# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'J Anderson'
_publ_contact_author_email       J.C.ANDERSON@UCL.AC.UK

_publ_section_title              
;
A novel tridentate co-ordination mode for the
carbonatonickel system exhibited in an unusual hexanuclear
nickel(II) ?3-carbonato-bridged complex
;
loop_
_publ_author_name
'J Anderson'
'Alexander J. Blake'
'Rafael Bou Moreno'
'Guillaume Raynel'
'Joris Slageren'

# Attachment '2.CIF'

data_ninall
_database_code_depnum_ccdc_archive 'CCDC 705466'

_refine_special_details          
;
Water H atoms not included in refinement but counted in the formula and
in values calculated using it.
Solvent void 298 A**3 per unit cell.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF outout'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_sum            'C41 H122 Cl6 N12 Ni6 O24'
_chemical_formula_moiety         'C40 H120 N12 Ni6 O24, C H2 Cl2, 4(Cl)'
_chemical_formula_weight         1733.46

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 n'

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

_cell_length_a                   26.1334(2)
_cell_length_b                   26.1334(2)
_cell_length_c                   26.1334(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17848(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22915
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      25.9

_exptl_crystal_description       cuboid
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7320
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_process_details   '(Bruker SHELXTL; Bruker, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            110668
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         27.51
_reflns_number_total             6827
_reflns_number_gt                6185
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.053P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   
'water H atoms not located; others placed geometrically'
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(12)
_refine_ls_number_reflns         6827
_refine_ls_number_parameters     282
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.860649(13) 0.057085(13) 0.223498(14) 0.01949(9) Uani 1 1 d U . .
Ni2 Ni 0.683746(14) 0.153470(13) 0.238988(14) 0.02110(9) Uani 1 1 d U . .
O5 O 0.75575(7) 0.12368(7) 0.24983(8) 0.0260(4) Uani 1 1 d U . .
O6 O 0.84691(8) 0.09378(7) 0.15474(8) 0.0232(4) Uani 1 1 d U . .
O7 O 0.93411(7) 0.08710(7) 0.22060(8) 0.0243(4) Uani 1 1 d U . .
O8 O 0.83916(7) 0.11969(7) 0.26650(8) 0.0238(4) Uani 1 1 d U . .
O9 O 0.79378(8) 0.18723(8) 0.29212(8) 0.0260(4) Uani 1 1 d U . .
O10 O 0.67616(8) 0.10293(8) 0.17730(8) 0.0263(4) Uani 1 1 d U . .
