# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_global


data_2
#TrackingRef 'lt.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 N Ni O7 S10'
_chemical_formula_weight         853.87

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   11.138(6)
_cell_length_b                   11.333(6)
_cell_length_c                   15.819(8)
_cell_angle_alpha                102.563(2)
_cell_angle_beta                 109.028(5)
_cell_angle_gamma                99.004(5)
_cell_volume                     1785.6(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             886
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19519
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         27.47
_reflns_number_total             8084
_reflns_number_gt                6796
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         8084
_refine_ls_number_parameters     811
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.868
_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
Ni1 Ni 0.48135(11) 1.08206(10) 0.77819(7) 0.01521(15) Uani 1 1 d . . .
S4 S 0.58982(17) 0.73083(16) 0.62238(11) 0.0187(4) Uani 1 1 d . . .
S2 S 0.30702(18) 0.68357(16) 0.55422(12) 0.0202(4) Uani 1 1 d . . .
S5 S 0.62496(18) 0.98155(16) 0.75631(11) 0.0178(4) Uani 1 1 d . . .
S3 S 0.4298(2) 0.49011(17) 0.48120(13) 0.0287(5) Uani 1 1 d . . .
S1 S 0.31720(17) 0.93236(16) 0.67955(11) 0.0174(4) Uani 1 1 d . . .
S6 S 0.64574(17) 1.23151(15) 0.87717(11) 0.0175(4) Uani 1 1 d . . .
S10 S 0.33721(18) 1.18224(16) 0.80073(11) 0.0195(4) Uani 1 1 d . . .
S8 S 0.5376(2) 1.66843(17) 1.08609(13) 0.0263(4) Uani 1 1 d . . .
S9 S 0.37361(18) 1.43178(16) 0.93901(11) 0.0193(4) Uani 1 1 d . . .
S7 S 0.65596(18) 1.47394(15) 1.00798(12) 0.0198(4) Uani 1 1 d . . .
C3 C 0.5288(8) 0.8469(6) 0.6718(4) 0.0165(14) Uani 1 1 d . . .
O12 O 0.0701(4) 0.3161(4) 0.3671(3) 0.0190(9) Uani 1 1 d . . .
O11 O -0.0980(4) -0.1779(4) 0.1584(3) 0.0202(9) Uani 1 1 d . . .
C1 C 0.3967(8) 0.8247(7) 0.6386(5) 0.0207(16) Uani 1 1 d . . .
C2 C 0.4396(8) 0.6236(7) 0.5477(5) 0.0225(16) Uani 1 1 d . . .
O10 O -0.0549(5) 0.2532(4) 0.1749(3) 0.0210(10) Uani 1 1 d . . .
O9 O 0.0229(4) -0.1226(4) 0.3505(3) 0.0186(9) Uani 1 1 d . . .
O8 O -0.0905(4) 0.0053(4) 0.0642(3) 0.0189(9) Uani 1 1 d . . .
C5 C 0.5219(8) 1.5306(6) 1.0149(5) 0.0184(15) Uani 1 1 d . . .
C6 C 0.4367(8) 1.3148(7) 0.8885(5) 0.0187(15) Uani 1 1 d . . .
C52 C -0.0615(7) -0.2447(6) 0.2948(4) 0.0216(13) Uani 1 1 d . . .
H52A H -0.1508 -0.2467 0.2903 0.026 Uiso 1 1 calc R . .
H52B H -0.0328 -0.3074 0.3242 0.026 Uiso 1 1 calc R . .
O7 O 0.0576(4) 0.1243(4) 0.4555(3) 0.0208(9) Uani 1 1 d . . .
C51 C 0.0162(6) -0.0925(6) 0.4413(4) 0.0197(13) Uani 1 1 d . . .
H51A H 0.0434 -0.1543 0.4722 0.024 Uiso 1 1 calc R . .
H51B H -0.0734 -0.0933 0.4355 0.024 Uiso 1 1 calc R . .
C4 C 0.5709(7) 1.3335(6) 0.9204(5) 0.0152(13) Uani 1 1 d . . .
C50 C 0.0054(7) 0.3991(6) 0.3247(4) 0.0225(13) Uani 1 1 d . . .
H50A H 0.0486 0.4848 0.3618 0.027 Uiso 1 1 calc R . .
H50B H -0.0850 0.3827 0.3200 0.027 Uiso 1 1 calc R . .
C49 C -0.0486(7) 0.2245(6) 0.0841(4) 0.0227(14) Uani 1 1 d . . .
H49A H 0.0402 0.2225 0.0892 0.027 Uiso 1 1 calc R . .
H49B H -0.0733 0.2881 0.0544 0.027 Uiso 1 1 calc R . .
C48 C 0.0809(7) 0.3371(6) 0.4627(4) 0.0221(14) Uani 1 1 d . . .
H48A H -0.0055 0.3268 0.4658 0.026 Uiso 1 1 calc R . .
H48B H 0.1315 0.4214 0.4988 0.026 Uiso 1 1 calc R . .
C47 C -0.1397(7) 0.1006(6) 0.0267(4) 0.0217(14) Uani 1 1 d . . .
H47A H -0.2264 0.0993 0.0278 0.026 Uiso 1 1 calc R . .
H47B H -0.1461 0.0854 -0.0376 0.026 Uiso 1 1 calc R . .
C46 C -0.1883(7) -0.1111(6) 0.0240(4) 0.0204(13) Uani 1 1 d . . .
H46A H -0.2167 -0.1341 -0.0435 0.024 Uiso 1 1 calc R . .
H46B H -0.2638 -0.1023 0.0404 0.024 Uiso 1 1 calc R . .
C45 C 0.0112(8) 0.3777(6) 0.2270(5) 0.0256(15) Uani 1 1 d . . .
H45A H -0.0301 0.4344 0.1964 0.031 Uiso 1 1 calc R . .
H45B H 0.1017 0.3934 0.2319 0.031 Uiso 1 1 calc R . .
C44 C -0.1326(6) -0.2120(6) 0.0598(4) 0.0213(13) Uani 1 1 d . . .
H44A H -0.1973 -0.2915 0.0309 0.026 Uiso 1 1 calc R . .
H44B H -0.0559 -0.2201 0.0449 0.026 Uiso 1 1 calc R . .
C43 C 0.1476(7) 0.2447(6) 0.5016(4) 0.0204(13) Uani 1 1 d . . .
H43A H 0.2280 0.2457 0.4900 0.024 Uiso 1 1 calc R . .
H43B H 0.1690 0.2650 0.5685 0.024 Uiso 1 1 calc R . .
C42 C 0.1044(7) 0.0351(6) 0.4986(4) 0.0210(13) Uani 1 1 d . . .
H42A H 0.1043 0.0535 0.5614 0.025 Uiso 1 1 calc R . .
H42B H 0.1935 0.0372 0.5026 0.025 Uiso 1 1 calc R . .
C41 C -0.0564(7) -0.2726(6) 0.1990(4) 0.0234(14) Uani 1 1 d . . .
H41A H 0.0322 -0.2736 0.2030 0.028 Uiso 1 1 calc R . .
H41B H -0.1136 -0.3538 0.1608 0.028 Uiso 1 1 calc R . .
C28 C 0.2009(6) 0.0833(6) 0.2647(4) 0.0145(12) Uani 1 1 d . . .
O14 O 0.5843(4) 0.1019(4) 0.2918(3) 0.0189(9) Uani 1 1 d . . .
N2 N 0.0657(4) 0.0741(4) 0.2617(3) 0.0138(9) Uani 1 1 d . . .
H2A H 0.0603 0.1472 0.2931 0.021 Uiso 1 1 calc R . .
H2B H 0.0451 0.0157 0.2877 0.021 Uiso 1 1 calc R . .
H2C H 0.0105 0.0539 0.2027 0.021 Uiso 1 1 calc R . .
C27 C 0.2963(6) 0.1906(6) 0.3141(4) 0.0171(12) Uani 1 1 d . . .
H27A H 0.2753 0.2610 0.3426 0.020 Uiso 1 1 calc R . .
C26 C 0.2289(6) -0.0217(5) 0.2195(4) 0.0168(12) Uani 1 1 d . . .
H26A H 0.1628 -0.0940 0.1851 0.020 Uiso 1 1 calc R . .
C25 C 0.3576(6) -0.0176(6) 0.2262(4) 0.0164(12) Uani 1 1 d . . .
H25A H 0.3771 -0.0875 0.1956 0.020 Uiso 1 1 calc R . .
C24 C 0.4563(6) 0.0891(6) 0.2778(4) 0.0160(13) Uani 1 1 d . . .
C23 C 0.4255(6) 0.1950(6) 0.3220(4) 0.0180(12) Uani 1 1 d . . .
H23A H 0.4909 0.2678 0.3564 0.022 Uiso 1 1 calc R . .
C22 C 0.6196(6) -0.0042(6) 0.2468(4) 0.0186(13) Uani 1 1 d . . .
H22A H 0.5743 -0.0268 0.1796 0.022 Uiso 1 1 calc R . .
H22B H 0.5967 -0.0752 0.2684 0.022 Uiso 1 1 calc R . .
C21 C 0.7657(7) 0.0342(7) 0.2725(5) 0.0292(17) Uani 1 1 d . . .
H21A H 0.7943 -0.0340 0.2440 0.044 Uiso 1 1 calc R . .
H21B H 0.8090 0.0565 0.3391 0.044 Uiso 1 1 calc R . .
H21C H 0.7867 0.1046 0.2508 0.044 Uiso 1 1 calc R . .
Ni2 Ni 0.48173(11) 0.57744(10) 0.27756(7) 0.01532(15) Uani 1 1 d . . .
S18 S 0.4923(2) 1.15231(17) 0.57687(12) 0.0222(4) Uani 1 1 d . . .
S12 S 0.33560(17) 0.18151(16) 0.05203(11) 0.0183(4) Uani 1 1 d . . .
S14 S 0.61983(17) 0.24225(15) 0.13049(11) 0.0172(4) Uani 1 1 d . . .
S20 S 0.32811(17) 0.66714(16) 0.29405(11) 0.0187(4) Uani 1 1 d . . .
S19 S 0.34630(17) 0.91314(16) 0.42807(11) 0.0178(4) Uani 1 1 d . . .
S17 S 0.62937(17) 0.97332(16) 0.50318(12) 0.0193(4) Uani 1 1 d . . .
S11 S 0.32652(17) 0.42289(15) 0.17471(11) 0.0163(4) Uani 1 1 d . . .
S16 S 0.63686(18) 0.73202(16) 0.37942(12) 0.0191(4) Uani 1 1 d . . .
S15 S 0.63512(18) 0.48692(16) 0.26269(11) 0.0187(4) Uani 1 1 d . . .
S13 S 0.4766(2) 0.00383(17) -0.01851(13) 0.0232(4) Uani 1 1 d . . .
C7 C 0.4143(8) 0.3229(6) 0.1392(4) 0.0170(15) Uani 1 1 d . . .
C8 C 0.4780(7) 0.1360(7) 0.0518(4) 0.0162(14) Uani 1 1 d . . .
C10 C 0.5523(7) 0.8302(6) 0.4162(5) 0.0144(14) Uani 1 1 d . . .
C9 C 0.5463(7) 0.3500(6) 0.1759(4) 0.0140(13) Uani 1 1 d . . .
C11 C 0.4923(7) 1.0214(6) 0.5070(4) 0.0167(14) Uani 1 1 d . . .
C12 C 0.4184(8) 0.8024(7) 0.3802(5) 0.0173(14) Uani 1 1 d . . .
O6 O 0.0359(5) 0.8392(4) 0.7935(3) 0.0192(9) Uani 1 1 d . . .
O5 O -0.1151(4) 0.4114(4) 0.5810(3) 0.0201(9) Uani 1 1 d . . .
O4 O -0.0677(5) 0.3205(4) 0.7351(3) 0.0227(10) Uani 1 1 d . . .
O3 O 0.0796(4) 0.7369(4) 0.9440(3) 0.0201(9) Uani 1 1 d . . .
O2 O 0.0799(4) 0.4803(4) 0.9101(3) 0.0197(9) Uani 1 1 d . . .
O1 O -0.1079(5) 0.6723(4) 0.6148(3) 0.0226(10) Uani 1 1 d . . .
C20 C 0.1971(6) 0.5899(6) 0.7623(4) 0.0129(12) Uani 1 1 d . . .
N1 N 0.0636(5) 0.5838(4) 0.7594(3) 0.0146(9) Uani 1 1 d . . .
H1A H 0.0131 0.5079 0.7260 0.022 Uiso 1 1 calc R . .
H1B H 0.0321 0.6401 0.7331 0.022 Uiso 1 1 calc R . .
H1C H 0.0643 0.5997 0.8172 0.022 Uiso 1 1 calc R . .
C19 C 0.2940(6) 0.7011(6) 0.8113(4) 0.0160(11) Uani 1 1 d . . .
H19A H 0.2721 0.7723 0.8375 0.019 Uiso 1 1 calc R . .
C18 C 0.3586(6) 0.4895(6) 0.7286(4) 0.0166(12) Uani 1 1 d . . .
H18A H 0.3791 0.4198 0.6987 0.020 Uiso 1 1 calc R . .
C17 C 0.4560(6) 0.5975(6) 0.7807(4) 0.0176(13) Uani 1 1 d . . .
C16 C 0.2286(6) 0.4852(6) 0.7210(4) 0.0192(12) Uani 1 1 d . . .
H16A H 0.1638 0.4117 0.6881 0.023 Uiso 1 1 calc R . .
C15 C 0.4228(6) 0.7048(6) 0.8209(4) 0.0189(12) Uani 1 1 d . . .
H15A H 0.4874 0.7785 0.8539 0.023 Uiso 1 1 calc R . .
C14 C 0.6218(6) 0.5042(6) 0.7530(4) 0.0206(13) Uani 1 1 d . . .
H14A H 0.5807 0.4830 0.6856 0.025 Uiso 1 1 calc R . .
H14B H 0.5956 0.4324 0.7728 0.025 Uiso 1 1 calc R . .
C13 C 0.7687(7) 0.5420(8) 0.7836(6) 0.0287(17) Uani 1 1 d . . .
H13A H 0.7987 0.4741 0.7563 0.043 Uiso 1 1 calc R . .
H13B H 0.8079 0.5629 0.8505 0.043 Uiso 1 1 calc R . .
H13C H 0.7930 0.6131 0.7637 0.043 Uiso 1 1 calc R . .
C40 C 0.1272(7) 0.8668(6) 0.9567(4) 0.0198(13) Uani 1 1 d . . .
H40A H 0.2137 0.8821 0.9539 0.024 Uiso 1 1 calc R . .
H40B H 0.1336 0.9151 1.0174 0.024 Uiso 1 1 calc R . .
C39 C -0.1816(8) 0.2918(7) 0.5748(5) 0.0312(18) Uani 1 1 d . . .
H39A H -0.2047 0.2371 0.5126 0.037 Uiso 1 1 calc R . .
H39B H -0.2621 0.2966 0.5853 0.037 Uiso 1 1 calc R . .
C38 C -0.0486(7) 0.8003(7) 0.6284(4) 0.0232(14) Uani 1 1 d . . .
H38A H -0.0993 0.8290 0.5778 0.028 Uiso 1 1 calc R . .
H38B H 0.0393 0.8081 0.6283 0.028 Uiso 1 1 calc R . .
C37 C 0.0342(7) 0.9054(6) 0.8811(5) 0.0246(15) Uani 1 1 d . . .
H37A H -0.0536 0.8855 0.8813 0.030 Uiso 1 1 calc R . .
H37B H 0.0612 0.9946 0.8913 0.030 Uiso 1 1 calc R . .
C36 C 0.0152(7) 0.3566(6) 0.8987(5) 0.0253(15) Uani 1 1 d . . .
H36A H -0.0710 0.3547 0.9011 0.030 Uiso 1 1 calc R . .
H36B H 0.0649 0.3266 0.9488 0.030 Uiso 1 1 calc R . .
C35 C 0.0025(8) 0.2755(6) 0.8078(5) 0.0269(16) Uani 1 1 d . . .
H35A H 0.0888 0.2742 0.8066 0.032 Uiso 1 1 calc R . .
H35B H -0.0432 0.1909 0.7992 0.032 Uiso 1 1 calc R . .
C34 C 0.1681(7) 0.6903(6) 1.0083(4) 0.0247(14) Uani 1 1 d . . .
H34A H 0.1923 0.7429 1.0714 0.030 Uiso 1 1 calc R . .
H34B H 0.2471 0.6910 0.9948 0.030 Uiso 1 1 calc R . .
C33 C -0.1003(8) 0.2391(7) 0.6441(5) 0.0311(17) Uani 1 1 d . . .
H33A H -0.1483 0.1570 0.6388 0.037 Uiso 1 1 calc R . .
H33B H -0.0211 0.2311 0.6327 0.037 Uiso 1 1 calc R . .
C32 C -0.0435(7) 0.8786(6) 0.7196(4) 0.0246(15) Uani 1 1 d . . .
H32A H -0.0070 0.9657 0.7278 0.030 Uiso 1 1 calc R . .
H32B H -0.1312 0.8699 0.7201 0.030 Uiso 1 1 calc R . .
C31 C -0.1173(7) 0.5925(7) 0.5278(5) 0.0271(15) Uani 1 1 d . . .
H31A H -0.0304 0.5900 0.5283 0.033 Uiso 1 1 calc R . .
H31B H -0.1613 0.6239 0.4768 0.033 Uiso 1 1 calc R . .
C30 C -0.1935(7) 0.4643(6) 0.5151(4) 0.0259(15) Uani 1 1 d . . .
H30A H -0.2742 0.4689 0.5251 0.031 Uiso 1 1 calc R . .
H30B H -0.2155 0.4124 0.4521 0.031 Uiso 1 1 calc R . .
C29 C 0.1034(7) 0.5592(6) 1.0001(4) 0.0240(14) Uani 1 1 d . . .
H29A H 0.1595 0.5297 1.0478 0.029 Uiso 1 1 calc R . .
H29B H 0.0212 0.5577 1.0092 0.029 Uiso 1 1 calc R . .
O13 O 0.5847(4) 0.6096(4) 0.7963(3) 0.0205(9) Uani 1 1 d . . .

