# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_jh483
_database_code_depnum_ccdc_archive 'CCDC 1054460'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 '{[Ni(C12H8N2)2]2Sn2S6*C10H8N2*1/2H2O' 
;
_chemical_name_common            "[Ni(phen)2]2Sn2S6*4,4'-bipy*1/2H2O"
_chemical_melting_point          ?
_chemical_formula_moiety         'Sn2S6, Ni2C48H32N8, c10H8N2, H2O'
_chemical_formula_sum            'C58 H42 N10 Ni2 O S6 Sn2'
_chemical_formula_weight         1442.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   18.3431(6)
_cell_length_b                   19.4475(6)
_cell_length_c                   15.0835(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.556(2)
_cell_angle_gamma                90.00
_cell_volume                     5355.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6419
_cell_measurement_theta_min      1.53
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_T_max  0.7793
_exptl_absorpt_process_details   'X-Shape (STOE & CIE, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction System'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            31723
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         28.00
_reflns_number_total             6419
_reflns_number_gt                5042
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE-IPDS Program Package'
_computing_cell_refinement       'STOE-IPDS Program Package'
_computing_data_reduction        'STOE-IPDS Program Package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0525P)²+10.8420P] 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     SHELXL
_refine_ls_extinction_coef       0.00052(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6419
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Sn1 Sn 0.5000 0.157531(16) 0.2500 0.02958(11) Uani 1 2 d S . .
Sn2 Sn 0.5000 0.332272(16) 0.2500 0.03130(12) Uani 1 2 d S . .
S1 S 0.44192(5) 0.08073(5) 0.14682(7) 0.0346(2) Uani 1 1 d . . .
S2 S 0.41963(5) 0.24454(4) 0.30691(7) 0.0354(2) Uani 1 1 d . . .
S3 S 0.44765(5) 0.40841(5) 0.14212(7) 0.0355(2) Uani 1 1 d . . .
Ni1 Ni 0.5000 -0.00824(3) 0.2500 0.03015(16) Uani 1 2 d S . .
Ni2 Ni 0.5000 0.49756(3) 0.2500 0.03148(17) Uani 1 2 d S . .
N1 N 0.40819(17) -0.02171(15) 0.3216(2) 0.0341(7) Uani 1 1 d . . .
N2 N 0.43951(18) -0.08277(15) 0.1708(2) 0.0336(7) Uani 1 1 d . . .
C1 C 0.4550(2) -0.11132(19) 0.0951(3) 0.0399(9) Uani 1 1 d . . .
H1 H 0.5013 -0.1020 0.0745 0.048 Uiso 1 1 calc R . .
C2 C 0.4061(3) -0.1550(2) 0.0438(3) 0.0457(10) Uani 1 1 d . . .
H2 H 0.4190 -0.1743 -0.0104 0.055 Uiso 1 1 calc R . .
C3 C 0.3400(3) -0.1688(2) 0.0737(4) 0.0485(11) Uani 1 1 d . . .
H3 H 0.3062 -0.1978 0.0399 0.058 Uiso 1 1 calc R . .
C4 C 0.3213(2) -0.1405(2) 0.1543(3) 0.0427(9) Uani 1 1 d . . .
C5 C 0.2535(3) -0.1538(2) 0.1915(4) 0.0508(11) Uani 1 1 d . . .
H5 H 0.2182 -0.1831 0.1606 0.061 Uiso 1 1 calc R . .
C6 C 0.2390(2) -0.1253(2) 0.2696(4) 0.0501(11) Uani 1 1 d . . .
H6 H 0.1939 -0.1350 0.2930 0.060 Uiso 1 1 calc R . .
C7 C 0.2910(2) -0.0806(2) 0.3175(3) 0.0420(10) Uani 1 1 d . . .
C8 C 0.2797(2) -0.0504(2) 0.3993(3) 0.0468(10) Uani 1 1 d . . .
H8 H 0.2361 -0.0597 0.4265 0.056 Uiso 1 1 calc R . .
C9 C 0.3317(3) -0.0076(2) 0.4399(3) 0.0476(11) Uani 1 1 d . . .
H9 H 0.3248 0.0127 0.4958 0.057 Uiso 1 1 calc R . .
C10 C 0.3952(2) 0.0064(2) 0.3986(3) 0.0396(9) Uani 1 1 d . . .
H10 H 0.4304 0.0371 0.4269 0.047 Uiso 1 1 calc R . .
C11 C 0.3572(2) -0.06569(18) 0.2819(3) 0.0335(8) Uani 1 1 d . . .
C12 C 0.3734(2) -0.09705(18) 0.2004(3) 0.0345(8) Uani 1 1 d . . .
N21 N 0.59902(17) 0.51048(15) 0.1951(2) 0.0338(7) Uani 1 1 d . . .
N22 N 0.55166(18) 0.57240(15) 0.3373(2) 0.0347(7) Uani 1 1 d . . .
C21 C 0.6197(2) 0.4823(2) 0.1219(3) 0.0417(9) Uani 1 1 d . . .
H21 H 0.5870 0.4520 0.0886 0.050 Uiso 1 1 calc R . .
C22 C 0.6883(2) 0.4956(2) 0.0915(3) 0.0476(11) Uani 1 1 d . . .
H22 H 0.7010 0.4751 0.0380 0.057 Uiso 1 1 calc R . .
C23 C 0.7367(2) 0.5381(2) 0.1391(3) 0.0449(10) Uani 1 1 d . . .
H23 H 0.7835 0.5469 0.1194 0.054 Uiso 1 1 calc R . .
