# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_p21_n
_database_code_depnum_ccdc_archive 'CCDC 1484749'
_audit_update_record             
;
2016-07-22 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          '523 K (dec.)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 Cl3 Co Cs4 N8 W'
_chemical_formula_weight         1088.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1257 0.1500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2980 0.9249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.6870 2.0167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -1.3246 6.5630 '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 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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                   9.3970(10)
_cell_length_b                   13.7510(10)
_cell_length_c                   16.8040(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7360(10)
_cell_angle_gamma                90.00
_cell_volume                     2160.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    7489
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      32.32

_exptl_crystal_description       platelet
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    13.110
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4202
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_process_details   HKL2000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45418
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         32.32
_reflns_number_total             8425
_reflns_number_gt                7489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku CrystalClear'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PYMOL
_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.
;

# start Validation Reply Form
_vrf_PLAT972_I                   
;
PROBLEM: Check Calcd Residual Density  0.22A From      W1      -5.40 eA-3
RESPONSE:
The large residual electronic density near the tungsten atom
is raised by this structure, but it has no chemical significance.
;
_vrf_PLAT974_I                   
;
PROBLEM: Check Calcd Negative Residual Density on     Cs1      -2.23 eA-3
RESPONSE:
The large residual electronic density near the cesium atom
is raised by this structure, but it has no chemical significance.
;
# end Validation Reply Form


_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)+(0.0217P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8425
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_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
Cs1 Cs 0.70354(3) 0.434287(19) 0.429263(16) 0.03506(6) Uani 1 1 d . . .
Cs2 Cs -0.08999(3) 0.25602(2) 0.194182(17) 0.03953(7) Uani 1 1 d . . .
Cs3 Cs 0.46790(3) 0.46429(2) 0.129788(16) 0.03397(6) Uani 1 1 d . . .
Cs4 Cs -0.41144(2) 0.126394(17) 0.454893(13) 0.02639(5) Uani 1 1 d . . .
Co1 Co 0.16248(4) 0.26683(3) 0.45491(2) 0.01542(8) Uani 1 1 d . . .
W1 W 0.408268(11) 0.103620(8) 0.209832(6) 0.01080(3) Uani 1 1 d . . .
Cl1 Cl 0.39687(9) 0.33896(7) 0.49611(6) 0.02919(17) Uani 1 1 d . . .
Cl2 Cl -0.07670(9) 0.20428(8) 0.41162(6) 0.03408(19) Uani 1 1 d . . .
Cl3 Cl 0.23862(10) 0.11100(6) 0.52308(6) 0.02811(17) Uani 1 1 d . . .
N1 N 0.2386(3) 0.2116(2) 0.34884(17) 0.0244(6) Uani 1 1 d . . .
C1 C 0.2953(3) 0.1766(2) 0.29897(17) 0.0180(5) Uani 1 1 d . . .
C2 C 0.4058(3) -0.0278(2) 0.13945(18) 0.0198(6) Uani 1 1 d . . .
N2 N 0.3984(4) -0.0991(2) 0.10371(19) 0.0273(6) Uani 1 1 d . . .
N3 N 0.5875(3) 0.1719(2) 0.05932(17) 0.0255(6) Uani 1 1 d . . .
C3 C 0.5280(3) 0.1437(2) 0.11107(17) 0.0182(5) Uani 1 1 d . . .
C4 C 0.2899(4) 0.2086(3) 0.1369(2) 0.0253(7) Uani 1 1 d . . .
N4 N 0.2278(5) 0.2620(3) 0.0951(2) 0.0501(11) Uani 1 1 d . . .
C5 C 0.5319(3) 0.2285(3) 0.25314(19) 0.0220(6) Uani 1 1 d . . .
N5 N 0.6002(4) 0.2938(3) 0.2765(2) 0.0382(8) Uani 1 1 d . . .
C6 C 0.3979(3) 0.0003(2) 0.30572(18) 0.0204(6) Uani 1 1 d . . .
N6 N 0.3976(4) -0.0489(3) 0.3606(2) 0.0361(7) Uani 1 1 d . . .
C7 C 0.6223(4) 0.0486(3) 0.2414(2) 0.0230(6) Uani 1 1 d . . .
N7 N 0.7351(4) 0.0199(3) 0.2588(3) 0.0447(9) Uani 1 1 d . . .
C8 C 0.1889(4) 0.0521(3) 0.1913(2) 0.0229(6) Uani 1 1 d . . .
N8 N 0.0721(4) 0.0298(3) 0.1818(2) 0.0386(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N5 3.281(3) . ?
Cs1 N8 3.309(4) 2 ?
Cs1 Cl1 3.4543(9) . ?
Cs1 N7 3.475(4) 2_655 ?
Cs1 Cl1 3.5245(10) 3_666 ?
Cs1 C7 3.783(3) 2_655 ?
Cs1 Cl2 3.8051(11) 1_655 ?
Cs1 N3 3.807(3) 2_655 ?
Cs1 Cs4 4.4013(5) 1_655 ?
Cs1 Cs2 4.9570(5) 2 ?
Cs1 Cs1 5.0368(6) 3_666 ?
Cs1 Cs2 5.1876(4) 1_655 ?
Cs2 N5 3.386(4) 1_455 ?
Cs2 N6 3.413(4) 2 ?
Cs2 N8 3.478(4) . ?
Cs2 N4 3.563(4) . ?
Cs2 Cl1 3.5660(10) 4_565 ?
Cs2 Cl3 3.6440(10) 4_565 ?
Cs2 Cl2 3.7123(11) . ?
Cs2 N3 3.780(3) 1_455 ?
Cs2 C5 3.802(3) 1_455 ?
Cs2 C6 3.813(3) 2 ?
Cs2 C8 3.841(3) . ?
Cs2 C4 3.844(3) . ?
Cs3 N7 3.291(4) 2_655 ?
Cs3 N8 3.349(4) 2 ?
Cs3 Cl3 3.4162(10) 4_665 ?
Cs3 N6 3.459(4) 2 ?
Cs3 N5 3.536(4) . ?
Cs3 Cl2 3.5444(11) 2 ?
Cs3 N4 3.592(5) . ?
Cs3 Cl3 3.6658(10) 2 ?
Cs3 C8 3.681(3) 2 ?
Cs3 C6 3.739(3) 2 ?
Cs3 C5 3.863(4) . ?
Cs3 C4 3.901(4) . ?
Cs4 N4 3.000(4) 4_566 ?
Cs4 N6 3.268(3) 3_556 ?
Cs4 N6 3.312(4) 1_455 ?
Cs4 C6 3.406(3) 1_455 ?
Cs4 Cl2 3.4681(10) . ?
Cs4 Cl1 3.5380(10) 1_455 ?
Cs4 Cl3 3.5951(10) 1_455 ?
Cs4 Cl3 3.6483(9) 3_556 ?
Cs4 C5 3.659(3) 1_455 ?
Cs4 C1 3.673(3) 1_455 ?
Cs4 N1 3.767(3) 1_455 ?
Cs4 C7 3.787(3) 1_455 ?
Co1 N1 2.126(3) . ?
Co1 N3 2.129(3) 4_566 ?
Co1 N2 2.141(3) 2 ?
Co1 Cl2 2.4483(10) . ?
Co1 Cl1 2.4514(10) . ?
Co1 Cl3 2.5004(10) . ?
W1 C4 2.133(3) . ?
W1 C6 2.158(3) . ?
W1 C5 2.158(3) . ?
W1 C2 2.159(3) . ?
W1 C7 2.165(3) . ?
W1 C1 2.167(3) . ?
W1 C3 2.167(3) . ?
W1 C8 2.172(3) . ?
W1 Cs4 4.3048(3) 1_655 ?
Cl1 Cs1 3.5245(10) 3_666 ?
Cl1 Cs4 3.5380(10) 1_655 ?
Cl1 Cs2 3.5660(10) 4_666 ?
Cl2 Cs3 3.5444(11) 2_545 ?
Cl2 Cs1 3.8051(11) 1_455 ?
Cl3 Cs3 3.4162(10) 4_566 ?
Cl3 Cs4 3.5951(10) 1_655 ?
Cl3 Cs2 3.6441(10) 4_666 ?
Cl3 Cs4 3.6483(9) 3_556 ?
Cl3 Cs3 3.6658(10) 2_545 ?
N1 C1 1.144(4) . ?
N1 Cs4 3.767(3) 1_655 ?
C1 Cs4 3.673(3) 1_655 ?
C2 N2 1.147(4) . ?
N2 Co1 2.141(3) 2_545 ?
N3 C3 1.148(4) . ?
N3 Co1 2.129(3) 4_665 ?
N3 Cs2 3.780(3) 1_655 ?
N3 Cs1 3.807(3) 2_645 ?
C4 N4 1.137(5) . ?
N4 Cs4 3.000(4) 4_665 ?
C5 N5 1.150(5) . ?
C5 Cs4 3.659(3) 1_655 ?
C5 Cs2 3.802(3) 1_655 ?
N5 Cs2 3.386(4) 1_655 ?
N5 Cs4 3.790(4) 1_655 ?
C6 N6 1.144(4) . ?
C6 Cs4 3.406(3) 1_655 ?
C6 Cs3 3.739(3) 2_545 ?
C6 Cs2 3.813(3) 2_545 ?
N6 Cs4 3.268(3) 3_556 ?
N6 Cs4 3.312(4) 1_655 ?
N6 Cs2 3.413(4) 2_545 ?
N6 Cs3 3.459(4) 2_545 ?
C7 N7 1.141(5) . ?
C7 Cs1 3.783(3) 2_645 ?
C7 Cs4 3.787(3) 1_655 ?
N7 Cs3 3.291(4) 2_645 ?
N7 Cs1 3.475(4) 2_645 ?
N7 Cs2 3.845(5) 1_655 ?
C8 N8 1.136(5) . ?
C8 Cs3 3.681(3) 2_545 ?
N8 Cs1 3.309(4) 2_545 ?
N8 Cs3 3.349(4) 2_545 ?

