# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Akutagawa, Tomoyuki'
_publ_contact_author_email       akuta@tagen.tohoku.ac.jp

_publ_section_title              
;
Structural Phase Transition due to Flexible Supramolecule
of (4-Cyanomethylanilinium)([18]crown-6) in
[Ni(dmit)<sub>2</sub>]<sup>-</sup> Crystal
;
loop_
_publ_author_name
'Qiong Ye.'
T.Akutagawa
'Heng-Yun Ye.'
'Tian Hang.'
'Jia-Zhen Ge.'
;
Ren-Gen Xiong
;
T.Kikuchi
S.Noro
T.Nakamura

# Attachment '- crystal 1.cif'

data_shelxl_
_database_code_depnum_ccdc_archive 'CCDC 815364'
#TrackingRef '- crystal 1.cif'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H33 N2 Ni O6 S10'
_chemical_formula_moiety         'C26 H33 N2 Ni O6 S10'
_chemical_formula_weight         848.86
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,-Y,1/2+Z
4 1/2-X,1/2-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,+Y,1/2-Z
8 1/2+X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   25.379(3)
_cell_length_b                   17.642(4)
_cell_length_c                   16.484(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     7380(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    300
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3512.00
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      300
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  ?
_diffrn_reflns_number            105885
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using reflections with F^2^ > 0.2 sigma(F^2^).
The weighted R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             8457
_reflns_number_gt                5724
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1361
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4938
_refine_ls_number_parameters     439
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
885.2120 1209.9500 332.1070
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.005
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ni(1) Ni 0.04984(3) -0.05150(6) 0.16595(6) 0.0748(3) Uani 1.0 8 d . . .
S(1) S 0.09459(11) 0.03105(18) 0.23276(17) 0.1187(10) Uani 1.0 8 d . . .
S(2) S 0.09518(13) 0.2030(2) 0.2246(3) 0.1533(14) Uani 1.0 8 d . . .
S(3) S 0.05475(14) 0.3509(2) 0.1663(5) 0.238(3) Uani 1.0 8 d . . .
S(4) S 0.01281(10) 0.20559(14) 0.1086(3) 0.1304(12) Uani 1.0 8 d . . .
S(5) S 0.00595(8) 0.03475(13) 0.10345(17) 0.1000(8) Uani 1.0 8 d . . .
S(6) S 0.00487(8) -0.13259(13) 0.09747(18) 0.1010(8) Uani 1.0 8 d . . .
S(7) S 0.00237(9) -0.30422(14) 0.1011(3) 0.1279(11) Uani 1.0 8 d . . .
S(8) S 0.03927(12) -0.45453(18) 0.1581(4) 0.1848(17) Uani 1.0 8 d . . .
S(9) S 0.08420(13) -0.31122(19) 0.2189(3) 0.1424(13) Uani 1.0 8 d . . .
S(10) S 0.09211(10) -0.13938(17) 0.22949(16) 0.1110(10) Uani 1.0 8 d . . .
O(1) O 0.2706(3) -0.0654(3) -0.0936(4) 0.094(2) Uani 1.0 8 d . . .
O(2) O 0.1781(2) 0.0187(3) -0.0783(4) 0.0900(19) Uani 1.0 8 d . . .
O(3) O 0.17710(19) 0.1569(3) 0.0060(4) 0.0835(17) Uani 1.0 8 d . . .
O(4) O 0.2733(3) 0.2339(3) 0.0124(4) 0.0883(19) Uani 1.0 8 d . . .
O(5) O 0.3683(2) 0.1556(4) -0.0168(4) 0.099(2) Uani 1.0 8 d . . .
O(6) O 0.3628(3) 0.0195(4) -0.0986(4) 0.101(3) Uani 1.0 8 d . . .
N(1) N 0.27363(19) 0.0661(3) 0.0079(3) 0.0562(14) Uani 1.0 8 d . . .
N(2) N 0.2361(7) -0.2459(7) 0.2694(8) 0.220(7) Uani 1.0 8 d . . .
C(1) C 0.0712(3) 0.1151(5) 0.1941(6) 0.089(3) Uani 1.0 8 d . . .
C(2) C 0.0541(4) 0.2584(6) 0.1672(9) 0.135(5) Uani 1.0 8 d . . .