C24 C 0.7165(2) 0.5687(2) 0.2175(3) 0.0399(9) Uani 1 1 d . . .
C25 C 0.7627(2) 0.6138(2) 0.2717(3) 0.0471(10) Uani 1 1 d . . .
H25 H 0.8103 0.6238 0.2553 0.057 Uiso 1 1 calc R . .
C26 C 0.7405(3) 0.6430(2) 0.3461(3) 0.0498(11) Uani 1 1 d . . .
H26 H 0.7729 0.6724 0.3815 0.060 Uiso 1 1 calc R . .
C27 C 0.6685(2) 0.6300(2) 0.3720(3) 0.0410(9) Uani 1 1 d . . .
C28 C 0.6403(3) 0.6592(2) 0.4473(3) 0.0472(11) Uani 1 1 d . . .
H28 H 0.6703 0.6883 0.4861 0.057 Uiso 1 1 calc R . .
C29 C 0.5701(3) 0.6458(2) 0.4645(3) 0.0443(10) Uani 1 1 d . . .
H29 H 0.5506 0.6659 0.5145 0.053 Uiso 1 1 calc R . .
C30 C 0.5272(2) 0.6021(2) 0.4074(3) 0.0391(9) Uani 1 1 d . . .
H30 H 0.4782 0.5933 0.4196 0.047 Uiso 1 1 calc R . .
C31 C 0.6214(2) 0.58605(18) 0.3195(3) 0.0337(8) Uani 1 1 d . . .
C32 C 0.6462(2) 0.55396(18) 0.2423(3) 0.0341(8) Uani 1 1 d . . .
C41 C 0.2148(2) 0.2504(2) 0.0209(3) 0.0430(9) Uani 1 1 d . . .
C42 C 0.1496(3) 0.2667(4) -0.0261(4) 0.083(2) Uani 1 1 d . . .
H42 H 0.1478 0.2779 -0.0875 0.100 Uiso 1 1 calc R . .
C43 C 0.0860(3) 0.2668(4) 0.0166(4) 0.087(2) Uani 1 1 d . . .
H43 H 0.0413 0.2773 -0.0180 0.104 Uiso 1 1 calc R . .
N41 N 0.0831(3) 0.2532(2) 0.1018(3) 0.0632(12) Uani 1 1 d . . .
C44 C 0.1459(3) 0.2374(3) 0.1465(4) 0.0628(13) Uani 1 1 d . . .
H44 H 0.1458 0.2269 0.2080 0.075 Uiso 1 1 calc R . .
C45 C 0.2121(3) 0.2350(3) 0.1099(3) 0.0551(12) Uani 1 1 d . . .
H45 H 0.2556 0.2228 0.1458 0.066 Uiso 1 1 calc R . .
O1 O 0.0262(6) 0.2339(6) 0.2718(8) 0.121(5) Uani 0.50 1 d P . .
H2O1 H 0.0265 0.2424 0.3292 0.181 Uiso 0.50 1 d PR . .
H1O1 H 0.0119 0.2722 0.2442 0.181 Uiso 0.50 1 d PR . .


_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
Sn1 S1 2.3382(10) . ?
Sn1 S1 2.3382(10) 2_655 ?
Sn1 S2 2.4532(9) 2_655 ?
Sn1 S2 2.4532(9) . ?
Sn2 S3 2.3366(10) 2_655 ?
Sn2 S3 2.3366(10) . ?
Sn2 S2 2.4630(9) . ?
Sn2 S2 2.4630(9) 2_655 ?
S1 Ni1 2.4960(11) . ?
S3 Ni2 2.5047(11) . ?
Ni1 N1 2.103(3) 2_655 ?
Ni1 N1 2.103(3) . ?
Ni1 N2 2.122(3) . ?
Ni1 N2 2.122(3) 2_655 ?
Ni1 S1 2.4960(11) 2_655 ?
Ni2 N21 2.083(3) 2_655 ?
Ni2 N21 2.083(3) . ?
Ni2 N22 2.124(3) . ?
Ni2 N22 2.124(3) 2_655 ?
Ni2 S3 2.5047(11) 2_655 ?
N1 C10 1.326(5) . ?
N1 C11 1.363(5) . ?
N2 C1 1.324(5) . ?
N2 C12 1.361(5) . ?
C1 C2 1.411(6) . ?
C2 C3 1.360(7) . ?
C3 C4 1.407(7) . ?
C4 C12 1.408(6) . ?
C4 C5 1.436(6) . ?
C5 C6 1.351(7) . ?
C6 C7 1.433(6) . ?
C7 C8 1.400(7) . ?
C7 C11 1.404(5) . ?
C8 C9 1.367(7) . ?
C9 C10 1.400(6) . ?
C11 C12 1.430(6) . ?
N21 C21 1.321(5) . ?
N21 C32 1.360(5) . ?
N22 C30 1.321(5) . ?
N22 C31 1.358(5) . ?
C21 C22 1.404(6) . ?
C22 C23 1.365(7) . ?
C23 C24 1.406(6) . ?
C24 C32 1.406(5) . ?
C24 C25 1.422(6) . ?
C25 C26 1.355(7) . ?
C26 C27 1.436(6) . ?
C27 C31 1.404(6) . ?
C27 C28 1.413(6) . ?
C28 C29 1.363(7) . ?
C29 C30 1.397(6) . ?
C31 C32 1.434(6) . ?
C41 C42 1.368(7) . ?
C41 C45 1.380(7) . ?
C41 C41 1.490(9) 7 ?
C42 C43 1.386(8) . ?
C43 N41 1.317(8) . ?
N41 C44 1.313(7) . ?