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
N5 Cs1 N8 68.82(10) . 2 ?
N5 Cs1 Cl1 80.77(7) . . ?
N8 Cs1 Cl1 72.71(7) 2 . ?
N5 Cs1 N7 63.31(10) . 2_655 ?
N8 Cs1 N7 62.87(9) 2 2_655 ?
Cl1 Cs1 N7 130.10(6) . 2_655 ?
N5 Cs1 Cl1 136.91(7) . 3_666 ?
N8 Cs1 Cl1 68.11(7) 2 3_666 ?
Cl1 Cs1 Cl1 87.61(2) . 3_666 ?
N7 Cs1 Cl1 95.66(8) 2_655 3_666 ?
N5 Cs1 C7 76.59(9) . 2_655 ?
N8 Cs1 C7 77.34(8) 2 2_655 ?
Cl1 Cs1 C7 147.39(5) . 2_655 ?
N7 Cs1 C7 17.43(8) 2_655 2_655 ?
Cl1 Cs1 C7 93.08(6) 3_666 2_655 ?
N5 Cs1 Cl2 64.55(7) . 1_655 ?
N8 Cs1 Cl2 133.34(7) 2 1_655 ?
Cl1 Cs1 Cl2 100.77(2) . 1_655 ?
N7 Cs1 Cl2 94.02(8) 2_655 1_655 ?
Cl1 Cs1 Cl2 158.40(2) 3_666 1_655 ?
C7 Cs1 Cl2 90.40(6) 2_655 1_655 ?
N5 Cs1 N3 130.96(8) . 2_655 ?
N8 Cs1 N3 93.34(9) 2 2_655 ?
Cl1 Cs1 N3 138.78(4) . 2_655 ?
N7 Cs1 N3 67.87(8) 2_655 2_655 ?
Cl1 Cs1 N3 51.53(5) 3_666 2_655 ?
C7 Cs1 N3 54.66(7) 2_655 2_655 ?
Cl2 Cs1 N3 115.86(5) 1_655 2_655 ?
N5 Cs1 Cs4 56.90(7) . 1_655 ?
N8 Cs1 Cs4 104.55(7) 2 1_655 ?
Cl1 Cs1 Cs4 51.843(16) . 1_655 ?
N7 Cs1 Cs4 118.66(7) 2_655 1_655 ?
Cl1 Cs1 Cs4 137.660(17) 3_666 1_655 ?
C7 Cs1 Cs4 127.07(5) 2_655 1_655 ?
Cl2 Cs1 Cs4 49.343(16) 1_655 1_655 ?
N3 Cs1 Cs4 162.01(5) 2_655 1_655 ?
N5 Cs1 Cs2 99.41(7) . 2 ?
N8 Cs1 Cs2 44.44(7) 2 2 ?
Cl1 Cs1 Cs2 108.850(18) . 2 ?
N7 Cs1 Cs2 50.60(8) 2_655 2 ?
Cl1 Cs1 Cs2 45.989(17) 3_666 2 ?
C7 Cs1 Cs2 53.37(5) 2_655 2 ?
Cl2 Cs1 Cs2 143.617(17) 1_655 2 ?
N3 Cs1 Cs2 48.96(5) 2_655 2 ?
Cs4 Cs1 Cs2 148.738(8) 1_655 2 ?
N5 Cs1 Cs1 113.65(6) . 3_666 ?
N8 Cs1 Cs1 62.31(7) 2 3_666 ?
Cl1 Cs1 Cs1 44.358(17) . 3_666 ?
N7 Cs1 Cs1 120.71(7) 2_655 3_666 ?
Cl1 Cs1 Cs1 43.253(15) 3_666 3_666 ?
C7 Cs1 Cs1 127.97(5) 2_655 3_666 ?
Cl2 Cs1 Cs1 141.144(18) 1_655 3_666 ?
N3 Cs1 Cs1 94.62(4) 2_655 3_666 ?
Cs4 Cs1 Cs1 95.366(8) 1_655 3_666 ?
Cs2 Cs1 Cs1 74.657(7) 2 3_666 ?
N5 Cs1 Cs2 39.65(6) . 1_655 ?
N8 Cs1 Cs2 95.12(7) 2 1_655 ?
Cl1 Cs1 Cs2 117.128(17) . 1_655 ?
N7 Cs1 Cs2 50.11(8) 2_655 1_655 ?
Cl1 Cs1 Cs2 145.367(17) 3_666 1_655 ?
C7 Cs1 Cs2 52.84(5) 2_655 1_655 ?
Cl2 Cs1 Cs2 45.627(16) 1_655 1_655 ?
N3 Cs1 Cs2 102.34(4) 2_655 1_655 ?
Cs4 Cs1 Cs2 74.579(7) 1_655 1_655 ?
Cs2 Cs1 Cs2 100.623(7) 2 1_655 ?
Cs1 Cs1 Cs2 152.683(9) 3_666 1_655 ?
N5 Cs2 N6 119.33(9) 1_455 2 ?
N5 Cs2 N8 124.13(9) 1_455 . ?
N6 Cs2 N8 116.10(8) 2 . ?
N5 Cs2 N4 169.28(9) 1_455 . ?
N6 Cs2 N4 50.52(10) 2 . ?
N8 Cs2 N4 66.44(9) . . ?
N5 Cs2 Cl1 119.12(6) 1_455 4_565 ?
N6 Cs2 Cl1 90.34(6) 2 4_565 ?
N8 Cs2 Cl1 65.88(7) . 4_565 ?
N4 Cs2 Cl1 61.62(8) . 4_565 ?
N5 Cs2 Cl3 85.13(7) 1_455 4_565 ?
N6 Cs2 Cl3 66.23(7) 2 4_565 ?
N8 Cs2 Cl3 124.28(7) . 4_565 ?
N4 Cs2 Cl3 86.82(6) . 4_565 ?
Cl1 Cs2 Cl3 58.40(2) 4_565 4_565 ?
N5 Cs2 Cl2 64.72(7) 1_455 . ?
N6 Cs2 Cl2 116.72(6) 2 . ?
N8 Cs2 Cl2 85.16(7) . . ?
N4 Cs2 Cl2 121.15(6) . . ?
Cl1 Cs2 Cl2 147.47(2) 4_565 . ?
Cl3 Cs2 Cl2 147.30(2) 4_565 . ?
N5 Cs2 N3 67.75(7) 1_455 1_455 ?
N6 Cs2 N3 119.57(8) 2 1_455 ?
N8 Cs2 N3 91.16(8) . 1_455 ?
N4 Cs2 N3 112.72(9) . 1_455 ?
Cl1 Cs2 N3 51.50(4) 4_565 1_455 ?
Cl3 Cs2 N3 54.25(5) 4_565 1_455 ?
Cl2 Cs2 N3 118.53(5) . 1_455 ?
N5 Cs2 C5 17.19(7) 1_455 1_455 ?
N6 Cs2 C5 133.06(8) 2 1_455 ?
N8 Cs2 C5 110.65(8) . 1_455 ?
N4 Cs2 C5 166.66(9) . 1_455 ?
Cl1 Cs2 C5 105.11(5) 4_565 1_455 ?
Cl3 Cs2 C5 84.53(5) 4_565 1_455 ?
Cl2 Cs2 C5 70.42(5) . 1_455 ?
N3 Cs2 C5 53.95(6) 1_455 1_455 ?
N5 Cs2 C6 106.91(8) 1_455 2 ?
N6 Cs2 C6 17.09(7) 2 2 ?
N8 Cs2 C6 125.29(7) . 2 ?
N4 Cs2 C6 63.96(9) . 2 ?
Cl1 Cs2 C6 107.17(5) 4_565 2 ?
Cl3 Cs2 C6 74.34(5) 4_565 2 ?
Cl2 Cs2 C6 101.48(5) . 2 ?
N3 Cs2 C6 128.39(7) 1_455 2 ?
C5 Cs2 C6 122.84(7) 1_455 2 ?
N5 Cs2 C8 137.11(9) 1_455 . ?
N6 Cs2 C8 100.95(8) 2 . ?
N8 Cs2 C8 16.93(7) . . ?
N4 Cs2 C8 53.58(8) . . ?
Cl1 Cs2 C8 71.41(5) 4_565 . ?
Cl3 Cs2 C8 127.21(5) 4_565 . ?
Cl2 Cs2 C8 85.21(5) . . ?
N3 Cs2 C8 106.05(7) 1_455 . ?
C5 Cs2 C8 125.95(7) 1_455 . ?
C6 Cs2 C8 108.63(7) 2 . ?
N5 Cs2 C4 170.42(8) 1_455 . ?
N6 Cs2 C4 62.34(8) 2 . ?
N8 Cs2 C4 53.86(8) . . ?
N4 Cs2 C4 17.12(7) . . ?
Cl1 Cs2 C4 69.56(6) 4_565 . ?
Cl3 Cs2 C4 103.65(5) 4_565 . ?
Cl2 Cs2 C4 105.84(5) . . ?
N3 Cs2 C4 120.46(7) 1_455 . ?
C5 Cs2 C4 164.50(8) 1_455 . ?
C6 Cs2 C4 72.44(7) 2 . ?
C8 Cs2 C4 38.86(8) . . ?
N7 Cs3 N8 64.45(10) 2_655 2 ?
N7 Cs3 Cl3 74.65(8) 2_655 4_665 ?
N8 Cs3 Cl3 137.52(6) 2 4_665 ?
N7 Cs3 N6 140.82(9) 2_655 2 ?
N8 Cs3 N6 76.37(8) 2 2 ?
Cl3 Cs3 N6 143.47(6) 4_665 2 ?
N7 Cs3 N5 62.52(9) 2_655 . ?
N8 Cs3 N5 65.42(9) 2 . ?
Cl3 Cs3 N5 86.38(6) 4_665 . ?
N6 Cs3 N5 102.37(9) 2 . ?
N7 Cs3 Cl2 69.54(8) 2_655 2 ?
N8 Cs3 Cl2 89.81(7) 2 2 ?
Cl3 Cs3 Cl2 86.25(2) 4_665 2 ?
N6 Cs3 Cl2 111.42(6) 2 2 ?
N5 Cs3 Cl2 131.74(6) . 2 ?
N7 Cs3 N4 139.06(10) 2_655 . ?
N8 Cs3 N4 103.54(10) 2 . ?
Cl3 Cs3 N4 99.71(7) 4_665 . ?
N6 Cs3 N4 49.96(9) 2 . ?
N5 Cs3 N4 76.78(8) . . ?
Cl2 Cs3 N4 151.39(6) 2 . ?
N7 Cs3 Cl3 129.05(8) 2_655 2 ?
N8 Cs3 Cl3 114.38(6) 2 2 ?
Cl3 Cs3 Cl3 99.72(2) 4_665 2 ?
N6 Cs3 Cl3 66.60(7) 2 2 ?
N5 Cs3 Cl3 167.94(6) . 2 ?
Cl2 Cs3 Cl3 59.53(2) 2 2 ?
N4 Cs3 Cl3 91.86(6) . 2 ?
N7 Cs3 C8 81.10(9) 2_655 2 ?
N8 Cs3 C8 17.79(8) 2 2 ?
Cl3 Cs3 C8 155.21(6) 4_665 2 ?
N6 Cs3 C8 59.92(8) 2 2 ?
N5 Cs3 C8 77.86(8) . 2 ?
Cl2 Cs3 C8 90.09(6) 2 2 ?
N4 Cs3 C8 95.20(9) . 2 ?
Cl3 Cs3 C8 99.47(6) 2 2 ?
N7 Cs3 C6 123.80(9) 2_655 2 ?
N8 Cs3 C6 59.81(8) 2 2 ?
Cl3 Cs3 C6 161.20(5) 4_665 2 ?
N6 Cs3 C6 17.74(7) 2 2 ?
N5 Cs3 C6 98.91(8) . 2 ?
Cl2 Cs3 C6 103.02(5) 2 2 ?
N4 Cs3 C6 64.46(8) . 2 ?
Cl3 Cs3 C6 72.10(5) 2 2 ?
C8 Cs3 C6 42.72(7) 2 2 ?
N7 Cs3 C5 79.18(9) 2_655 . ?
N8 Cs3 C5 75.22(8) 2 . ?
Cl3 Cs3 C5 86.74(5) 4_665 . ?
N6 Cs3 C5 91.90(8) 2 . ?
N5 Cs3 C5 17.16(7) . . ?
Cl2 Cs3 C5 148.69(5) 2 . ?
N4 Cs3 C5 59.92(8) . . ?
Cl3 Cs3 C5 151.77(5) 2 . ?
C8 Cs3 C5 83.74(7) 2 . ?
C6 Cs3 C5 93.09(7) 2 . ?
N7 Cs3 C4 122.26(9) 2_655 . ?
N8 Cs3 C4 97.16(9) 2 . ?
Cl3 Cs3 C4 95.00(5) 4_665 . ?
N6 Cs3 C4 61.35(8) 2 . ?
N5 Cs3 C4 60.20(7) . . ?
Cl2 Cs3 C4 168.05(5) 2 . ?
N4 Cs3 C4 16.81(7) . . ?
Cl3 Cs3 C4 108.60(5) 2 . ?
C8 Cs3 C4 93.60(7) 2 . ?
C6 Cs3 C4 72.60(7) 2 . ?
C5 Cs3 C4 43.21(7) . . ?
N4 Cs4 N6 56.58(11) 4_566 3_556 ?
N4 Cs4 N6 157.03(10) 4_566 1_455 ?
N6 Cs4 N6 100.64(8) 3_556 1_455 ?
N4 Cs4 C6 173.89(10) 4_566 1_455 ?
N6 Cs4 C6 120.01(9) 3_556 1_455 ?
N6 Cs4 C6 19.54(8) 1_455 1_455 ?
N4 Cs4 Cl2 70.92(8) 4_566 . ?
N6 Cs4 Cl2 110.40(7) 3_556 . ?
N6 Cs4 Cl2 125.72(7) 1_455 . ?
C6 Cs4 Cl2 115.10(6) 1_455 . ?
N4 Cs4 Cl1 67.32(10) 4_566 1_455 ?
N6 Cs4 Cl1 93.24(7) 3_556 1_455 ?
N6 Cs4 Cl1 115.64(7) 1_455 1_455 ?
C6 Cs4 Cl1 108.91(6) 1_455 1_455 ?
Cl2 Cs4 Cl1 106.03(2) . 1_455 ?
N4 Cs4 Cl3 96.95(8) 4_566 1_455 ?
N6 Cs4 Cl3 68.25(7) 3_556 1_455 ?
N6 Cs4 Cl3 68.93(7) 1_455 1_455 ?
C6 Cs4 Cl3 76.94(5) 1_455 1_455 ?
Cl2 Cs4 Cl3 164.30(2) . 1_455 ?
Cl1 Cs4 Cl3 59.10(2) 1_455 1_455 ?
N4 Cs4 Cl3 102.90(10) 4_566 3_556 ?
N6 Cs4 Cl3 68.71(7) 3_556 3_556 ?
N6 Cs4 Cl3 67.16(7) 1_455 3_556 ?
C6 Cs4 Cl3 79.35(6) 1_455 3_556 ?