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 0.0127(3) 0.0137(3) 0.0154(3) 0.0018(2) 0.0024(2) 0.0022(2)
S4 0.0167(10) 0.0168(8) 0.0204(8) 0.0017(6) 0.0067(7) 0.0038(7)
S2 0.0171(10) 0.0165(8) 0.0200(8) 0.0001(6) 0.0026(7) 0.0016(7)
S5 0.0133(9) 0.0153(8) 0.0184(8) -0.0010(6) 0.0024(7) 0.0018(7)
S3 0.0278(11) 0.0174(9) 0.0311(9) -0.0059(7) 0.0084(8) 0.0022(8)
S1 0.0125(9) 0.0161(8) 0.0193(8) 0.0021(6) 0.0030(7) 0.0017(7)
S6 0.0130(9) 0.0147(8) 0.0202(8) 0.0019(6) 0.0032(7) 0.0018(7)
S10 0.0139(9) 0.0202(9) 0.0179(8) -0.0009(7) 0.0017(7) 0.0041(7)
S8 0.0282(11) 0.0199(9) 0.0245(9) -0.0019(7) 0.0076(8) 0.0050(8)
S9 0.0169(10) 0.0189(9) 0.0181(8) 0.0016(6) 0.0037(7) 0.0049(7)
S7 0.0158(10) 0.0140(8) 0.0222(8) 0.0005(6) 0.0035(7) -0.0024(7)
C3 0.020(4) 0.014(3) 0.012(3) -0.001(2) 0.006(3) 0.004(3)
O12 0.024(2) 0.018(2) 0.017(2) 0.0026(17) 0.0098(18) 0.0075(18)
O11 0.022(2) 0.018(2) 0.019(2) 0.0035(17) 0.0054(18) 0.0056(18)
C1 0.028(4) 0.020(4) 0.011(3) 0.004(3) 0.005(3) 0.003(3)
C2 0.020(4) 0.025(4) 0.022(3) 0.009(3) 0.006(3) 0.005(3)
O10 0.023(2) 0.025(2) 0.015(2) 0.0061(18) 0.0070(18) 0.0057(19)
O9 0.018(2) 0.018(2) 0.0162(19) 0.0043(17) 0.0053(17) -0.0004(17)
O8 0.015(2) 0.016(2) 0.021(2) 0.0060(17) 0.0004(17) 0.0036(17)
C5 0.024(4) 0.014(3) 0.017(3) 0.004(2) 0.007(3) 0.005(3)
C6 0.023(4) 0.015(3) 0.020(3) 0.007(3) 0.009(3) 0.006(3)
C52 0.019(3) 0.015(3) 0.023(3) 0.005(2) 0.002(3) -0.003(2)
O7 0.020(2) 0.020(2) 0.017(2) 0.0039(17) 0.0019(18) 0.0017(18)
C51 0.017(3) 0.025(3) 0.018(3) 0.006(2) 0.008(2) 0.006(3)
C4 0.005(3) 0.017(3) 0.018(3) 0.005(2) -0.001(2) -0.001(3)
C50 0.025(3) 0.021(3) 0.023(3) 0.002(3) 0.011(3) 0.009(3)
C49 0.034(4) 0.022(3) 0.017(3) 0.009(2) 0.014(3) 0.008(3)
C48 0.029(4) 0.014(3) 0.020(3) -0.002(2) 0.010(3) 0.001(3)
C47 0.024(3) 0.025(3) 0.018(3) 0.012(3) 0.005(3) 0.009(3)
C46 0.019(3) 0.019(3) 0.019(3) 0.003(2) 0.005(3) 0.002(2)
C45 0.036(4) 0.016(3) 0.025(3) 0.006(3) 0.011(3) 0.009(3)
C44 0.020(3) 0.016(3) 0.022(3) -0.002(2) 0.007(3) 0.001(2)
C43 0.022(3) 0.018(3) 0.017(3) -0.002(2) 0.007(2) 0.001(2)
C42 0.021(3) 0.026(3) 0.015(3) 0.006(2) 0.005(3) 0.009(3)
C41 0.025(3) 0.016(3) 0.022(3) 0.003(2) 0.001(3) 0.006(3)
C28 0.010(3) 0.019(3) 0.009(2) 0.000(2) 0.000(2) 0.001(2)
O14 0.012(2) 0.020(2) 0.024(2) 0.0026(18) 0.0074(18) 0.0068(18)
N2 0.011(2) 0.012(2) 0.016(2) 0.0018(18) 0.0043(19) 0.0022(17)
C27 0.013(3) 0.018(3) 0.020(3) 0.002(2) 0.008(2) 0.005(2)
C26 0.018(3) 0.017(3) 0.016(3) 0.003(2) 0.010(2) 0.000(2)
C25 0.015(3) 0.020(3) 0.016(3) 0.003(2) 0.006(2) 0.007(2)
C24 0.009(4) 0.019(3) 0.016(3) 0.007(2) 0.000(3) 0.000(2)
C23 0.015(3) 0.019(3) 0.020(3) 0.003(2) 0.009(2) 0.003(2)
C22 0.021(3) 0.020(3) 0.022(3) 0.007(2) 0.013(3) 0.010(3)
C21 0.024(4) 0.039(4) 0.030(4) 0.006(3) 0.014(3) 0.018(3)
Ni2 0.0129(3) 0.0150(3) 0.0154(3) 0.0018(2) 0.0035(2) 0.0034(2)
S18 0.0238(10) 0.0172(9) 0.0225(8) -0.0002(7) 0.0095(8) 0.0030(8)
S12 0.0155(10) 0.0169(8) 0.0202(8) 0.0023(6) 0.0065(7) 0.0019(7)
S14 0.0148(9) 0.0172(8) 0.0184(8) 0.0027(6) 0.0060(7) 0.0044(7)
S20 0.0116(9) 0.0202(9) 0.0165(8) -0.0018(6) 0.0006(7) 0.0029(7)
S19 0.0150(9) 0.0195(9) 0.0157(7) 0.0001(6) 0.0041(7) 0.0055(7)
S17 0.0141(10) 0.0159(8) 0.0224(8) -0.0002(6) 0.0057(7) -0.0012(7)
S11 0.0117(8) 0.0163(8) 0.0187(7) 0.0015(6) 0.0048(6) 0.0045(7)
S16 0.0132(9) 0.0176(8) 0.0213(8) 0.0006(6) 0.0042(7) 0.0012(7)
S15 0.0154(10) 0.0161(8) 0.0205(8) 0.0003(6) 0.0042(7) 0.0051(7)
S13 0.0203(10) 0.0185(9) 0.0269(9) -0.0021(7) 0.0107(8) 0.0024(7)
C7 0.033(5) 0.010(3) 0.011(3) 0.004(2) 0.010(3) 0.006(3)
C8 0.019(4) 0.023(4) 0.013(3) 0.006(3) 0.011(3) 0.008(3)
C10 0.012(4) 0.010(3) 0.019(3) 0.002(2) 0.005(3) 0.000(3)
C9 0.010(3) 0.018(3) 0.014(3) 0.000(2) 0.005(3) 0.008(3)
C11 0.023(4) 0.014(3) 0.012(3) 0.004(2) 0.006(3) 0.004(3)
C12 0.024(4) 0.017(3) 0.015(3) 0.007(2) 0.010(3) 0.005(3)
O6 0.020(2) 0.019(2) 0.018(2) 0.0047(17) 0.0064(18) 0.0066(18)
O5 0.014(2) 0.020(2) 0.019(2) 0.0016(17) 0.0007(17) 0.0013(17)
O4 0.023(2) 0.018(2) 0.021(2) -0.0007(18) 0.0056(19) 0.0025(18)
O3 0.020(2) 0.013(2) 0.019(2) -0.0046(16) 0.0030(18) 0.0014(17)
O2 0.020(2) 0.021(2) 0.017(2) 0.0022(17) 0.0080(18) 0.0044(17)
O1 0.024(2) 0.026(2) 0.015(2) 0.0030(18) 0.0053(18) 0.0069(19)
C20 0.012(3) 0.017(3) 0.011(2) 0.004(2) 0.005(2) 0.006(2)
N1 0.015(2) 0.017(2) 0.015(2) 0.0068(19) 0.0077(19) 0.0053(19)
C19 0.010(3) 0.016(3) 0.016(3) -0.002(2) 0.004(2) 0.003(2)
C18 0.014(3) 0.019(3) 0.019(3) 0.004(2) 0.008(2) 0.010(2)
C17 0.011(3) 0.026(3) 0.015(3) 0.006(2) 0.004(2) 0.003(2)
C16 0.015(3) 0.019(3) 0.019(3) 0.001(2) 0.004(2) 0.002(2)
C15 0.009(3) 0.020(3) 0.021(3) 0.001(2) 0.002(2) -0.001(2)
C14 0.017(3) 0.029(3) 0.025(3) 0.013(3) 0.011(3) 0.018(3)
C13 0.017(4) 0.034(4) 0.037(4) 0.008(3) 0.010(3) 0.014(3)
C40 0.027(4) 0.015(3) 0.018(3) 0.004(2) 0.011(3) 0.003(3)
C39 0.031(4) 0.024(4) 0.023(3) 0.004(3) 0.000(3) -0.013(3)
C38 0.023(3) 0.030(4) 0.018(3) 0.016(3) 0.005(3) 0.005(3)
C37 0.023(4) 0.017(3) 0.033(4) -0.001(3) 0.016(3) 0.005(3)
C36 0.022(3) 0.026(4) 0.025(3) 0.012(3) 0.005(3) 0.002(3)
C35 0.028(4) 0.015(3) 0.028(3) 0.004(3) 0.003(3) -0.001(3)
C34 0.029(4) 0.024(3) 0.014(3) 0.000(2) 0.001(3) 0.007(3)
C33 0.036(4) 0.021(3) 0.027(3) -0.004(3) 0.012(3) -0.005(3)
C32 0.023(4) 0.022(3) 0.023(3) 0.010(3) -0.001(3) 0.006(3)
C31 0.026(4) 0.036(4) 0.016(3) 0.002(3) 0.005(3) 0.014(3)
C30 0.017(3) 0.035(4) 0.012(3) -0.004(3) -0.005(2) 0.006(3)
C29 0.030(4) 0.030(4) 0.014(3) 0.007(3) 0.007(3) 0.014(3)
O13 0.018(2) 0.019(2) 0.026(2) 0.0024(18) 0.0111(19) 0.0079(19)