O11 O 0.69753(8) 0.20586(8) 0.29678(8) 0.0261(4) Uani 1 1 d U . .
O12 O 0.78419(7) 0.03367(7) 0.22367(8) 0.0251(4) Uani 1 1 d U . .
N13 N 0.88736(9) -0.01075(10) 0.18525(10) 0.0275(5) Uani 1 1 d U . .
N14 N 0.65403(9) 0.10346(9) 0.29673(10) 0.0275(5) Uani 1 1 d U . .
N15 N 0.87426(10) 0.01299(10) 0.29255(10) 0.0296(6) Uani 1 1 d U . .
N16 N 0.60593(9) 0.17782(10) 0.22909(10) 0.0283(5) Uani 1 1 d U . .
C17 C 0.84497(13) -0.03990(12) 0.16051(14) 0.0339(7) Uani 1 1 d U . .
H17A H 0.8589 -0.0703 0.1436 0.051 Uiso 1 1 calc R . .
H17B H 0.8280 -0.0181 0.1351 0.051 Uiso 1 1 calc R . .
H17C H 0.8201 -0.0504 0.1866 0.051 Uiso 1 1 calc R . .
C18 C 0.60220(12) 0.12438(13) 0.30687(12) 0.0322(7) Uani 1 1 d U . .
H18A H 0.6051 0.1552 0.3288 0.039 Uiso 1 1 calc R . .
H18B H 0.5816 0.0986 0.3255 0.039 Uiso 1 1 calc R . .
C19 C 0.79630(11) 0.14382(11) 0.26886(11) 0.0227(6) Uani 1 1 d U . .
C20 C 0.92525(13) 0.00095(15) 0.14413(14) 0.0388(8) Uani 1 1 d U . .
H20A H 0.9363 -0.0310 0.1279 0.058 Uiso 1 1 calc R . .
H20B H 0.9550 0.0183 0.1591 0.058 Uiso 1 1 calc R . .
H20C H 0.9094 0.0232 0.1185 0.058 Uiso 1 1 calc R . .
C21 C 0.58997(13) 0.17894(15) 0.17482(13) 0.0397(8) Uani 1 1 d U . .
H21A H 0.5543 0.1902 0.1725 0.060 Uiso 1 1 calc R . .
H21B H 0.5932 0.1446 0.1601 0.060 Uiso 1 1 calc R . .
H21C H 0.6119 0.2028 0.1558 0.060 Uiso 1 1 calc R . .
C22 C 0.57568(11) 0.13819(12) 0.25803(13) 0.0326(7) Uani 1 1 d U . .
H22A H 0.5412 0.1517 0.2658 0.039 Uiso 1 1 calc R . .
H22B H 0.5716 0.1072 0.2366 0.039 Uiso 1 1 calc R . .
C23 C 0.88034(16) -0.04040(12) 0.27380(14) 0.0407(8) Uani 1 1 d U . .
H23A H 0.8462 -0.0554 0.2671 0.049 Uiso 1 1 calc R . .
H23B H 0.8973 -0.0613 0.3004 0.049 Uiso 1 1 calc R . .
C24 C 0.68301(14) 0.10252(13) 0.34458(13) 0.0379(8) Uani 1 1 d U . .
H24A H 0.6667 0.0787 0.3686 0.057 Uiso 1 1 calc R . .
H24B H 0.6836 0.1369 0.3595 0.057 Uiso 1 1 calc R . .
H24C H 0.7181 0.0913 0.3377 0.057 Uiso 1 1 calc R . .
C25 C 0.65035(13) 0.04997(12) 0.27802(14) 0.0357(7) Uani 1 1 d U . .
H25A H 0.6367 0.0281 0.3053 0.054 Uiso 1 1 calc R . .
H25B H 0.6844 0.0378 0.2681 0.054 Uiso 1 1 calc R . .
H25C H 0.6275 0.0487 0.2483 0.054 Uiso 1 1 calc R . .
C26 C 0.86604(10) 0.13396(10) 0.13396(10) 0.0203(9) Uani 1 3 d SU . .
C27 C 0.91154(14) -0.04172(13) 0.22567(14) 0.0416(8) Uani 1 1 d U . .
H27A H 0.9463 -0.0283 0.2328 0.050 Uiso 1 1 calc R . .
H27B H 0.9149 -0.0775 0.2138 0.050 Uiso 1 1 calc R . .
C28 C 0.92103(14) 0.02912(15) 0.31931(14) 0.0423(8) Uani 1 1 d U . .
H28A H 0.9256 0.0083 0.3501 0.063 Uiso 1 1 calc R . .
H28B H 0.9181 0.0652 0.3290 0.063 Uiso 1 1 calc R . .
H28C H 0.9506 0.0246 0.2967 0.063 Uiso 1 1 calc R . .
C29 C 0.83157(14) 0.01515(14) 0.32890(13) 0.0409(8) Uani 1 1 d U . .
