# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_CsCrGeSe4en2
_database_code_depnum_ccdc_archive 'CCDC 1448112'
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        CsCr(en)2GeSe4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H16 Cr Cs Ge N4 Se4'
_chemical_formula_sum            'C4 H16 Cr Cs Ge N4 Se4'
_chemical_formula_weight         693.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   11.3115(6)
_cell_length_b                   12.3519(6)
_cell_length_c                   11.4514(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.359(4)
_cell_angle_gamma                90.00
_cell_volume                     1597.22(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(1)
_cell_measurement_reflns_used    2609
_cell_measurement_theta_min      3.9190
_cell_measurement_theta_max      28.8890

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    13.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3370
_exptl_absorpt_correction_T_max  0.4892
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5886
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3122
_reflns_number_gt                2568
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0379P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3122
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs 0.59500(5) 0.07805(4) 1.20736(4) 0.01773(15) Uani 1 1 d . . .
Cr Cr 0.53195(11) 0.32273(9) 0.82139(10) 0.0092(3) Uani 1 1 d . . .
Ge Ge 0.32078(7) 0.22899(6) 0.98241(6) 0.0102(2) Uani 1 1 d . . .
Se1 Se 0.51029(7) 0.30323(6) 1.03594(6) 0.01289(19) Uani 1 1 d . . .
Se2 Se 0.34994(7) 0.20808(6) 0.78031(6) 0.01168(19) Uani 1 1 d . . .
Se3 Se 0.17567(7) 0.35757(6) 1.01025(6) 0.0147(2) Uani 1 1 d . . .
Se4 Se 0.30162(7) 0.06009(5) 1.06928(6) 0.01054(19) Uani 1 1 d . . .
N1 N 0.5285(6) 0.3504(5) 0.6409(5) 0.0126(14) Uani 1 1 d . . .
H1A H 0.5964 0.3821 0.6219 0.015 Uiso 1 1 calc R . .
H1B H 0.5210 0.2872 0.6021 0.015 Uiso 1 1 calc R . .
N2 N 0.4321(6) 0.4646(5) 0.8152(5) 0.0129(14) Uani 1 1 d . . .
H2A H 0.3584 0.4501 0.8363 0.015 Uiso 1 1 calc R . .
H2B H 0.4649 0.5128 0.8665 0.015 Uiso 1 1 calc R . .
N4 N 0.6509(6) 0.1949(5) 0.8120(5) 0.0142(15) Uani 1 1 d . . .
H4A H 0.6335 0.1444 0.8650 0.017 Uiso 1 1 calc R . .
H4B H 0.6416 0.1644 0.7406 0.017 Uiso 1 1 calc R . .
N3 N 0.6921(6) 0.4072(5) 0.8525(5) 0.0161(15) Uani 1 1 d . . .
H3A H 0.7173 0.4329 0.7847 0.019 Uiso 1 1 calc R . .
H3B H 0.6814 0.4635 0.9006 0.019 Uiso 1 1 calc R . .
C1 C 0.4284(7) 0.4207(6) 0.6087(6) 0.0135(12) Uani 1 1 d . . .
H1C H 0.3551 0.3798 0.6091 0.016 Uiso 1 1 calc R . .
H1D H 0.4359 0.4491 0.5305 0.016 Uiso 1 1 calc R . .
C2 C 0.4260(7) 0.5126(6) 0.6955(6) 0.0135(12) Uani 1 1 d . . .
H2C H 0.4929 0.5605 0.6865 0.016 Uiso 1 1 calc R . .
H2D H 0.3537 0.5543 0.6825 0.016 Uiso 1 1 calc R . .
C3 C 0.7820(8) 0.3310(6) 0.9072(6) 0.0179(18) Uani 1 1 d . . .
H3C H 0.7642 0.3151 0.9872 0.021 Uiso 1 1 calc R . .
H3D H 0.8606 0.3626 0.9075 0.021 Uiso 1 1 calc R . .
C4 C 0.7760(7) 0.2276(7) 0.8333(7) 0.0177(18) Uani 1 1 d . . .
H4C H 0.8112 0.2404 0.7593 0.021 Uiso 1 1 calc R . .