Cl2 Cs4 Cl3 83.90(2) . 3_556 ?
Cl1 Cs4 Cl3 161.72(2) 1_455 3_556 ?
Cl3 Cs4 Cl3 109.089(18) 1_455 3_556 ?
N4 Cs4 C5 122.88(11) 4_566 1_455 ?
N6 Cs4 C5 172.88(8) 3_556 1_455 ?
N6 Cs4 C5 79.30(8) 1_455 1_455 ?
C6 Cs4 C5 59.76(8) 1_455 1_455 ?
Cl2 Cs4 C5 74.83(5) . 1_455 ?
Cl1 Cs4 C5 80.48(5) 1_455 1_455 ?
Cl3 Cs4 C5 105.36(5) 1_455 1_455 ?
Cl3 Cs4 C5 117.35(5) 3_556 1_455 ?
N4 Cs4 C1 134.53(11) 4_566 1_455 ?
N6 Cs4 C1 133.93(8) 3_556 1_455 ?
N6 Cs4 C1 57.56(8) 1_455 1_455 ?
C6 Cs4 C1 43.01(7) 1_455 1_455 ?
Cl2 Cs4 C1 115.08(5) . 1_455 ?
Cl1 Cs4 C1 67.92(5) 1_455 1_455 ?
Cl3 Cs4 C1 66.02(5) 1_455 1_455 ?
Cl3 Cs4 C1 122.35(5) 3_556 1_455 ?
C5 Cs4 C1 40.32(7) 1_455 1_455 ?
N4 Cs4 N1 120.26(10) 4_566 1_455 ?
N6 Cs4 N1 120.02(8) 3_556 1_455 ?
N6 Cs4 N1 66.08(8) 1_455 1_455 ?
C6 Cs4 N1 55.96(7) 1_455 1_455 ?
Cl2 Cs4 N1 124.88(5) . 1_455 ?
Cl1 Cs4 N1 53.00(5) 1_455 1_455 ?
Cl3 Cs4 N1 52.13(4) 1_455 1_455 ?
Cl3 Cs4 N1 133.24(5) 3_556 1_455 ?
C5 Cs4 N1 53.34(7) 1_455 1_455 ?
C1 Cs4 N1 17.62(6) 1_455 1_455 ?
N4 Cs4 C7 144.79(10) 4_566 1_455 ?
N6 Cs4 C7 143.82(9) 3_556 1_455 ?
N6 Cs4 C7 55.53(8) 1_455 1_455 ?
C6 Cs4 C7 41.13(7) 1_455 1_455 ?
Cl2 Cs4 C7 74.04(5) . 1_455 ?
Cl1 Cs4 C7 120.75(5) 1_455 1_455 ?
Cl3 Cs4 C7 116.82(5) 1_455 1_455 ?
Cl3 Cs4 C7 76.39(5) 3_556 1_455 ?
C5 Cs4 C7 41.32(7) 1_455 1_455 ?
C1 Cs4 C7 60.35(7) 1_455 1_455 ?
N1 Cs4 C7 77.97(7) 1_455 1_455 ?
N1 Co1 N3 177.61(12) . 4_566 ?
N1 Co1 N2 91.07(12) . 2 ?
N3 Co1 N2 86.74(12) 4_566 2 ?
N1 Co1 Cl2 90.07(9) . . ?
N3 Co1 Cl2 90.81(9) 4_566 . ?
N2 Co1 Cl2 88.32(10) 2 . ?
N1 Co1 Cl1 90.76(9) . . ?
N3 Co1 Cl1 88.24(9) 4_566 . ?
N2 Co1 Cl1 88.44(10) 2 . ?
Cl2 Co1 Cl1 176.67(4) . . ?
N1 Co1 Cl3 88.47(9) . . ?
N3 Co1 Cl3 93.71(9) 4_566 . ?
N2 Co1 Cl3 178.88(9) 2 . ?
Cl2 Co1 Cl3 92.70(4) . . ?
Cl1 Co1 Cl3 90.54(3) . . ?
C4 W1 C6 144.55(12) . . ?
C4 W1 C5 83.55(14) . . ?
C6 W1 C5 109.57(12) . . ?
C4 W1 C2 105.99(13) . . ?
C6 W1 C2 81.88(12) . . ?
C5 W1 C2 145.77(12) . . ?
C4 W1 C7 142.74(13) . . ?
C6 W1 C7 72.35(12) . . ?
C5 W1 C7 74.92(13) . . ?
C2 W1 C7 78.49(13) . . ?
C4 W1 C1 79.65(12) . . ?
C6 W1 C1 74.16(12) . . ?
C5 W1 C1 71.50(12) . . ?
C2 W1 C1 141.93(12) . . ?
C7 W1 C1 119.98(12) . . ?
C4 W1 C3 70.68(12) . . ?
C6 W1 C3 143.59(12) . . ?
C5 W1 C3 75.70(12) . . ?
C2 W1 C3 76.78(12) . . ?
C7 W1 C3 74.68(12) . . ?
C1 W1 C3 137.68(12) . . ?
C4 W1 C8 72.85(13) . . ?
C6 W1 C8 77.25(13) . . ?
C5 W1 C8 141.13(13) . . ?
C2 W1 C8 71.98(12) . . ?
C7 W1 C8 140.02(14) . . ?
C1 W1 C8 74.12(12) . . ?
C3 W1 C8 122.08(12) . . ?
C4 W1 Cs4 129.28(10) . 1_655 ?
C6 W1 Cs4 51.42(9) . 1_655 ?
C5 W1 Cs4 58.16(9) . 1_655 ?
C2 W1 Cs4 124.51(9) . 1_655 ?
C7 W1 Cs4 61.56(9) . 1_655 ?
C1 W1 Cs4 58.54(8) . 1_655 ?
C3 W1 Cs4 121.96(8) . 1_655 ?
C8 W1 Cs4 115.95(9) . 1_655 ?
Co1 Cl1 Cs1 144.78(4) . . ?
Co1 Cl1 Cs1 101.16(3) . 3_666 ?
Cs1 Cl1 Cs1 92.39(2) . 3_666 ?
Co1 Cl1 Cs4 94.08(3) . 1_655 ?
Cs1 Cl1 Cs4 78.01(2) . 1_655 ?
Cs1 Cl1 Cs4 163.78(3) 3_666 1_655 ?
Co1 Cl1 Cs2 93.54(3) . 4_666 ?
Cs1 Cl1 Cs2 119.36(3) . 4_666 ?
Cs1 Cl1 Cs2 88.71(2) 3_666 4_666 ?
Cs4 Cl1 Cs2 84.80(2) 1_655 4_666 ?
Co1 Cl2 Cs4 150.60(4) . . ?
Co1 Cl2 Cs3 96.38(3) . 2_545 ?
Cs4 Cl2 Cs3 92.24(2) . 2_545 ?
Co1 Cl2 Cs2 99.48(3) . . ?
Cs4 Cl2 Cs2 108.88(3) . . ?
Cs3 Cl2 Cs2 88.12(2) 2_545 . ?
Co1 Cl2 Cs1 100.02(3) . 1_455 ?
Cs4 Cl2 Cs1 74.32(2) . 1_455 ?
Cs3 Cl2 Cs1 163.47(3) 2_545 1_455 ?
Cs2 Cl2 Cs1 87.26(2) . 1_455 ?
Co1 Cl3 Cs3 107.83(3) . 4_566 ?
Co1 Cl3 Cs4 91.86(3) . 1_655 ?
Cs3 Cl3 Cs4 159.72(3) 4_566 1_655 ?
Co1 Cl3 Cs2 90.86(3) . 4_666 ?
Cs3 Cl3 Cs2 91.81(2) 4_566 4_666 ?
Cs4 Cl3 Cs2 82.86(2) 1_655 4_666 ?
Co1 Cl3 Cs4 156.54(4) . 3_556 ?
Cs3 Cl3 Cs4 91.31(2) 4_566 3_556 ?
Cs4 Cl3 Cs4 70.911(18) 1_655 3_556 ?
Cs2 Cl3 Cs4 102.23(2) 4_666 3_556 ?
Co1 Cl3 Cs3 92.49(3) . 2_545 ?
Cs3 Cl3 Cs3 80.28(2) 4_566 2_545 ?
Cs4 Cl3 Cs3 104.25(2) 1_655 2_545 ?
Cs2 Cl3 Cs3 172.03(3) 4_666 2_545 ?
Cs4 Cl3 Cs3 77.161(19) 3_556 2_545 ?
C1 N1 Co1 170.2(3) . . ?
C1 N1 Cs4 76.5(2) . 1_655 ?
Co1 N1 Cs4 93.75(10) . 1_655 ?
N1 C1 W1 176.5(3) . . ?
N1 C1 Cs4 85.9(2) . 1_655 ?
W1 C1 Cs4 91.25(10) . 1_655 ?
N2 C2 W1 176.6(3) . . ?
C2 N2 Co1 167.2(3) . 2_545 ?
C3 N3 Co1 170.1(3) . 4_665 ?
C3 N3 Cs2 94.1(2) . 1_655 ?
Co1 N3 Cs2 93.52(10) 4_665 1_655 ?
C3 N3 Cs1 87.7(2) . 2_645 ?
Co1 N3 Cs1 99.76(10) 4_665 2_645 ?
Cs2 N3 Cs1 81.59(6) 1_655 2_645 ?
N3 C3 W1 174.8(3) . . ?
N4 C4 W1 176.8(4) . . ?
N4 C4 Cs2 67.3(3) . . ?
W1 C4 Cs2 114.54(12) . . ?
N4 C4 Cs3 66.0(3) . . ?
W1 C4 Cs3 115.27(13) . . ?
Cs2 C4 Cs3 105.45(9) . . ?
C4 N4 Cs4 166.6(4) . 4_665 ?
C4 N4 Cs2 95.6(3) . . ?
Cs4 N4 Cs2 93.36(10) 4_665 . ?
C4 N4 Cs3 97.2(3) . . ?
Cs4 N4 Cs3 87.08(11) 4_665 . ?
Cs2 N4 Cs3 118.96(13) . . ?
N5 C5 W1 178.6(3) . . ?
N5 C5 Cs4 87.6(3) . 1_655 ?
W1 C5 Cs4 91.76(11) . 1_655 ?
N5 C5 Cs2 60.5(2) . 1_655 ?
W1 C5 Cs2 118.48(12) . 1_655 ?
Cs4 C5 Cs2 103.09(8) 1_655 1_655 ?
N5 C5 Cs3 65.1(3) . . ?
W1 C5 Cs3 115.92(12) . . ?
Cs4 C5 Cs3 145.05(9) 1_655 . ?
Cs2 C5 Cs3 82.88(7) 1_655 . ?
C5 N5 Cs1 147.0(3) . . ?
C5 N5 Cs2 102.3(3) . 1_655 ?
Cs1 N5 Cs2 102.16(9) . 1_655 ?
C5 N5 Cs3 97.7(3) . . ?
Cs1 N5 Cs3 102.19(10) . . ?
Cs2 N5 Cs3 94.22(10) 1_655 . ?
C5 N5 Cs4 74.7(3) . 1_655 ?
Cs1 N5 Cs4 76.62(8) . 1_655 ?
Cs2 N5 Cs4 108.89(10) 1_655 1_655 ?
Cs3 N5 Cs4 156.66(11) . 1_655 ?
N6 C6 W1 174.4(3) . . ?
N6 C6 Cs4 75.6(3) . 1_655 ?
W1 C6 Cs4 98.90(11) . 1_655 ?
N6 C6 Cs3 67.1(2) . 2_545 ?
W1 C6 Cs3 114.51(12) . 2_545 ?
Cs4 C6 Cs3 106.57(8) 1_655 2_545 ?
N6 C6 Cs2 61.2(2) . 2_545 ?
W1 C6 Cs2 121.59(11) . 2_545 ?
Cs4 C6 Cs2 103.54(8) 1_655 2_545 ?
Cs3 C6 Cs2 109.39(8) 2_545 2_545 ?
C6 N6 Cs4 162.7(3) . 3_556 ?
C6 N6 Cs4 84.9(3) . 1_655 ?
Cs4 N6 Cs4 79.36(8) 3_556 1_655 ?
C6 N6 Cs2 101.7(3) . 2_545 ?
Cs4 N6 Cs2 91.58(9) 3_556 2_545 ?
Cs4 N6 Cs2 115.13(11) 1_655 2_545 ?
C6 N6 Cs3 95.1(3) . 2_545 ?
Cs4 N6 Cs3 85.32(8) 3_556 2_545 ?
Cs4 N6 Cs3 115.63(11) 1_655 2_545 ?
Cs2 N6 Cs3 127.52(11) 2_545 2_545 ?
N7 C7 W1 179.3(4) . . ?
N7 C7 Cs1 65.8(3) . 2_645 ?
W1 C7 Cs1 114.91(12) . 2_645 ?
N7 C7 Cs4 91.0(3) . 1_655 ?
W1 C7 Cs4 88.26(10) . 1_655 ?
Cs1 C7 Cs4 156.79(10) 2_645 1_655 ?
C7 N7 Cs3 159.9(3) . 2_645 ?
C7 N7 Cs1 96.8(3) . 2_645 ?
Cs3 N7 Cs1 103.30(10) 2_645 2_645 ?
C7 N7 Cs2 92.7(3) . 1_655 ?
Cs3 N7 Cs2 89.70(9) 2_645 1_655 ?
Cs1 N7 Cs2 85.10(9) 2_645 1_655 ?
N8 C8 W1 176.6(3) . . ?
N8 C8 Cs3 64.3(3) . 2_545 ?
W1 C8 Cs3 116.21(12) . 2_545 ?
N8 C8 Cs2 63.1(3) . . ?
W1 C8 Cs2 113.53(12) . . ?
Cs3 C8 Cs2 84.27(7) 2_545 . ?
C8 N8 Cs1 151.4(3) . 2_545 ?
C8 N8 Cs3 97.9(3) . 2_545 ?
Cs1 N8 Cs3 105.72(10) 2_545 2_545 ?
C8 N8 Cs2 100.0(3) . . ?
Cs1 N8 Cs2 93.79(9) 2_545 . ?
Cs3 N8 Cs2 95.34(10) 2_545 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        32.32
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.707
_refine_diff_density_min         -2.407
_refine_diff_density_rms         0.268