C(3) C 0.0330(3) 0.1160(5) 0.1391(6) 0.083(3) Uani 1.0 8 d . . .
C(4) C 0.0266(3) -0.2174(5) 0.1358(6) 0.086(3) Uani 1.0 8 d . . .
C(5) C 0.0417(4) -0.3638(6) 0.1590(9) 0.136(5) Uani 1.0 8 d . . .
C(6) C 0.0647(3) -0.2210(6) 0.1910(6) 0.093(3) Uani 1.0 8 d . . .
C(7) C 0.2228(5) -0.0904(5) -0.1278(6) 0.108(4) Uani 1.0 8 d . . .
C(8) C 0.1782(4) -0.0603(5) -0.0791(6) 0.106(4) Uani 1.0 8 d . . .
C(9) C 0.1305(4) 0.0505(6) -0.0468(7) 0.114(4) Uani 1.0 8 d . . .
C(10) C 0.1347(4) 0.1343(7) -0.0454(7) 0.115(4) Uani 1.0 8 d . . .
C(11) C 0.1816(4) 0.2354(5) 0.0121(6) 0.099(4) Uani 1.0 8 d . . .
C(12) C 0.2294(4) 0.2559(6) 0.0583(6) 0.106(4) Uani 1.0 8 d . . .
C(13) C 0.3209(4) 0.2534(6) 0.0498(7) 0.104(4) Uani 1.0 8 d . . .
C(14) C 0.3636(4) 0.2361(5) -0.0074(8) 0.115(4) Uani 1.0 8 d . . .
C(15) C 0.4071(4) 0.1340(8) -0.0736(9) 0.152(6) Uani 1.0 8 d . . .
C(16) C 0.4115(4) 0.0495(7) -0.0761(9) 0.141(5) Uani 1.0 8 d . . .
C(17) C 0.3639(5) -0.0603(6) -0.1014(7) 0.118(4) Uani 1.0 8 d . . .
C(18) C 0.3149(5) -0.0885(5) -0.1404(6) 0.105(4) Uani 1.0 8 d . . .
C(19) C 0.2742(2) 0.0239(4) 0.0828(4) 0.0516(15) Uani 1.0 8 d . . .
C(20) C 0.2283(3) 0.0050(4) 0.1205(5) 0.072(2) Uani 1.0 8 d . . .
C(21) C 0.2287(4) -0.0411(5) 0.1873(5) 0.094(3) Uani 1.0 8 d . . .
C(22) C 0.2727(5) -0.0678(5) 0.2189(5) 0.095(3) Uani 1.0 8 d . . .
C(23) C 0.3191(5) -0.0497(6) 0.1828(6) 0.109(4) Uani 1.0 8 d . . .
C(24) C 0.3206(3) -0.0027(6) 0.1150(5) 0.092(3) Uani 1.0 8 d . . .
C(25) C 0.2741(6) -0.1183(6) 0.2958(6) 0.165(6) Uani 1.0 8 d . . .
C(26) C 0.2528(6) -0.1902(6) 0.2825(6) 0.124(4) Uani 1.0 8 d . . .
H(1) H 0.2217 -0.1454 -0.1290 0.1291 Uiso 1.0 8 calc R . .
H(2) H 0.2197 -0.0720 -0.1830 0.1291 Uiso 1.0 8 calc R . .
H(3) H 0.1451 -0.0786 -0.1013 0.1275 Uiso 1.0 8 calc R . .
H(4) H 0.1812 -0.0787 -0.0239 0.1274 Uiso 1.0 8 calc R . .
H(5) H 0.1255 0.0330 0.0084 0.1363 Uiso 1.0 8 calc R . .
H(6) H 0.1004 0.0347 -0.0787 0.1363 Uiso 1.0 8 calc R . .
H(7) H 0.1416 0.1518 -0.1001 0.1377 Uiso 1.0 8 calc R . .
H(8) H 0.1020 0.1570 -0.0269 0.1377 Uiso 1.0 8 calc R . .
H(9) H 0.1506 0.2554 0.0391 0.1190 Uiso 1.0 8 calc R . .
H(10) H 0.1836 0.2576 -0.0416 0.1191 Uiso 1.0 8 calc R . .
H(11) H 0.2302 0.3100 0.0691 0.1277 Uiso 1.0 8 calc R . .