_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 S1 2.162(2) . ?
Ni1 S6 2.163(2) . ?
Ni1 S5 2.176(2) . ?
Ni1 S10 2.182(2) . ?
S4 C3 1.727(7) . ?
S4 C2 1.767(8) . ?
S2 C2 1.742(8) . ?
S2 C1 1.743(8) . ?
S5 C3 1.712(7) . ?
S3 C2 1.609(8) . ?
S1 C1 1.749(8) . ?
S6 C4 1.681(7) . ?
S10 C6 1.727(8) . ?
S8 C5 1.661(7) . ?
S9 C5 1.722(8) . ?
S9 C6 1.757(8) . ?
S7 C5 1.741(8) . ?
S7 C4 1.750(7) . ?
C3 C1 1.352(11) . ?
O12 C50 1.424(8) . ?
O12 C48 1.440(7) . ?
O11 C44 1.424(7) . ?
O11 C41 1.429(7) . ?
O10 C45 1.409(8) . ?
O10 C49 1.430(7) . ?
O9 C51 1.431(7) . ?
O9 C52 1.449(7) . ?
O8 C46 1.437(7) . ?
O8 C47 1.439(7) . ?
C6 C4 1.377(10) . ?
C52 C41 1.500(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
O7 C42 1.412(8) . ?
O7 C43 1.436(7) . ?
C51 C42 1.510(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C50 C45 1.535(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C49 C47 1.491(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C48 C43 1.501(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C46 C44 1.513(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C28 C27 1.364(8) . ?
C28 C26 1.384(8) . ?
C28 N2 1.477(7) . ?
O14 C24 1.348(7) . ?
O14 C22 1.438(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C27 C23 1.395(8) . ?
C27 H27A 0.9300 . ?
C26 C25 1.395(8) . ?
C26 H26A 0.9300 . ?
C25 C24 1.381(9) . ?
C25 H25A 0.9300 . ?
C24 C23 1.403(9) . ?
C23 H23A 0.9300 . ?
C22 C21 1.507(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Ni2 S16 2.159(2) . ?
Ni2 S11 2.164(2) . ?
Ni2 S15 2.175(2) . ?
Ni2 S20 2.179(2) . ?
S18 C11 1.646(7) . ?
S12 C8 1.744(7) . ?
S12 C7 1.746(7) . ?
S14 C8 1.722(7) . ?
S14 C9 1.730(7) . ?
S20 C12 1.712(7) . ?
S19 C12 1.759(8) . ?
S19 C11 1.759(7) . ?
S17 C11 1.714(8) . ?
S17 C10 1.757(7) . ?
S11 C7 1.727(7) . ?
S16 C10 1.693(7) . ?
S15 C9 1.726(7) . ?
S13 C8 1.655(7) . ?
C7 C9 1.348(10) . ?
C10 C12 1.368(10) . ?
O6 C32 1.423(7) . ?
O6 C37 1.432(7) . ?
O5 C39 1.405(8) . ?
O5 C30 1.432(8) . ?
O4 C35 1.410(8) . ?
O4 C33 1.426(8) . ?
O3 C34 1.425(8) . ?
O3 C40 1.431(7) . ?
O2 C36 1.416(8) . ?
O2 C29 1.423(7) . ?
O1 C31 1.434(7) . ?
O1 C38 1.435(8) . ?
C20 C16 1.379(8) . ?
C20 C19 1.399(8) . ?
C20 N1 1.462(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C19 C15 1.385(8) . ?
C19 H19A 0.9300 . ?
C18 C17 1.385(9) . ?
C18 C16 1.405(8) . ?
C18 H18A 0.9300 . ?
C17 O13 1.352(8) . ?
C17 C15 1.406(9) . ?
C16 H16A 0.9300 . ?
C15 H15A 0.9300 . ?
C14 O13 1.432(8) . ?
C14 C13 1.506(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C40 C37 1.502(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C39 C33 1.477(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C38 C32 1.498(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C36 C35 1.478(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C34 C29 1.504(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C31 C30 1.499(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

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 Ni1 S6 179.83(11) . . ?
S1 Ni1 S5 93.17(9) . . ?
S6 Ni1 S5 86.77(9) . . ?
S1 Ni1 S10 86.79(9) . . ?
S6 Ni1 S10 93.27(9) . . ?
S5 Ni1 S10 179.65(10) . . ?
C3 S4 C2 98.7(4) . . ?
C2 S2 C1 97.4(4) . . ?
C3 S5 Ni1 102.5(3) . . ?
C1 S1 Ni1 101.6(3) . . ?
C4 S6 Ni1 102.1(3) . . ?
C6 S10 Ni1 101.3(3) . . ?
C5 S9 C6 97.0(4) . . ?
C5 S7 C4 98.4(3) . . ?
C1 C3 S5 121.1(6) . . ?
C1 C3 S4 115.0(5) . . ?
S5 C3 S4 123.9(5) . . ?
C50 O12 C48 111.8(5) . . ?
C44 O11 C41 113.0(5) . . ?
C3 C1 S2 117.8(6) . . ?
C3 C1 S1 121.5(6) . . ?
S2 C1 S1 120.7(5) . . ?
S3 C2 S2 125.5(5) . . ?
S3 C2 S4 123.4(5) . . ?
S2 C2 S4 111.1(4) . . ?
C45 O10 C49 111.7(5) . . ?
C51 O9 C52 110.2(5) . . ?
C46 O8 C47 110.6(5) . . ?
S8 C5 S9 124.0(5) . . ?
S8 C5 S7 122.6(5) . . ?
S9 C5 S7 113.4(4) . . ?
C4 C6 S10 120.3(6) . . ?
C4 C6 S9 117.3(6) . . ?
S10 C6 S9 122.4(5) . . ?
O9 C52 C41 109.3(5) . . ?
O9 C52 H52A 109.8 . . ?
C41 C52 H52A 109.8 . . ?
O9 C52 H52B 109.8 . . ?
C41 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
C42 O7 C43 110.3(5) . . ?
O9 C51 C42 109.8(5) . . ?
O9 C51 H51A 109.7 . . ?
C42 C51 H51A 109.7 . . ?
O9 C51 H51B 109.7 . . ?
C42 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C6 C4 S6 122.8(5) . . ?
C6 C4 S7 114.0(5) . . ?
S6 C4 S7 123.3(4) . . ?
O12 C50 C45 107.5(5) . . ?
O12 C50 H50A 110.2 . . ?
C45 C50 H50A 110.2 . . ?
O12 C50 H50B 110.2 . . ?
C45 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
O10 C49 C47 109.1(5) . . ?
O10 C49 H49A 109.9 . . ?
C47 C49 H49A 109.9 . . ?
O10 C49 H49B 109.9 . . ?
C47 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O12 C48 C43 108.5(5) . . ?
O12 C48 H48A 110.0 . . ?
C43 C48 H48A 110.0 . . ?
O12 C48 H48B 110.0 . . ?
C43 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
O8 C47 C49 108.9(5) . . ?
O8 C47 H47A 109.9 . . ?
C49 C47 H47A 109.9 . . ?
O8 C47 H47B 109.9 . . ?
C49 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
O8 C46 C44 110.0(5) . . ?
O8 C46 H46A 109.7 . . ?
C44 C46 H46A 109.7 . . ?
O8 C46 H46B 109.7 . . ?
C44 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
O10 C45 C50 108.4(5) . . ?
O10 C45 H45A 110.0 . . ?
C50 C45 H45A 110.0 . . ?
O10 C45 H45B 110.0 . . ?
C50 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
O11 C44 C46 108.0(5) . . ?
O11 C44 H44A 110.1 . . ?
C46 C44 H44A 110.1 . . ?
O11 C44 H44B 110.1 . . ?
C46 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
O7 C43 C48 106.9(5) . . ?
O7 C43 H43A 110.4 . . ?
C48 C43 H43A 110.4 . . ?
O7 C43 H43B 110.4 . . ?
C48 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
O7 C42 C51 108.6(5) . . ?
O7 C42 H42A 110.0 . . ?
C51 C42 H42A 110.0 . . ?
O7 C42 H42B 110.0 . . ?
C51 C42 H42B 110.0 . . ?
H42A C42 H42B 108.3 . . ?
O11 C41 C52 108.2(5) . . ?
O11 C41 H41A 110.1 . . ?
C52 C41 H41A 110.1 . . ?
O11 C41 H41B 110.1 . . ?
C52 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C27 C28 C26 121.2(6) . . ?
C27 C28 N2 120.7(6) . . ?
C26 C28 N2 118.0(5) . . ?
C24 O14 C22 116.7(5) . . ?
C28 N2 H2A 109.5 . . ?
C28 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C28 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C28 C27 C23 120.1(6) . . ?
C28 C27 H27A 120.0 . . ?
C23 C27 H27A 120.0 . . ?
C28 C26 C25 119.1(5) . . ?
C28 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
O14 C24 C25 125.7(6) . . ?
O14 C24 C23 115.0(6) . . ?
C25 C24 C23 119.3(5) . . ?
C27 C23 C24 119.7(6) . . ?
C27 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
O14 C22 C21 106.2(5) . . ?
O14 C22 H22A 110.5 . . ?
C21 C22 H22A 110.5 . . ?
O14 C22 H22B 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S16 Ni2 S11 179.62(10) . . ?
S16 Ni2 S15 86.72(9) . . ?
S11 Ni2 S15 93.20(9) . . ?
S16 Ni2 S20 93.23(9) . . ?
S11 Ni2 S20 86.87(8) . . ?
S15 Ni2 S20 179.22(10) . . ?
C8 S12 C7 96.1(4) . . ?
C8 S14 C9 97.1(3) . . ?
C12 S20 Ni2 101.3(3) . . ?
C12 S19 C11 97.4(4) . . ?
C11 S17 C10 98.7(3) . . ?
C7 S11 Ni2 101.7(3) . . ?
C10 S16 Ni2 102.2(3) . . ?
C9 S15 Ni2 102.0(2) . . ?
C9 C7 S11 122.2(5) . . ?
C9 C7 S12 116.5(5) . . ?
S11 C7 S12 121.3(5) . . ?
S13 C8 S14 123.3(4) . . ?
S13 C8 S12 123.0(4) . . ?
S14 C8 S12 113.7(4) . . ?
C12 C10 S16 121.9(5) . . ?
C12 C10 S17 115.4(5) . . ?
S16 C10 S17 122.7(4) . . ?
C7 C9 S15 120.8(5) . . ?
C7 C9 S14 116.6(5) . . ?
S15 C9 S14 122.6(4) . . ?
S18 C11 S17 125.3(4) . . ?
S18 C11 S19 122.1(5) . . ?
S17 C11 S19 112.6(4) . . ?
C10 C12 S20 121.4(6) . . ?
C10 C12 S19 115.9(5) . . ?
S20 C12 S19 122.7(5) . . ?
C32 O6 C37 110.6(5) . . ?
C39 O5 C30 112.0(5) . . ?
C35 O4 C33 113.8(5) . . ?
C34 O3 C40 112.4(5) . . ?
C36 O2 C29 111.0(5) . . ?
C31 O1 C38 112.3(5) . . ?
C16 C20 C19 120.2(6) . . ?
C16 C20 N1 120.2(6) . . ?
C19 C20 N1 119.5(5) . . ?
C20 N1 H1A 109.5 . . ?
C20 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C20 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C15 C19 C20 119.9(6) . . ?
C15 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C17 C18 C16 119.9(6) . . ?
C17 C18 H18A 120.0 . . ?
C16 C18 H18A 120.0 . . ?
O13 C17 C18 124.7(6) . . ?
O13 C17 C15 115.7(6) . . ?
C18 C17 C15 119.6(6) . . ?
C20 C16 C18 120.1(6) . . ?
C20 C16 H16A 119.9 . . ?
C18 C16 H16A 119.9 . . ?
C19 C15 C17 120.2(6) . . ?
C19 C15 H15A 119.9 . . ?
C17 C15 H15A 119.9 . . ?
O13 C14 C13 106.2(6) . . ?
O13 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
O13 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C40 C37 108.9(5) . . ?
O3 C40 H40A 109.9 . . ?
C37 C40 H40A 109.9 . . ?
O3 C40 H40B 109.9 . . ?
C37 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O5 C39 C33 111.4(6) . . ?
O5 C39 H39A 109.4 . . ?
C33 C39 H39A 109.4 . . ?
O5 C39 H39B 109.4 . . ?
C33 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
O1 C38 C32 109.6(5) . . ?
O1 C38 H38A 109.8 . . ?
C32 C38 H38A 109.8 . . ?
O1 C38 H38B 109.8 . . ?
C32 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
O6 C37 C40 108.0(5) . . ?
O6 C37 H37A 110.1 . . ?
C40 C37 H37A 110.1 . . ?
O6 C37 H37B 110.1 . . ?
C40 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O2 C36 C35 109.4(5) . . ?
O2 C36 H36A 109.8 . . ?
C35 C36 H36A 109.8 . . ?
O2 C36 H36B 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
O4 C35 C36 109.7(6) . . ?
O4 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
O4 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
O3 C34 C29 109.2(5) . . ?
O3 C34 H34A 109.8 . . ?
C29 C34 H34A 109.8 . . ?
O3 C34 H34B 109.8 . . ?
C29 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
O4 C33 C39 108.6(6) . . ?
O4 C33 H33A 110.0 . . ?
C39 C33 H33A 110.0 . . ?
O4 C33 H33B 110.0 . . ?
C39 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
O6 C32 C38 109.2(6) . . ?
O6 C32 H32A 109.8 . . ?
C38 C32 H32A 109.8 . . ?
O6 C32 H32B 109.8 . . ?
C38 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
O1 C31 C30 108.2(6) . . ?
O1 C31 H31A 110.1 . . ?
C30 C31 H31A 110.1 . . ?
O1 C31 H31B 110.1 . . ?
C30 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
O5 C30 C31 108.7(5) . . ?
O5 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
O5 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O2 C29 C34 109.3(5) . . ?
O2 C29 H29A 109.8 . . ?
C34 C29 H29A 109.8 . . ?
O2 C29 H29B 109.8 . . ?
C34 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C17 O13 C14 117.4(5) . . ?