C44 C45 1.383(7) . ?
O1 O1 1.11(2) 2 ?

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
S1 Sn1 S1 100.59(5) . 2_655 ?
S1 Sn1 S2 117.27(4) . 2_655 ?
S1 Sn1 S2 115.02(3) 2_655 2_655 ?
S1 Sn1 S2 115.02(3) . . ?
S1 Sn1 S2 117.28(4) 2_655 . ?
S2 Sn1 S2 92.78(4) 2_655 . ?
S3 Sn2 S3 101.36(5) 2_655 . ?
S3 Sn2 S2 114.57(3) 2_655 . ?
S3 Sn2 S2 117.52(3) . . ?
S3 Sn2 S2 117.53(3) 2_655 2_655 ?
S3 Sn2 S2 114.57(3) . 2_655 ?
S2 Sn2 S2 92.30(4) . 2_655 ?
Sn1 S1 Ni1 83.59(4) . . ?
Sn1 S2 Sn2 87.46(3) . . ?
Sn2 S3 Ni2 83.13(4) . . ?
N1 Ni1 N1 165.69(17) 2_655 . ?
N1 Ni1 N2 91.54(13) 2_655 . ?
N1 Ni1 N2 78.64(13) . . ?
N1 Ni1 N2 78.64(13) 2_655 2_655 ?
N1 Ni1 N2 91.54(13) . 2_655 ?
N2 Ni1 N2 93.84(18) . 2_655 ?
N1 Ni1 S1 95.27(9) 2_655 2_655 ?
N1 Ni1 S1 94.64(9) . 2_655 ?
N2 Ni1 S1 173.19(9) . 2_655 ?
N2 Ni1 S1 87.36(9) 2_655 2_655 ?
N1 Ni1 S1 94.64(9) 2_655 . ?
N1 Ni1 S1 95.27(9) . . ?
N2 Ni1 S1 87.36(9) . . ?
N2 Ni1 S1 173.19(9) 2_655 . ?
S1 Ni1 S1 92.23(5) 2_655 . ?
N21 Ni2 N21 166.14(17) 2_655 . ?
N21 Ni2 N22 91.43(13) 2_655 . ?
N21 Ni2 N22 79.03(13) . . ?
N21 Ni2 N22 79.03(13) 2_655 2_655 ?
N21 Ni2 N22 91.43(13) . 2_655 ?
N22 Ni2 N22 93.47(18) . 2_655 ?
N21 Ni2 S3 92.71(10) 2_655 . ?
N21 Ni2 S3 96.87(10) . . ?
N22 Ni2 S3 175.86(9) . . ?
N22 Ni2 S3 87.22(9) 2_655 . ?
N21 Ni2 S3 96.87(10) 2_655 2_655 ?
N21 Ni2 S3 92.71(9) . 2_655 ?
N22 Ni2 S3 87.22(9) . 2_655 ?
N22 Ni2 S3 175.86(9) 2_655 2_655 ?
S3 Ni2 S3 92.39(5) . 2_655 ?
C10 N1 C11 118.0(3) . . ?
C10 N1 Ni1 128.2(3) . . ?
C11 N1 Ni1 113.7(3) . . ?
C1 N2 C12 118.0(3) . . ?
C1 N2 Ni1 128.8(3) . . ?
C12 N2 Ni1 112.9(3) . . ?
N2 C1 C2 123.1(4) . . ?
C3 C2 C1 118.5(4) . . ?
C2 C3 C4 120.6(4) . . ?
C3 C4 C12 116.7(4) . . ?
C3 C4 C5 124.1(4) . . ?
C12 C4 C5 119.2(4) . . ?
C6 C5 C4 121.1(4) . . ?
C5 C6 C7 120.8(4) . . ?
C8 C7 C11 117.2(4) . . ?
C8 C7 C6 123.4(4) . . ?
C11 C7 C6 119.3(4) . . ?
C9 C8 C7 119.6(4) . . ?
C8 C9 C10 119.6(4) . . ?
N1 C10 C9 122.5(4) . . ?
N1 C11 C7 123.0(4) . . ?
N1 C11 C12 117.0(3) . . ?
C7 C11 C12 120.0(4) . . ?
N2 C12 C4 123.0(4) . . ?
N2 C12 C11 117.5(3) . . ?
C4 C12 C11 119.5(4) . . ?
C21 N21 C32 118.3(3) . . ?
C21 N21 Ni2 127.9(3) . . ?
C32 N21 Ni2 113.8(3) . . ?
C30 N22 C31 118.2(4) . . ?
C30 N22 Ni2 129.1(3) . . ?
C31 N22 Ni2 112.5(3) . . ?
N21 C21 C22 122.4(4) . . ?
C23 C22 C21 119.9(4) . . ?
C22 C23 C24 119.2(4) . . ?
C23 C24 C32 117.4(4) . . ?
C23 C24 C25 123.7(4) . . ?
C32 C24 C25 118.9(4) . . ?
C26 C25 C24 121.7(4) . . ?
C25 C26 C27 120.6(4) . . ?
C31 C27 C28 116.4(4) . . ?
C31 C27 C26 119.1(4) . . ?
C28 C27 C26 124.4(4) . . ?
C29 C28 C27 120.1(4) . . ?
C28 C29 C30 119.0(4) . . ?
N22 C30 C29 123.0(4) . . ?
N22 C31 C27 123.2(4) . . ?
N22 C31 C32 117.1(3) . . ?
C27 C31 C32 119.7(4) . . ?
N21 C32 C24 122.8(4) . . ?
N21 C32 C31 117.3(3) . . ?