####################################################################### 
# 
# 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_p21_n
_database_code_depnum_ccdc_archive 'CCDC 1484750'
_audit_update_record             
;
2016-07-22 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          '523 K (dec.)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 Cl3 Co Cs4 N8 W'
_chemical_formula_weight         1088.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1257 0.1500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2980 0.9249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.6870 2.0167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -1.3246 6.5630 '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 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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                   9.4270(10)
_cell_length_b                   13.7850(10)
_cell_length_c                   16.8140(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6670(10)
_cell_angle_gamma                90.00
_cell_volume                     2174.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    400(2)
_cell_measurement_reflns_used    6238
_cell_measurement_theta_min      1.86
_cell_measurement_theta_max      32.36

_exptl_crystal_description       platelet
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    13.027
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4221
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_process_details   HKL2000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      400(2)
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22865
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         32.36
_reflns_number_total             8409
_reflns_number_gt                6238
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku CrystalClear'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PYMOL
_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.
;

# start Validation Reply Form
_vrf_PLAT972_I                   
;
PROBLEM: Check Calcd Residual Density  0.68A From      W1      -3.98 eA-3
RESPONSE:
The large residual electronic density near the tungsten atom
is raised by this structure, but it has no chemical significance.
;
# end Validation Reply Form

_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)+(0.0280P)²+0.6881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8409
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_restrained_S_all      0.877
_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
Cs1 Cs 0.70331(5) 0.43456(4) 0.42954(3) 0.05035(12) Uani 1 1 d . . .
Cs2 Cs -0.08988(6) 0.25678(4) 0.19472(3) 0.05525(13) Uani 1 1 d . . .
Cs3 Cs 0.46912(5) 0.46459(4) 0.13046(3) 0.04887(12) Uani 1 1 d . . .
Cs4 Cs -0.41046(5) 0.12653(3) 0.45538(2) 0.03886(10) Uani 1 1 d . . .
Co1 Co 0.16168(8) 0.26747(5) 0.45444(4) 0.02372(14) Uani 1 1 d . . .
W1 W 0.40748(2) 0.104117(14) 0.209569(11) 0.01744(5) Uani 1 1 d . . .
Cl1 Cl 0.39572(17) 0.33867(13) 0.49594(11) 0.0422(4) Uani 1 1 d . . .
Cl2 Cl -0.07634(18) 0.20482(15) 0.41168(12) 0.0485(4) Uani 1 1 d . . .
Cl3 Cl 0.23779(19) 0.11171(12) 0.52280(11) 0.0411(4) Uani 1 1 d . . .
N1 N 0.2378(6) 0.2125(4) 0.3483(3) 0.0345(11) Uani 1 1 d . . .
C1 C 0.2944(6) 0.1771(4) 0.2987(3) 0.0277(11) Uani 1 1 d . . .
C2 C 0.4051(6) -0.0278(4) 0.1395(3) 0.0271(10) Uani 1 1 d . . .
N2 N 0.3983(6) -0.0989(4) 0.1048(3) 0.0363(12) Uani 1 1 d . . .
N3 N 0.5850(6) 0.1703(4) 0.0584(3) 0.0364(12) Uani 1 1 d . . .
C3 C 0.5261(7) 0.1443(4) 0.1105(3) 0.0297(11) Uani 1 1 d . . .
C4 C 0.2907(7) 0.2098(5) 0.1363(4) 0.0356(13) Uani 1 1 d . . .
N4 N 0.2299(8) 0.2628(6) 0.0964(5) 0.067(2) Uani 1 1 d . . .
C5 C 0.5310(6) 0.2285(4) 0.2533(4) 0.0303(11) Uani 1 1 d . . .
N5 N 0.5992(7) 0.2928(5) 0.2760(4) 0.0548(17) Uani 1 1 d . . .
C6 C 0.3972(6) 0.0011(5) 0.3058(4) 0.0313(12) Uani 1 1 d . . .
N6 N 0.3964(7) -0.0474(5) 0.3607(4) 0.0515(16) Uani 1 1 d . . .
C7 C 0.6203(6) 0.0485(5) 0.2413(4) 0.0314(12) Uani 1 1 d . . .
N7 N 0.7318(7) 0.0194(6) 0.2579(5) 0.062(2) Uani 1 1 d . . .
C8 C 0.1893(6) 0.0531(4) 0.1911(4) 0.0313(12) Uani 1 1 d . . .
N8 N 0.0717(6) 0.0300(5) 0.1818(5) 0.0559(18) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N5 3.308(6) . ?
Cs1 N8 3.316(6) 2 ?
Cs1 Cl1 3.4701(18) . ?
Cs1 N7 3.471(8) 2_655 ?
Cs1 Cl1 3.5277(19) 3_666 ?
Cs1 C7 3.798(6) 2_655 ?
Cs1 N3 3.809(6) 2_655 ?
Cs1 Cl2 3.815(2) 1_655 ?
Cs1 Cs4 4.4115(7) 1_655 ?
Cs1 Cs2 4.9797(8) 2 ?
Cs1 Cs1 5.0356(11) 3_666 ?
Cs1 Cs2 5.1880(8) 1_655 ?
Cs2 N5 3.391(7) 1_455 ?
Cs2 N6 3.437(8) 2 ?
Cs2 N8 3.494(7) . ?
Cs2 N4 3.579(8) . ?
Cs2 Cl1 3.582(2) 4_565 ?
Cs2 Cl3 3.6544(19) 4_565 ?
Cs2 Cl2 3.707(2) . ?
Cs2 C5 3.820(6) 1_455 ?
Cs2 C6 3.827(6) 2 ?
Cs2 N3 3.832(6) 1_455 ?
Cs2 C8 3.853(6) . ?
Cs2 C4 3.867(6) . ?
Cs3 N7 3.316(6) 2_655 ?
Cs3 N8 3.341(8) 2 ?
Cs3 Cl3 3.4211(18) 4_665 ?
Cs3 N6 3.467(7) 2 ?
Cs3 N5 3.536(8) . ?
Cs3 Cl2 3.554(2) 2 ?
Cs3 N4 3.591(9) . ?
Cs3 Cl3 3.6831(19) 2 ?
Cs3 C8 3.689(6) 2 ?
Cs3 C6 3.749(6) 2 ?
Cs3 C5 3.867(6) . ?
Cs3 C4 3.899(7) . ?
Cs4 N4 3.013(6) 4_566 ?
Cs4 N6 3.270(6) 3_556 ?
Cs4 N6 3.321(7) 1_455 ?
Cs4 C6 3.421(6) 1_455 ?
Cs4 Cl2 3.4760(18) . ?
Cs4 Cl1 3.5499(18) 1_455 ?
Cs4 Cl3 3.6145(19) 1_455 ?
Cs4 Cl3 3.6677(18) 3_556 ?
Cs4 C5 3.669(6) 1_455 ?
Cs4 C1 3.704(6) 1_455 ?
Cs4 C7 3.795(6) 1_455 ?
Cs4 N5 3.796(8) 1_455 ?
Co1 N1 2.128(5) . ?
Co1 N3 2.136(5) 4_566 ?
Co1 N2 2.143(5) 2 ?
Co1 Cl2 2.4452(18) . ?
Co1 Cl1 2.4523(18) . ?
Co1 Cl3 2.5066(18) . ?
W1 C4 2.141(6) . ?
W1 C5 2.161(6) . ?
W1 C6 2.162(6) . ?
W1 C7 2.165(6) . ?
W1 C2 2.166(6) . ?
W1 C8 2.167(6) . ?
W1 C3 2.168(6) . ?
W1 C1 2.170(6) . ?
W1 Cs4 4.3269(5) 1_655 ?
Cl1 Cs1 3.5277(19) 3_666 ?
Cl1 Cs4 3.5499(18) 1_655 ?
Cl1 Cs2 3.582(2) 4_666 ?
Cl2 Cs3 3.554(2) 2_545 ?
Cl2 Cs1 3.815(2) 1_455 ?
Cl3 Cs3 3.4211(18) 4_566 ?
Cl3 Cs4 3.6145(19) 1_655 ?
Cl3 Cs2 3.6544(19) 4_666 ?
Cl3 Cs4 3.6677(18) 3_556 ?
Cl3 Cs3 3.6831(19) 2_545 ?
N1 C1 1.143(7) . ?
N1 Cs4 3.803(5) 1_655 ?
C1 Cs4 3.704(6) 1_655 ?
C2 N2 1.139(7) . ?
N2 Co1 2.143(5) 2_545 ?
N3 C3 1.140(7) . ?
N3 Co1 2.136(5) 4_665 ?
N3 Cs1 3.809(6) 2_645 ?
N3 Cs2 3.832(6) 1_655 ?
C4 N4 1.112(9) . ?
N4 Cs4 3.013(6) 4_665 ?
C5 N5 1.139(8) . ?
C5 Cs4 3.669(6) 1_655 ?
C5 Cs2 3.820(6) 1_655 ?
N5 Cs2 3.391(7) 1_655 ?
N5 Cs4 3.796(8) 1_655 ?
C6 N6 1.140(8) . ?
C6 Cs4 3.421(6) 1_655 ?
C6 Cs3 3.749(6) 2_545 ?
C6 Cs2 3.827(6) 2_545 ?
N6 Cs4 3.270(6) 3_556 ?
N6 Cs4 3.321(7) 1_655 ?
N6 Cs2 3.437(8) 2_545 ?
N6 Cs3 3.467(7) 2_545 ?
C7 N7 1.134(8) . ?
C7 Cs4 3.795(6) 1_655 ?
C7 Cs1 3.798(6) 2_645 ?
N7 Cs3 3.316(6) 2_645 ?
N7 Cs1 3.471(8) 2_645 ?
C8 N8 1.149(8) . ?
C8 Cs3 3.689(6) 2_545 ?
N8 Cs1 3.316(6) 2_545 ?
N8 Cs3 3.341(8) 2_545 ?