H(12) H 0.2295 0.2292 0.1097 0.1277 Uiso 1.0 8 calc R . .
H(13) H 0.3256 0.2248 0.0995 0.1254 Uiso 1.0 8 calc R . .
H(14) H 0.3216 0.3070 0.0630 0.1253 Uiso 1.0 8 calc R . .
H(15) H 0.3565 0.2596 -0.0595 0.1374 Uiso 1.0 8 calc R . .
H(16) H 0.3967 0.2562 0.0130 0.1375 Uiso 1.0 8 calc R . .
H(17) H 0.4408 0.1563 -0.0592 0.1823 Uiso 1.0 8 calc R . .
H(18) H 0.3974 0.1521 -0.1272 0.1824 Uiso 1.0 8 calc R . .
H(19) H 0.4386 0.0338 -0.1141 0.1692 Uiso 1.0 8 calc R . .
H(20) H 0.4211 0.0314 -0.0226 0.1692 Uiso 1.0 8 calc R . .
H(21) H 0.3666 -0.0804 -0.0468 0.1417 Uiso 1.0 8 calc R . .
H(22) H 0.3942 -0.0776 -0.1321 0.1417 Uiso 1.0 8 calc R . .
H(23) H 0.3121 -0.0682 -0.1949 0.1256 Uiso 1.0 8 calc R . .
H(24) H 0.3156 -0.1434 -0.1440 0.1256 Uiso 1.0 8 calc R . .
H(25) H 0.1965 0.0238 0.1008 0.0862 Uiso 1.0 8 calc R . .
H(26) H 0.1970 -0.0549 0.2112 0.1123 Uiso 1.0 8 calc R . .
H(27) H 0.3507 -0.0673 0.2044 0.1307 Uiso 1.0 8 calc R . .
H(28) H 0.3524 0.0102 0.0907 0.1109 Uiso 1.0 8 calc R . .
H(29) H 0.2723 0.0342 -0.0339 0.0674 Uiso 1.0 8 calc R . .
H(30) H 0.3027 0.0941 0.0046 0.0675 Uiso 1.0 8 calc R . .
H(31) H 0.2455 0.0962 0.0069 0.0675 Uiso 1.0 8 calc R . .
H(32) H 0.3102 -0.1224 0.3149 0.1983 Uiso 1.0 8 calc R . .
H(33) H 0.2536 -0.0940 0.3381 0.1984 Uiso 1.0 8 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni(1) 0.0518(5) 0.1059(8) 0.0667(6) 0.0019(5) -0.0053(4) 0.0075(6)
S(1) 0.1112(19) 0.146(3) 0.0989(18) 0.0022(17) -0.0507(15) -0.0169(18)
S(2) 0.119(3) 0.145(3) 0.196(4) -0.005(2) -0.049(3) -0.084(3)
S(3) 0.132(3) 0.107(3) 0.476(9) 0.003(2) -0.083(5) -0.103(4)
S(4) 0.0896(16) 0.0820(15) 0.220(4) 0.0054(12) -0.046(2) -0.0260(19)
S(5) 0.0807(13) 0.0866(14) 0.133(2) -0.0052(11) -0.0461(14) -0.0048(14)
S(6) 0.0704(12) 0.0878(14) 0.145(3) 0.0063(11) -0.0399(13) 0.0150(15)
S(7) 0.0670(12) 0.0911(16) 0.226(4) 0.0012(12) -0.0009(17) 0.027(2)
S(8) 0.111(2) 0.100(2) 0.343(6) 0.0153(17) 0.078(3) 0.087(3)
S(9) 0.120(3) 0.141(3) 0.167(3) 0.0327(19) 0.018(2) 0.091(3)
S(10) 0.0969(16) 0.140(3) 0.0959(17) 0.0125(16) -0.0321(14) 0.0291(17)
O(1) 0.131(5) 0.075(4) 0.076(4) -0.018(4) -0.003(4) -0.011(3)
O(2) 0.088(4) 0.079(4) 0.104(5) -0.022(3) -0.018(4) 0.009(4)
O(3) 0.073(3) 0.091(4) 0.086(4) 0.010(3) -0.014(3) 0.007(3)
O(4) 0.088(4) 0.082(4) 0.095(4) 0.003(3) -0.015(4) -0.010(3)