H4D H 0.8200 0.1702 0.8740 0.021 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs 0.0191(3) 0.0149(3) 0.0193(3) -0.0010(2) 0.0017(2) 0.0014(2)
Cr 0.0120(7) 0.0072(6) 0.0090(6) 0.0007(5) 0.0060(5) -0.0014(5)
Ge 0.0142(5) 0.0072(4) 0.0097(4) 0.0005(3) 0.0065(3) -0.0022(3)
Se1 0.0171(5) 0.0118(4) 0.0103(4) -0.0004(3) 0.0051(3) -0.0055(3)
Se2 0.0157(5) 0.0102(4) 0.0099(4) -0.0011(3) 0.0070(3) -0.0045(3)
Se3 0.0202(5) 0.0097(4) 0.0151(4) 0.0010(3) 0.0084(3) 0.0023(3)
Se4 0.0128(4) 0.0068(4) 0.0127(4) 0.0012(3) 0.0068(3) -0.0001(3)
N1 0.014(4) 0.008(3) 0.016(3) -0.006(3) 0.010(3) -0.002(3)
N2 0.015(4) 0.009(3) 0.015(3) -0.008(3) 0.008(3) -0.004(3)
N4 0.021(4) 0.013(3) 0.010(3) 0.003(3) 0.006(3) 0.006(3)
N3 0.022(4) 0.014(3) 0.013(3) -0.002(3) 0.006(3) -0.004(3)
C1 0.016(3) 0.013(3) 0.012(3) -0.002(2) 0.006(2) -0.001(2)
C2 0.016(3) 0.013(3) 0.012(3) -0.002(2) 0.006(2) -0.001(2)
C3 0.021(5) 0.018(4) 0.015(4) 0.004(3) 0.005(4) -0.002(4)
C4 0.008(4) 0.025(4) 0.021(4) 0.010(4) 0.005(3) 0.006(4)

_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
Cs Se1 3.5053(9) . ?
Cs Se2 3.5902(9) 3_657 ?
Cs Se4 3.5983(10) . ?
Cs Se3 3.6228(9) 4_666 ?
Cs Se4 3.8404(8) 3_657 ?
Cs Se2 3.9635(10) 4_666 ?
Cs Ge 4.3356(10) . ?
Cs Cs 5.4493(10) 3_657 ?
Cr N4 2.081(6) . ?
Cr N2 2.084(6) . ?
Cr N1 2.093(6) . ?
Cr N3 2.103(7) . ?
Cr Se1 2.4951(12) . ?
Cr Se2 2.5203(14) . ?
Ge Se3 2.3193(11) . ?
Ge Se4 2.3269(10) . ?
Ge Se2 2.3709(9) . ?
Ge Se1 2.3787(12) . ?
Se2 Cs 3.5901(9) 3_657 ?
Se2 Cs 3.9636(10) 4_565 ?
Se3 Cs 3.6229(9) 4_565 ?
Se4 Cs 3.8403(8) 3_657 ?
N1 C1 1.457(10) . ?
N2 C2 1.492(9) . ?
N4 C4 1.478(10) . ?
N3 C3 1.496(10) . ?
C1 C2 1.511(10) . ?
C3 C4 1.532(11) . ?

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
Se1 Cs Se2 147.59(2) . 3_657 ?
Se1 Cs Se4 65.672(19) . . ?
Se2 Cs Se4 96.31(2) 3_657 . ?
Se1 Cs Se3 114.03(2) . 4_666 ?
Se2 Cs Se3 98.34(2) 3_657 4_666 ?
Se4 Cs Se3 127.47(2) . 4_666 ?
Se1 Cs Se4 88.686(18) . 3_657 ?
Se2 Cs Se4 62.259(16) 3_657 3_657 ?
Se4 Cs Se4 85.851(19) . 3_657 ?
Se3 Cs Se4 144.64(2) 4_666 3_657 ?
Se1 Cs Se2 76.16(2) . 4_666 ?
Se2 Cs Se2 121.698(16) 3_657 4_666 ?
Se4 Cs Se2 140.77(2) . 4_666 ?
Se3 Cs Se2 60.829(17) 4_666 4_666 ?
Se4 Cs Se2 102.536(19) 3_657 4_666 ?
Se1 Cs Ge 33.225(17) . . ?
Se2 Cs Ge 124.27(2) 3_657 . ?