C24 C32 C31 119.9(4) . . ?
C42 C41 C45 116.2(4) . . ?
C42 C41 C41 122.3(5) . 7 ?
C45 C41 C41 121.5(5) . 7 ?
C41 C42 C43 119.6(5) . . ?
N41 C43 C42 124.6(6) . . ?
C44 N41 C43 115.6(5) . . ?
N41 C44 C45 124.3(5) . . ?
C41 C45 C44 119.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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 
# 
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# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_jh1262
_database_code_depnum_ccdc_archive 'CCDC 1054461'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 '{[Ni(C12H8N2)2]2Sn2S6*C10H8N2' 
;
_chemical_name_common            "[Ni(phen)2]2Sn2S6*2.2'-bipy"
_chemical_melting_point          ?
_chemical_formula_moiety         'Sn2S6, Ni2C48H32N8, C10H8N2'
_chemical_formula_sum            'C58 H40 N10 Ni2 S6 Sn2'
_chemical_formula_weight         1424.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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                   10.5715(2)
_cell_length_b                   9.9086(2)
_cell_length_c                   24.9960(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8000(10)
_cell_angle_gamma                90.00
_cell_volume                     2615.17(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6238
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      27.93

_exptl_crystal_description       blocks
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_T_max  0.8131
_exptl_absorpt_process_details   'X-Shape (STOE & CIE, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction System'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            44107
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         27.93
_reflns_number_total             6238
_reflns_number_gt                5617
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE-IPDS Program Package'
_computing_cell_refinement       'STOE-IPDS Program Package'
_computing_data_reduction        'STOE-IPDS Program Package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0913P)²+1.7625P] 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     SHELXL
_refine_ls_extinction_coef       0.0126(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6238
_refine_ls_number_parameters     407
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_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
Sn1 Sn 0.12434(2) 0.55563(2) 0.039368(9) 0.03789(11) Uani 1 1 d . . .
S1 S -0.00001(9) 0.34660(9) 0.03626(4) 0.0446(2) Uani 1 1 d . . .
S2 S 0.12183(8) 0.66555(9) 0.12251(3) 0.0429(2) Uani 1 1 d . . .
S3 S 0.34118(9) 0.55213(9) 0.02669(4) 0.0422(2) Uani 1 1 d . . .
Ni1 Ni 0.35436(4) 0.68567(4) 0.111565(17) 0.03756(13) Uani 1 1 d . . .
N1 N 0.4024(3) 0.5186(3) 0.16146(12) 0.0404(6) Uani 1 1 d . . .
N2 N 0.3751(3) 0.7768(3) 0.19003(12) 0.0406(6) Uani 1 1 d . . .
C1 C 0.4162(4) 0.3928(4) 0.14650(16) 0.0491(8) Uani 1 1 d . . .
H1 H 0.4062 0.3714 0.1095 0.059 Uiso 1 1 calc R . .
C2 C 0.4456(4) 0.2874(4) 0.18352(18) 0.0542(9) Uani 1 1 d . . .
H2 H 0.4552 0.1973 0.1714 0.065 Uiso 1 1 calc R . .
C3 C 0.4598(4) 0.3171(4) 0.23661(17) 0.0503(8) Uani 1 1 d . . .
H3 H 0.4792 0.2476 0.2619 0.060 Uiso 1 1 calc R . .
C4 C 0.4457(4) 0.4500(4) 0.25381(16) 0.0449(8) Uani 1 1 d . . .
C5 C 0.4569(4) 0.4905(4) 0.30901(16) 0.0527(9) Uani 1 1 d . . .
H5 H 0.4767 0.4246 0.3358 0.063 Uiso 1 1 calc R . .
C6 C 0.4400(4) 0.6190(4) 0.32361(15) 0.0543(9) Uani 1 1 d . . .
H6 H 0.4471 0.6424 0.3605 0.065 Uiso 1 1 calc R . .
C7 C 0.4113(4) 0.7223(4) 0.28436(14) 0.0451(7) Uani 1 1 d . . .
C8 C 0.3953(4) 0.8586(4) 0.29736(16) 0.0509(8) Uani 1 1 d . . .
H8 H 0.4023 0.8874 0.3336 0.061 Uiso 1 1 calc R . .
C9 C 0.3693(4) 0.9496(4) 0.25710(17) 0.0489(8) Uani 1 1 d . . .
H9 H 0.3578 1.0424 0.2651 0.059 Uiso 1 1 calc R . .
C10 C 0.3599(3) 0.9048(4) 0.20430(15) 0.0443(7) Uani 1 1 d . . .
H10 H 0.3416 0.9694 0.1769 0.053 Uiso 1 1 calc R . .
C11 C 0.4009(3) 0.6862(3) 0.22999(13) 0.0397(7) Uani 1 1 d . . .
C12 C 0.4174(3) 0.5482(3) 0.21423(14) 0.0400(7) Uani 1 1 d . . .
N21 N 0.3417(3) 0.8817(3) 0.07919(12) 0.0448(6) Uani 1 1 d . . .
N22 N 0.5454(3) 0.7270(3) 0.09667(12) 0.0441(6) Uani 1 1 d . . .
C21 C 0.2388(5) 0.9543(4) 0.06836(16) 0.0535(10) Uani 1 1 d . . .
H21 H 0.1583 0.9132 0.0716 0.064 Uiso 1 1 calc R . .
C22 C 0.2438(6) 1.0902(5) 0.05219(18) 0.0697(14) Uani 1 1 d . . .
H22 H 0.1680 1.1394 0.0445 0.084 Uiso 1 1 calc R . .