O(5) 0.068(3) 0.101(4) 0.130(6) -0.020(3) 0.011(4) -0.002(4)
O(6) 0.098(4) 0.092(4) 0.114(5) 0.001(4) 0.036(4) -0.016(4)
N(1) 0.059(3) 0.052(3) 0.058(3) -0.007(3) 0.000(3) 0.001(3)
N(2) 0.39(2) 0.108(8) 0.168(11) -0.038(11) 0.003(13) 0.060(9)
C(1) 0.068(5) 0.107(7) 0.092(6) -0.004(5) -0.003(4) -0.039(5)
C(2) 0.061(5) 0.111(8) 0.232(14) -0.000(5) -0.027(7) -0.059(9)
C(3) 0.053(4) 0.099(6) 0.096(6) -0.008(4) -0.003(4) -0.021(5)
C(4) 0.067(5) 0.070(5) 0.122(7) 0.014(4) 0.004(5) 0.029(5)
C(5) 0.065(5) 0.121(8) 0.222(14) 0.009(6) 0.033(7) 0.064(9)
C(6) 0.074(5) 0.109(7) 0.095(6) 0.028(5) 0.014(5) 0.043(6)
C(7) 0.160(9) 0.069(6) 0.093(7) -0.025(6) -0.004(7) -0.015(5)
C(8) 0.130(8) 0.083(6) 0.106(7) -0.048(6) -0.041(7) 0.015(6)
C(9) 0.070(6) 0.143(9) 0.128(9) -0.019(6) -0.025(6) 0.004(8)
C(10) 0.073(6) 0.158(10) 0.113(8) 0.019(6) -0.032(6) -0.020(8)
C(11) 0.108(7) 0.081(6) 0.108(7) 0.044(5) 0.005(6) 0.004(5)
C(12) 0.124(8) 0.097(7) 0.098(7) 0.012(6) -0.015(6) -0.034(6)
C(13) 0.109(7) 0.084(6) 0.120(9) -0.008(6) -0.029(7) -0.010(6)
C(14) 0.104(7) 0.077(6) 0.162(11) -0.040(5) -0.042(7) 0.014(7)
C(15) 0.095(8) 0.169(12) 0.192(14) -0.054(8) 0.054(9) -0.024(11)
C(16) 0.061(5) 0.161(11) 0.201(14) -0.002(6) 0.044(7) -0.052(11)
C(17) 0.139(9) 0.098(8) 0.117(9) 0.024(7) 0.029(7) -0.021(7)
C(18) 0.163(10) 0.064(5) 0.087(7) 0.014(6) 0.016(7) -0.007(5)
C(19) 0.051(3) 0.052(3) 0.052(4) 0.002(3) -0.005(3) -0.004(3)
C(20) 0.062(4) 0.088(5) 0.066(5) 0.002(4) -0.006(4) 0.015(4)
C(21) 0.106(7) 0.099(6) 0.076(6) -0.022(6) -0.002(5) 0.021(5)
C(22) 0.159(9) 0.066(5) 0.059(5) 0.011(6) -0.018(6) 0.002(4)
C(23) 0.129(8) 0.113(7) 0.085(7) 0.064(7) -0.045(6) -0.008(6)
C(24) 0.068(5) 0.148(8) 0.061(5) 0.023(5) -0.013(4) 0.007(5)
C(25) 0.33(2) 0.087(7) 0.078(7) -0.005(10) -0.074(10) 0.010(6)
C(26) 0.231(14) 0.077(6) 0.063(5) 0.034(8) 0.005(7) 0.022(5)

#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ni(1) S(1) 2.150(4) yes . .
Ni(1) S(5) 2.149(3) yes . .
Ni(1) S(6) 2.150(3) yes . .
Ni(1) S(10) 2.157(3) yes . .
S(1) C(1) 1.720(10) yes . .
S(2) C(1) 1.739(10) yes . .
S(2) C(2) 1.715(12) yes . .
S(3) C(2) 1.633(11) yes . .
S(4) C(2) 1.702(12) yes . .
S(4) C(3) 1.735(9) yes . .
S(5) C(3) 1.695(9) yes . .
S(6) C(4) 1.716(9) yes . .
S(7) C(4) 1.746(9) yes . .