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
S1 Ni1 S5 C3 2.4(3) . . . . ?
S6 Ni1 S5 C3 -177.8(3) . . . . ?
S10 Ni1 S5 C3 85(21) . . . . ?
S6 Ni1 S1 C1 -71(47) . . . . ?
S5 Ni1 S1 C1 -2.2(3) . . . . ?
S10 Ni1 S1 C1 178.2(2) . . . . ?
S1 Ni1 S6 C4 -107(87) . . . . ?
S5 Ni1 S6 C4 -175.7(2) . . . . ?
S10 Ni1 S6 C4 3.9(3) . . . . ?
S1 Ni1 S10 C6 175.9(3) . . . . ?
S6 Ni1 S10 C6 -3.9(3) . . . . ?
S5 Ni1 S10 C6 93(21) . . . . ?
Ni1 S5 C3 C1 -2.1(6) . . . . ?
Ni1 S5 C3 S4 177.7(4) . . . . ?
C2 S4 C3 C1 -2.3(6) . . . . ?
C2 S4 C3 S5 177.8(5) . . . . ?
S5 C3 C1 S2 -178.8(4) . . . . ?
S4 C3 C1 S2 1.4(8) . . . . ?
S5 C3 C1 S1 0.5(9) . . . . ?
S4 C3 C1 S1 -179.4(4) . . . . ?
C2 S2 C1 C3 0.3(6) . . . . ?
C2 S2 C1 S1 -178.9(4) . . . . ?
Ni1 S1 C1 C3 1.5(6) . . . . ?
Ni1 S1 C1 S2 -179.3(4) . . . . ?
C1 S2 C2 S3 179.8(5) . . . . ?
C1 S2 C2 S4 -1.8(5) . . . . ?
C3 S4 C2 S3 -179.1(5) . . . . ?
C3 S4 C2 S2 2.5(5) . . . . ?
C6 S9 C5 S8 178.2(5) . . . . ?
C6 S9 C5 S7 -0.2(5) . . . . ?
C4 S7 C5 S8 -178.0(5) . . . . ?
C4 S7 C5 S9 0.3(5) . . . . ?
Ni1 S10 C6 C4 3.1(6) . . . . ?
Ni1 S10 C6 S9 -178.3(4) . . . . ?
C5 S9 C6 C4 -0.1(6) . . . . ?
C5 S9 C6 S10 -178.7(4) . . . . ?
C51 O9 C52 C41 178.1(5) . . . . ?
C52 O9 C51 C42 -179.9(5) . . . . ?
S10 C6 C4 S6 0.0(9) . . . . ?
S9 C6 C4 S6 -178.6(4) . . . . ?
S10 C6 C4 S7 178.9(4) . . . . ?
S9 C6 C4 S7 0.3(7) . . . . ?
Ni1 S6 C4 C6 -3.2(6) . . . . ?
Ni1 S6 C4 S7 178.0(4) . . . . ?
C5 S7 C4 C6 -0.4(6) . . . . ?
C5 S7 C4 S6 178.5(5) . . . . ?
C48 O12 C50 C45 174.5(5) . . . . ?
C45 O10 C49 C47 -169.8(6) . . . . ?
C50 O12 C48 C43 178.9(5) . . . . ?
C46 O8 C47 C49 167.6(5) . . . . ?
O10 C49 C47 O8 -67.9(7) . . . . ?
C47 O8 C46 C44 176.7(5) . . . . ?
C49 O10 C45 C50 -177.4(5) . . . . ?
O12 C50 C45 O10 61.1(7) . . . . ?
C41 O11 C44 C46 174.0(5) . . . . ?
O8 C46 C44 O11 62.1(7) . . . . ?
C42 O7 C43 C48 -170.6(5) . . . . ?
O12 C48 C43 O7 -69.2(6) . . . . ?
C43 O7 C42 C51 -173.1(5) . . . . ?
O9 C51 C42 O7 63.2(7) . . . . ?
C44 O11 C41 C52 -163.3(5) . . . . ?
O9 C52 C41 O11 -58.9(7) . . . . ?
C26 C28 C27 C23 -1.7(9) . . . . ?
N2 C28 C27 C23 175.2(5) . . . . ?
C27 C28 C26 C25 1.0(9) . . . . ?
N2 C28 C26 C25 -176.0(5) . . . . ?
C28 C26 C25 C24 0.6(9) . . . . ?
C22 O14 C24 C25 1.8(9) . . . . ?
C22 O14 C24 C23 -179.4(5) . . . . ?
C26 C25 C24 O14 177.4(6) . . . . ?
C26 C25 C24 C23 -1.4(9) . . . . ?
C28 C27 C23 C24 0.8(9) . . . . ?
O14 C24 C23 C27 -178.3(5) . . . . ?
C25 C24 C23 C27 0.7(9) . . . . ?
C24 O14 C22 C21 179.5(5) . . . . ?
S16 Ni2 S20 C12 -2.4(2) . . . . ?
S11 Ni2 S20 C12 177.9(2) . . . . ?
S15 Ni2 S20 C12 83(8) . . . . ?
S16 Ni2 S11 C7 75(17) . . . . ?
S15 Ni2 S11 C7 -1.9(2) . . . . ?
S20 Ni2 S11 C7 178.9(2) . . . . ?
S11 Ni2 S16 C10 106(17) . . . . ?
S15 Ni2 S16 C10 -177.2(2) . . . . ?
S20 Ni2 S16 C10 2.0(3) . . . . ?
S16 Ni2 S15 C9 -177.3(2) . . . . ?
S11 Ni2 S15 C9 2.3(3) . . . . ?
S20 Ni2 S15 C9 97(8) . . . . ?
Ni2 S11 C7 C9 1.0(6) . . . . ?
Ni2 S11 C7 S12 -178.1(3) . . . . ?
C8 S12 C7 C9 -0.4(6) . . . . ?
C8 S12 C7 S11 178.7(4) . . . . ?
C9 S14 C8 S13 179.9(4) . . . . ?
C9 S14 C8 S12 0.7(4) . . . . ?
C7 S12 C8 S13 -179.5(4) . . . . ?
C7 S12 C8 S14 -0.3(4) . . . . ?
Ni2 S16 C10 C12 -1.0(6) . . . . ?
Ni2 S16 C10 S17 178.4(4) . . . . ?
C11 S17 C10 C12 0.3(6) . . . . ?
C11 S17 C10 S16 -179.2(4) . . . . ?
S11 C7 C9 S15 1.0(9) . . . . ?
S12 C7 C9 S15 -179.9(4) . . . . ?
S11 C7 C9 S14 -178.2(4) . . . . ?
S12 C7 C9 S14 0.9(8) . . . . ?
Ni2 S15 C9 C7 -2.4(6) . . . . ?
Ni2 S15 C9 S14 176.8(4) . . . . ?
C8 S14 C9 C7 -1.0(6) . . . . ?
C8 S14 C9 S15 179.8(4) . . . . ?
C10 S17 C11 S18 179.2(5) . . . . ?
C10 S17 C11 S19 0.3(4) . . . . ?
C12 S19 C11 S18 -179.6(4) . . . . ?
C12 S19 C11 S17 -0.6(4) . . . . ?
S16 C10 C12 S20 -1.1(9) . . . . ?
S17 C10 C12 S20 179.4(4) . . . . ?
S16 C10 C12 S19 178.7(4) . . . . ?
S17 C10 C12 S19 -0.9(7) . . . . ?
Ni2 S20 C12 C10 2.6(6) . . . . ?
Ni2 S20 C12 S19 -177.2(4) . . . . ?
C11 S19 C12 C10 0.9(6) . . . . ?
C11 S19 C12 S20 -179.3(4) . . . . ?
C16 C20 C19 C15 -2.0(9) . . . . ?
N1 C20 C19 C15 174.8(5) . . . . ?
C16 C18 C17 O13 176.5(5) . . . . ?
C16 C18 C17 C15 -4.0(9) . . . . ?
C19 C20 C16 C18 0.5(9) . . . . ?
N1 C20 C16 C18 -176.3(5) . . . . ?
C17 C18 C16 C20 2.5(9) . . . . ?
C20 C19 C15 C17 0.5(9) . . . . ?
O13 C17 C15 C19 -178.0(5) . . . . ?
C18 C17 C15 C19 2.4(9) . . . . ?
C34 O3 C40 C37 175.0(5) . . . . ?
C30 O5 C39 C33 -179.2(6) . . . . ?
C31 O1 C38 C32 179.2(5) . . . . ?
C32 O6 C37 C40 -175.8(5) . . . . ?
O3 C40 C37 O6 -64.1(7) . . . . ?
C29 O2 C36 C35 -175.3(6) . . . . ?
C33 O4 C35 C36 -172.0(6) . . . . ?
O2 C36 C35 O4 -58.4(8) . . . . ?
C40 O3 C34 C29 171.8(5) . . . . ?
C35 O4 C33 C39 175.8(6) . . . . ?
O5 C39 C33 O4 59.2(8) . . . . ?
C37 O6 C32 C38 -175.3(6) . . . . ?
O1 C38 C32 O6 62.0(7) . . . . ?
C38 O1 C31 C30 -173.7(5) . . . . ?
C39 O5 C30 C31 178.5(6) . . . . ?
O1 C31 C30 O5 -70.3(6) . . . . ?
C36 O2 C29 C34 -178.2(6) . . . . ?
O3 C34 C29 O2 65.1(7) . . . . ?
C18 C17 O13 C14 2.4(9) . . . . ?
C15 C17 O13 C14 -177.1(5) . . . . ?
C13 C14 O13 C17 -178.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.148
_database_code_depnum_ccdc_archive 'CCDC 906999'

# Attachment 'rt.cif'


data_rt
#TrackingRef 'rt.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 N Ni O7 S10'
_chemical_formula_weight         853.95

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.752(4)
_cell_length_b                   10.936(7)
_cell_length_c                   11.130(7)
_cell_angle_alpha                84.99(3)
_cell_angle_beta                 67.779(18)
_cell_angle_gamma                70.16(2)
_cell_volume                     926.6(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      27.46

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             443
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   '<i>CrystalClear</i> (Rigaku, 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      300(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  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10035
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         27.46
_reflns_number_total             8510
_reflns_number_gt                4960
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>PRPKAPPA</i> (Ferguson, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The crown ether molecule looks like totally disorered. Not all its atoms can
be found from difference Fourier map, and these atoms have extremely large
ADP. Finally, it was modeled with two orientations. Bond distances between
two neighbored C-C or C-O atoms in the molecule were constrained to be
equal to those observed in the corresponding ordered structure at 100 K.
The ADPs were constrained to be the same through the whole molecule.
The structure was refined using a twin model as suggested by the SHELXTL
;