C23 C 0.3587(6) 1.1505(4) 0.04770(16) 0.0700(15) Uani 1 1 d . . .
H23 H 0.3634 1.2421 0.0368 0.084 Uiso 1 1 calc R . .
C24 C 0.4701(5) 1.0768(4) 0.05929(16) 0.0588(11) Uani 1 1 d . . .
C25 C 0.5968(7) 1.1298(5) 0.05514(19) 0.0763(16) Uani 1 1 d . . .
H25 H 0.6080 1.2217 0.0456 0.092 Uiso 1 1 calc R . .
C26 C 0.6993(6) 1.0508(6) 0.0646(2) 0.0747(16) Uani 1 1 d . . .
H26 H 0.7812 1.0891 0.0624 0.090 Uiso 1 1 calc R . .
C27 C 0.6884(5) 0.9110(5) 0.07792(16) 0.0600(11) Uani 1 1 d . . .
C28 C 0.7898(4) 0.8191(6) 0.08265(18) 0.0669(13) Uani 1 1 d . . .
H28 H 0.8743 0.8499 0.0798 0.080 Uiso 1 1 calc R . .
C29 C 0.7669(4) 0.6869(6) 0.0913(2) 0.0670(12) Uani 1 1 d . . .
H29 H 0.8344 0.6235 0.0924 0.080 Uiso 1 1 calc R . .
C30 C 0.6426(4) 0.6445(5) 0.09852(17) 0.0547(9) Uani 1 1 d . . .
H30 H 0.6278 0.5515 0.1051 0.066 Uiso 1 1 calc R . .
C31 C 0.5661(4) 0.8584(4) 0.08422(14) 0.0471(8) Uani 1 1 d . . .
C32 C 0.4569(4) 0.9409(4) 0.07486(15) 0.0479(8) Uani 1 1 d . . .
N41 N 0.7787(15) 0.2597(14) 0.2687(5) 0.075(3) Uani 0.50 1 d PD . .
C41 C 0.7577(10) 0.1533(12) 0.2367(4) 0.074(3) Uani 0.50 1 d PD . .
C42 C 0.7471(12) 0.1696(14) 0.1820(4) 0.077(3) Uani 0.50 1 d PD . .
H42A H 0.7255 0.0972 0.1584 0.092 Uiso 0.50 1 d PR . .
C43 C 0.7715(17) 0.292(2) 0.1658(7) 0.095(5) Uani 0.50 1 d PD . .
H43A H 0.7703 0.3034 0.1280 0.114 Uiso 0.50 1 d PR . .
C44 C 0.7973(16) 0.4055(18) 0.1978(6) 0.091(5) Uani 0.50 1 d PD . .
H44A H 0.8136 0.4900 0.1816 0.109 Uiso 0.50 1 d PR . .
C45 C 0.7967(16) 0.3875(16) 0.2518(6) 0.089(4) Uani 0.50 1 d PD . .
H45A H 0.8088 0.4613 0.2758 0.107 Uiso 0.50 1 d PR . .
N51 N 0.7391(11) -0.0061(12) 0.3081(3) 0.081(3) Uani 0.50 1 d PD . .
C51 C 0.7349(10) 0.0149(13) 0.2555(4) 0.077(3) Uani 0.50 1 d PD . .
C52 C 0.7191(15) -0.091(2) 0.2201(5) 0.095(5) Uani 0.50 1 d PD . .
H52A H 0.7174 -0.0760 0.1826 0.113 Uiso 0.50 1 d PR . .
C53 C 0.708(4) -0.210(3) 0.2413(11) 0.19(2) Uani 0.50 1 d PD . .
H53A H 0.6863 -0.2808 0.2167 0.222 Uiso 0.50 1 d PR . .
C54 C 0.7166(12) -0.2407(15) 0.2968(7) 0.087(4) Uani 0.50 1 d PD . .
H54A H 0.7180 -0.3319 0.3086 0.105 Uiso 0.50 1 d PR . .
C55 C 0.7245(17) -0.1300(15) 0.3284(7) 0.076(4) Uani 0.50 1 d PD . .
H55A H 0.7227 -0.1429 0.3660 0.092 Uiso 0.50 1 d PR . .


_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
Sn1 S3 2.3296(9) . ?
Sn1 S2 2.3475(9) . ?
Sn1 S1 2.4488(9) 3_565 ?
Sn1 S1 2.4524(9) . ?
S1 Sn1 2.4488(9) 3_565 ?
S2 Ni1 2.4946(10) . ?
S3 Ni1 2.4984(10) . ?
Ni1 N21 2.106(3) . ?
Ni1 N22 2.112(3) . ?
Ni1 N1 2.120(3) . ?
Ni1 N2 2.161(3) . ?
N1 C1 1.312(5) . ?
N1 C12 1.353(5) . ?
N2 C10 1.330(4) . ?
N2 C11 1.361(4) . ?
C1 C2 1.420(6) . ?
C2 C3 1.360(6) . ?
C3 C4 1.396(5) . ?
C4 C12 1.409(5) . ?
C4 C5 1.436(6) . ?
C5 C6 1.339(6) . ?
C6 C7 1.440(6) . ?
C7 C8 1.401(5) . ?
C7 C11 1.404(5) . ?
C8 C9 1.369(6) . ?
C9 C10 1.391(5) . ?
C11 C12 1.436(5) . ?
N21 C21 1.322(5) . ?
N21 C32 1.360(5) . ?
N22 C30 1.312(5) . ?
N22 C31 1.359(5) . ?
C21 C22 1.408(6) . ?