S(7) C(5) 1.734(12) yes . .
S(8) C(5) 1.602(12) yes . .
S(9) C(5) 1.732(12) yes . .
S(9) C(6) 1.730(10) yes . .
S(10) C(6) 1.720(10) yes . .
O(1) C(7) 1.408(13) yes . .
O(1) C(18) 1.422(12) yes . .
O(2) C(8) 1.395(10) yes . .
O(2) C(9) 1.428(11) yes . .
O(3) C(10) 1.426(11) yes . .
O(3) C(11) 1.393(10) yes . .
O(4) C(12) 1.400(12) yes . .
O(4) C(13) 1.400(11) yes . .
O(5) C(14) 1.434(11) yes . .
O(5) C(15) 1.413(14) yes . .
O(6) C(16) 1.394(12) yes . .
O(6) C(17) 1.409(12) yes . .
N(1) C(19) 1.442(8) yes . .
N(2) C(26) 1.091(17) yes . .
C(1) C(3) 1.328(11) yes . .
C(4) C(6) 1.329(12) yes . .
C(7) C(8) 1.486(15) yes . .
C(9) C(10) 1.482(16) yes . .
C(11) C(12) 1.478(14) yes . .
C(13) C(14) 1.468(15) yes . .
C(15) C(16) 1.495(18) yes . .
C(17) C(18) 1.485(16) yes . .
C(19) C(20) 1.361(9) yes . .
C(19) C(24) 1.375(10) yes . .
C(20) C(21) 1.369(11) yes . .
C(21) C(22) 1.318(15) yes . .
C(22) C(23) 1.359(16) yes . .
C(22) C(25) 1.551(13) yes . .
C(23) C(24) 1.392(13) yes . .
C(25) C(26) 1.396(16) yes . .
N(1) H(29) 0.890 no . .
N(1) H(30) 0.890 no . .
N(1) H(31) 0.890 no . .
C(7) H(1) 0.970 no . .
C(7) H(2) 0.970 no . .
C(8) H(3) 0.970 no . .
C(8) H(4) 0.970 no . .
C(9) H(5) 0.970 no . .
C(9) H(6) 0.970 no . .
C(10) H(7) 0.970 no . .
C(10) H(8) 0.970 no . .
C(11) H(9) 0.970 no . .
C(11) H(10) 0.970 no . .
C(12) H(11) 0.970 no . .
C(12) H(12) 0.970 no . .
C(13) H(13) 0.970 no . .
C(13) H(14) 0.970 no . .
C(14) H(15) 0.970 no . .
C(14) H(16) 0.970 no . .
C(15) H(17) 0.970 no . .
C(15) H(18) 0.970 no . .
C(16) H(19) 0.970 no . .
C(16) H(20) 0.970 no . .
C(17) H(21) 0.970 no . .
C(17) H(22) 0.970 no . .
C(18) H(23) 0.970 no . .
C(18) H(24) 0.970 no . .
C(20) H(25) 0.930 no . .
C(21) H(26) 0.930 no . .
C(23) H(27) 0.930 no . .
C(24) H(28) 0.930 no . .
C(25) H(32) 0.970 no . .
C(25) H(33) 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
S(1) Ni(1) S(5) 92.28(11) yes . . .
S(1) Ni(1) S(6) 178.98(12) yes . . .
S(1) Ni(1) S(10) 88.59(12) yes . . .
S(5) Ni(1) S(6) 86.80(10) yes . . .
S(5) Ni(1) S(10) 178.60(10) yes . . .
S(6) Ni(1) S(10) 92.33(11) yes . . .
Ni(1) S(1) C(1) 102.3(3) yes . . .
C(1) S(2) C(2) 97.8(5) yes . . .
C(2) S(4) C(3) 98.7(5) yes . . .
Ni(1) S(5) C(3) 102.9(3) yes . . .
Ni(1) S(6) C(4) 102.5(3) yes . . .
C(4) S(7) C(5) 98.6(5) yes . . .
C(5) S(9) C(6) 99.4(5) yes . . .
Ni(1) S(10) C(6) 102.8(4) yes . . .
C(7) O(1) C(18) 112.0(7) yes . . .
C(8) O(2) C(9) 113.4(7) yes . . .
C(10) O(3) C(11) 112.5(7) yes . . .