_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^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_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   0.44(2)
_refine_ls_number_reflns         8028
_refine_ls_number_parameters     570
_refine_ls_number_restraints     591
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.948
_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 0.89395(19) 0.96261(16) 0.31374(14) 0.04562(16) Uani 1 1 d . . .
S10 S 1.1566(3) 0.8866(2) 0.1669(2) 0.0559(6) Uani 1 1 d . . .
S9 S 1.5107(3) 0.7727(2) 0.1920(2) 0.0570(6) Uani 1 1 d . . .
S7 S 1.3552(3) 0.7903(2) 0.4721(2) 0.0601(6) Uani 1 1 d . . .
S6 S 0.9873(3) 0.9133(2) 0.47138(19) 0.0528(5) Uani 1 1 d . . .
S5 S 0.6309(3) 1.0355(3) 0.4603(2) 0.0582(6) Uani 1 1 d . . .
S1 S 0.8026(3) 1.0132(2) 0.1541(2) 0.0553(6) Uani 1 1 d . . .
S4 S 0.2763(3) 1.1468(2) 0.4316(2) 0.0594(6) Uani 1 1 d . . .
S2 S 0.4362(3) 1.1265(2) 0.1524(2) 0.0641(7) Uani 1 1 d . . .
S3 S 0.0460(4) 1.2385(3) 0.2800(3) 0.0804(9) Uani 1 1 d . . .
S8 S 1.7417(4) 0.6765(3) 0.3425(3) 0.0888(9) Uani 1 1 d . . .
C5 C 1.5469(13) 0.7404(10) 0.3347(10) 0.059(2) Uani 1 1 d . . .
C2 C 0.2409(12) 1.1734(9) 0.2863(10) 0.057(2) Uani 1 1 d . . .
C3 C 0.5087(11) 1.0818(8) 0.3632(9) 0.048(2) Uani 1 1 d . . .
C1 C 0.5835(11) 1.0747(9) 0.2317(9) 0.049(2) Uani 1 1 d . . .
C14 C 1.7111(11) 0.4233(10) 0.0326(8) 0.087(3) Uani 1 1 d . . .
H14A H 1.8359 0.3826 -0.0004 0.131 Uiso 1 1 d R . .
H14B H 1.6826 0.5138 0.0134 0.131 Uiso 1 1 d R . .
H14C H 1.6610 0.3817 -0.0077 0.131 Uiso 1 1 d R . .
C11 C 1.1214(8) 0.4803(6) 0.5951(6) 0.0358(13) Uani 1 1 d . . .
N1 N 0.9993(5) 0.4763(4) 0.7274(4) 0.0416(9) Uani 1 1 d . . .
H1A H 0.8907 0.5219 0.7336 0.062 Uiso 1 1 d R . .
H1B H 1.0265 0.5108 0.7829 0.062 Uiso 1 1 d R . .
H1C H 1.0066 0.3943 0.7465 0.062 Uiso 1 1 d R . .
O1 O 1.4529(5) 0.4745(5) 0.2141(4) 0.0558(12) Uani 1 1 d . . .
C10 C 1.2989(7) 0.4161(6) 0.5620(5) 0.0486(13) Uani 1 1 d . . .
H10A H 1.3402 0.3726 0.6249 0.058 Uiso 1 1 d R . .
C12 C 1.0613(8) 0.5437(6) 0.5008(5) 0.0436(12) Uani 1 1 d . . .
H12A H 0.9424 0.5884 0.5225 0.052 Uiso 1 1 calc R . .
C9 C 1.4130(7) 0.4154(6) 0.4349(5) 0.0448(13) Uani 1 1 d . . .
H9A H 1.5326 0.3743 0.4137 0.054 Uiso 1 1 d R . .
C8 C 1.3530(7) 0.4749(6) 0.3412(6) 0.0422(14) Uani 1 1 d . . .
C7 C 1.1758(7) 0.5415(6) 0.3747(5) 0.0492(14) Uani 1 1 d . . .
H7A H 1.1339 0.5841 0.3117 0.059 Uiso 1 1 d R . .
C13 C 1.6375(8) 0.4112(6) 0.1755(6) 0.0580(17) Uani 1 1 d . . .
H13A H 1.6640 0.3204 0.1968 0.070 Uiso 1 1 d R . .
H13B H 1.6864 0.4531 0.2181 0.070 Uiso 1 1 d R . .
C4 C 1.2134(11) 0.8477(8) 0.3874(9) 0.047(2) Uani 1 1 d . . .
C6 C 1.2869(11) 0.8353(8) 0.2575(8) 0.0463(19) Uani 1 1 d . . .
C15 C 0.552(3) 0.5520(18) 0.717(2) 0.081(6) Uani 0.511(6) 1 d PDU A 1
H15A H 0.4820 0.6017 0.6687 0.097 Uiso 0.511(6) 1 calc PR A 1
H15B H 0.4742 0.5395 0.8029 0.097 Uiso 0.511(6) 1 calc PR A 1
C16 C 0.667(2) 0.4250(15) 0.6496(19) 0.078(5) Uani 0.511(6) 1 d PDU A 1
H16A H 0.5986 0.3832 0.6275 0.093 Uiso 0.511(6) 1 calc PR A 1
H16B H 0.7559 0.4371 0.5698 0.093 Uiso 0.511(6) 1 calc PR A 1
C17 C 0.838(3) 0.2180(16) 0.676(2) 0.070(6) Uani 0.511(6) 1 d PDU A 1
H17A H 0.9262 0.2174 0.5911 0.084 Uiso 0.511(6) 1 calc PR A 1
H17B H 0.7583 0.1785 0.6675 0.084 Uiso 0.511(6) 1 calc PR A 1
C18 C 0.922(2) 0.144(2) 0.769(2) 0.091(6) Uani 0.511(6) 1 d PDU A 1
H18A H 0.8351 0.1546 0.8566 0.109 Uiso 0.511(6) 1 calc PR A 1
H18B H 0.9726 0.0516 0.7439 0.109 Uiso 0.511(6) 1 calc PR A 1
C19 C 1.131(3) 0.129(2) 0.855(2) 0.097(8) Uani 0.511(6) 1 d PDU A 1
H19A H 1.1838 0.0360 0.8335 0.116 Uiso 0.511(6) 1 calc PR A 1
H19B H 1.0419 0.1415 0.9423 0.116 Uiso 0.511(6) 1 calc PR A 1
C20 C 1.267(2) 0.1849(14) 0.8507(17) 0.076(5) Uani 0.511(6) 1 d PDU A 1
H20A H 1.3276 0.1390 0.9071 0.091 Uiso 0.511(6) 1 calc PR A 1
H20B H 1.3527 0.1770 0.7628 0.091 Uiso 0.511(6) 1 calc PR A 1
C21 C 1.290(2) 0.3704(16) 0.922(2) 0.068(5) Uani 0.511(6) 1 d PDU A 1
H21A H 1.3845 0.3772 0.8438 0.082 Uiso 0.511(6) 1 calc PR A 1
H21B H 1.3390 0.3159 0.9811 0.082 Uiso 0.511(6) 1 calc PR A 1
C22 C 1.175(2) 0.5027(14) 0.9852(14) 0.070(4) Uani 0.511(6) 1 d PDU A 1
H22A H 1.0743 0.4958 1.0589 0.084 Uiso 0.511(6) 1 calc PR A 1
H22B H 1.2394 0.5407 1.0160 0.084 Uiso 0.511(6) 1 calc PR A 1
C23 C 1.018(3) 0.7122(16) 0.946(2) 0.069(5) Uani 0.511(6) 1 d PDU A 1
H23A H 1.0940 0.7560 0.9521 0.082 Uiso 0.511(6) 1 calc PR A 1
H23B H 0.9338 0.7097 1.0322 0.082 Uiso 0.511(6) 1 calc PR A 1
C24 C 0.921(2) 0.7863(17) 0.8569(17) 0.079(5) Uani 0.511(6) 1 d PDU A 1
H24A H 0.8612 0.8766 0.8881 0.094 Uiso 0.511(6) 1 calc PR A 1
H24B H 1.0052 0.7840 0.7694 0.094 Uiso 0.511(6) 1 calc PR A 1
C25 C 0.680(2) 0.806(2) 0.797(2) 0.068(5) Uani 0.511(6) 1 d PDU A 1
H25A H 0.7451 0.8209 0.7084 0.082 Uiso 0.511(6) 1 calc PR A 1
H25B H 0.6145 0.8896 0.8441 0.082 Uiso 0.511(6) 1 calc PR A 1
C26 C 0.555(2) 0.7384(17) 0.799(2) 0.088(6) Uani 0.511(6) 1 d PDU A 1
H26A H 0.4872 0.7240 0.8872 0.105 Uiso 0.511(6) 1 calc PR A 1
H26B H 0.4751 0.7907 0.7581 0.105 Uiso 0.511(6) 1 calc PR A 1
O2 O 0.6585(16) 0.6196(14) 0.7287(13) 0.073(4) Uani 0.511(6) 1 d PDU A 1
O3 O 0.7444(13) 0.3478(11) 0.7296(9) 0.058(2) Uani 0.511(6) 1 d PDU A 1
O4 O 1.0539(17) 0.1926(13) 0.7648(12) 0.067(3) Uani 0.511(6) 1 d PDU A 1
O5 O 1.1801(16) 0.3171(12) 0.8926(13) 0.064(3) Uani 0.511(6) 1 d PDU A 1
O6 O 1.1187(14) 0.5823(12) 0.8917(9) 0.057(3) Uani 0.511(6) 1 d PDU A 1
O7 O 0.7985(18) 0.7305(13) 0.8551(13) 0.073(4) Uani 0.511(6) 1 d PDU A 1
C15' C 0.525(2) 0.664(2) 0.759(2) 0.092(6) Uani 0.489(6) 1 d PDU A 2
H15C H 0.4456 0.7401 0.7368 0.110 Uiso 0.489(6) 1 calc PR A 2
H15D H 0.4643 0.6440 0.8476 0.110 Uiso 0.489(6) 1 calc PR A 2
C16' C 0.573(3) 0.5536(16) 0.671(2) 0.077(6) Uani 0.489(6) 1 d PDU A 2
H16C H 0.4702 0.5387 0.6709 0.092 Uiso 0.489(6) 1 calc PR A 2
H16D H 0.6425 0.5682 0.5827 0.092 Uiso 0.489(6) 1 calc PR A 2
C17' C 0.738(2) 0.3369(15) 0.6397(18) 0.079(5) Uani 0.489(6) 1 d PDU A 2
H17C H 0.8288 0.3450 0.5592 0.095 Uiso 0.489(6) 1 calc PR A 2
H17D H 0.6440 0.3263 0.6195 0.095 Uiso 0.489(6) 1 calc PR A 2
C18' C 0.808(3) 0.225(2) 0.711(3) 0.082(7) Uani 0.489(6) 1 d PDU A 2
H18C H 0.7194 0.2245 0.7953 0.099 Uiso 0.489(6) 1 calc PR A 2
H18D H 0.8375 0.1444 0.6630 0.099 Uiso 0.489(6) 1 calc PR A 2
C19' C 1.027(3) 0.122(2) 0.792(3) 0.099(7) Uani 0.489(6) 1 d PDU A 2
H19C H 1.0565 0.0422 0.7437 0.119 Uiso 0.489(6) 1 calc PR A 2
H19D H 0.9388 0.1209 0.8771 0.119 Uiso 0.489(6) 1 calc PR A 2
C20' C 1.188(3) 0.129(2) 0.808(2) 0.086(7) Uani 0.489(6) 1 d PDU A 2
H20C H 1.2265 0.0601 0.8615 0.104 Uiso 0.489(6) 1 calc PR A 2
H20D H 1.2825 0.1176 0.7232 0.104 Uiso 0.489(6) 1 calc PR A 2
C21' C 1.285(3) 0.2640(19) 0.894(2) 0.089(6) Uani 0.489(6) 1 d PDU A 2
H21C H 1.3822 0.2596 0.8127 0.106 Uiso 0.489(6) 1 calc PR A 2
H21D H 1.3235 0.1912 0.9436 0.106 Uiso 0.489(6) 1 calc PR A 2
C22' C 1.237(3) 0.3888(16) 0.968(2) 0.084(7) Uani 0.489(6) 1 d PDU A 2
H22C H 1.1531 0.3882 1.0552 0.101 Uiso 0.489(6) 1 calc PR A 2
H22D H 1.3408 0.3958 0.9757 0.101 Uiso 0.489(6) 1 calc PR A 2
C23' C 1.098(2) 0.6143(15) 0.9786(17) 0.081(5) Uani 0.489(6) 1 d PDU A 2
H23C H 1.1904 0.6270 0.9986 0.097 Uiso 0.489(6) 1 calc PR A 2
H23D H 1.0058 0.6096 1.0599 0.097 Uiso 0.489(6) 1 calc PR A 2
C24' C 1.026(3) 0.729(2) 0.905(2) 0.081(7) Uani 0.489(6) 1 d PDU A 2
H24C H 0.9945 0.8104 0.9515 0.097 Uiso 0.489(6) 1 calc PR A 2
H24D H 1.1132 0.7292 0.8193 0.097 Uiso 0.489(6) 1 calc PR A 2
C25' C 0.789(3) 0.815(2) 0.831(3) 0.107(8) Uani 0.489(6) 1 d PDU A 2
H25C H 0.8666 0.8125 0.7412 0.128 Uiso 0.489(6) 1 calc PR A 2
H25D H 0.7653 0.8977 0.8709 0.128 Uiso 0.489(6) 1 calc PR A 2
C26' C 0.617(3) 0.809(2) 0.832(3) 0.090(8) Uani 0.489(6) 1 d PDU A 2
H26C H 0.5377 0.8032 0.9192 0.108 Uiso 0.489(6) 1 calc PR A 2
H26D H 0.5591 0.8849 0.7931 0.108 Uiso 0.489(6) 1 calc PR A 2
O2' O 0.6710(16) 0.6933(14) 0.7545(13) 0.063(3) Uani 0.489(6) 1 d PDU A 2
O3' O 0.6744(15) 0.4463(13) 0.7226(11) 0.064(3) Uani 0.489(6) 1 d PDU A 2
O4' O 0.9600(17) 0.2299(12) 0.7262(12) 0.064(3) Uani 0.489(6) 1 d PDU A 2
O5' O 1.1480(18) 0.2504(16) 0.8654(15) 0.080(4) Uani 0.489(6) 1 d PDU A 2
O6' O 1.1649(15) 0.4961(13) 0.9042(11) 0.062(3) Uani 0.489(6) 1 d PDU A 2
O7' O 0.8764(18) 0.7158(14) 0.8941(12) 0.065(3) Uani 0.489(6) 1 d PDU A 2