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
N5 Cs1 N8 68.81(18) . 2 ?
N5 Cs1 Cl1 80.39(12) . . ?
N8 Cs1 Cl1 72.62(13) 2 . ?
N5 Cs1 N7 63.63(18) . 2_655 ?
N8 Cs1 N7 63.38(17) 2 2_655 ?
Cl1 Cs1 N7 130.39(11) . 2_655 ?
N5 Cs1 Cl1 137.05(13) . 3_666 ?
N8 Cs1 Cl1 68.26(14) 2 3_666 ?
Cl1 Cs1 Cl1 87.96(4) . 3_666 ?
N7 Cs1 Cl1 95.77(15) 2_655 3_666 ?
N5 Cs1 C7 76.84(15) . 2_655 ?
N8 Cs1 C7 77.59(16) 2 2_655 ?
Cl1 Cs1 C7 147.45(9) . 2_655 ?
N7 Cs1 C7 17.20(13) 2_655 2_655 ?
Cl1 Cs1 C7 93.05(10) 3_666 2_655 ?
N5 Cs1 N3 131.24(15) . 2_655 ?
N8 Cs1 N3 93.90(16) 2 2_655 ?
Cl1 Cs1 N3 139.28(8) . 2_655 ?
N7 Cs1 N3 67.84(14) 2_655 2_655 ?
Cl1 Cs1 N3 51.72(8) 3_666 2_655 ?
C7 Cs1 N3 54.64(12) 2_655 2_655 ?
N5 Cs1 Cl2 64.55(13) . 1_655 ?
N8 Cs1 Cl2 133.32(14) 2 1_655 ?
Cl1 Cs1 Cl2 100.83(4) . 1_655 ?
N7 Cs1 Cl2 93.56(15) 2_655 1_655 ?
Cl1 Cs1 Cl2 158.23(4) 3_666 1_655 ?
C7 Cs1 Cl2 90.08(10) 2_655 1_655 ?
N3 Cs1 Cl2 115.21(9) 2_655 1_655 ?
N5 Cs1 Cs4 56.78(13) . 1_655 ?
N8 Cs1 Cs4 104.67(13) 2 1_655 ?
Cl1 Cs1 Cs4 51.88(3) . 1_655 ?
N7 Cs1 Cs4 118.68(14) 2_655 1_655 ?
Cl1 Cs1 Cs4 137.95(3) 3_666 1_655 ?
C7 Cs1 Cs4 126.97(9) 2_655 1_655 ?
N3 Cs1 Cs4 161.31(9) 2_655 1_655 ?
Cl2 Cs1 Cs4 49.34(3) 1_655 1_655 ?
N5 Cs1 Cs2 99.47(13) . 2 ?
N8 Cs1 Cs2 44.43(13) 2 2 ?
Cl1 Cs1 Cs2 108.85(3) . 2 ?
N7 Cs1 Cs2 50.84(14) 2_655 2 ?
Cl1 Cs1 Cs2 45.99(3) 3_666 2 ?
C7 Cs1 Cs2 53.54(9) 2_655 2 ?
N3 Cs1 Cs2 49.53(9) 2_655 2 ?
Cl2 Cs1 Cs2 143.46(3) 1_655 2 ?
Cs4 Cs1 Cs2 148.834(15) 1_655 2 ?
N5 Cs1 Cs1 113.44(12) . 3_666 ?
N8 Cs1 Cs1 62.26(13) 2 3_666 ?
Cl1 Cs1 Cs1 44.44(3) . 3_666 ?
N7 Cs1 Cs1 121.13(13) 2_655 3_666 ?
Cl1 Cs1 Cs1 43.52(3) 3_666 3_666 ?
C7 Cs1 Cs1 128.18(10) 2_655 3_666 ?
N3 Cs1 Cs1 95.07(8) 2_655 3_666 ?
Cl2 Cs1 Cs1 141.27(4) 1_655 3_666 ?
Cs4 Cs1 Cs1 95.438(15) 1_655 3_666 ?
Cs2 Cs1 Cs1 74.687(14) 2 3_666 ?
N5 Cs1 Cs2 39.83(12) . 1_655 ?
N8 Cs1 Cs2 95.12(13) 2 1_655 ?
Cl1 Cs1 Cs2 116.98(3) . 1_655 ?
N7 Cs1 Cs2 49.85(14) 2_655 1_655 ?
Cl1 Cs1 Cs2 145.23(3) 3_666 1_655 ?
C7 Cs1 Cs2 52.72(9) 2_655 1_655 ?
N3 Cs1 Cs2 102.09(8) 2_655 1_655 ?
Cl2 Cs1 Cs2 45.54(3) 1_655 1_655 ?
Cs4 Cs1 Cs2 74.548(12) 1_655 1_655 ?
Cs2 Cs1 Cs2 100.564(11) 2 1_655 ?
Cs1 Cs1 Cs2 152.634(17) 3_666 1_655 ?
N5 Cs2 N6 119.81(16) 1_455 2 ?
N5 Cs2 N8 123.75(16) 1_455 . ?
N6 Cs2 N8 116.08(15) 2 . ?
N5 Cs2 N4 169.65(17) 1_455 . ?
N6 Cs2 N4 50.43(17) 2 . ?
N8 Cs2 N4 66.42(17) . . ?
N5 Cs2 Cl1 118.38(11) 1_455 4_565 ?
N6 Cs2 Cl1 90.45(11) 2 4_565 ?
N8 Cs2 Cl1 65.79(13) . 4_565 ?
N4 Cs2 Cl1 62.19(14) . 4_565 ?
N5 Cs2 Cl3 84.93(13) 1_455 4_565 ?
N6 Cs2 Cl3 66.58(11) 2 4_565 ?
N8 Cs2 Cl3 123.87(13) . 4_565 ?
N4 Cs2 Cl3 87.24(11) . 4_565 ?
Cl1 Cs2 Cl3 58.08(4) 4_565 4_565 ?
N5 Cs2 Cl2 65.09(13) 1_455 . ?
N6 Cs2 Cl2 116.78(11) 2 . ?
N8 Cs2 Cl2 85.15(13) . . ?
N4 Cs2 Cl2 120.69(11) . . ?
Cl1 Cs2 Cl2 147.31(5) 4_565 . ?
Cl3 Cs2 Cl2 147.52(4) 4_565 . ?
N5 Cs2 C5 16.85(13) 1_455 1_455 ?
N6 Cs2 C5 133.23(15) 2 1_455 ?
N8 Cs2 C5 110.46(14) . 1_455 ?
N4 Cs2 C5 166.79(16) . 1_455 ?
Cl1 Cs2 C5 104.65(9) 4_565 1_455 ?
Cl3 Cs2 C5 84.28(10) 4_565 1_455 ?
Cl2 Cs2 C5 70.66(9) . 1_455 ?
N5 Cs2 C6 107.54(15) 1_455 2 ?
N6 Cs2 C6 16.99(13) 2 2 ?
N8 Cs2 C6 125.27(14) . 2 ?
N4 Cs2 C6 63.70(17) . 2 ?
Cl1 Cs2 C6 107.18(10) 4_565 2 ?
Cl3 Cs2 C6 74.67(9) 4_565 2 ?
Cl2 Cs2 C6 101.66(9) . 2 ?
C5 Cs2 C6 123.14(13) 1_455 2 ?
N5 Cs2 N3 67.32(13) 1_455 1_455 ?
N6 Cs2 N3 119.78(14) 2 1_455 ?
N8 Cs2 N3 90.71(13) . 1_455 ?
N4 Cs2 N3 113.03(15) . 1_455 ?
Cl1 Cs2 N3 51.18(8) 4_565 1_455 ?
Cl3 Cs2 N3 54.14(9) 4_565 1_455 ?
Cl2 Cs2 N3 118.45(8) . 1_455 ?
C5 Cs2 N3 53.77(11) 1_455 1_455 ?
C6 Cs2 N3 128.62(12) 2 1_455 ?
N5 Cs2 C8 137.06(16) 1_455 . ?
N6 Cs2 C8 100.75(14) 2 . ?
N8 Cs2 C8 17.11(12) . . ?
N4 Cs2 C8 53.27(15) . . ?
Cl1 Cs2 C8 71.37(9) 4_565 . ?
Cl3 Cs2 C8 126.87(10) 4_565 . ?
Cl2 Cs2 C8 85.28(10) . . ?
C5 Cs2 C8 125.99(13) 1_455 . ?
C6 Cs2 C8 108.44(12) 2 . ?
N3 Cs2 C8 105.73(12) 1_455 . ?
N5 Cs2 C4 170.97(16) 1_455 . ?
N6 Cs2 C4 62.10(15) 2 . ?
N8 Cs2 C4 54.08(14) . . ?
N4 Cs2 C4 16.61(13) . . ?
Cl1 Cs2 C4 69.64(10) 4_565 . ?
Cl3 Cs2 C4 103.48(10) 4_565 . ?
Cl2 Cs2 C4 105.97(10) . . ?
C5 Cs2 C4 164.51(14) 1_455 . ?
C6 Cs2 C4 72.20(14) 2 . ?
N3 Cs2 C4 120.22(13) 1_455 . ?
C8 Cs2 C4 38.89(13) . . ?
N7 Cs3 N8 64.81(17) 2_655 2 ?
N7 Cs3 Cl3 74.77(14) 2_655 4_665 ?
N8 Cs3 Cl3 138.00(11) 2 4_665 ?
N7 Cs3 N6 141.19(17) 2_655 2 ?
N8 Cs3 N6 76.39(15) 2 2 ?
Cl3 Cs3 N6 143.02(11) 4_665 2 ?
N7 Cs3 N5 62.83(18) 2_655 . ?
N8 Cs3 N5 65.87(16) 2 . ?
Cl3 Cs3 N5 86.34(12) 4_665 . ?
N6 Cs3 N5 102.49(16) 2 . ?
N7 Cs3 Cl2 70.01(15) 2_655 2 ?
N8 Cs3 Cl2 89.92(13) 2 2 ?
Cl3 Cs3 Cl2 86.62(4) 4_665 2 ?
N6 Cs3 Cl2 110.88(12) 2 2 ?
N5 Cs3 Cl2 132.52(10) . 2 ?
N7 Cs3 N4 138.77(18) 2_655 . ?
N8 Cs3 N4 103.34(18) 2 . ?
Cl3 Cs3 N4 99.41(13) 4_665 . ?
N6 Cs3 N4 50.12(16) 2 . ?
N5 Cs3 N4 76.19(14) . . ?
Cl2 Cs3 N4 151.20(11) 2 . ?
N7 Cs3 Cl3 129.24(15) 2_655 2 ?
N8 Cs3 Cl3 114.21(12) 2 2 ?
Cl3 Cs3 Cl3 99.65(4) 4_665 2 ?
N6 Cs3 Cl3 66.21(12) 2 2 ?
N5 Cs3 Cl3 167.50(11) . 2 ?
Cl2 Cs3 Cl3 59.26(4) 2 2 ?
N4 Cs3 Cl3 91.94(11) . 2 ?
N7 Cs3 C8 81.60(16) 2_655 2 ?
N8 Cs3 C8 17.95(13) 2 2 ?
Cl3 Cs3 C8 155.84(10) 4_665 2 ?
N6 Cs3 C8 59.80(14) 2 2 ?
N5 Cs3 C8 78.40(14) . 2 ?
Cl2 Cs3 C8 90.00(10) 2 2 ?
N4 Cs3 C8 95.03(16) . 2 ?
Cl3 Cs3 C8 99.10(10) 2 2 ?
N7 Cs3 C6 124.27(16) 2_655 2 ?
N8 Cs3 C6 59.91(14) 2 2 ?
Cl3 Cs3 C6 160.63(10) 4_665 2 ?
N6 Cs3 C6 17.62(13) 2 2 ?
N5 Cs3 C6 99.11(14) . 2 ?
Cl2 Cs3 C6 102.71(10) 2 2 ?
N4 Cs3 C6 64.40(16) . 2 ?
Cl3 Cs3 C6 71.76(9) 2 2 ?
C8 Cs3 C6 42.68(13) 2 2 ?
N7 Cs3 C5 79.30(17) 2_655 . ?
N8 Cs3 C5 75.40(15) 2 . ?
Cl3 Cs3 C5 86.75(9) 4_665 . ?
N6 Cs3 C5 92.01(15) 2 . ?
N5 Cs3 C5 16.94(13) . . ?
Cl2 Cs3 C5 149.27(9) 2 . ?
N4 Cs3 C5 59.52(13) . . ?
Cl3 Cs3 C5 151.46(9) 2 . ?
C8 Cs3 C5 84.01(13) 2 . ?
C6 Cs3 C5 93.15(13) 2 . ?
N7 Cs3 C4 122.38(18) 2_655 . ?
N8 Cs3 C4 97.42(16) 2 . ?
Cl3 Cs3 C4 94.59(10) 4_665 . ?
N6 Cs3 C4 61.51(15) 2 . ?
N5 Cs3 C4 60.04(14) . . ?
Cl2 Cs3 C4 167.44(10) 2 . ?
N4 Cs3 C4 16.42(13) . . ?
Cl3 Cs3 C4 108.27(10) 2 . ?
C8 Cs3 C4 93.85(14) 2 . ?
C6 Cs3 C4 72.67(13) 2 . ?
C5 Cs3 C4 43.24(13) . . ?
N4 Cs4 N6 56.7(2) 4_566 3_556 ?
N4 Cs4 N6 156.96(19) 4_566 1_455 ?
N6 Cs4 N6 100.48(15) 3_556 1_455 ?
N4 Cs4 C6 173.75(18) 4_566 1_455 ?
N6 Cs4 C6 119.73(16) 3_556 1_455 ?
N6 Cs4 C6 19.40(14) 1_455 1_455 ?
N4 Cs4 Cl2 70.88(15) 4_566 . ?
N6 Cs4 Cl2 110.52(12) 3_556 . ?
N6 Cs4 Cl2 126.03(13) 1_455 . ?
C6 Cs4 Cl2 115.29(11) 1_455 . ?
N4 Cs4 Cl1 68.04(17) 4_566 1_455 ?
N6 Cs4 Cl1 93.82(13) 3_556 1_455 ?
N6 Cs4 Cl1 114.75(13) 1_455 1_455 ?
C6 Cs4 Cl1 108.19(11) 1_455 1_455 ?
Cl2 Cs4 Cl1 106.21(5) . 1_455 ?
N4 Cs4 Cl3 97.30(15) 4_566 1_455 ?
N6 Cs4 Cl3 68.74(12) 3_556 1_455 ?
N6 Cs4 Cl3 68.47(13) 1_455 1_455 ?
C6 Cs4 Cl3 76.46(11) 1_455 1_455 ?
Cl2 Cs4 Cl3 164.23(4) . 1_455 ?
Cl1 Cs4 Cl3 58.72(4) 1_455 1_455 ?