Se4 Cs Ge 32.447(15) . . ?
Se3 Cs Ge 127.28(2) 4_666 . ?
Se4 Cs Ge 86.720(18) 3_657 . ?
Se2 Cs Ge 108.965(19) 4_666 . ?
Se1 Cs Cs 73.250(17) . 3_657 ?
Se2 Cs Cs 75.202(17) 3_657 3_657 ?
Se4 Cs Cs 44.659(14) . 3_657 ?
Se3 Cs Cs 167.53(2) 4_666 3_657 ?
Se4 Cs Cs 41.192(14) 3_657 3_657 ?
Se2 Cs Cs 131.639(18) 4_666 3_657 ?
Ge Cs Cs 53.304(14) . 3_657 ?
N4 Cr N2 170.7(2) . . ?
N4 Cr N1 92.7(2) . . ?
N2 Cr N1 81.4(2) . . ?
N4 Cr N3 80.3(3) . . ?
N2 Cr N3 92.8(3) . . ?
N1 Cr N3 93.0(2) . . ?
N4 Cr Se1 94.52(17) . . ?
N2 Cr Se1 91.74(16) . . ?
N1 Cr Se1 172.29(18) . . ?
N3 Cr Se1 90.82(17) . . ?
N4 Cr Se2 95.02(19) . . ?
N2 Cr Se2 91.79(19) . . ?
N1 Cr Se2 86.54(18) . . ?
N3 Cr Se2 175.30(18) . . ?
Se1 Cr Se2 90.19(4) . . ?
Se3 Ge Se4 118.09(4) . . ?
Se3 Ge Se2 110.42(4) . . ?
Se4 Ge Se2 109.96(4) . . ?
Se3 Ge Se1 109.57(4) . . ?
Se4 Ge Se1 109.91(4) . . ?
Se2 Ge Se1 96.82(4) . . ?
Se3 Ge Cs 134.45(3) . . ?
Se4 Ge Cs 56.06(3) . . ?
Se2 Ge Cs 113.42(3) . . ?
Se1 Ge Cs 53.85(3) . . ?
Ge Se1 Cr 85.55(4) . . ?
Ge Se1 Cs 92.93(3) . . ?
Cr Se1 Cs 126.06(4) . . ?
Ge Se2 Cr 85.15(4) . . ?
Ge Se2 Cs 95.89(3) . 3_657 ?
Cr Se2 Cs 114.07(4) . 3_657 ?
Ge Se2 Cs 89.54(3) . 4_565 ?
Cr Se2 Cs 103.96(3) . 4_565 ?
Cs Se2 Cs 141.89(2) 3_657 4_565 ?
Ge Se3 Cs 99.17(3) . 4_565 ?
Ge Se4 Cs 91.49(3) . . ?
Ge Se4 Cs 90.30(3) . 3_657 ?
Cs Se4 Cs 94.149(19) . 3_657 ?
C1 N1 Cr 108.4(4) . . ?
C2 N2 Cr 111.2(4) . . ?
C4 N4 Cr 113.6(5) . . ?
C3 N3 Cr 108.5(5) . . ?
N1 C1 C2 108.9(7) . . ?
N2 C2 C1 107.7(6) . . ?
N3 C3 C4 106.6(6) . . ?
N4 C4 C3 109.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.262
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethylenediamine'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_CsCrSnSe4en2
_database_code_depnum_ccdc_archive 'CCDC 1448113'
_audit_update_record             
;
2016-01-18 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        CsCr(en)2SnSe4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H16 Cr Cs N4 Se4 Sn'
_chemical_formula_sum            'C4 H16 Cr Cs N4 Se4 Sn'
_chemical_formula_weight         739.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   7.6800(3)
_cell_length_b                   13.1483(6)
_cell_length_c                   15.7069(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.176(4)
_cell_angle_gamma                90.00
_cell_volume                     1585.73(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(1)
_cell_measurement_reflns_used    1962
_cell_measurement_theta_min      3.3340
_cell_measurement_theta_max      29.3270

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    13.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3723
_exptl_absorpt_correction_T_max  0.4940
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
?
