 11 ?
Mo1 Se2 Re1 62.6 . 11 ?
Mo1 Se2 Re1 0.000(13) 11 11 ?
N1 C1 Mo1 177.8(3) . . ?
C1 N1 Cd1 122.1(2) . . ?
N2 Cd1 N2 180.0 . 16 ?
N2 Cd1 N3 87.55(13) . . ?
N2 Cd1 N3 92.45(13) 16 . ?
N2 Cd1 N3 92.45(13) . 16 ?
N2 Cd1 N3 87.55(13) 16 16 ?
N3 Cd1 N3 180.0 . 16 ?
N2 Cd1 N1 87.17(11) . . ?
N2 Cd1 N1 92.83(11) 16 . ?
N3 Cd1 N1 87.03(11) . . ?
N3 Cd1 N1 92.97(11) 16 . ?
N2 Cd1 N1 92.83(11) . 16 ?
N2 Cd1 N1 87.17(11) 16 16 ?
N3 Cd1 N1 92.97(11) . 16 ?
N3 Cd1 N1 87.03(11) 16 16 ?
N1 Cd1 N1 180.0 . 16 ?
Cd1 N2 H2A 109.5 . . ?
Cd1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Cd1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Cd1 N3 H3A 109.5 . . ?
Cd1 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Cd1 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: aqueous ammonia'