C(12) O(4) C(13) 112.4(7) yes . . .
C(14) O(5) C(15) 113.3(8) yes . . .
C(16) O(6) C(17) 111.8(8) yes . . .
S(1) C(1) S(2) 122.7(5) yes . . .
S(1) C(1) C(3) 121.0(7) yes . . .
S(2) C(1) C(3) 116.2(7) yes . . .
S(2) C(2) S(3) 124.6(7) yes . . .
S(2) C(2) S(4) 112.1(6) yes . . .
S(3) C(2) S(4) 123.2(7) yes . . .
S(4) C(3) S(5) 123.4(5) yes . . .
S(4) C(3) C(1) 115.1(7) yes . . .
S(5) C(3) C(1) 121.5(7) yes . . .
S(6) C(4) S(7) 122.1(5) yes . . .
S(6) C(4) C(6) 121.8(7) yes . . .
S(7) C(4) C(6) 116.0(7) yes . . .
S(7) C(5) S(8) 125.3(8) yes . . .
S(7) C(5) S(9) 110.3(6) yes . . .
S(8) C(5) S(9) 124.3(8) yes . . .
S(9) C(6) S(10) 123.8(6) yes . . .
S(9) C(6) C(4) 115.7(7) yes . . .
S(10) C(6) C(4) 120.5(7) yes . . .
O(1) C(7) C(8) 109.2(8) yes . . .
O(2) C(8) C(7) 111.3(8) yes . . .
O(2) C(9) C(10) 109.7(8) yes . . .
O(3) C(10) C(9) 110.0(8) yes . . .
O(3) C(11) C(12) 110.4(8) yes . . .
O(4) C(12) C(11) 107.9(8) yes . . .
O(4) C(13) C(14) 107.8(9) yes . . .
O(5) C(14) C(13) 109.6(8) yes . . .
O(5) C(15) C(16) 109.8(10) yes . . .
O(6) C(16) C(15) 108.7(8) yes . . .
O(6) C(17) C(18) 109.4(8) yes . . .
O(1) C(18) C(17) 109.3(8) yes . . .
N(1) C(19) C(20) 120.6(6) yes . . .
N(1) C(19) C(24) 121.0(6) yes . . .
C(20) C(19) C(24) 118.3(7) yes . . .
C(19) C(20) C(21) 120.4(7) yes . . .
C(20) C(21) C(22) 122.5(9) yes . . .
C(21) C(22) C(23) 118.5(9) yes . . .
C(21) C(22) C(25) 123.2(11) yes . . .
C(23) C(22) C(25) 118.3(11) yes . . .
C(22) C(23) C(24) 121.0(9) yes . . .
C(19) C(24) C(23) 119.3(8) yes . . .
C(22) C(25) C(26) 112.6(9) yes . . .
N(2) C(26) C(25) 177.6(12) yes . . .
C(19) N(1) H(29) 109.688 no . . .
C(19) N(1) H(30) 109.347 no . . .
C(19) N(1) H(31) 109.374 no . . .
H(29) N(1) H(30) 109.478 no . . .
H(29) N(1) H(31) 109.469 no . . .
H(30) N(1) H(31) 109.471 no . . .
O(1) C(7) H(1) 110.330 no . . .
O(1) C(7) H(2) 109.987 no . . .
C(8) C(7) H(1) 110.198 no . . .
C(8) C(7) H(2) 108.927 no . . .
H(1) C(7) H(2) 108.137 no . . .
O(2) C(8) H(3) 109.584 no . . .
O(2) C(8) H(4) 109.042 no . . .
C(7) C(8) H(3) 109.698 no . . .
C(7) C(8) H(4) 108.974 no . . .
H(3) C(8) H(4) 108.168 no . . .
O(2) C(9) H(5) 109.029 no . . .
O(2) C(9) H(6) 110.868 no . . .
C(10) C(9) H(5) 108.217 no . . .
C(10) C(9) H(6) 110.640 no . . .
H(5) C(9) H(6) 108.290 no . . .
O(3) C(10) H(7) 109.029 no . . .
O(3) C(10) H(8) 110.125 no . . .
C(9) C(10) H(7) 108.398 no . . .
C(9) C(10) H(8) 110.820 no . . .
H(7) C(10) H(8) 108.409 no . . .