N4 Cs4 Cl3 102.63(17) 4_566 3_556 ?
N6 Cs4 Cl3 68.32(13) 3_556 3_556 ?
N6 Cs4 Cl3 67.57(12) 1_455 3_556 ?
C6 Cs4 Cl3 79.56(11) 1_455 3_556 ?
Cl2 Cs4 Cl3 84.07(5) . 3_556 ?
Cl1 Cs4 Cl3 161.84(4) 1_455 3_556 ?
Cl3 Cs4 Cl3 109.26(3) 1_455 3_556 ?
N4 Cs4 C5 123.30(19) 4_566 1_455 ?
N6 Cs4 C5 172.90(16) 3_556 1_455 ?
N6 Cs4 C5 78.89(14) 1_455 1_455 ?
C6 Cs4 C5 59.50(14) 1_455 1_455 ?
Cl2 Cs4 C5 75.04(10) . 1_455 ?
Cl1 Cs4 C5 80.16(10) 1_455 1_455 ?
Cl3 Cs4 C5 104.68(10) 1_455 1_455 ?
Cl3 Cs4 C5 117.42(10) 3_556 1_455 ?
N4 Cs4 C1 134.84(19) 4_566 1_455 ?
N6 Cs4 C1 133.87(15) 3_556 1_455 ?
N6 Cs4 C1 57.11(14) 1_455 1_455 ?
C6 Cs4 C1 42.75(14) 1_455 1_455 ?
Cl2 Cs4 C1 115.08(9) . 1_455 ?
Cl1 Cs4 C1 67.48(9) 1_455 1_455 ?
Cl3 Cs4 C1 65.53(9) 1_455 1_455 ?
Cl3 Cs4 C1 122.30(9) 3_556 1_455 ?
C5 Cs4 C1 40.12(13) 1_455 1_455 ?
N4 Cs4 C7 145.18(18) 4_566 1_455 ?
N6 Cs4 C7 143.40(16) 3_556 1_455 ?
N6 Cs4 C7 55.27(15) 1_455 1_455 ?
C6 Cs4 C7 40.90(14) 1_455 1_455 ?
Cl2 Cs4 C7 74.44(10) . 1_455 ?
Cl1 Cs4 C7 120.31(10) 1_455 1_455 ?
Cl3 Cs4 C7 116.10(10) 1_455 1_455 ?
Cl3 Cs4 C7 76.49(10) 3_556 1_455 ?
C5 Cs4 C7 41.30(13) 1_455 1_455 ?
C1 Cs4 C7 60.07(12) 1_455 1_455 ?
N4 Cs4 N5 106.03(19) 4_566 1_455 ?
N6 Cs4 N5 161.96(16) 3_556 1_455 ?
N6 Cs4 N5 96.32(14) 1_455 1_455 ?
C6 Cs4 N5 76.92(14) 1_455 1_455 ?
Cl2 Cs4 N5 63.34(10) . 1_455 ?
Cl1 Cs4 N5 73.04(11) 1_455 1_455 ?
Cl3 Cs4 N5 112.20(10) 1_455 1_455 ?
Cl3 Cs4 N5 125.10(11) 3_556 1_455 ?
C5 Cs4 N5 17.44(12) 1_455 1_455 ?
C1 Cs4 N5 52.88(13) 1_455 1_455 ?
C7 Cs4 N5 53.68(14) 1_455 1_455 ?
N1 Co1 N3 177.1(2) . 4_566 ?
N1 Co1 N2 90.6(2) . 2 ?
N3 Co1 N2 86.6(2) 4_566 2 ?
N1 Co1 Cl2 90.20(15) . . ?
N3 Co1 Cl2 90.42(16) 4_566 . ?
N2 Co1 Cl2 88.54(17) 2 . ?
N1 Co1 Cl1 90.72(15) . . ?
N3 Co1 Cl1 88.53(15) 4_566 . ?
N2 Co1 Cl1 88.67(17) 2 . ?
Cl2 Co1 Cl1 177.08(7) . . ?
N1 Co1 Cl3 88.56(16) . . ?
N3 Co1 Cl3 94.21(16) 4_566 . ?
N2 Co1 Cl3 178.61(16) 2 . ?
Cl2 Co1 Cl3 92.58(7) . . ?
Cl1 Co1 Cl3 90.21(6) . . ?
C4 W1 C5 83.4(2) . . ?
C4 W1 C6 145.0(2) . . ?
C5 W1 C6 109.2(2) . . ?
C4 W1 C7 142.6(2) . . ?
C5 W1 C7 75.0(2) . . ?
C6 W1 C7 72.1(2) . . ?
C4 W1 C2 106.3(2) . . ?
C5 W1 C2 145.9(2) . . ?
C6 W1 C2 81.8(2) . . ?
C7 W1 C2 78.3(2) . . ?
C4 W1 C8 73.2(2) . . ?
C5 W1 C8 141.1(2) . . ?
C6 W1 C8 77.4(2) . . ?
C7 W1 C8 139.8(2) . . ?
C2 W1 C8 72.0(2) . . ?
C4 W1 C3 70.1(2) . . ?
C5 W1 C3 75.9(2) . . ?
C6 W1 C3 143.8(2) . . ?
C7 W1 C3 75.2(2) . . ?
C2 W1 C3 77.0(2) . . ?
C8 W1 C3 121.8(2) . . ?
C4 W1 C1 79.8(2) . . ?
C5 W1 C1 71.5(2) . . ?
C6 W1 C1 74.1(2) . . ?
C7 W1 C1 120.0(2) . . ?
C2 W1 C1 141.8(2) . . ?
C8 W1 C1 74.1(2) . . ?
C3 W1 C1 137.6(2) . . ?
C4 W1 Cs4 129.35(18) . 1_655 ?
C5 W1 Cs4 57.91(16) . 1_655 ?
C6 W1 Cs4 51.31(16) . 1_655 ?
C7 W1 Cs4 61.26(16) . 1_655 ?
C2 W1 Cs4 124.15(15) . 1_655 ?
C8 W1 Cs4 116.20(16) . 1_655 ?
C3 W1 Cs4 121.98(16) . 1_655 ?
C1 W1 Cs4 58.86(15) . 1_655 ?
Co1 Cl1 Cs1 144.86(7) . . ?
Co1 Cl1 Cs1 101.16(6) . 3_666 ?
Cs1 Cl1 Cs1 92.04(4) . 3_666 ?
Co1 Cl1 Cs4 94.66(5) . 1_655 ?
Cs1 Cl1 Cs4 77.86(4) . 1_655 ?
Cs1 Cl1 Cs4 163.24(5) 3_666 1_655 ?
Co1 Cl1 Cs2 93.93(5) . 4_666 ?
Cs1 Cl1 Cs2 118.96(5) . 4_666 ?
Cs1 Cl1 Cs2 88.92(4) 3_666 4_666 ?
Cs4 Cl1 Cs2 84.48(4) 1_655 4_666 ?
Co1 Cl2 Cs4 150.68(8) . . ?
Co1 Cl2 Cs3 96.72(6) . 2_545 ?
Cs4 Cl2 Cs3 91.97(5) . 2_545 ?
Co1 Cl2 Cs2 99.35(6) . . ?
Cs4 Cl2 Cs2 108.91(5) . . ?
Cs3 Cl2 Cs2 88.09(4) 2_545 . ?
Co1 Cl2 Cs1 100.06(6) . 1_455 ?
Cs4 Cl2 Cs1 74.30(4) . 1_455 ?
Cs3 Cl2 Cs1 163.10(5) 2_545 1_455 ?
Cs2 Cl2 Cs1 87.19(5) . 1_455 ?
Co1 Cl3 Cs3 108.22(6) . 4_566 ?
Co1 Cl3 Cs4 92.16(5) . 1_655 ?
Cs3 Cl3 Cs4 158.97(5) 4_566 1_655 ?
Co1 Cl3 Cs2 91.29(5) . 4_666 ?
Cs3 Cl3 Cs2 91.63(4) 4_566 4_666 ?
Cs4 Cl3 Cs2 82.54(4) 1_655 4_666 ?
Co1 Cl3 Cs4 156.49(7) . 3_556 ?
Cs3 Cl3 Cs4 90.93(4) 4_566 3_556 ?
Cs4 Cl3 Cs4 70.74(3) 1_655 3_556 ?
Cs2 Cl3 Cs4 101.93(4) 4_666 3_556 ?
Co1 Cl3 Cs3 92.47(5) . 2_545 ?
Cs3 Cl3 Cs3 80.35(4) 4_566 2_545 ?
Cs4 Cl3 Cs3 104.51(5) 1_655 2_545 ?
Cs2 Cl3 Cs3 171.87(5) 4_666 2_545 ?
Cs4 Cl3 Cs3 77.06(4) 3_556 2_545 ?
C1 N1 Co1 169.9(5) . . ?
C1 N1 Cs4 76.4(4) . 1_655 ?
Co1 N1 Cs4 93.69(17) . 1_655 ?
N1 C1 W1 176.7(5) . . ?
N1 C1 Cs4 86.2(4) . 1_655 ?
W1 C1 Cs4 91.05(18) . 1_655 ?
N2 C2 W1 176.4(5) . . ?
C2 N2 Co1 167.5(5) . 2_545 ?
C3 N3 Co1 170.0(5) . 4_665 ?
C3 N3 Cs1 89.0(4) . 2_645 ?
Co1 N3 Cs1 99.69(17) 4_665 2_645 ?
C3 N3 Cs2 93.4(4) . 1_655 ?
Co1 N3 Cs2 92.82(17) 4_665 1_655 ?
Cs1 N3 Cs2 81.34(11) 2_645 1_655 ?
N3 C3 W1 176.2(5) . . ?
N4 C4 W1 177.9(7) . . ?
N4 C4 Cs2 66.9(5) . . ?
W1 C4 Cs2 113.9(2) . . ?
N4 C4 Cs3 65.9(6) . . ?
W1 C4 Cs3 115.4(2) . . ?
Cs2 C4 Cs3 105.60(16) . . ?
C4 N4 Cs4 165.4(7) . 4_665 ?
C4 N4 Cs2 96.5(6) . . ?
Cs4 N4 Cs2 92.92(18) 4_665 . ?
C4 N4 Cs3 97.7(6) . . ?
Cs4 N4 Cs3 87.34(19) 4_665 . ?
Cs2 N4 Cs3 119.2(2) . . ?
N5 C5 W1 178.3(6) . . ?
N5 C5 Cs4 87.7(5) . 1_655 ?
W1 C5 Cs4 92.15(19) . 1_655 ?
N5 C5 Cs2 59.7(4) . 1_655 ?
W1 C5 Cs2 118.7(2) . 1_655 ?
Cs4 C5 Cs2 102.64(14) 1_655 1_655 ?
N5 C5 Cs3 64.8(5) . . ?
W1 C5 Cs3 116.0(2) . . ?
Cs4 C5 Cs3 144.89(17) 1_655 . ?
Cs2 C5 Cs3 82.66(12) 1_655 . ?
C5 N5 Cs1 146.7(6) . . ?
C5 N5 Cs2 103.4(5) . 1_655 ?
Cs1 N5 Cs2 101.50(16) . 1_655 ?
C5 N5 Cs3 98.2(5) . . ?
Cs1 N5 Cs3 101.57(18) . . ?
Cs2 N5 Cs3 94.22(18) 1_655 . ?
C5 N5 Cs4 74.9(5) . 1_655 ?
Cs1 N5 Cs4 76.43(15) . 1_655 ?
Cs2 N5 Cs4 108.73(19) 1_655 1_655 ?
Cs3 N5 Cs4 157.0(2) . 1_655 ?
N6 C6 W1 174.4(6) . . ?
N6 C6 Cs4 75.4(5) . 1_655 ?
W1 C6 Cs4 99.1(2) . 1_655 ?
N6 C6 Cs3 67.0(5) . 2_545 ?
W1 C6 Cs3 114.4(2) . 2_545 ?
Cs4 C6 Cs3 107.10(15) 1_655 2_545 ?
N6 C6 Cs2 61.7(5) . 2_545 ?
W1 C6 Cs2 121.3(2) . 2_545 ?
Cs4 C6 Cs2 103.25(15) 1_655 2_545 ?
Cs3 C6 Cs2 109.47(15) 2_545 2_545 ?
C6 N6 Cs4 163.4(6) . 3_556 ?
C6 N6 Cs4 85.2(5) . 1_655 ?
Cs4 N6 Cs4 79.52(15) 3_556 1_655 ?
C6 N6 Cs2 101.3(5) . 2_545 ?
Cs4 N6 Cs2 91.22(16) 3_556 2_545 ?
Cs4 N6 Cs2 114.60(19) 1_655 2_545 ?
C6 N6 Cs3 95.3(5) . 2_545 ?
Cs4 N6 Cs3 85.58(15) 3_556 2_545 ?
Cs4 N6 Cs3 116.4(2) 1_655 2_545 ?
Cs2 N6 Cs3 127.3(2) 2_545 2_545 ?
N7 C7 W1 179.9(8) . . ?
N7 C7 Cs4 91.4(5) . 1_655 ?
W1 C7 Cs4 88.72(19) . 1_655 ?
N7 C7 Cs1 64.8(5) . 2_645 ?
W1 C7 Cs1 115.1(2) . 2_645 ?
Cs4 C7 Cs1 156.16(17) 1_655 2_645 ?
C7 N7 Cs3 159.2(6) . 2_645 ?
C7 N7 Cs1 98.0(5) . 2_645 ?
Cs3 N7 Cs1 102.78(18) 2_645 2_645 ?
N8 C8 W1 177.1(6) . . ?
N8 C8 Cs3 63.6(5) . 2_545 ?
W1 C8 Cs3 116.4(2) . 2_545 ?
N8 C8 Cs2 63.4(5) . . ?
W1 C8 Cs2 113.6(2) . . ?
Cs3 C8 Cs2 84.04(13) 2_545 . ?
C8 N8 Cs1 151.2(6) . 2_545 ?
C8 N8 Cs3 98.4(5) . 2_545 ?
Cs1 N8 Cs3 105.66(18) 2_545 2_545 ?
C8 N8 Cs2 99.4(5) . . ?
Cs1 N8 Cs2 93.94(16) 2_545 . ?
Cs3 N8 Cs2 95.23(19) 2_545 . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        32.36
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.599
_refine_diff_density_min         -4.272
_refine_diff_density_rms         0.314