C22 C23 1.363(8) . ?
C23 C24 1.404(8) . ?
C24 C32 1.411(5) . ?
C24 C25 1.447(8) . ?
C25 C26 1.348(9) . ?
C26 C27 1.431(7) . ?
C27 C28 1.407(8) . ?
C27 C31 1.410(6) . ?
C28 C29 1.350(8) . ?
C29 C30 1.401(6) . ?
C31 C32 1.424(6) . ?
N41 C53 0.42(4) 2_655 ?
N41 C41 1.335(14) . ?
N41 C45 1.351(18) . ?
N41 C52 1.51(2) 2_655 ?
N41 C54 1.64(2) 2_655 ?
C41 C42 1.375(13) . ?
C41 C54 1.379(18) 2_655 ?
C41 C51 1.474(19) . ?
C41 C53 1.50(3) 2_655 ?
C42 C54 1.094(18) 2_655 ?
C42 C43 1.30(2) . ?
C42 C55 2.03(2) 2_655 ?
C43 C55 0.79(2) 2_655 ?
C43 C54 0.99(2) 2_655 ?
C43 C44 1.40(2) . ?
C44 C55 0.770(18) 2_655 ?
C44 N51 0.965(17) 2_655 ?
C44 C45 1.362(18) . ?
C44 C54 1.46(3) 2_655 ?
C44 C51 1.64(2) 2_655 ?
C44 C53 1.91(3) 2_655 ?
C45 C52 0.760(18) 2_655 ?
C45 C53 0.99(3) 2_655 ?
C45 C51 1.32(2) 2_655 ?
C45 C54 1.76(2) 2_655 ?
C45 N51 1.855(18) 2_655 ?
C45 C55 2.02(3) 2_655 ?
N51 C44 0.965(18) 2_645 ?
N51 C51 1.329(12) . ?
N51 C55 1.340(18) . ?
N51 C45 1.855(18) 2_645 ?
C51 C45 1.32(2) 2_645 ?
C51 C52 1.374(15) . ?
C51 C44 1.64(2) 2_645 ?
C52 C45 0.760(18) 2_645 ?
C52 C53 1.31(3) . ?
C52 N41 1.51(2) 2_645 ?
C53 N41 0.42(3) 2_645 ?
C53 C45 0.99(3) 2_645 ?
C53 C54 1.42(3) . ?
C53 C41 1.50(3) 2_645 ?
C53 C44 1.91(3) 2_645 ?
C54 C43 0.99(2) 2_645 ?
C54 C42 1.094(18) 2_645 ?
C54 C55 1.352(17) . ?
C54 C41 1.379(18) 2_645 ?
C54 C44 1.46(3) 2_645 ?
C54 N41 1.64(2) 2_645 ?
C54 C45 1.76(2) 2_645 ?
C55 C44 0.770(18) 2_645 ?
C55 C43 0.79(2) 2_645 ?
C55 C45 2.02(3) 2_645 ?
C55 C42 2.03(2) 2_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Sn1 S2 100.43(3) . . ?
S3 Sn1 S1 113.30(3) . 3_565 ?
S2 Sn1 S1 118.10(3) . 3_565 ?
S3 Sn1 S1 120.84(3) . . ?
S2 Sn1 S1 113.00(3) . . ?
S1 Sn1 S1 92.46(3) 3_565 . ?
Sn1 S1 Sn1 87.54(3) 3_565 . ?
Sn1 S2 Ni1 83.47(3) . . ?
Sn1 S3 Ni1 83.75(3) . . ?
N21 Ni1 N22 78.25(12) . . ?
N21 Ni1 N1 162.82(12) . . ?
N22 Ni1 N1 92.95(12) . . ?
N21 Ni1 N2 88.00(11) . . ?
N22 Ni1 N2 91.35(11) . . ?
N1 Ni1 N2 77.38(11) . . ?
N21 Ni1 S2 94.11(9) . . ?
N22 Ni1 S2 172.28(9) . . ?
N1 Ni1 S2 94.72(8) . . ?
N2 Ni1 S2 89.46(8) . . ?
N21 Ni1 S3 99.34(8) . . ?
N22 Ni1 S3 88.13(9) . . ?
N1 Ni1 S3 95.04(8) . . ?
N2 Ni1 S3 172.36(8) . . ?
S2 Ni1 S3 92.08(3) . . ?
C1 N1 C12 118.3(3) . . ?
C1 N1 Ni1 127.0(3) . . ?
C12 N1 Ni1 114.7(2) . . ?
C10 N2 C11 117.1(3) . . ?
C10 N2 Ni1 129.3(2) . . ?
C11 N2 Ni1 113.5(2) . . ?
N1 C1 C2 122.5(4) . . ?
C3 C2 C1 119.1(4) . . ?
C2 C3 C4 119.8(4) . . ?
C3 C4 C12 117.2(4) . . ?
C3 C4 C5 123.7(4) . . ?
C12 C4 C5 119.1(3) . . ?
C6 C5 C4 121.4(4) . . ?
C5 C6 C7 121.1(4) . . ?
C8 C7 C11 117.7(3) . . ?
C8 C7 C6 123.4(4) . . ?
C11 C7 C6 118.8(3) . . ?
C9 C8 C7 119.1(4) . . ?
C8 C9 C10 119.3(3) . . ?
N2 C10 C9 123.7(3) . . ?
N2 C11 C7 123.1(3) . . ?
N2 C11 C12 116.7(3) . . ?
C7 C11 C12 120.2(3) . . ?
N1 C12 C4 123.0(3) . . ?
N1 C12 C11 117.7(3) . . ?