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 0.0457(3) 0.0500(3) 0.0388(3) -0.0014(2) -0.0167(2) -0.0112(2)
S10 0.0511(13) 0.0740(16) 0.0385(12) -0.0028(11) -0.0174(10) -0.0136(12)
S9 0.0457(12) 0.0651(15) 0.0564(14) -0.0016(12) -0.0178(11) -0.0143(11)
S7 0.0623(14) 0.0701(16) 0.0527(14) 0.0101(12) -0.0315(12) -0.0183(12)
S6 0.0509(12) 0.0646(14) 0.0368(11) 0.0023(10) -0.0154(9) -0.0129(11)
S5 0.0465(12) 0.0823(18) 0.0413(13) -0.0072(12) -0.0164(10) -0.0133(12)
S1 0.0507(12) 0.0690(15) 0.0384(11) 0.0039(10) -0.0173(9) -0.0098(12)
S4 0.0467(13) 0.0697(17) 0.0578(15) -0.0050(12) -0.0169(11) -0.0155(12)
S2 0.0590(14) 0.0763(17) 0.0561(14) 0.0174(13) -0.0311(12) -0.0141(13)
S3 0.0554(15) 0.088(2) 0.103(2) 0.0123(18) -0.0432(15) -0.0170(15)
S8 0.0593(16) 0.106(2) 0.100(2) 0.0124(19) -0.0455(15) -0.0105(16)
C5 0.057(5) 0.052(5) 0.064(6) 0.003(4) -0.019(4) -0.017(4)
C2 0.068(6) 0.047(5) 0.073(7) 0.008(4) -0.043(5) -0.020(4)
C3 0.048(5) 0.038(4) 0.064(5) -0.002(4) -0.027(4) -0.014(4)
C1 0.057(5) 0.058(5) 0.042(5) 0.006(4) -0.024(4) -0.025(4)
C14 0.068(6) 0.111(8) 0.055(5) -0.017(5) 0.005(4) -0.022(5)
C11 0.035(3) 0.040(3) 0.032(3) 0.003(2) -0.011(2) -0.014(2)
N1 0.036(2) 0.056(3) 0.030(2) 0.0025(17) -0.0077(16) -0.017(2)
O1 0.038(2) 0.074(3) 0.040(2) 0.003(2) -0.0035(19) -0.013(2)
C10 0.036(3) 0.064(4) 0.045(3) 0.006(2) -0.019(2) -0.012(3)
C12 0.038(3) 0.057(3) 0.032(3) 0.007(2) -0.012(2) -0.014(3)
C9 0.028(3) 0.054(3) 0.045(3) 0.003(2) -0.005(2) -0.013(3)
C8 0.038(4) 0.043(3) 0.045(4) -0.001(3) -0.013(3) -0.014(3)
C7 0.039(3) 0.071(4) 0.032(3) 0.009(3) -0.011(2) -0.016(3)
C13 0.042(3) 0.059(4) 0.049(4) -0.010(3) 0.011(3) -0.016(3)
C4 0.052(5) 0.036(4) 0.059(6) 0.008(4) -0.029(4) -0.014(4)
C6 0.049(5) 0.044(4) 0.045(5) 0.000(4) -0.015(4) -0.017(4)
C15 0.055(10) 0.131(13) 0.069(12) 0.011(10) -0.038(9) -0.032(10)
C16 0.061(10) 0.115(13) 0.074(10) 0.018(11) -0.038(8) -0.039(9)
C17 0.060(10) 0.082(10) 0.068(10) -0.046(8) -0.008(8) -0.030(8)
C18 0.075(11) 0.088(12) 0.111(12) -0.038(10) -0.020(10) -0.035(10)
C19 0.107(14) 0.072(11) 0.061(11) 0.011(9) -0.012(10) 0.009(11)
C20 0.091(11) 0.074(10) 0.051(8) 0.008(7) -0.028(8) -0.011(9)
C21 0.058(10) 0.086(10) 0.060(10) 0.006(8) -0.034(8) -0.008(8)
C22 0.078(10) 0.102(11) 0.040(7) 0.010(7) -0.029(7) -0.037(8)
C23 0.080(10) 0.073(10) 0.065(11) -0.015(8) -0.024(8) -0.040(8)
C24 0.100(12) 0.044(8) 0.070(9) 0.001(7) -0.013(9) -0.017(8)
C25 0.043(9) 0.064(10) 0.065(11) 0.022(9) -0.009(8) 0.006(8)
C26 0.050(9) 0.103(14) 0.090(12) 0.014(10) -0.022(9) -0.008(9)
O2 0.051(6) 0.091(9) 0.069(7) 0.004(7) -0.017(5) -0.021(6)
O3 0.067(6) 0.063(6) 0.057(5) 0.004(5) -0.032(5) -0.026(5)
O4 0.080(8) 0.063(7) 0.062(6) 0.005(5) -0.022(6) -0.034(6)
O5 0.054(7) 0.059(7) 0.061(6) 0.015(6) -0.018(5) -0.003(6)
O6 0.061(6) 0.077(7) 0.040(5) -0.004(5) -0.020(4) -0.029(6)
O7 0.087(9) 0.060(7) 0.059(7) 0.016(6) -0.025(6) -0.015(7)
C15' 0.052(9) 0.126(15) 0.092(12) 0.020(11) -0.029(9) -0.023(11)
C16' 0.050(9) 0.127(13) 0.071(12) 0.022(10) -0.043(9) -0.032(9)
C17' 0.075(11) 0.108(12) 0.063(9) -0.020(9) -0.016(8) -0.044(9)
C18' 0.072(12) 0.098(13) 0.083(13) -0.024(11) -0.009(10) -0.051(10)
C19' 0.099(14) 0.096(13) 0.070(11) -0.009(11) -0.013(11) -0.010(13)
C20' 0.088(13) 0.064(11) 0.060(12) 0.002(10) -0.004(10) 0.006(11)
C21' 0.079(11) 0.097(13) 0.078(11) 0.028(10) -0.036(9) -0.014(11)
C22' 0.088(13) 0.110(13) 0.057(11) 0.005(10) -0.040(9) -0.020(11)
C23' 0.072(10) 0.118(13) 0.053(9) -0.009(9) -0.022(7) -0.030(9)
C24' 0.093(12) 0.061(10) 0.086(14) -0.028(9) -0.018(10) -0.033(9)
C25' 0.102(14) 0.087(12) 0.079(12) -0.013(10) 0.002(11) -0.004(13)
C26' 0.075(13) 0.061(10) 0.073(12) -0.005(9) -0.001(11) 0.021(11)
O2' 0.047(6) 0.077(9) 0.052(6) 0.013(6) -0.012(5) -0.016(6)
O3' 0.060(7) 0.090(8) 0.052(6) 0.009(5) -0.028(5) -0.031(6)
O4' 0.062(7) 0.069(7) 0.061(6) -0.004(5) -0.014(5) -0.031(6)
O5' 0.074(9) 0.073(9) 0.069(8) 0.019(7) -0.026(7) -0.003(8)
O6' 0.055(6) 0.088(9) 0.046(6) 0.006(6) -0.028(5) -0.018(6)
O7' 0.066(8) 0.074(8) 0.051(6) -0.002(6) -0.012(5) -0.027(7)

_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 S6 2.158(3) . ?
Ni1 S1 2.169(3) . ?
Ni1 S5 2.176(3) . ?
Ni1 S10 2.178(3) . ?
S10 C6 1.723(9) . ?
S9 C6 1.713(9) . ?
S9 C5 1.719(11) . ?
S7 C5 1.742(10) . ?
S7 C4 1.754(8) . ?
S6 C4 1.749(9) . ?
S5 C3 1.727(9) . ?
S1 C1 1.688(9) . ?
S4 C2 1.740(9) . ?
S4 C3 1.778(9) . ?
S2 C2 1.737(10) . ?
S2 C1 1.743(8) . ?
S3 C2 1.637(9) . ?
S8 C5 1.642(10) . ?
C3 C1 1.355(12) . ?
C14 C13 1.487(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9601 . ?
C11 C12 1.379(8) . ?
C11 C10 1.383(8) . ?
C11 N1 1.464(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
O1 C8 1.352(7) . ?
O1 C13 1.429(8) . ?
C10 C9 1.388(7) . ?
C10 H10A 0.9299 . ?
C12 C7 1.378(7) . ?
C12 H12A 0.9300 . ?
C9 C8 1.361(8) . ?
C9 H9A 0.9299 . ?
C8 C7 1.385(8) . ?
C7 H7A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9701 . ?
C4 C6 1.340(11) . ?
C15 O2 1.414(16) . ?
C15 C16 1.472(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O3 1.381(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O3 1.425(15) . ?
C17 C18 1.515(17) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O4 1.412(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O4 1.425(15) . ?
C19 C20 1.500(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O5 1.411(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O5 1.422(15) . ?
C21 C22 1.500(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O6 1.422(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O6 1.433(16) . ?
C23 C24 1.541(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O7 1.410(15) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O7 1.412(15) . ?
C25 C26 1.509(16) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O2 1.400(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C15' O2' 1.397(15) . ?
C15' C16' 1.471(17) . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C16' O3' 1.434(16) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C17' O3' 1.396(14) . ?
C17' C18' 1.482(17) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' O4' 1.424(17) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19' O4' 1.407(16) . ?
C19' C20' 1.513(17) . ?
C19' H19C 0.9700 . ?
C19' H19D 0.9700 . ?
C20' O5' 1.400(16) . ?
C20' H20C 0.9700 . ?
C20' H20D 0.9700 . ?
C21' O5' 1.402(15) . ?
C21' C22' 1.509(16) . ?
C21' H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C22' O6' 1.406(16) . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C23' O6' 1.416(14) . ?
C23' C24' 1.524(16) . ?
C23' H23C 0.9700 . ?
C23' H23D 0.9700 . ?
C24' O7' 1.414(17) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' O7' 1.402(16) . ?
C25' C26' 1.524(17) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' O2' 1.428(16) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?

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
S6 Ni1 S1 179.31(14) . . ?
S6 Ni1 S5 87.36(11) . . ?
S1 Ni1 S5 93.12(12) . . ?
S6 Ni1 S10 92.71(12) . . ?
S1 Ni1 S10 86.81(11) . . ?
S5 Ni1 S10 179.07(16) . . ?
C6 S10 Ni1 103.3(3) . . ?
C6 S9 C5 98.1(5) . . ?
C5 S7 C4 95.9(5) . . ?
C4 S6 Ni1 101.6(3) . . ?
C3 S5 Ni1 100.7(3) . . ?
C1 S1 Ni1 102.5(3) . . ?
C2 S4 C3 97.5(5) . . ?
C2 S2 C1 99.6(4) . . ?
S8 C5 S9 124.1(6) . . ?
S8 C5 S7 122.9(6) . . ?
S9 C5 S7 113.0(6) . . ?
S3 C2 S2 125.2(6) . . ?
S3 C2 S4 123.1(6) . . ?
S2 C2 S4 111.7(5) . . ?
C1 C3 S5 122.3(7) . . ?
C1 C3 S4 116.4(7) . . ?
S5 C3 S4 121.3(6) . . ?
C3 C1 S1 121.3(7) . . ?
C3 C1 S2 114.8(7) . . ?
S1 C1 S2 123.8(5) . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.0 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C11 C10 119.1(5) . . ?
C12 C11 N1 120.8(5) . . ?
C10 C11 N1 120.1(5) . . ?
C11 N1 H1A 109.5 . . ?
C11 N1 H1B 109.1 . . ?
H1A N1 H1B 109.5 . . ?
C11 N1 H1C 109.8 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C8 O1 C13 117.6(5) . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 120.7 . . ?
C7 C12 C11 120.6(5) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
O1 C8 C9 125.3(5) . . ?
O1 C8 C7 115.5(6) . . ?
C9 C8 C7 119.2(5) . . ?
C12 C7 C8 120.2(5) . . ?
C12 C7 H7A 120.0 . . ?
C8 C7 H7A 119.8 . . ?
O1 C13 C14 105.5(6) . . ?
O1 C13 H13A 110.7 . . ?
C14 C13 H13A 110.6 . . ?
O1 C13 H13B 111.0 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.8 . . ?
C6 C4 S6 122.7(7) . . ?
C6 C4 S7 116.7(7) . . ?
S6 C4 S7 120.6(5) . . ?
C4 C6 S9 116.2(7) . . ?
C4 C6 S10 119.6(7) . . ?
S9 C6 S10 124.1(5) . . ?
O2 C15 C16 108.5(17) . . ?
O2 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
O2 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
O3 C16 C15 109.1(18) . . ?
O3 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
O3 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O3 C17 C18 106.9(16) . . ?
O3 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O3 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
O4 C18 C17 108.4(18) . . ?
O4 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
O4 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O4 C19 C20 108.5(16) . . ?
O4 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O4 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O5 C20 C19 107.1(18) . . ?
O5 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
O5 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
O5 C21 C22 106.0(13) . . ?
O5 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O5 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
O6 C22 C21 108.4(14) . . ?
O6 C22 H22A 110.0 . . ?
C21 C22 H22A 110.0 . . ?
O6 C22 H22B 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O6 C23 C24 108.9(15) . . ?
O6 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O6 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O7 C24 C23 110.8(16) . . ?
O7 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
O7 C25 C26 111.3(16) . . ?
O7 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O7 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O2 C26 C25 106.1(17) . . ?
O2 C26 H26A 110.5 . . ?
C25 C26 H26A 110.5 . . ?
O2 C26 H26B 110.5 . . ?
C25 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C26 O2 C15 110.6(13) . . ?
C16 O3 C17 111.4(12) . . ?
C18 O4 C19 109.8(13) . . ?
C20 O5 C21 111.2(12) . . ?
C22 O6 C23 110.1(11) . . ?
C24 O7 C25 114.9(12) . . ?
O2' C15' C16' 112.2(19) . . ?
O2' C15' H15C 109.2 . . ?
C16' C15' H15C 109.2 . . ?
O2' C15' H15D 109.2 . . ?
C16' C15' H15D 109.2 . . ?
H15C C15' H15D 107.9 . . ?
O3' C16' C15' 103.5(17) . . ?
O3' C16' H16C 111.1 . . ?
C15' C16' H16C 111.1 . . ?
O3' C16' H16D 111.1 . . ?
C15' C16' H16D 111.1 . . ?
H16C C16' H16D 109.0 . . ?
O3' C17' C18' 105.9(18) . . ?
O3' C17' H17C 110.6 . . ?
C18' C17' H17C 110.6 . . ?
O3' C17' H17D 110.6 . . ?
C18' C17' H17D 110.6 . . ?
H17C C17' H17D 108.7 . . ?
O4' C18' C17' 111(2) . . ?
O4' C18' H18C 109.4 . . ?
C17' C18' H18C 109.4 . . ?
O4' C18' H18D 109.4 . . ?
C17' C18' H18D 109.4 . . ?
H18C C18' H18D 108.0 . . ?
O4' C19' C20' 110(2) . . ?
O4' C19' H19C 109.7 . . ?
C20' C19' H19C 109.7 . . ?
O4' C19' H19D 109.7 . . ?
C20' C19' H19D 109.7 . . ?
H19C C19' H19D 108.2 . . ?
O5' C20' C19' 108.9(19) . . ?
O5' C20' H20C 109.9 . . ?
C19' C20' H20C 109.9 . . ?
O5' C20' H20D 109.9 . . ?
C19' C20' H20D 109.9 . . ?
H20C C20' H20D 108.3 . . ?
O5' C21' C22' 114(2) . . ?
O5' C21' H21C 108.6 . . ?
C22' C21' H21C 108.6 . . ?
O5' C21' H21D 108.6 . . ?
C22' C21' H21D 108.7 . . ?
H21C C21' H21D 107.6 . . ?
O6' C22' C21' 110.1(17) . . ?
O6' C22' H22C 109.6 . . ?
C21' C22' H22C 109.6 . . ?
O6' C22' H22D 109.6 . . ?
C21' C22' H22D 109.6 . . ?
H22C C22' H22D 108.2 . . ?
O6' C23' C24' 110.9(17) . . ?
O6' C23' H23C 109.5 . . ?
C24' C23' H23C 109.5 . . ?
O6' C23' H23D 109.5 . . ?
C24' C23' H23D 109.5 . . ?
H23C C23' H23D 108.0 . . ?
O7' C24' C23' 107.4(17) . . ?
O7' C24' H24C 110.2 . . ?
C23' C24' H24C 110.2 . . ?
O7' C24' H24D 110.2 . . ?
C23' C24' H24D 110.2 . . ?
H24C C24' H24D 108.5 . . ?
O7' C25' C26' 116(2) . . ?
O7' C25' H25C 108.2 . . ?
C26' C25' H25C 108.2 . . ?
O7' C25' H25D 108.2 . . ?
C26' C25' H25D 108.2 . . ?
H25C C25' H25D 107.3 . . ?
O2' C26' C25' 102.8(18) . . ?
O2' C26' H26C 111.2 . . ?
C25' C26' H26C 111.2 . . ?
O2' C26' H26D 111.2 . . ?
C25' C26' H26D 111.2 . . ?
H26C C26' H26D 109.1 . . ?
C15' O2' C26' 110.1(13) . . ?
C17' O3' C16' 108.3(12) . . ?
C19' O4' C18' 110.8(14) . . ?
C20' O5' C21' 113.8(14) . . ?
C22' O6' C23' 112.1(12) . . ?
C25' O7' C24' 116.0(15) . . ?