;

_diffrn_ambient_temperature      180(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5999
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3096
_reflns_number_gt                2677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0232P)²+1.6988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3096
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs 0.19613(5) 0.44159(3) 1.07564(3) 0.02659(12) Uani 1 1 d . . .
Cr Cr 0.31193(11) 0.81815(7) 0.88973(5) 0.01055(19) Uani 1 1 d . . .
Sn Sn 0.45644(5) 0.73534(3) 1.08902(2) 0.01289(11) Uani 1 1 d . . .
Se1 Se 0.16662(7) 0.71997(5) 1.00766(4) 0.01781(14) Uani 1 1 d . . .
Se2 Se 0.60873(7) 0.80572(4) 0.96011(3) 0.01441(14) Uani 1 1 d . . .
Se3 Se 0.59030(8) 0.56881(4) 1.13088(4) 0.01857(15) Uani 1 1 d . . .
Se4 Se 0.43700(7) 0.86183(5) 1.20635(4) 0.01681(14) Uani 1 1 d . . .
N1 N 0.4266(6) 0.8898(4) 0.7861(3) 0.0149(10) Uani 1 1 d . . .
H1A H 0.3437 0.9107 0.7488 0.018 Uiso 1 1 calc R . .
H1B H 0.4874 0.9446 0.8040 0.018 Uiso 1 1 calc R . .
N2 N 0.3457(6) 0.6936(4) 0.8105(3) 0.0152(10) Uani 1 1 d . . .
H2A H 0.4031 0.6447 0.8397 0.018 Uiso 1 1 calc R . .
H2B H 0.2405 0.6688 0.7952 0.018 Uiso 1 1 calc R . .
N3 N 0.0630(6) 0.8490(4) 0.8362(3) 0.0143(10) Uani 1 1 d . . .
H3A H 0.0720 0.8597 0.7799 0.017 Uiso 1 1 calc R . .
H3B H -0.0069 0.7949 0.8436 0.017 Uiso 1 1 calc R . .
N4 N 0.2676(6) 0.9596(4) 0.9448(3) 0.0164(11) Uani 1 1 d . . .
H4A H 0.2346 0.9515 0.9991 0.020 Uiso 1 1 calc R . .
H4B H 0.3663 0.9965 0.9451 0.020 Uiso 1 1 calc R . .
C1 C 0.5436(8) 0.8169(5) 0.7447(4) 0.0191(13) Uani 1 1 d . . .
H1C H 0.6467 0.8055 0.7801 0.023 Uiso 1 1 calc R . .
H1D H 0.5797 0.8433 0.6901 0.023 Uiso 1 1 calc R . .
C2 C 0.4436(7) 0.7179(5) 0.7323(4) 0.0187(13) Uani 1 1 d . . .
H2C H 0.3631 0.7243 0.6842 0.022 Uiso 1 1 calc R . .
H2D H 0.5242 0.6632 0.7203 0.022 Uiso 1 1 calc R . .
C3 C -0.0143(7) 0.9393(5) 0.8764(4) 0.0200(13) Uani 1 1 d . . .
H3C H -0.0712 0.9200 0.9286 0.024 Uiso 1 1 calc R . .
H3D H -0.1005 0.9698 0.8383 0.024 Uiso 1 1 calc R . .
C4 C 0.1291(7) 1.0137(5) 0.8955(4) 0.0172(13) Uani 1 1 d . . .
H4C H 0.1754 1.0402 0.8430 0.021 Uiso 1 1 calc R . .