O(3) C(11) H(9) 109.213 no . . .
O(3) C(11) H(10) 109.828 no . . .
C(12) C(11) H(9) 109.966 no . . .
C(12) C(11) H(10) 109.134 no . . .
H(9) C(11) H(10) 108.249 no . . .
O(4) C(12) H(11) 110.889 no . . .
O(4) C(12) H(12) 109.621 no . . .
C(11) C(12) H(11) 110.571 no . . .
C(11) C(12) H(12) 109.433 no . . .
H(11) C(12) H(12) 108.449 no . . .
O(4) C(13) H(13) 110.472 no . . .
O(4) C(13) H(14) 110.628 no . . .
C(14) C(13) H(13) 110.177 no . . .
C(14) C(13) H(14) 109.514 no . . .
H(13) C(13) H(14) 108.285 no . . .
O(5) C(14) H(15) 109.997 no . . .
O(5) C(14) H(16) 109.150 no . . .
C(13) C(14) H(15) 110.039 no . . .
C(13) C(14) H(16) 109.829 no . . .
H(15) C(14) H(16) 108.228 no . . .
O(5) C(15) H(17) 110.066 no . . .
O(5) C(15) H(18) 109.657 no . . .
C(16) C(15) H(17) 110.179 no . . .
C(16) C(15) H(18) 108.778 no . . .
H(17) C(15) H(18) 108.320 no . . .
O(6) C(16) H(19) 110.398 no . . .
O(6) C(16) H(20) 109.832 no . . .
C(15) C(16) H(19) 110.798 no . . .
C(15) C(16) H(20) 108.796 no . . .
H(19) C(16) H(20) 108.324 no . . .
O(6) C(17) H(21) 109.602 no . . .
O(6) C(17) H(22) 110.246 no . . .
C(18) C(17) H(21) 109.760 no . . .
C(18) C(17) H(22) 109.538 no . . .
H(21) C(17) H(22) 108.251 no . . .
O(1) C(18) H(23) 109.786 no . . .
O(1) C(18) H(24) 109.499 no . . .
C(17) C(18) H(23) 109.778 no . . .
C(17) C(18) H(24) 110.159 no . . .
H(23) C(18) H(24) 108.267 no . . .
C(19) C(20) H(25) 119.660 no . . .
C(21) C(20) H(25) 119.976 no . . .
C(20) C(21) H(26) 119.351 no . . .
C(22) C(21) H(26) 118.188 no . . .
C(22) C(23) H(27) 120.038 no . . .
C(24) C(23) H(27) 118.937 no . . .
C(19) C(24) H(28) 119.673 no . . .
C(23) C(24) H(28) 120.979 no . . .
C(22) C(25) H(32) 109.222 no . . .
C(22) C(25) H(33) 108.651 no . . .
C(26) C(25) H(32) 110.507 no . . .
C(26) C(25) H(33) 107.923 no . . .
H(32) C(25) H(33) 107.772 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S(1) Ni(1) S(5) C(3) 2.20(14) no . . . .
S(5) Ni(1) S(1) C(1) -2.46(14) no . . . .
S(1) Ni(1) S(10) C(6) 179.06(13) no . . . .
S(10) Ni(1) S(1) C(1) 178.63(14) no . . . .
S(5) Ni(1) S(6) C(4) -176.52(13) no . . . .
S(6) Ni(1) S(5) C(3) -177.37(13) no . . . .
S(6) Ni(1) S(10) C(6) -1.36(13) no . . . .
S(10) Ni(1) S(6) C(4) 2.38(13) no . . . .
Ni(1) S(1) C(1) S(2) -178.2(5) no . . . .
Ni(1) S(1) C(1) C(3) 2.4(7) no . . . .
C(1) S(2) C(2) S(3) 179.8(8) no . . . .
C(1) S(2) C(2) S(4) -1.6(8) no . . . .
C(2) S(2) C(1) S(1) -177.7(6) no . . . .
C(2) S(2) C(1) C(3) 1.7(8) no . . . .
C(2) S(4) C(3) S(5) 179.0(6) no . . . .
C(2) S(4) C(3) C(1) -0.0(7) no . . . .
C(3) S(4) C(2) S(2) 1.2(8) no . . . .