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
S6 Ni1 S10 C6 -1.4(3) . . . . ?
S1 Ni1 S10 C6 178.1(3) . . . . ?
S5 Ni1 S10 C6 -96(10) . . . . ?
S1 Ni1 S6 C4 -45(14) . . . . ?
S5 Ni1 S6 C4 -179.4(3) . . . . ?
S10 Ni1 S6 C4 1.6(3) . . . . ?
S6 Ni1 S5 C3 -177.7(3) . . . . ?
S1 Ni1 S5 C3 2.8(3) . . . . ?
S10 Ni1 S5 C3 -83(10) . . . . ?
S6 Ni1 S1 C1 -136(14) . . . . ?
S5 Ni1 S1 C1 -1.7(3) . . . . ?
S10 Ni1 S1 C1 177.3(3) . . . . ?
C6 S9 C5 S8 179.9(6) . . . . ?
C6 S9 C5 S7 -3.1(6) . . . . ?
C4 S7 C5 S8 178.7(6) . . . . ?
C4 S7 C5 S9 1.7(6) . . . . ?
C1 S2 C2 S3 177.4(6) . . . . ?
C1 S2 C2 S4 -1.0(6) . . . . ?
C3 S4 C2 S3 -178.3(6) . . . . ?
C3 S4 C2 S2 0.1(6) . . . . ?
Ni1 S5 C3 C1 -3.8(8) . . . . ?
Ni1 S5 C3 S4 178.4(4) . . . . ?
C2 S4 C3 C1 1.1(8) . . . . ?
C2 S4 C3 S5 179.0(5) . . . . ?
S5 C3 C1 S1 2.9(11) . . . . ?
S4 C3 C1 S1 -179.2(5) . . . . ?
S5 C3 C1 S2 -179.9(4) . . . . ?
S4 C3 C1 S2 -1.9(9) . . . . ?
Ni1 S1 C1 C3 -0.1(8) . . . . ?
Ni1 S1 C1 S2 -177.2(5) . . . . ?
C2 S2 C1 C3 1.8(8) . . . . ?
C2 S2 C1 S1 179.0(6) . . . . ?
C12 C11 C10 C9 -0.5(9) . . . . ?
N1 C11 C10 C9 177.1(5) . . . . ?
C10 C11 C12 C7 1.0(9) . . . . ?
N1 C11 C12 C7 -176.6(5) . . . . ?
C11 C10 C9 C8 -1.4(9) . . . . ?
C13 O1 C8 C9 -2.8(9) . . . . ?
C13 O1 C8 C7 177.7(6) . . . . ?
C10 C9 C8 O1 -176.9(5) . . . . ?
C10 C9 C8 C7 2.7(9) . . . . ?
C11 C12 C7 C8 0.3(9) . . . . ?
O1 C8 C7 C12 177.5(5) . . . . ?
C9 C8 C7 C12 -2.1(9) . . . . ?
C8 O1 C13 C14 178.6(6) . . . . ?
Ni1 S6 C4 C6 -1.6(8) . . . . ?
Ni1 S6 C4 S7 -179.9(4) . . . . ?
C5 S7 C4 C6 0.9(8) . . . . ?
C5 S7 C4 S6 179.3(5) . . . . ?
S6 C4 C6 S9 178.4(4) . . . . ?
S7 C4 C6 S9 -3.2(9) . . . . ?
S6 C4 C6 S10 0.6(10) . . . . ?
S7 C4 C6 S10 178.9(4) . . . . ?
C5 S9 C6 C4 3.9(8) . . . . ?
C5 S9 C6 S10 -178.4(5) . . . . ?
Ni1 S10 C6 C4 0.8(7) . . . . ?
Ni1 S10 C6 S9 -176.9(5) . . . . ?
O2 C15 C16 O3 69(2) . . . . ?
O3 C17 C18 O4 -68(2) . . . . ?
O4 C19 C20 O5 64(2) . . . . ?
O5 C21 C22 O6 -65.5(18) . . . . ?
O6 C23 C24 O7 65(2) . . . . ?
O7 C25 C26 O2 -60(2) . . . . ?
C25 C26 O2 C15 -176.4(17) . . . . ?
C16 C15 O2 C26 -176.9(17) . . . . ?
C15 C16 O3 C17 172.0(17) . . . . ?
C18 C17 O3 C16 178.1(15) . . . . ?
C17 C18 O4 C19 177.4(17) . . . . ?
C20 C19 O4 C18 -178.8(17) . . . . ?
C19 C20 O5 C21 165.5(15) . . . . ?
C22 C21 O5 C20 -171.2(14) . . . . ?
C21 C22 O6 C23 -176.3(15) . . . . ?
C24 C23 O6 C22 -165.9(14) . . . . ?
C23 C24 O7 C25 168.3(15) . . . . ?
C26 C25 O7 C24 179.6(15) . . . . ?
O2' C15' C16' O3' 65(2) . . . . ?
O3' C17' C18' O4' -68(2) . . . . ?
O4' C19' C20' O5' 53(3) . . . . ?
O5' C21' C22' O6' -53(3) . . . . ?
O6' C23' C24' O7' 67(2) . . . . ?
O7' C25' C26' O2' -66(3) . . . . ?
C16' C15' O2' C26' 174(2) . . . . ?
C25' C26' O2' C15' 172.1(19) . . . . ?
C18' C17' O3' C16' -168.6(18) . . . . ?
C15' C16' O3' C17' -176.0(16) . . . . ?
C20' C19' O4' C18' 180(2) . . . . ?
C17' C18' O4' C19' -179.3(19) . . . . ?
C19' C20' O5' C21' 175.3(18) . . . . ?
C22' C21' O5' C20' -174.0(19) . . . . ?
C21' C22' O6' C23' 172.6(17) . . . . ?
C24' C23' O6' C22' 178.2(18) . . . . ?
C26' C25' O7' C24' -173.6(19) . . . . ?
C23' C24' O7' C25' 178.8(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O2 0.89 1.97 2.856(13) 174.4 .
N1 H1C O4 0.89 2.11 2.991(14) 171.6 .
N1 H1B O6 0.89 2.02 2.900(11) 172.8 .
N1 H1A O7 0.89 2.48 2.884(14) 108.2 .
N1 H1C O5 0.89 2.53 2.947(13) 109.1 .

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.144
_iucr_refine_instructions_details 
;
TITL 1 in P1
CELL 0.71073 8.7519 10.9358 11.1299 84.991 67.779 70.158
ZERR 1.00 0.0044 0.0065 0.0069 0.027 0.018 0.024
LATT -1
SFAC C H N O S Ni
UNIT 26 36 1 7 10 1
L.S. 10
ACTA
BOND $H
TWIN
CONF
HTAB N1 O2
HTAB N1 O4
HTAB N1 O6
HTAB N1 O7
HTAB N1 O5
SIZE 0.200 0.200 0.200
FREE C20 O2
MPLA 5 S6 S7 S8 S9 S10 S3A
dfix 1.48 c15 c16 c17 c18 c19 c20 c21 c22 c23 c24 c25 c26
dfix 1.44 o2 c15 o3 c16 o3 c17 o4 c18 o4 c19 o5 c20
dfix 1.44 o5 c21 o6 c22 o6 c23 o7 c24 o7 c25 o2 c26
dfix 2.3 c26 c15 c16 c17 c18 c19 c20 c21 c22 c23 c24 c25

dfix 1.48 c15' c16' c17' c18' c19' c20' c21' c22' c23' c24' c25' c26'
dfix 1.44 o2' c15' o3' c16' o3' c17' o4' c18' o4' c19' o5' c20'
dfix 1.44 o5' c21' o6' c22' o6' c23' o7' c24' o7' c25' o2' c26'
dfix 2.3 c26' c15' c16' c17' c18' c19' c20' c21' c22' c23' c24' c25'