H29A H 0.8399 -0.0053 0.3592 0.061 Uiso 1 1 calc R . .
H29B H 0.8007 0.0014 0.3127 0.061 Uiso 1 1 calc R . .
H29C H 0.8256 0.0507 0.3391 0.061 Uiso 1 1 calc R . .
C30 C 0.59515(12) 0.22873(12) 0.25068(13) 0.0331(7) Uani 1 1 d U . .
H30A H 0.5591 0.2374 0.2448 0.050 Uiso 1 1 calc R . .
H30B H 0.6170 0.2542 0.2341 0.050 Uiso 1 1 calc R . .
H30C H 0.6021 0.2284 0.2875 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.67898(3) 0.32102(3) 0.32102(3) 0.0313(3) Uani 1 3 d S . .
Cl2 Cl 0.70397(3) -0.00704(3) 0.14133(3) 0.03006(16) Uani 1 1 d . . .
C1S C 0.4778(6) 0.0707(6) 0.3830(5) 0.085(5) Uiso 0.3333 1 d PDU A -1
H1SA H 0.5093 0.0671 0.4037 0.102 Uiso 0.3333 1 calc PR A -1
H1SB H 0.4718 0.1074 0.3760 0.102 Uiso 0.3333 1 calc PR A -1
Cl1S Cl 0.4830(2) 0.0364(2) 0.3259(3) 0.136(2) Uani 0.3333 1 d PDU A -1
Cl2S Cl 0.4258(3) 0.0439(3) 0.4143(3) 0.164(3) Uani 0.3333 1 d PDU A -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.01903(17) 0.01752(17) 0.02192(18) -0.00038(14) -0.00027(14) 0.00157(14)
Ni2 0.01844(17) 0.02059(18) 0.02429(18) -0.00232(14) 0.00376(15) 0.00125(14)
O5 0.0195(9) 0.0244(10) 0.0340(11) -0.0074(9) -0.0003(8) 0.0028(8)
O6 0.0234(10) 0.0224(9) 0.0238(10) 0.0026(8) -0.0018(8) -0.0012(8)
O7 0.0210(9) 0.0236(10) 0.0283(10) -0.0011(8) -0.0017(8) 0.0002(8)
O8 0.0197(9) 0.0231(10) 0.0286(10) -0.0066(8) -0.0002(8) 0.0041(8)
O9 0.0205(9) 0.0255(10) 0.0321(11) -0.0088(9) 0.0007(8) 0.0022(8)
O10 0.0246(10) 0.0255(10) 0.0287(11) -0.0026(9) 0.0022(8) -0.0023(8)
O11 0.0268(11) 0.0251(10) 0.0266(10) -0.0052(8) 0.0030(8) 0.0020(8)
O12 0.0225(10) 0.0236(10) 0.0291(10) -0.0001(8) 0.0015(8) 0.0002(8)
N13 0.0244(12) 0.0248(12) 0.0331(13) -0.0044(11) -0.0014(11) 0.0020(10)
N14 0.0241(12) 0.0248(12) 0.0337(13) 0.0005(11) 0.0058(11) 0.0023(10)
N15 0.0321(13) 0.0253(13) 0.0313(13) 0.0032(11) -0.0011(11) 0.0013(11)
N16 0.0230(12) 0.0310(13) 0.0310(13) -0.0016(11) 0.0024(11) 0.0027(10)
C17 0.0338(17) 0.0238(14) 0.0441(19) -0.0113(14) -0.0031(15) 0.0023(13)
C18 0.0280(15) 0.0322(16) 0.0365(17) 0.0034(13) 0.0142(13) 0.0035(13)
C19 0.0233(13) 0.0238(14) 0.0209(13) 0.0006(11) 0.0019(11) 0.0018(11)
C20 0.0366(18) 0.0385(18) 0.0413(19) -0.0148(16) 0.0117(15) 0.0007(15)
C21 0.0304(17) 0.050(2) 0.0385(18) -0.0001(16) -0.0063(14) 0.0072(16)
C22 0.0196(13) 0.0320(16) 0.0461(19) -0.0013(14) 0.0047(13) -0.0015(13)
C23 0.056(2) 0.0236(15) 0.0421(19) 0.0080(14) -0.0058(17) 0.0055(15)
C24 0.0385(18) 0.0394(18) 0.0358(17) 0.0074(15) 0.0021(15) 0.0016(15)
C25 0.0378(18) 0.0260(15) 0.0432(19) 0.0039(14) 0.0115(15) -0.0005(14)
C26 0.0203(9) 0.0203(9) 0.0203(9) -0.0031(10) 0.0031(10) 0.0031(10)
C27 0.044(2) 0.0351(18) 0.046(2) -0.0071(16) -0.0084(16) 0.0181(16)