####################################################################### 
# 
# 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_p21_n
_database_code_depnum_ccdc_archive 'CCDC 1484751'
_audit_update_record             
;
2016-07-22 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          '523 K (dec.)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 Cl3 Co Cs4 N8 W'
_chemical_formula_weight         1088.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1257 0.1500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2980 0.9249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.6870 2.0167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -1.3246 6.5630 '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 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14


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                   9.4500(10)
_cell_length_b                   13.7960(10)
_cell_length_c                   16.7530(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.654(2)
_cell_angle_gamma                90.00
_cell_volume                     2173.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    473(2)
_cell_measurement_reflns_used    4771
_cell_measurement_theta_min      1.86
_cell_measurement_theta_max      32.36

_exptl_crystal_description       platelet
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    13.032
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4220
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_process_details   HKL2000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      473(2)
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Si
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19696
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         32.36
_reflns_number_total             7745
_reflns_number_gt                4771
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku CrystalClear'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PYMOL
_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)+(0.1021P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7745
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2100
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.70517(10) 0.43524(7) 0.43046(6) 0.0713(3) Uani 1 1 d . . .
Cs2 Cs -0.08809(11) 0.25820(9) 0.19706(7) 0.0767(3) Uani 1 1 d . . .
Cs3 Cs 0.47078(10) 0.46257(8) 0.13276(6) 0.0709(3) Uani 1 1 d . . .
Cs4 Cs -0.40859(9) 0.12657(7) 0.45551(5) 0.0574(2) Uani 1 1 d . . .
Co1 Co 0.16096(15) 0.26874(11) 0.45394(8) 0.0383(3) Uani 1 1 d . . .
W1 W 0.40572(4) 0.10513(3) 0.20909(2) 0.03028(12) Uani 1 1 d . . .
Cl1 Cl 0.3968(4) 0.3380(3) 0.4961(2) 0.0642(8) Uani 1 1 d . . .
Cl2 Cl -0.0772(4) 0.2046(3) 0.4125(2) 0.0690(9) Uani 1 1 d . . .
Cl3 Cl 0.2385(4) 0.1124(3) 0.5228(2) 0.0652(9) Uani 1 1 d . . .
N1 N 0.2364(10) 0.2134(7) 0.3473(6) 0.049(2) Uani 1 1 d . . .
C1 C 0.2933(10) 0.1785(8) 0.2990(5) 0.037(2) Uani 1 1 d . . .
C2 C 0.4036(12) -0.0278(8) 0.1393(6) 0.046(2) Uani 1 1 d . . .
N2 N 0.4003(11) -0.0981(7) 0.1047(7) 0.054(3) Uani 1 1 d . . .
N3 N 0.5848(10) 0.1695(7) 0.0582(6) 0.051(2) Uani 1 1 d . . .
C3 C 0.5254(11) 0.1440(8) 0.1107(6) 0.043(2) Uani 1 1 d . . .
C4 C 0.2854(14) 0.2165(11) 0.1345(7) 0.051(3) Uani 1 1 d . . .
N4 N 0.2377(18) 0.2582(15) 0.0981(11) 0.104(5) Uani 1 1 d . . .
C5 C 0.5294(12) 0.2276(9) 0.2553(6) 0.046(2) Uani 1 1 d . . .
N5 N 0.5987(13) 0.2919(9) 0.2773(8) 0.071(3) Uani 1 1 d . . .
C6 C 0.3950(10) 0.0004(9) 0.3095(6) 0.043(2) Uani 1 1 d . . .
N6 N 0.3930(14) -0.0442(10) 0.3596(8) 0.078(4) Uani 1 1 d . . .
C7 C 0.6201(13) 0.0491(8) 0.2401(7) 0.049(3) Uani 1 1 d . . .
N7 N 0.7267(12) 0.0162(11) 0.2555(8) 0.076(4) Uani 1 1 d . . .
C8 C 0.1884(11) 0.0525(8) 0.1896(7) 0.044(2) Uani 1 1 d . . .
N8 N 0.0738(11) 0.0316(10) 0.1793(9) 0.073(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N5 3.317(12) . ?
Cs1 N8 3.339(12) 2 ?
Cs1 N7 3.430(14) 2_655 ?
Cs1 Cl1 3.483(3) . ?
Cs1 Cl1 3.531(4) 3_666 ?
Cs1 C7 3.780(12) 2_655 ?
Cs1 N3 3.787(10) 2_655 ?
Cs1 Cl2 3.817(4) 1_655 ?
Cs1 Cs4 4.4221(13) 1_655 ?
Cs1 Cs2 5.0175(16) 2 ?
Cs1 Cs1 5.044(2) 3_666 ?
Cs1 Cs2 5.1553(15) 1_655 ?
Cs2 N5 3.401(13) 1_455 ?
Cs2 N6 3.474(15) 2 ?
Cs2 N8 3.505(14) . ?
Cs2 Cl1 3.609(4) 4_565 ?
Cs2 N4 3.638(16) . ?
Cs2 Cl3 3.668(4) 4_565 ?
Cs2 Cl2 3.676(4) . ?
Cs2 C6 3.814(12) 2 ?
Cs2 N1 3.821(10) . ?
Cs2 C4 3.823(13) . ?
Cs2 C5 3.859(11) 1_455 ?
Cs2 C8 3.868(11) . ?
Cs3 N7 3.342(11) 2_655 ?
Cs3 N8 3.355(14) 2 ?
Cs3 Cl3 3.432(4) 4_665 ?
Cs3 N6 3.454(13) 2 ?
Cs3 N5 3.507(13) . ?
Cs3 N4 3.589(19) . ?
Cs3 Cl2 3.589(4) 2 ?
Cs3 C8 3.680(12) 2 ?
Cs3 C6 3.717(10) 2 ?
Cs3 Cl3 3.736(4) 2 ?
Cs3 C4 3.822(14) . ?
Cs3 C5 3.848(13) . ?
Cs4 N4 3.082(19) 4_566 ?
Cs4 N6 3.290(12) 3_556 ?
Cs4 N6 3.325(15) 1_455 ?
Cs4 C6 3.401(11) 1_455 ?
Cs4 Cl2 3.454(4) . ?
Cs4 Cl1 3.549(4) 1_455 ?
Cs4 C5 3.626(11) 1_455 ?
Cs4 Cl3 3.630(4) 1_455 ?
Cs4 Cl3 3.670(4) 3_556 ?
Cs4 C1 3.723(10) 1_455 ?
Cs4 N5 3.763(13) 1_455 ?
Cs4 C7 3.799(12) 1_455 ?
Co1 N1 2.130(9) . ?
Co1 N3 2.131(9) 4_566 ?
Co1 N2 2.136(10) 2 ?
Co1 Cl2 2.454(4) . ?
Co1 Cl1 2.464(4) . ?
Co1 Cl3 2.520(4) . ?
W1 C5 2.155(12) . ?
W1 C3 2.157(9) . ?
W1 C8 2.172(11) . ?
W1 C2 2.174(11) . ?
W1 C1 2.177(9) . ?
W1 C7 2.183(12) . ?
W1 C4 2.221(15) . ?
W1 C6 2.227(12) . ?
W1 Cs4 4.3338(9) 1_655 ?
Cl1 Cs1 3.531(4) 3_666 ?
Cl1 Cs4 3.549(4) 1_655 ?
Cl1 Cs2 3.609(4) 4_666 ?
Cl2 Cs3 3.589(4) 2_545 ?
Cl2 Cs1 3.817(4) 1_455 ?
Cl3 Cs3 3.432(4) 4_566 ?
Cl3 Cs4 3.630(4) 1_655 ?
Cl3 Cs2 3.668(4) 4_666 ?
Cl3 Cs4 3.670(4) 3_556 ?
Cl3 Cs3 3.736(4) 2_545 ?
N1 C1 1.123(12) . ?
N1 Cs4 3.844(10) 1_655 ?
C1 Cs4 3.723(9) 1_655 ?
C2 N2 1.129(14) . ?
N2 Co1 2.136(10) 2_545 ?
N3 C3 1.145(12) . ?
N3 Co1 2.131(9) 4_665 ?
N3 Cs1 3.787(10) 2_645 ?
C4 N4 0.92(2) . ?
N4 Cs4 3.082(19) 4_665 ?
C5 N5 1.141(15) . ?
C5 Cs4 3.626(11) 1_655 ?
C5 Cs2 3.859(11) 1_655 ?
N5 Cs2 3.401(13) 1_655 ?
N5 Cs4 3.763(13) 1_655 ?
C6 N6 1.042(15) . ?
C6 Cs4 3.401(11) 1_655 ?
C6 Cs3 3.717(10) 2_545 ?
C6 Cs2 3.814(12) 2_545 ?
N6 Cs4 3.290(12) 3_556 ?
N6 Cs4 3.325(15) 1_655 ?
N6 Cs3 3.454(13) 2_545 ?
N6 Cs2 3.474(15) 2_545 ?
C7 N7 1.111(15) . ?
C7 Cs1 3.780(12) 2_645 ?
C7 Cs4 3.799(12) 1_655 ?
N7 Cs3 3.342(11) 2_645 ?
N7 Cs1 3.430(14) 2_645 ?
C8 N8 1.118(14) . ?
C8 Cs3 3.680(12) 2_545 ?
N8 Cs1 3.339(12) 2_545 ?
N8 Cs3 3.355(14) 2_545 ?