FMAP 2
PLAN 20
simu c15 > o7'
WGHT 0.063300
BASF 0.43791
FVAR 0.99981 0.51131
NI1 6 0.893948 0.962615 0.313742 11.00000 0.04570 0.05003 =
0.03884 -0.00142 -0.01669 -0.01118
S10 5 1.156552 0.886630 0.166941 11.00000 0.05108 0.07404 =
0.03850 -0.00285 -0.01744 -0.01363
S9 5 1.510697 0.772725 0.191998 11.00000 0.04575 0.06508 =
0.05640 -0.00157 -0.01776 -0.01425
S7 5 1.355179 0.790336 0.472107 11.00000 0.06228 0.07011 =
0.05273 0.01012 -0.03154 -0.01825
S6 5 0.987263 0.913275 0.471375 11.00000 0.05094 0.06458 =
0.03677 0.00229 -0.01539 -0.01292
S5 5 0.630942 1.035522 0.460306 11.00000 0.04652 0.08227 =
0.04132 -0.00724 -0.01641 -0.01335
S1 5 0.802602 1.013218 0.154118 11.00000 0.05070 0.06896 =
0.03841 0.00390 -0.01733 -0.00983
S4 5 0.276323 1.146786 0.431561 11.00000 0.04671 0.06972 =
0.05785 -0.00498 -0.01685 -0.01550
S2 5 0.436208 1.126545 0.152389 11.00000 0.05899 0.07630 =
0.05615 0.01737 -0.03107 -0.01414
S3 5 0.046050 1.238459 0.279973 11.00000 0.05544 0.08782 =
0.10335 0.01234 -0.04316 -0.01696
S8 5 1.741667 0.676452 0.342538 11.00000 0.05933 0.10638 =
0.09983 0.01237 -0.04547 -0.01046
C5 1 1.546928 0.740420 0.334675 11.00000 0.05740 0.05193 =
0.06395 0.00322 -0.01927 -0.01750
C2 1 0.240915 1.173364 0.286347 11.00000 0.06775 0.04676 =
0.07336 0.00840 -0.04278 -0.02030
C3 1 0.508651 1.081752 0.363187 11.00000 0.04850 0.03806 =
0.06425 -0.00190 -0.02748 -0.01366
C1 1 0.583495 1.074685 0.231698 11.00000 0.05686 0.05810 =
0.04163 0.00626 -0.02371 -0.02473
C14 1 1.711104 0.423326 0.032559 11.00000 0.06801 0.11077 =
0.05522 -0.01670 0.00525 -0.02234
AFIX 3
H14A 2 1.835933 0.382596 -0.000371 11.00000 -1.50000
H14B 2 1.682614 0.513767 0.013439 11.00000 -1.50000
H14C 2 1.660963 0.381656 -0.007741 11.00000 -1.50000
AFIX 0
C11 1 1.121400 0.480323 0.595110 11.00000 0.03513 0.04034 =
0.03171 0.00297 -0.01095 -0.01434
N1 3 0.999325 0.476325 0.727442 11.00000 0.03582 0.05615 =
0.02980 0.00254 -0.00770 -0.01682
AFIX 3
H1A 2 0.890705 0.521945 0.733582 11.00000 -1.50000
H1B 2 1.026525 0.510795 0.782882 11.00000 -1.50000
H1C 2 1.006605 0.394285 0.746472 11.00000 -1.50000
AFIX 0
O1 4 1.452884 0.474480 0.214139 11.00000 0.03759 0.07448 =
0.04034 0.00320 -0.00352 -0.01298
C10 1 1.298877 0.416058 0.561983 11.00000 0.03621 0.06401 =
0.04527 0.00557 -0.01916 -0.01231
AFIX 3
H10A 2 1.340247 0.372598 0.624933 11.00000 -1.20000
AFIX 0
C12 1 1.061314 0.543715 0.500815 11.00000 0.03799 0.05704 =
0.03206 0.00721 -0.01203 -0.01363
AFIX 43
H12A 2 0.942439 0.588375 0.522501 11.00000 -1.20000
AFIX 0
C9 1 1.413038 0.415402 0.434948 11.00000 0.02769 0.05421 =
0.04456 0.00344 -0.00520 -0.01349
AFIX 3
H9A 2 1.532588 0.374342 0.413728 11.00000 -1.20000
AFIX 0
C8 1 1.353015 0.474865 0.341193 11.00000 0.03776 0.04322 =
0.04495 -0.00068 -0.01316 -0.01447
C7 1 1.175765 0.541512 0.374735 11.00000 0.03854 0.07110 =
0.03244 0.00942 -0.01084 -0.01609
AFIX 3
H7A 2 1.133934 0.584112 0.311685 11.00000 -1.20000
AFIX 0
C13 1 1.637519 0.411244 0.175522 11.00000 0.04210 0.05897 =
0.04867 -0.00952 0.01086 -0.01590
AFIX 3
H13A 2 1.664039 0.320394 0.196772 11.00000 -1.20000
H13B 2 1.686449 0.453074 0.218072 11.00000 -1.20000
AFIX 0
C4 1 1.213388 0.847655 0.387413 11.00000 0.05212 0.03634 =
0.05885 0.00836 -0.02863 -0.01425
C6 1 1.286919 0.835293 0.257503 11.00000 0.04868 0.04400 =
0.04520 0.00001 -0.01480 -0.01655
PART 1
C15 1 0.552298 0.551985 0.717330 21.00000 0.05547 0.13102 =
0.06876 0.01131 -0.03757 -0.03235
AFIX 23
H15A 2 0.481967 0.601746 0.668714 21.00000 -1.20000
H15B 2 0.474184 0.539503 0.802878 21.00000 -1.20000
AFIX 0
C16 1 0.666736 0.425020 0.649554 21.00000 0.06071 0.11506 =
0.07420 0.01775 -0.03763 -0.03897
AFIX 23
H16A 2 0.598568 0.383231 0.627461 21.00000 -1.20000
H16B 2 0.755941 0.437103 0.569753 21.00000 -1.20000
AFIX 0
C17 1 0.837631 0.217963 0.676250 21.00000 0.06044 0.08235 =
0.06760 -0.04628 -0.00849 -0.02968
AFIX 23
H17A 2 0.926236 0.217379 0.591132 21.00000 -1.20000
H17B 2 0.758261 0.178460 0.667493 21.00000 -1.20000
AFIX 0
C18 1 0.922093 0.143699 0.769067 21.00000 0.07500 0.08766 =
0.11146 -0.03778 -0.02018 -0.03517
AFIX 23
H18A 2 0.835093 0.154612 0.856614 21.00000 -1.20000
H18B 2 0.972559 0.051645 0.743871 21.00000 -1.20000
AFIX 0
C19 1 1.130845 0.128740 0.855441 21.00000 0.10678 0.07192 =
0.06060 0.01059 -0.01178 0.00927
AFIX 23
H19A 2 1.183850 0.036037 0.833488 21.00000 -1.20000
H19B 2 1.041878 0.141546 0.942311 21.00000 -1.20000
AFIX 0
C20 1 1.267324 0.184852 0.850651 21.00000 0.09110 0.07369 =
0.05080 0.00843 -0.02816 -0.01146
AFIX 23
H20A 2 1.327591 0.139009 0.907128 21.00000 -1.20000
H20B 2 1.352744 0.177032 0.762778 21.00000 -1.20000
AFIX 0
C21 1 1.289598 0.370373 0.922319 21.00000 0.05770 0.08621 =
0.05991 0.00591 -0.03445 -0.00846
AFIX 23
H21A 2 1.384499 0.377158 0.843774 21.00000 -1.20000
H21B 2 1.339036 0.315950 0.981109 21.00000 -1.20000
AFIX 0
C22 1 1.174815 0.502651 0.985186 21.00000 0.07816 0.10232 =
0.03974 0.00952 -0.02877 -0.03736
AFIX 23
H22A 2 1.074284 0.495816 1.058913 21.00000 -1.20000
H22B 2 1.239360 0.540708 1.015993 21.00000 -1.20000
AFIX 0
C23 1 1.017668 0.712156 0.945643 21.00000 0.08005 0.07324 =
0.06496 -0.01514 -0.02358 -0.03995
AFIX 23
H23A 2 1.093950 0.756020 0.952128 21.00000 -1.20000
H23B 2 0.933771 0.709743 1.032153 21.00000 -1.20000
AFIX 0
C24 1 0.921057 0.786341 0.856945 21.00000 0.10000 0.04396 =
0.06960 0.00105 -0.01311 -0.01701
AFIX 23
H24A 2 0.861240 0.876647 0.888056 21.00000 -1.20000
H24B 2 1.005179 0.784046 0.769420 21.00000 -1.20000
AFIX 0
C25 1 0.680222 0.805756 0.797356 21.00000 0.04292 0.06358 =
0.06495 0.02162 -0.00948 0.00572
AFIX 23
H25A 2 0.745148 0.820887 0.708359 21.00000 -1.20000
H25B 2 0.614530 0.889572 0.844129 21.00000 -1.20000
AFIX 0
C26 1 0.554948 0.738421 0.798712 21.00000 0.05014 0.10318 =
0.08987 0.01350 -0.02152 -0.00806
AFIX 23
H26A 2 0.487169 0.723998 0.887181 21.00000 -1.20000
H26B 2 0.475129 0.790680 0.758148 21.00000 -1.20000
AFIX 0
O2 4 0.658480 0.619641 0.728655 21.00000 0.05104 0.09096 =
0.06920 0.00423 -0.01678 -0.02138
O3 4 0.744396 0.347831 0.729626 21.00000 0.06732 0.06267 =
0.05699 0.00444 -0.03216 -0.02586
O4 4 1.053929 0.192609 0.764782 21.00000 0.08011 0.06332 =
0.06250 0.00512 -0.02242 -0.03400
O5 4 1.180053 0.317056 0.892613 21.00000 0.05435 0.05895 =
0.06136 0.01470 -0.01820 -0.00340
O6 4 1.118739 0.582285 0.891656 21.00000 0.06104 0.07742 =
0.03970 -0.00402 -0.02001 -0.02854
O7 4 0.798467 0.730512 0.855073 21.00000 0.08731 0.05990 =
0.05896 0.01646 -0.02494 -0.01502
PART 2
C15' 1 0.525175 0.664242 0.759498 -21.00000 0.05171 0.12620 =
0.09179 0.02038 -0.02884 -0.02343
AFIX 23
H15C 2 0.445589 0.740094 0.736843 -21.00000 -1.20000
H15D 2 0.464337 0.644046 0.847599 -21.00000 -1.20000
AFIX 0
C16' 1 0.573457 0.553628 0.670722 -21.00000 0.04982 0.12743 =
0.07087 0.02201 -0.04313 -0.03232
AFIX 23
H16C 2 0.470250 0.538732 0.670900 -21.00000 -1.20000
H16D 2 0.642477 0.568224 0.582687 -21.00000 -1.20000
AFIX 0
C17' 1 0.737549 0.336863 0.639659 -21.00000 0.07509 0.10783 =
0.06252 -0.02033 -0.01582 -0.04424
AFIX 23
H17C 2 0.828769 0.344954 0.559168 -21.00000 -1.20000
H17D 2 0.644039 0.326280 0.619526 -21.00000 -1.20000
AFIX 0
C18' 1 0.808236 0.224610 0.710546 -21.00000 0.07225 0.09773 =
0.08337 -0.02394 -0.00916 -0.05121
AFIX 23
H18C 2 0.719355 0.224468 0.795329 -21.00000 -1.20000
H18D 2 0.837504 0.144381 0.663044 -21.00000 -1.20000
AFIX 0
C19' 1 1.026975 0.121930 0.792168 -21.00000 0.09862 0.09601 =
0.06964 -0.00868 -0.01327 -0.01000
AFIX 23
H19C 2 1.056463 0.042242 0.743723 -21.00000 -1.20000
H19D 2 0.938812 0.120892 0.877062 -21.00000 -1.20000
AFIX 0
C20' 1 1.188331 0.128931 0.807547 -21.00000 0.08799 0.06394 =
0.05982 0.00178 -0.00381 0.00563
AFIX 23
H20C 2 1.226525 0.060066 0.861465 -21.00000 -1.20000
H20D 2 1.282469 0.117633 0.723242 -21.00000 -1.20000
AFIX 0
C21' 1 1.284606 0.264034 0.893640 -21.00000 0.07887 0.09692 =
0.07836 0.02766 -0.03557 -0.01369
AFIX 23
H21C 2 1.382155 0.259618 0.812679 -21.00000 -1.20000
H21D 2 1.323523 0.191238 0.943605 -21.00000 -1.20000
AFIX 0
C22' 1 1.237095 0.388815 0.968252 -21.00000 0.08789 0.11004 =
0.05665 0.00459 -0.04007 -0.02038
AFIX 23
H22C 2 1.153112 0.388186 1.055190 -21.00000 -1.20000
H22D 2 1.340788 0.395777 0.975673 -21.00000 -1.20000
AFIX 0
C23' 1 1.098043 0.614284 0.978580 -21.00000 0.07177 0.11800 =
0.05310 -0.00902 -0.02216 -0.03032
AFIX 23
H23C 2 1.190411 0.627040 0.998604 -21.00000 -1.20000
H23D 2 1.005788 0.609636 1.059909 -21.00000 -1.20000
AFIX 0
C24' 1 1.025883 0.729190 0.904896 -21.00000 0.09283 0.06141 =
0.08600 -0.02839 -0.01774 -0.03274
AFIX 23
H24C 2 0.994509 0.810422 0.951516 -21.00000 -1.20000
H24D 2 1.113160 0.729216 0.819290 -21.00000 -1.20000
AFIX 0
C25' 1 0.788542 0.814639 0.830913 -21.00000 0.10199 0.08663 =
0.07859 -0.01328 0.00214 -0.00363
AFIX 23
H25C 2 0.866595 0.812515 0.741239 -21.00000 -1.20000
H25D 2 0.765317 0.897676 0.870907 -21.00000 -1.20000
AFIX 0
C26' 1 0.616506 0.809116 0.831579 -21.00000 0.07494 0.06119 =
0.07306 -0.00546 -0.00099 0.02141
AFIX 23
H26C 2 0.537697 0.803199 0.919164 -21.00000 -1.20000
H26D 2 0.559130 0.884925 0.793102 -21.00000 -1.20000
AFIX 0
O2' 4 0.670968 0.693300 0.754465 -21.00000 0.04675 0.07709 =
0.05223 0.01256 -0.01226 -0.01594
O3' 4 0.674386 0.446292 0.722636 -21.00000 0.05960 0.09002 =
0.05186 0.00938 -0.02815 -0.03076
O4' 4 0.960028 0.229882 0.726175 -21.00000 0.06231 0.06946 =
0.06138 -0.00396 -0.01402 -0.03113
O5' 4 1.147954 0.250369 0.865364 -21.00000 0.07440 0.07303 =
0.06895 0.01892 -0.02563 -0.00257
O6' 4 1.164924 0.496103 0.904176 -21.00000 0.05456 0.08775 =
0.04640 0.00589 -0.02840 -0.01804
O7' 4 0.876354 0.715794 0.894108 -21.00000 0.06593 0.07422 =
0.05140 -0.00248 -0.01230 -0.02691
PART 0

HKLF 4

REM 1 in P1
REM R1 = 0.0419 for 4960 Fo > 4sig(Fo) and 0.0754 for all 8028 data
REM 570 parameters refined using 591 restraints

END

WGHT 0.0633 0.0000
REM Highest difference peak 0.338, deepest hole -0.597, 1-sigma level 0.144
Q1 1 1.7470 0.2359 -0.0176 11.00000 0.05 0.34
Q2 1 0.6678 0.2033 0.8668 11.00000 0.05 0.33
Q3 1 1.7670 0.4266 0.0385 11.00000 0.05 0.32
Q4 1 1.3633 0.1195 0.9185 11.00000 0.05 0.32
Q5 1 1.3604 0.1203 0.8267 11.00000 0.05 0.32
Q6 1 1.4530 0.1517 0.9020 11.00000 0.05 0.32
Q7 1 0.8999 0.1384 0.8427 11.00000 0.05 0.32
Q8 1 0.6079 0.0830 0.8410 11.00000 0.05 0.31
Q9 1 1.4754 0.2818 0.8401 11.00000 0.05 0.31
Q10 1 0.4250 0.8160 0.7993 11.00000 0.05 0.30
Q11 1 0.9313 0.1722 0.9242 11.00000 0.05 0.30
Q12 1 0.8151 0.0582 0.9242 11.00000 0.05 0.30
Q13 1 1.6799 0.4115 -0.0202 11.00000 0.05 0.30
Q14 1 1.8278 0.3414 -0.0202 11.00000 0.05 0.30
Q15 1 1.3401 0.4665 0.9695 11.00000 0.05 0.29
Q16 1 0.7085 0.0989 0.8983 11.00000 0.05 0.29
Q17 1 1.3394 0.0184 0.9347 11.00000 0.05 0.29
Q18 1 0.9347 0.2352 0.9446 11.00000 0.05 0.29
Q19 1 1.5318 0.2855 0.0561 11.00000 0.05 0.28
Q20 1 1.9827 0.3239 -0.0580 11.00000 0.05 0.28

;



_database_code_depnum_ccdc_archive 'CCDC 907000'