C28 0.045(2) 0.047(2) 0.0344(18) 0.0069(16) -0.0118(16) -0.0026(17)
C29 0.047(2) 0.045(2) 0.0308(17) 0.0095(15) 0.0072(14) 0.0026(17)
C30 0.0249(15) 0.0296(16) 0.0447(19) 0.0004(14) 0.0046(13) 0.0067(13)
Cl1 0.0313(3) 0.0313(3) 0.0313(3) -0.0062(3) 0.0062(3) 0.0062(3)
Cl2 0.0336(4) 0.0228(3) 0.0338(4) 0.0007(3) 0.0024(3) -0.0063(3)
Cl1S 0.088(4) 0.108(4) 0.212(7) 0.047(4) -0.049(4) -0.028(3)
Cl2S 0.146(6) 0.114(5) 0.232(8) 0.032(6) -0.027(5) 0.001(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O8 2.0628(19) . ?
Ni1 O6 2.068(2) . ?
Ni1 O7 2.0753(19) . ?
Ni1 O12 2.090(2) . ?
Ni1 N13 2.151(3) . ?
Ni1 N15 2.170(3) . ?
Ni2 O9 2.032(2) 7_665 ?
Ni2 O5 2.0560(19) . ?
Ni2 O11 2.070(2) . ?
Ni2 O10 2.093(2) . ?
Ni2 N14 2.142(3) . ?
Ni2 N16 2.147(2) . ?
O5 C19 1.283(3) . ?
O6 C26 1.2834(18) . ?
O8 C19 1.287(3) . ?
O9 C19 1.289(3) . ?
O9 Ni2 2.032(2) 10_656 ?
N13 C27 1.473(4) . ?
N13 C17 1.492(4) . ?
N13 C20 1.493(4) . ?
N14 C24 1.462(4) . ?
N14 C25 1.484(4) . ?
N14 C18 1.484(4) . ?
N15 C29 1.466(4) . ?
N15 C28 1.470(4) . ?
N15 C23 1.487(4) . ?
N16 C30 1.472(4) . ?
N16 C21 1.479(4) . ?
N16 C22 1.507(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C22 1.497(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 1.499(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C1S Cl2S 1.734(9) . ?
C1S Cl1S 1.744(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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
O8 Ni1 O6 93.34(8) . . ?
O8 Ni1 O7 88.39(8) . . ?
O6 Ni1 O7 87.34(8) . . ?
O8 Ni1 O12 88.32(8) . . ?
O6 Ni1 O12 88.38(8) . . ?
O7 Ni1 O12 174.44(8) . . ?
O8 Ni1 N13 174.24(9) . . ?
O6 Ni1 N13 91.99(9) . . ?
O7 Ni1 N13 89.68(9) . . ?
O12 Ni1 N13 94.01(8) . . ?
O8 Ni1 N15 90.73(9) . . ?
O6 Ni1 N15 175.56(9) . . ?
O7 Ni1 N15 94.55(9) . . ?
O12 Ni1 N15 89.97(9) . . ?
N13 Ni1 N15 84.01(10) . . ?
O9 Ni2 O5 93.70(8) 7_665 . ?
O9 Ni2 O11 89.02(8) 7_665 . ?
O5 Ni2 O11 89.46(8) . . ?
O9 Ni2 O10 86.84(8) 7_665 . ?
O5 Ni2 O10 87.36(8) . . ?
O11 Ni2 O10 174.61(8) . . ?
O9 Ni2 N14 174.60(9) 7_665 . ?
O5 Ni2 N14 90.21(9) . . ?
O11 Ni2 N14 87.29(9) . . ?
O10 Ni2 N14 97.08(9) . . ?
O9 Ni2 N16 90.73(9) 7_665 . ?
O5 Ni2 N16 174.85(9) . . ?
O11 Ni2 N16 93.25(9) . . ?
O10 Ni2 N16 90.26(9) . . ?
N14 Ni2 N16 85.54(10) . . ?
C19 O5 Ni2 130.83(17) . . ?
C26 O6 Ni1 132.80(14) . . ?
C19 O8 Ni1 130.67(18) . . ?
C19 O9 Ni2 134.26(19) . 10_656 ?
C27 N13 C17 110.4(3) . . ?
C27 N13 C20 110.1(3) . . ?
C17 N13 C20 106.6(2) . . ?
C27 N13 Ni1 105.00(19) . . ?
C17 N13 Ni1 112.41(18) . . ?
C20 N13 Ni1 112.4(2) . . ?
C24 N14 C25 107.4(3) . . ?
C24 N14 C18 109.0(3) . . ?
C25 N14 C18 110.3(2) . . ?
C24 N14 Ni2 115.16(19) . . ?
C25 N14 Ni2 111.48(19) . . ?