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
N5 Cs1 N8 69.4(3) . 2 ?
N5 Cs1 N7 64.0(3) . 2_655 ?
N8 Cs1 N7 65.1(3) 2 2_655 ?
N5 Cs1 Cl1 79.3(2) . . ?
N8 Cs1 Cl1 71.8(2) 2 . ?
N7 Cs1 Cl1 130.5(2) 2_655 . ?
N5 Cs1 Cl1 136.5(2) . 3_666 ?
N8 Cs1 Cl1 67.1(2) 2 3_666 ?
N7 Cs1 Cl1 96.3(3) 2_655 3_666 ?
Cl1 Cs1 Cl1 88.04(9) . 3_666 ?
N5 Cs1 C7 77.6(3) . 2_655 ?
N8 Cs1 C7 78.3(3) 2 2_655 ?
N7 Cs1 C7 16.8(3) 2_655 2_655 ?
Cl1 Cs1 C7 147.1(2) . 2_655 ?
Cl1 Cs1 C7 92.85(19) 3_666 2_655 ?
N5 Cs1 N3 131.7(3) . 2_655 ?
N8 Cs1 N3 94.0(3) 2 2_655 ?
N7 Cs1 N3 67.9(3) 2_655 2_655 ?
Cl1 Cs1 N3 139.77(14) . 2_655 ?
Cl1 Cs1 N3 52.12(14) 3_666 2_655 ?
C7 Cs1 N3 54.4(2) 2_655 2_655 ?
N5 Cs1 Cl2 64.3(2) . 1_655 ?
N8 Cs1 Cl2 133.7(2) 2 1_655 ?
N7 Cs1 Cl2 92.8(3) 2_655 1_655 ?
Cl1 Cs1 Cl2 100.23(9) . 1_655 ?
Cl1 Cs1 Cl2 159.07(9) 3_666 1_655 ?
C7 Cs1 Cl2 90.5(2) 2_655 1_655 ?
N3 Cs1 Cl2 115.57(15) 2_655 1_655 ?
N5 Cs1 Cs4 56.0(2) . 1_655 ?
N8 Cs1 Cs4 104.5(2) 2 1_655 ?
N7 Cs1 Cs4 118.0(2) 2_655 1_655 ?
Cl1 Cs1 Cs4 51.70(6) . 1_655 ?
Cl1 Cs1 Cs4 137.99(6) 3_666 1_655 ?
C7 Cs1 Cs4 126.89(18) 2_655 1_655 ?
N3 Cs1 Cs4 161.44(16) 2_655 1_655 ?
Cl2 Cs1 Cs4 48.89(6) 1_655 1_655 ?
N5 Cs1 Cs2 99.4(2) . 2 ?
N8 Cs1 Cs2 44.2(2) 2 2 ?
N7 Cs1 Cs2 51.5(3) 2_655 2 ?
Cl1 Cs1 Cs2 108.68(7) . 2 ?
Cl1 Cs1 Cs2 45.98(6) 3_666 2 ?
C7 Cs1 Cs2 53.38(19) 2_655 2 ?
N3 Cs1 Cs2 49.92(16) 2_655 2 ?
Cl2 Cs1 Cs2 143.58(7) 1_655 2 ?
Cs4 Cs1 Cs2 148.22(3) 1_655 2 ?
N5 Cs1 Cs1 112.3(2) . 3_666 ?
N8 Cs1 Cs1 60.8(2) 2 3_666 ?
N7 Cs1 Cs1 121.7(2) 2_655 3_666 ?
Cl1 Cs1 Cs1 44.40(6) . 3_666 ?
Cl1 Cs1 Cs1 43.64(6) 3_666 3_666 ?
C7 Cs1 Cs1 127.94(19) 2_655 3_666 ?
N3 Cs1 Cs1 95.59(13) 2_655 3_666 ?
Cl2 Cs1 Cs1 140.95(7) 1_655 3_666 ?
Cs4 Cs1 Cs1 95.29(3) 1_655 3_666 ?
Cs2 Cs1 Cs1 74.62(3) 2 3_666 ?
N5 Cs1 Cs2 40.5(2) . 1_655 ?
N8 Cs1 Cs2 96.2(2) 2 1_655 ?
N7 Cs1 Cs2 49.2(3) 2_655 1_655 ?
Cl1 Cs1 Cs2 116.63(7) . 1_655 ?
Cl1 Cs1 Cs2 145.19(7) 3_666 1_655 ?
C7 Cs1 Cs2 52.92(18) 2_655 1_655 ?
N3 Cs1 Cs2 101.92(13) 2_655 1_655 ?
Cl2 Cs1 Cs2 45.40(6) 1_655 1_655 ?
Cs4 Cs1 Cs2 74.31(2) 1_655 1_655 ?
Cs2 Cs1 Cs2 100.48(2) 2 1_655 ?
Cs1 Cs1 Cs2 152.16(4) 3_666 1_655 ?
N5 Cs2 N6 120.4(3) 1_455 2 ?
N5 Cs2 N8 124.0(3) 1_455 . ?
N6 Cs2 N8 115.4(3) 2 . ?
N5 Cs2 Cl1 117.6(2) 1_455 4_565 ?
N6 Cs2 Cl1 90.4(2) 2 4_565 ?
N8 Cs2 Cl1 64.6(2) . 4_565 ?
N5 Cs2 N4 171.4(4) 1_455 . ?
N6 Cs2 N4 51.7(4) 2 . ?
N8 Cs2 N4 64.2(4) . . ?
Cl1 Cs2 N4 62.1(3) 4_565 . ?
N5 Cs2 Cl3 84.9(2) 1_455 4_565 ?
N6 Cs2 Cl3 66.9(2) 2 4_565 ?
N8 Cs2 Cl3 122.1(2) . 4_565 ?
Cl1 Cs2 Cl3 57.51(8) 4_565 4_565 ?
N4 Cs2 Cl3 88.2(3) . 4_565 ?
N5 Cs2 Cl2 65.2(2) 1_455 . ?
N6 Cs2 Cl2 117.5(2) 2 . ?
N8 Cs2 Cl2 86.2(2) . . ?
Cl1 Cs2 Cl2 146.81(9) 4_565 . ?
N4 Cs2 Cl2 120.3(3) . . ?
Cl3 Cs2 Cl2 147.84(9) 4_565 . ?
N5 Cs2 C6 109.2(3) 1_455 2 ?
N6 Cs2 C6 15.6(2) 2 2 ?
N8 Cs2 C6 124.4(2) . 2 ?
Cl1 Cs2 C6 105.69(17) 4_565 2 ?
N4 Cs2 C6 63.8(4) . 2 ?
Cl3 Cs2 C6 74.24(17) 4_565 2 ?
Cl2 Cs2 C6 103.73(17) . 2 ?
N5 Cs2 N1 115.8(3) 1_455 . ?
N6 Cs2 N1 83.9(3) 2 . ?
N8 Cs2 N1 65.4(3) . . ?
Cl1 Cs2 N1 120.69(15) 4_565 . ?
N4 Cs2 N1 68.9(3) . . ?
Cl3 Cs2 N1 150.42(16) 4_565 . ?
Cl2 Cs2 N1 51.52(14) . . ?
C6 Cs2 N1 78.8(2) 2 . ?
N5 Cs2 C4 172.6(3) 1_455 . ?
N6 Cs2 C4 60.9(3) 2 . ?
N8 Cs2 C4 54.6(3) . . ?
Cl1 Cs2 C4 69.0(2) 4_565 . ?
N4 Cs2 C4 13.9(3) . . ?
Cl3 Cs2 C4 102.0(2) 4_565 . ?
Cl2 Cs2 C4 107.5(2) . . ?
C6 Cs2 C4 70.5(3) 2 . ?
N1 Cs2 C4 56.9(2) . . ?
N5 Cs2 C5 16.6(2) 1_455 1_455 ?
N6 Cs2 C5 133.7(3) 2 1_455 ?
N8 Cs2 C5 110.6(3) . 1_455 ?
Cl1 Cs2 C5 104.11(17) 4_565 1_455 ?
N4 Cs2 C5 166.2(3) . 1_455 ?
Cl3 Cs2 C5 84.17(18) 4_565 1_455 ?
Cl2 Cs2 C5 70.48(17) . 1_455 ?
C6 Cs2 C5 124.5(2) 2 1_455 ?
N1 Cs2 C5 121.8(2) . 1_455 ?
C4 Cs2 C5 165.0(3) . 1_455 ?
N5 Cs2 C8 136.9(3) 1_455 . ?
N6 Cs2 C8 100.9(3) 2 . ?
N8 Cs2 C8 16.5(2) . . ?
Cl1 Cs2 C8 70.41(18) 4_565 . ?
N4 Cs2 C8 51.7(4) . . ?
Cl3 Cs2 C8 125.56(19) 4_565 . ?
Cl2 Cs2 C8 86.02(19) . . ?
C6 Cs2 C8 108.4(2) 2 . ?
N1 Cs2 C8 53.3(2) . . ?
C4 Cs2 C8 40.2(3) . . ?
C5 Cs2 C8 125.5(3) 1_455 . ?
N7 Cs3 N8 65.9(3) 2_655 2 ?
N7 Cs3 Cl3 74.5(2) 2_655 4_665 ?
N8 Cs3 Cl3 139.2(2) 2 4_665 ?
N7 Cs3 N6 141.7(3) 2_655 2 ?
N8 Cs3 N6 75.8(3) 2 2 ?
Cl3 Cs3 N6 143.2(2) 4_665 2 ?
N7 Cs3 N5 62.9(3) 2_655 . ?
N8 Cs3 N5 67.0(3) 2 . ?
Cl3 Cs3 N5 86.9(2) 4_665 . ?
N6 Cs3 N5 103.5(3) 2 . ?
N7 Cs3 N4 137.9(4) 2_655 . ?
N8 Cs3 N4 104.1(4) 2 . ?
Cl3 Cs3 N4 98.6(3) 4_665 . ?
N6 Cs3 N4 52.2(4) 2 . ?
N5 Cs3 N4 75.4(4) . . ?
N7 Cs3 Cl2 70.7(3) 2_655 2 ?
N8 Cs3 Cl2 89.9(2) 2 2 ?
Cl3 Cs3 Cl2 86.00(9) 4_665 2 ?
N6 Cs3 Cl2 109.5(3) 2 2 ?
N5 Cs3 Cl2 133.3(2) . 2 ?
N4 Cs3 Cl2 151.2(3) . 2 ?
N7 Cs3 C8 82.4(3) 2_655 2 ?
N8 Cs3 C8 17.5(2) 2 2 ?
Cl3 Cs3 C8 156.53(19) 4_665 2 ?
N6 Cs3 C8 59.4(3) 2 2 ?
N5 Cs3 C8 79.0(3) . 2 ?
N4 Cs3 C8 95.9(3) . 2 ?
Cl2 Cs3 C8 90.15(18) 2 2 ?
N7 Cs3 C6 126.1(3) 2_655 2 ?
N8 Cs3 C6 60.7(3) 2 2 ?
Cl3 Cs3 C6 159.31(19) 4_665 2 ?
N6 Cs3 C6 16.2(2) 2 2 ?
N5 Cs3 C6 100.4(3) . 2 ?
N4 Cs3 C6 65.2(3) . 2 ?
Cl2 Cs3 C6 102.2(2) 2 2 ?
C8 Cs3 C6 43.7(2) 2 2 ?
N7 Cs3 Cl3 129.3(3) 2_655 2 ?
N8 Cs3 Cl3 113.0(2) 2 2 ?
Cl3 Cs3 Cl3 99.19(8) 4_665 2 ?
N6 Cs3 Cl3 65.2(3) 2 2 ?
N5 Cs3 Cl3 167.4(2) . 2 ?
N4 Cs3 Cl3 92.7(3) . 2 ?
Cl2 Cs3 Cl3 58.54(8) 2 2 ?
C8 Cs3 Cl3 98.46(18) 2 2 ?
C6 Cs3 Cl3 70.25(17) 2 2 ?
N7 Cs3 C4 124.0(3) 2_655 . ?
N8 Cs3 C4 98.3(3) 2 . ?
Cl3 Cs3 C4 95.7(2) 4_665 . ?
N6 Cs3 C4 61.1(3) 2 . ?
N5 Cs3 C4 61.6(3) . . ?
N4 Cs3 C4 13.9(3) . . ?
Cl2 Cs3 C4 165.0(2) 2 . ?
C8 Cs3 C4 94.0(2) 2 . ?
C6 Cs3 C4 71.6(3) 2 . ?
Cl3 Cs3 C4 106.6(2) 2 . ?
N7 Cs3 C5 79.5(3) 2_655 . ?
N8 Cs3 C5 76.3(3) 2 . ?
Cl3 Cs3 C5 87.57(17) 4_665 . ?
N6 Cs3 C5 92.8(3) 2 . ?
N5 Cs3 C5 17.1(2) . . ?
N4 Cs3 C5 58.6(4) . . ?
Cl2 Cs3 C5 150.19(19) 2 . ?
C8 Cs3 C5 84.3(2) 2 . ?
C6 Cs3 C5 93.9(2) 2 . ?
Cl3 Cs3 C5 151.26(18) 2 . ?
C4 Cs3 C5 44.7(3) . . ?
N4 Cs4 N6 58.2(4) 4_566 3_556 ?
N4 Cs4 N6 158.3(4) 4_566 1_455 ?
N6 Cs4 N6 100.4(3) 3_556 1_455 ?
N4 Cs4 C6 173.3(3) 4_566 1_455 ?
N6 Cs4 C6 118.1(3) 3_556 1_455 ?
N6 Cs4 C6 17.8(3) 1_455 1_455 ?
N4 Cs4 Cl2 69.8(3) 4_566 . ?
N6 Cs4 Cl2 110.3(2) 3_556 . ?
N6 Cs4 Cl2 126.8(2) 1_455 . ?
C6 Cs4 Cl2 116.81(18) 1_455 . ?
N4 Cs4 Cl1 68.2(3) 4_566 1_455 ?
N6 Cs4 Cl1 94.5(3) 3_556 1_455 ?
N6 Cs4 Cl1 113.4(2) 1_455 1_455 ?
C6 Cs4 Cl1 107.6(2) 1_455 1_455 ?
Cl2 Cs4 Cl1 106.34(9) . 1_455 ?
N4 Cs4 C5 122.6(4) 4_566 1_455 ?
N6 Cs4 C5 172.8(3) 3_556 1_455 ?
N6 Cs4 C5 78.1(3) 1_455 1_455 ?
C6 Cs4 C5 60.3(3) 1_455 1_455 ?
Cl2 Cs4 C5 75.8(2) . 1_455 ?
Cl1 Cs4 C5 79.73(19) 1_455 1_455 ?
N4 Cs4 Cl3 98.2(3) 4_566 1_455 ?
N6 Cs4 Cl3 69.3(2) 3_556 1_455 ?
N6 Cs4 Cl3 67.7(2) 1_455 1_455 ?
C6 Cs4 Cl3 75.10(18) 1_455 1_455 ?
Cl2 Cs4 Cl3 164.03(9) . 1_455 ?
Cl1 Cs4 Cl3 58.36(8) 1_455 1_455 ?
C5 Cs4 Cl3 103.78(19) 1_455 1_455 ?
N4 Cs4 Cl3 103.2(4) 4_566 3_556 ?
N6 Cs4 Cl3 67.5(3) 3_556 3_556 ?
N6 Cs4 Cl3 68.4(2) 1_455 3_556 ?
C6 Cs4 Cl3 79.3(2) 1_455 3_556 ?
Cl2 Cs4 Cl3 84.45(9) . 3_556 ?
Cl1 Cs4 Cl3 161.68(9) 1_455 3_556 ?
C5 Cs4 Cl3 117.79(19) 1_455 3_556 ?
Cl3 Cs4 Cl3 109.14(7) 1_455 3_556 ?
N4 Cs4 C1 134.2(4) 4_566 1_455 ?
N6 Cs4 C1 133.6(3) 3_556 1_455 ?
N6 Cs4 C1 56.3(3) 1_455 1_455 ?
C6 Cs4 C1 43.2(3) 1_455 1_455 ?
Cl2 Cs4 C1 115.58(16) . 1_455 ?
Cl1 Cs4 C1 66.83(17) 1_455 1_455 ?
C5 Cs4 C1 39.9(2) 1_455 1_455 ?
Cl3 Cs4 C1 64.81(15) 1_455 1_455 ?
Cl3 Cs4 C1 122.42(17) 3_556 1_455 ?
N4 Cs4 N5 105.1(4) 4_566 1_455 ?
N6 Cs4 N5 162.5(3) 3_556 1_455 ?
N6 Cs4 N5 95.7(3) 1_455 1_455 ?
C6 Cs4 N5 77.9(3) 1_455 1_455 ?
Cl2 Cs4 N5 63.8(2) . 1_455 ?
Cl1 Cs4 N5 72.8(2) 1_455 1_455 ?
C5 Cs4 N5 17.6(2) 1_455 1_455 ?
Cl3 Cs4 N5 111.6(2) 1_455 1_455 ?
Cl3 Cs4 N5 125.5(2) 3_556 1_455 ?
C1 Cs4 N5 52.9(2) 1_455 1_455 ?
N4 Cs4 C7 144.4(4) 4_566 1_455 ?
N6 Cs4 C7 142.8(3) 3_556 1_455 ?
N6 Cs4 C7 55.3(3) 1_455 1_455 ?
C6 Cs4 C7 42.1(3) 1_455 1_455 ?
Cl2 Cs4 C7 74.8(2) . 1_455 ?
Cl1 Cs4 C7 120.00(19) 1_455 1_455 ?
C5 Cs4 C7 41.4(3) 1_455 1_455 ?
Cl3 Cs4 C7 115.7(2) 1_455 1_455 ?
Cl3 Cs4 C7 76.69(19) 3_556 1_455 ?
C1 Cs4 C7 60.3(2) 1_455 1_455 ?
N5 Cs4 C7 53.7(3) 1_455 1_455 ?
N1 Co1 N3 177.4(4) . 4_566 ?
N1 Co1 N2 91.1(4) . 2 ?
N3 Co1 N2 86.3(4) 4_566 2 ?
N1 Co1 Cl2 90.4(3) . . ?
N3 Co1 Cl2 90.1(3) 4_566 . ?
N2 Co1 Cl2 88.9(3) 2 . ?
N1 Co1 Cl1 90.6(3) . . ?
N3 Co1 Cl1 88.8(3) 4_566 . ?
N2 Co1 Cl1 89.7(3) 2 . ?
Cl2 Co1 Cl1 178.28(14) . . ?
N1 Co1 Cl3 88.3(3) . . ?
N3 Co1 Cl3 94.2(3) 4_566 . ?
N2 Co1 Cl3 178.8(3) 2 . ?
Cl2 Co1 Cl3 92.17(14) . . ?
Cl1 Co1 Cl3 89.23(13) . . ?
C5 W1 C3 76.9(4) . . ?
C5 W1 C8 142.0(4) . . ?
C3 W1 C8 121.8(4) . . ?
C5 W1 C2 146.2(4) . . ?
C3 W1 C2 77.1(4) . . ?
C8 W1 C2 71.2(4) . . ?
C5 W1 C1 70.8(4) . . ?
C3 W1 C1 137.9(4) . . ?
C8 W1 C1 75.0(4) . . ?
C2 W1 C1 141.7(4) . . ?
C5 W1 C7 74.6(4) . . ?
C3 W1 C7 74.1(4) . . ?
C8 W1 C7 139.4(5) . . ?
C2 W1 C7 77.8(4) . . ?
C1 W1 C7 120.3(4) . . ?
C5 W1 C4 83.6(5) . . ?
C3 W1 C4 71.1(4) . . ?
C8 W1 C4 73.9(5) . . ?
C2 W1 C4 107.7(5) . . ?
C1 W1 C4 79.1(4) . . ?
C7 W1 C4 142.2(4) . . ?
C5 W1 C6 107.5(4) . . ?
C3 W1 C6 143.6(4) . . ?
C8 W1 C6 77.5(4) . . ?
C2 W1 C6 81.9(4) . . ?
C1 W1 C6 73.6(4) . . ?
C7 W1 C6 72.6(4) . . ?
C4 W1 C6 144.6(4) . . ?
C5 W1 Cs4 56.6(3) . 1_655 ?
C3 W1 Cs4 121.2(3) . 1_655 ?
C8 W1 Cs4 117.0(3) . 1_655 ?
C2 W1 Cs4 123.5(3) . 1_655 ?
C1 W1 Cs4 59.2(3) . 1_655 ?
C7 W1 Cs4 61.2(3) . 1_655 ?
C4 W1 Cs4 128.7(3) . 1_655 ?
C6 W1 Cs4 50.9(3) . 1_655 ?
Co1 Cl1 Cs1 145.12(15) . . ?
Co1 Cl1 Cs1 99.97(11) . 3_666 ?
Cs1 Cl1 Cs1 91.96(9) . 3_666 ?
Co1 Cl1 Cs4 95.61(11) . 1_655 ?
Cs1 Cl1 Cs4 77.92(7) . 1_655 ?
Cs1 Cl1 Cs4 163.61(12) 3_666 1_655 ?
Co1 Cl1 Cs2 94.38(11) . 4_666 ?
Cs1 Cl1 Cs2 118.61(10) . 4_666 ?
Cs1 Cl1 Cs2 89.30(9) 3_666 4_666 ?
Cs4 Cl1 Cs2 84.43(8) 1_655 4_666 ?
Co1 Cl2 Cs4 151.45(15) . . ?
Co1 Cl2 Cs3 97.29(12) . 2_545 ?
Cs4 Cl2 Cs3 91.89(9) . 2_545 ?
Co1 Cl2 Cs2 98.13(12) . . ?
Cs4 Cl2 Cs2 109.23(9) . . ?
Cs3 Cl2 Cs2 87.77(8) 2_545 . ?
Co1 Cl2 Cs1 99.39(12) . 1_455 ?
Cs4 Cl2 Cs1 74.74(7) . 1_455 ?
Cs3 Cl2 Cs1 163.05(10) 2_545 1_455 ?
Cs2 Cl2 Cs1 86.93(9) . 1_455 ?
Co1 Cl3 Cs3 107.89(12) . 4_566 ?
Co1 Cl3 Cs4 92.66(10) . 1_655 ?
Cs3 Cl3 Cs4 158.63(12) 4_566 1_655 ?
Co1 Cl3 Cs2 91.99(11) . 4_666 ?
Cs3 Cl3 Cs2 90.83(9) 4_566 4_666 ?
Cs4 Cl3 Cs2 82.46(8) 1_655 4_666 ?
Co1 Cl3 Cs4 156.74(15) . 3_556 ?
Cs3 Cl3 Cs4 90.85(8) 4_566 3_556 ?
Cs4 Cl3 Cs4 70.86(7) 1_655 3_556 ?
Cs2 Cl3 Cs4 101.61(10) 4_666 3_556 ?
Co1 Cl3 Cs3 92.54(12) . 2_545 ?
Cs3 Cl3 Cs3 80.81(8) 4_566 2_545 ?
Cs4 Cl3 Cs3 104.63(10) 1_655 2_545 ?
Cs2 Cl3 Cs3 171.39(11) 4_666 2_545 ?
Cs4 Cl3 Cs3 76.62(8) 3_556 2_545 ?
C1 N1 Co1 169.0(9) . . ?
C1 N1 Cs2 90.3(8) . . ?
Co1 N1 Cs2 100.4(3) . . ?
C1 N1 Cs4 75.4(7) . 1_655 ?
Co1 N1 Cs4 93.7(3) . 1_655 ?
Cs2 N1 Cs4 165.4(3) . 1_655 ?
N1 C1 W1 177.4(10) . . ?
N1 C1 Cs4 87.6(7) . 1_655 ?
W1 C1 Cs4 90.6(3) . 1_655 ?
N2 C2 W1 178.0(10) . . ?
C2 N2 Co1 165.3(10) . 2_545 ?
C3 N3 Co1 169.6(9) . 4_665 ?
C3 N3 Cs1 89.7(8) . 2_645 ?
Co1 N3 Cs1 99.5(3) 4_665 2_645 ?
N3 C3 W1 176.2(10) . . ?
N4 C4 W1 172.9(18) . . ?
N4 C4 Cs3 68.6(16) . . ?
W1 C4 Cs3 114.2(5) . . ?
N4 C4 Cs2 71.5(14) . . ?
W1 C4 Cs2 112.7(4) . . ?
Cs3 C4 Cs2 107.7(4) . . ?
C4 N4 Cs4 170.5(19) . 4_665 ?
C4 N4 Cs3 97.5(17) . . ?
Cs4 N4 Cs3 86.6(5) 4_665 . ?
C4 N4 Cs2 94.5(14) . . ?
Cs4 N4 Cs2 91.0(4) 4_665 . ?
Cs3 N4 Cs2 117.4(5) . . ?
N5 C5 W1 177.1(11) . . ?
N5 C5 Cs4 88.0(9) . 1_655 ?
W1 C5 Cs4 93.6(4) . 1_655 ?
N5 C5 Cs3 64.3(9) . . ?
W1 C5 Cs3 115.1(4) . . ?
Cs4 C5 Cs3 145.0(3) 1_655 . ?
N5 C5 Cs2 58.3(8) . 1_655 ?
W1 C5 Cs2 118.9(4) . 1_655 ?
Cs4 C5 Cs2 101.9(3) 1_655 1_655 ?
Cs3 C5 Cs2 82.1(2) . 1_655 ?
C5 N5 Cs1 146.5(10) . . ?
C5 N5 Cs2 105.1(9) . 1_655 ?
Cs1 N5 Cs2 100.2(3) . 1_655 ?
C5 N5 Cs3 98.7(10) . . ?
Cs1 N5 Cs3 101.0(3) . . ?
Cs2 N5 Cs3 94.2(3) 1_655 . ?
C5 N5 Cs4 74.4(9) . 1_655 ?
Cs1 N5 Cs4 77.0(3) . 1_655 ?
Cs2 N5 Cs4 108.4(3) 1_655 1_655 ?
Cs3 N5 Cs4 157.4(4) . 1_655 ?
N6 C6 W1 175.4(13) . . ?
N6 C6 Cs4 77.0(10) . 1_655 ?
W1 C6 Cs4 98.6(4) . 1_655 ?
N6 C6 Cs3 67.5(9) . 2_545 ?
W1 C6 Cs3 113.6(4) . 2_545 ?
Cs4 C6 Cs3 109.9(3) 1_655 2_545 ?
N6 C6 Cs2 63.4(10) . 2_545 ?
W1 C6 Cs2 119.3(4) . 2_545 ?
Cs4 C6 Cs2 103.9(3) 1_655 2_545 ?
Cs3 C6 Cs2 110.1(3) 2_545 2_545 ?
C6 N6 Cs4 163.6(13) . 3_556 ?
C6 N6 Cs4 85.2(10) . 1_655 ?
Cs4 N6 Cs4 79.6(3) 3_556 1_655 ?
C6 N6 Cs3 96.4(10) . 2_545 ?
Cs4 N6 Cs3 85.8(3) 3_556 2_545 ?
Cs4 N6 Cs3 118.6(4) 1_655 2_545 ?
C6 N6 Cs2 101.0(11) . 2_545 ?
Cs4 N6 Cs2 90.6(3) 3_556 2_545 ?
Cs4 N6 Cs2 113.5(4) 1_655 2_545 ?
Cs3 N6 Cs2 126.0(4) 2_545 2_545 ?
N7 C7 W1 176.6(13) . . ?
N7 C7 Cs1 63.4(9) . 2_645 ?
W1 C7 Cs1 115.6(4) . 2_645 ?
N7 C7 Cs4 92.4(10) . 1_655 ?
W1 C7 Cs4 88.6(3) . 1_655 ?
Cs1 C7 Cs4 155.8(4) 2_645 1_655 ?
C7 N7 Cs3 157.8(11) . 2_645 ?
C7 N7 Cs1 99.7(10) . 2_645 ?
Cs3 N7 Cs1 102.1(3) 2_645 2_645 ?
N8 C8 W1 175.4(11) . . ?
N8 C8 Cs3 64.5(9) . 2_545 ?
W1 C8 Cs3 116.5(4) . 2_545 ?
N8 C8 Cs2 63.0(9) . . ?
W1 C8 Cs2 112.4(4) . . ?
Cs3 C8 Cs2 83.7(2) 2_545 . ?
C8 N8 Cs1 152.6(12) . 2_545 ?
C8 N8 Cs3 98.0(10) . 2_545 ?
Cs1 N8 Cs3 103.8(3) 2_545 2_545 ?
C8 N8 Cs2 100.5(10) . . ?
Cs1 N8 Cs2 94.3(3) 2_545 . ?
Cs3 N8 Cs2 94.5(4) 2_545 . ?

_diffrn_measured_fraction_theta_max 0.908
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.609
_refine_diff_density_min         -3.524
_refine_diff_density_rms         0.422



_exptl_crystal_preparation       ', Magnetic properties'