H4D H 0.0850 1.0703 0.9284 0.021 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs 0.0278(2) 0.0221(2) 0.0297(2) 0.00087(17) -0.00286(16) -0.00496(18)
Cr 0.0121(4) 0.0090(5) 0.0105(4) 0.0004(3) -0.0021(3) -0.0012(4)
Sn 0.0155(2) 0.0113(2) 0.0117(2) 0.00169(15) -0.00395(14) -0.00285(16)
Se1 0.0147(3) 0.0240(3) 0.0145(3) 0.0053(3) -0.0037(2) -0.0074(3)
Se2 0.0130(3) 0.0149(3) 0.0153(3) 0.0034(2) -0.0028(2) -0.0034(2)
Se3 0.0290(3) 0.0111(3) 0.0153(3) 0.0006(2) -0.0071(2) -0.0005(3)
Se4 0.0199(3) 0.0120(3) 0.0183(3) -0.0019(2) -0.0024(2) -0.0003(2)
N1 0.014(2) 0.014(3) 0.016(3) 0.003(2) -0.0013(18) 0.000(2)
N2 0.016(2) 0.014(3) 0.016(3) 0.001(2) -0.0033(19) 0.002(2)
N3 0.015(2) 0.016(3) 0.012(2) 0.003(2) -0.0012(18) -0.004(2)
N4 0.018(2) 0.015(3) 0.017(3) -0.003(2) -0.0045(19) 0.001(2)
C1 0.026(3) 0.016(3) 0.015(3) -0.005(2) 0.003(2) -0.001(3)
C2 0.020(3) 0.018(3) 0.018(3) -0.008(3) -0.002(2) 0.004(3)
C3 0.014(3) 0.019(3) 0.028(3) 0.000(3) 0.002(2) 0.006(3)
C4 0.019(3) 0.016(3) 0.017(3) 0.001(2) -0.001(2) 0.005(3)

_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
Cs Se3 3.5506(7) . ?
Cs Se2 3.6290(7) 3_667 ?
Cs Se3 3.6675(7) 3_667 ?
Cs Se1 3.7196(7) 3_567 ?
Cs Se4 3.7436(7) 2_547 ?
Cs Se1 3.8181(8) . ?
Cs Cs 4.0972(8) 3_567 ?
Cs Sn 4.3521(6) . ?
Cs Sn 4.4163(6) 3_667 ?
Cs Cs 5.4996(8) 3_667 ?
Cr N2 2.076(5) . ?
Cr N4 2.083(5) . ?
Cr N1 2.091(4) . ?
Cr N3 2.112(4) . ?
Cr Se2 2.5182(10) . ?
Cr Se1 2.5354(10) . ?
Sn Se4 2.4891(7) . ?
Sn Se3 2.5012(7) . ?
Sn Se2 2.5340(7) . ?
Sn Se1 2.5518(7) . ?
Sn Cs 4.4163(6) 3_667 ?
Se1 Cs 3.7196(7) 3_567 ?
Se2 Cs 3.6290(7) 3_667 ?
Se3 Cs 3.6674(7) 3_667 ?
Se4 Cs 3.7436(7) 2_557 ?
N1 C1 1.474(7) . ?
N2 C2 1.488(7) . ?
N3 C3 1.476(7) . ?
N4 C4 1.484(7) . ?
C1 C2 1.523(8) . ?
C3 C4 1.499(8) . ?

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
Se3 Cs Se2 96.154(16) . 3_667 ?
Se3 Cs Se3 80.744(16) . 3_667 ?
Se2 Cs Se3 68.659(15) 3_667 3_667 ?
Se3 Cs Se1 169.620(19) . 3_567 ?
Se2 Cs Se1 75.082(15) 3_667 3_567 ?
Se3 Cs Se1 90.739(16) 3_667 3_567 ?
Se3 Cs Se4 98.972(16) . 2_547 ?
Se2 Cs Se4 90.684(16) 3_667 2_547 ?
Se3 Cs Se4 159.084(18) 3_667 2_547 ?
Se1 Cs Se4 86.855(15) 3_567 2_547 ?
Se3 Cs Se1 70.255(15) . . ?
Se2 Cs Se1 146.931(18) 3_667 . ?
Se3 Cs Se1 79.249(15) 3_667 . ?
Se1 Cs Se1 114.163(14) 3_567 . ?
Se4 Cs Se1 120.570(17) 2_547 . ?
Se3 Cs Cs 125.321(19) . 3_567 ?
Se2 Cs Cs 123.177(18) 3_667 3_567 ?
Se3 Cs Cs 80.670(15) 3_667 3_567 ?
Se1 Cs Cs 58.238(13) 3_567 3_567 ?
Se4 Cs Cs 115.097(17) 2_547 3_567 ?
Se1 Cs Cs 55.925(13) . 3_567 ?
Se3 Cs Sn 35.078(11) . . ?
Se2 Cs Sn 127.727(15) 3_667 . ?
Se3 Cs Sn 82.094(13) 3_667 . ?
Se1 Cs Sn 149.742(15) 3_567 . ?