C4 C12 C11 119.3(3) . . ?
C21 N21 C32 118.7(3) . . ?
C21 N21 Ni1 128.1(3) . . ?
C32 N21 Ni1 112.8(2) . . ?
C30 N22 C31 118.1(4) . . ?
C30 N22 Ni1 128.8(3) . . ?
C31 N22 Ni1 113.1(3) . . ?
N21 C21 C22 122.5(5) . . ?
C23 C22 C21 119.3(5) . . ?
C22 C23 C24 119.8(4) . . ?
C23 C24 C32 117.4(5) . . ?
C23 C24 C25 124.5(4) . . ?
C32 C24 C25 118.1(5) . . ?
C26 C25 C24 121.0(4) . . ?
C25 C26 C27 122.0(5) . . ?
C28 C27 C31 116.8(5) . . ?
C28 C27 C26 125.2(5) . . ?
C31 C27 C26 117.9(5) . . ?
C29 C28 C27 120.0(4) . . ?
C28 C29 C30 119.2(5) . . ?
N22 C30 C29 123.1(5) . . ?
N22 C31 C27 122.5(4) . . ?
N22 C31 C32 116.7(3) . . ?
C27 C31 C32 120.7(4) . . ?
N21 C32 C24 122.3(4) . . ?
N21 C32 C31 117.5(3) . . ?
C24 C32 C31 120.2(4) . . ?
C53 N41 C41 105(5) 2_655 . ?
C53 N41 C45 25(5) 2_655 . ?
C41 N41 C45 125.0(13) . . ?
C53 N41 C52 54(5) 2_655 2_655 ?
C41 N41 C52 152.5(12) . 2_655 ?
C45 N41 C52 30.2(7) . 2_655 ?
C53 N41 C54 51(5) 2_655 2_655 ?
C41 N41 C54 54.0(8) . 2_655 ?
C45 N41 C54 71.3(11) . 2_655 ?
C52 N41 C54 100.7(11) 2_655 2_655 ?
N41 C41 C42 120.4(12) . . ?
N41 C41 C54 74.4(11) . 2_655 ?
C42 C41 C54 46.8(9) . 2_655 ?
N41 C41 C51 124.6(10) . . ?
C42 C41 C51 114.8(10) . . ?
C54 C41 C51 160.6(11) 2_655 . ?
N41 C41 C53 15.7(13) . 2_655 ?
C42 C41 C53 105.4(13) . 2_655 ?
C54 C41 C53 59.0(11) 2_655 2_655 ?
C51 C41 C53 139.7(12) . 2_655 ?
C54 C42 C43 47.7(13) 2_655 . ?
C54 C42 C41 66.8(11) 2_655 . ?
C43 C42 C41 114.2(14) . . ?
C54 C42 C55 38.3(10) 2_655 2_655 ?
C43 C42 C55 11.4(11) . 2_655 ?
C41 C42 C55 103.7(10) . 2_655 ?
C55 C43 C54 98(3) 2_655 2_655 ?
C55 C43 C42 150(3) 2_655 . ?
C54 C43 C42 54.9(14) 2_655 . ?
C55 C43 C44 25.6(16) 2_655 . ?
C54 C43 C44 73.1(18) 2_655 . ?
C42 C43 C44 127.1(16) . . ?
C55 C44 N51 100(2) 2_655 2_655 ?
C55 C44 C45 140(3) 2_655 . ?
N51 C44 C45 104.5(18) 2_655 . ?
C55 C44 C43 26.4(16) 2_655 . ?
N51 C44 C43 125.2(18) 2_655 . ?
C45 C44 C43 116.8(14) . . ?
C55 C44 C54 66(2) 2_655 2_655 ?
N51 C44 C54 151(2) 2_655 2_655 ?
C45 C44 C54 77.0(11) . 2_655 ?
C43 C44 C54 40.3(11) . 2_655 ?
C55 C44 C51 147(2) 2_655 2_655 ?
N51 C44 C51 54.1(11) 2_655 2_655 ?
C45 C44 C51 51.0(11) . 2_655 ?
C43 C44 C51 153.6(16) . 2_655 ?
C54 C44 C51 124.4(12) 2_655 2_655 ?
C55 C44 C53 113(2) 2_655 2_655 ?
N51 C44 C53 129.9(18) 2_655 2_655 ?
C45 C44 C53 29.5(12) . 2_655 ?
C43 C44 C53 87.6(12) . 2_655 ?
C54 C44 C53 47.5(9) 2_655 2_655 ?
C51 C44 C53 79.4(11) 2_655 2_655 ?
C52 C45 C53 96(3) 2_655 2_655 ?
C52 C45 C51 78(2) 2_655 2_655 ?
C53 C45 C51 162(3) 2_655 2_655 ?
C52 C45 N41 87(2) 2_655 . ?
C53 C45 N41 10(2) 2_655 . ?
C51 C45 N41 154.7(16) 2_655 . ?
C52 C45 C44 153(3) 2_655 . ?
C53 C45 C44 108(2) 2_655 . ?
C51 C45 C44 75.5(12) 2_655 . ?
N41 C45 C44 116.1(16) . . ?
C52 C45 C54 146(2) 2_655 2_655 ?
C53 C45 C54 53.7(18) 2_655 2_655 ?
C51 C45 C54 125.7(12) 2_655 2_655 ?
N41 C45 C54 62.1(10) . 2_655 ?
C44 C45 C54 54.1(10) . 2_655 ?
C52 C45 N51 122(2) 2_655 2_655 ?
C53 C45 N51 134(2) 2_655 2_655 ?