C18 N14 Ni2 103.41(18) . . ?
C29 N15 C28 108.3(3) . . ?
C29 N15 C23 109.3(3) . . ?
C28 N15 C23 109.7(3) . . ?
C29 N15 Ni1 113.2(2) . . ?
C28 N15 Ni1 112.3(2) . . ?
C23 N15 Ni1 104.0(2) . . ?
C30 N16 C21 107.2(3) . . ?
C30 N16 C22 109.2(2) . . ?
C21 N16 C22 110.3(3) . . ?
C30 N16 Ni2 113.76(19) . . ?
C21 N16 Ni2 112.87(19) . . ?
C22 N16 Ni2 103.46(17) . . ?
N13 C17 H17A 109.5 . . ?
N13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N14 C18 C22 111.1(3) . . ?
N14 C18 H18A 109.4 . . ?
C22 C18 H18A 109.4 . . ?
N14 C18 H18B 109.4 . . ?
C22 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O5 C19 O8 119.9(2) . . ?
O5 C19 O9 120.1(2) . . ?
O8 C19 O9 119.9(3) . . ?
N13 C20 H20A 109.5 . . ?
N13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N16 C21 H21A 109.5 . . ?
N16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 N16 110.5(3) . . ?
C18 C22 H22A 109.5 . . ?
N16 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
N16 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N15 C23 C27 110.9(3) . . ?
N15 C23 H23A 109.5 . . ?
C27 C23 H23A 109.5 . . ?
N15 C23 H23B 109.5 . . ?
C27 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N14 C24 H24A 109.5 . . ?
N14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N14 C25 H25A 109.5 . . ?
N14 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N14 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 O6 119.999(3) 7_665 . ?
O6 C26 O6 119.999(3) 7_665 10_656 ?
O6 C26 O6 119.999(3) . 10_656 ?
N13 C27 C23 110.8(3) . . ?
N13 C27 H27A 109.5 . . ?
C23 C27 H27A 109.5 . . ?
N13 C27 H27B 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N15 C28 H28A 109.5 . . ?
N15 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N15 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N15 C29 H29A 109.5 . . ?
N15 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N15 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N16 C30 H30A 109.5 . . ?
N16 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N16 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Cl2S C1S Cl1S 104.9(7) . . ?
Cl2S C1S H1SA 110.8 . . ?
Cl1S C1S H1SA 110.8 . . ?
Cl2S C1S H1SB 110.8 . . ?
Cl1S C1S H1SB 110.8 . . ?
H1SA C1S H1SB 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N14 C18 C22 N16 -59.7(3) . . . . ?
C30 N16 C22 C18 -81.2(3) . . . . ?
C21 N16 C22 C18 161.3(3) . . . . ?
C29 N15 C23 C27 162.3(3) . . . . ?
C28 N15 C23 C27 -79.1(3) . . . . ?
C17 N13 C27 C23 -80.0(3) . . . . ?
C20 N13 C27 C23 162.6(3) . . . . ?
N15 C23 C27 N13 -58.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994

_refine_diff_density_max         0.93
_refine_diff_density_min         -0.45
_refine_diff_density_rms         0.09

#===END of CIF