Se4 Cs Sn 109.772(14) 2_547 . ?
Se1 Cs Sn 35.644(11) . . ?
Cs Cs Sn 91.540(14) 3_567 . ?
Se3 Cs Sn 82.468(14) . 3_667 ?
Se2 Cs Sn 35.014(11) 3_667 3_667 ?
Se3 Cs Sn 34.492(11) 3_667 3_667 ?
Se1 Cs Sn 87.152(14) 3_567 3_667 ?
Se4 Cs Sn 124.593(15) 2_547 3_667 ?
Se1 Cs Sn 111.981(14) . 3_667 ?
Cs Cs Sn 107.680(15) 3_567 3_667 ?
Sn Cs Sn 102.315(11) . 3_667 ?
Se3 Cs Cs 41.160(11) . 3_667 ?
Se2 Cs Cs 80.011(13) 3_667 3_667 ?
Se3 Cs Cs 39.584(11) 3_667 3_667 ?
Se1 Cs Cs 130.065(16) 3_567 3_667 ?
Se4 Cs Cs 136.352(16) 2_547 3_667 ?
Se1 Cs Cs 69.970(12) . 3_667 ?
Cs Cs Cs 105.376(16) 3_567 3_667 ?
Sn Cs Cs 51.678(8) . 3_667 ?
Sn Cs Cs 50.637(9) 3_667 3_667 ?
N2 Cr N4 167.69(19) . . ?
N2 Cr N1 80.15(19) . . ?
N4 Cr N1 89.78(19) . . ?
N2 Cr N3 92.05(18) . . ?
N4 Cr N3 80.77(18) . . ?
N1 Cr N3 89.77(18) . . ?
N2 Cr Se2 95.10(13) . . ?
N4 Cr Se2 91.71(12) . . ?
N1 Cr Se2 88.80(13) . . ?
N3 Cr Se2 172.36(14) . . ?
N2 Cr Se1 95.66(13) . . ?
N4 Cr Se1 94.19(14) . . ?
N1 Cr Se1 175.55(14) . . ?
N3 Cr Se1 88.87(13) . . ?
Se2 Cr Se1 93.11(3) . . ?
Se4 Sn Se3 114.89(2) . . ?
Se4 Sn Se2 112.54(2) . . ?
Se3 Sn Se2 109.62(2) . . ?
Se4 Sn Se1 111.02(2) . . ?
Se3 Sn Se1 114.32(2) . . ?
Se2 Sn Se1 92.35(2) . . ?
Se4 Sn Cs 126.456(19) . . ?
Se3 Sn Cs 54.668(16) . . ?
Se2 Sn Cs 120.304(19) . . ?
Se1 Sn Cs 60.686(16) . . ?
Se4 Sn Cs 146.272(19) . 3_667 ?
Se3 Sn Cs 56.137(16) . 3_667 ?
Se2 Sn Cs 55.256(16) . 3_667 ?
Se1 Sn Cs 101.320(18) . 3_667 ?
Cs Sn Cs 77.685(11) . 3_667 ?
Cr Se1 Sn 86.16(3) . . ?
Cr Se1 Cs 111.81(3) . 3_567 ?
Sn Se1 Cs 149.40(2) . 3_567 ?
Cr Se1 Cs 131.91(3) . . ?
Sn Se1 Cs 83.670(18) . . ?
Cs Se1 Cs 65.836(14) 3_567 . ?
Cr Se2 Sn 86.91(3) . . ?
Cr Se2 Cs 111.30(3) . 3_667 ?
Sn Se2 Cs 89.730(19) . 3_667 ?
Sn Se3 Cs 90.253(19) . . ?
Sn Se3 Cs 89.369(19) . 3_667 ?
Cs Se3 Cs 99.257(16) . 3_667 ?
Sn Se4 Cs 152.38(2) . 2_557 ?
C1 N1 Cr 108.7(4) . . ?
C2 N2 Cr 113.4(3) . . ?
C3 N3 Cr 110.6(3) . . ?
C4 N4 Cr 109.4(3) . . ?
N1 C1 C2 107.6(5) . . ?
N2 C2 C1 109.9(4) . . ?
N3 C3 C4 108.1(4) . . ?
N4 C4 C3 107.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.886
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.181
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethylenediamine'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