C51 C45 N51 45.7(7) 2_655 2_655 ?
N41 C45 N51 139.3(13) . 2_655 ?
C44 C45 N51 30.2(9) . 2_655 ?
C54 C45 N51 81.1(8) 2_655 2_655 ?
C52 C45 C55 157(2) 2_655 2_655 ?
C53 C45 C55 94.8(19) 2_655 2_655 ?
C51 C45 C55 85.9(11) 2_655 2_655 ?
N41 C45 C55 102.7(11) . 2_655 ?
C44 C45 C55 14.1(10) . 2_655 ?
C54 C45 C55 41.3(5) 2_655 2_655 ?
N51 C45 C55 40.2(7) 2_655 2_655 ?
C44 N51 C51 89.8(13) 2_645 . ?
C44 N51 C55 34.4(11) 2_645 . ?
C51 N51 C55 121.3(12) . . ?
C44 N51 C45 45.3(12) 2_645 2_645 ?
C51 N51 C45 45.2(8) . 2_645 ?
C55 N51 C45 76.3(11) . 2_645 ?
C45 C51 N51 89.1(11) 2_645 . ?
C45 C51 C52 32.7(9) 2_645 . ?
N51 C51 C52 121.0(13) . . ?
C45 C51 C41 153.1(10) 2_645 . ?
N51 C51 C41 117.6(10) . . ?
C52 C51 C41 121.2(11) . . ?
C45 C51 C44 53.5(9) 2_645 2_645 ?
N51 C51 C44 36.1(7) . 2_645 ?
C52 C51 C44 86.1(11) . 2_645 ?
C41 C51 C44 152.3(9) . 2_645 ?
C45 C52 C53 49(2) 2_645 . ?
C45 C52 C51 69.5(17) 2_645 . ?
C53 C52 C51 116.1(16) . . ?
C45 C52 N41 63(2) 2_645 2_645 ?
C53 C52 N41 15.0(15) . 2_645 ?
C51 C52 N41 128.9(13) . 2_645 ?
N41 C53 C45 145(7) 2_645 2_645 ?
N41 C53 C52 111(6) 2_645 . ?
C45 C53 C52 35.3(13) 2_645 . ?
N41 C53 C54 115(6) 2_645 . ?
C45 C53 C54 92(2) 2_645 . ?
C52 C53 C54 125.8(19) . . ?
N41 C53 C41 60(4) 2_645 2_645 ?
C45 C53 C41 147(3) 2_645 2_645 ?
C52 C53 C41 160(3) . 2_645 ?
C54 C53 C41 56.4(14) . 2_645 ?
N41 C53 C44 158(7) 2_645 2_645 ?
C45 C53 C44 42.8(16) 2_645 2_645 ?
C52 C53 C44 77.4(14) . 2_645 ?
C54 C53 C44 49.5(11) . 2_645 ?
C41 C53 C44 105.4(17) 2_645 2_645 ?
C43 C54 C42 77(2) 2_645 2_645 ?
C43 C54 C55 35.4(13) 2_645 . ?
C42 C54 C55 111.5(17) 2_645 . ?
C43 C54 C41 143(2) 2_645 2_645 ?
C42 C54 C41 66.4(10) 2_645 2_645 ?
C55 C54 C41 164.7(13) . 2_645 ?
C43 C54 C53 149(2) 2_645 . ?
C42 C54 C53 130.5(19) 2_645 . ?
C55 C54 C53 113.5(15) . . ?
C41 C54 C53 64.6(15) 2_645 . ?
C43 C54 C44 66.6(14) 2_645 2_645 ?
C42 C54 C44 142.7(17) 2_645 2_645 ?
C55 C54 C44 31.5(8) . 2_645 ?
C41 C54 C44 146.4(16) 2_645 2_645 ?
C53 C54 C44 83.0(14) . 2_645 ?
C43 C54 N41 158.9(18) 2_645 2_645 ?
C42 C54 N41 117.2(13) 2_645 2_645 ?
C55 C54 N41 125.2(15) . 2_645 ?
C41 C54 N41 51.6(8) 2_645 2_645 ?
C53 C54 N41 13.3(15) . 2_645 ?
C44 C54 N41 95.5(13) 2_645 2_645 ?
C43 C54 C45 114.9(16) 2_645 2_645 ?
C42 C54 C45 159.2(15) 2_645 2_645 ?
C55 C54 C45 79.6(10) . 2_645 ?
C41 C54 C45 98.1(12) 2_645 2_645 ?
C53 C54 C45 34.1(11) . 2_645 ?
C44 C54 C45 48.9(8) 2_645 2_645 ?
N41 C54 C45 46.6(8) 2_645 2_645 ?
C44 C55 C43 128(3) 2_645 2_645 ?
C44 C55 N51 45.1(14) 2_645 . ?
C43 C55 N51 164(3) 2_645 . ?
C44 C55 C54 82(2) 2_645 . ?
C43 C55 C54 46.5(18) 2_645 . ?
N51 C55 C54 121.8(16) . . ?
C44 C55 C45 25.6(16) 2_645 2_645 ?
C43 C55 C45 106(2) 2_645 2_645 ?
N51 C55 C45 63.4(11) . 2_645 ?
C54 C55 C45 59.2(10) . 2_645 ?
C44 C55 C42 112.2(19) 2_645 2_645 ?
C43 C55 C42 19.0(18) 2_645 2_645 ?
N51 C55 C42 145.9(12) . 2_645 ?
C54 C55 C42 30.1(9) . 2_645 ?
C45 C55 C42 88.0(7) 2_645 2_645 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.93
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.155