C(3) S(4) C(2) S(3) 179.8(8) no . . . .
Ni(1) S(5) C(3) S(4) 179.6(5) no . . . .
Ni(1) S(5) C(3) C(1) -1.4(7) no . . . .
Ni(1) S(6) C(4) S(7) 179.8(5) no . . . .
Ni(1) S(6) C(4) C(6) -3.5(7) no . . . .
C(4) S(7) C(5) S(8) 179.0(8) no . . . .
C(4) S(7) C(5) S(9) -0.8(7) no . . . .
C(5) S(7) C(4) S(6) 177.2(7) no . . . .
C(5) S(7) C(4) C(6) 0.3(8) no . . . .
C(5) S(9) C(6) S(10) 179.9(7) no . . . .
C(5) S(9) C(6) C(4) -0.7(8) no . . . .
C(6) S(9) C(5) S(7) 0.9(8) no . . . .
C(6) S(9) C(5) S(8) -178.9(8) no . . . .
Ni(1) S(10) C(6) S(9) 178.9(5) no . . . .
Ni(1) S(10) C(6) C(4) -0.4(7) no . . . .
C(7) O(1) C(18) C(17) 179.8(6) no . . . .
C(18) O(1) C(7) C(8) -176.4(6) no . . . .
C(8) O(2) C(9) C(10) 177.9(7) no . . . .
C(9) O(2) C(8) C(7) 168.0(7) no . . . .
C(10) O(3) C(11) C(12) -173.7(7) no . . . .
C(11) O(3) C(10) C(9) -177.7(7) no . . . .
C(12) O(4) C(13) C(14) -173.4(6) no . . . .
C(13) O(4) C(12) C(11) 177.9(6) no . . . .
C(14) O(5) C(15) C(16) 176.7(8) no . . . .
C(15) O(5) C(14) C(13) 177.4(8) no . . . .
C(16) O(6) C(17) C(18) -169.3(8) no . . . .
C(17) O(6) C(16) C(15) -179.4(8) no . . . .
S(1) C(1) C(3) S(4) 178.3(5) no . . . .
S(1) C(1) C(3) S(5) -0.8(11) no . . . .
S(2) C(1) C(3) S(4) -1.1(9) no . . . .
S(2) C(1) C(3) S(5) 179.8(5) no . . . .
S(6) C(4) C(6) S(9) -176.6(5) no . . . .
S(6) C(4) C(6) S(10) 2.7(11) no . . . .
S(7) C(4) C(6) S(9) 0.3(10) no . . . .
S(7) C(4) C(6) S(10) 179.6(5) no . . . .
O(1) C(7) C(8) O(2) 60.4(10) no . . . .
O(2) C(9) C(10) O(3) -61.1(10) no . . . .
O(3) C(11) C(12) O(4) 66.4(9) no . . . .
O(4) C(13) C(14) O(5) -69.0(10) no . . . .
O(5) C(15) C(16) O(6) 59.8(13) no . . . .
O(6) C(17) C(18) O(1) -61.1(10) no . . . .
N(1) C(19) C(20) C(21) 173.7(5) no . . . .
N(1) C(19) C(24) C(23) -173.4(6) no . . . .
C(20) C(19) C(24) C(23) 2.2(11) no . . . .
C(24) C(19) C(20) C(21) -1.9(10) no . . . .
C(19) C(20) C(21) C(22) 1.5(12) no . . . .
C(20) C(21) C(22) C(23) -1.3(13) no . . . .
C(20) C(21) C(22) C(25) 178.3(7) no . . . .
C(21) C(22) C(23) C(24) 1.6(13) no . . . .
C(21) C(22) C(25) C(26) 68.8(13) no . . . .
C(23) C(22) C(25) C(26) -111.5(12) no . . . .
C(25) C(22) C(23) C(24) -178.0(8) no . . . .
C(22) C(23) C(24) C(19) -2.1(14) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O(1) O(2) 2.790(9) no . .
O(1) O(6) 2.780(9) no . .
O(2) O(3) 2.805(8) no . .
O(3) O(4) 2.796(8) no . .
O(4) O(5) 2.821(8) no . .
O(5) O(6) 2.757(9) no . .
N(2) C(22) 3.380(15) no . .
C(12) C(14) 3.591(14) no . .
C(19) C(22) 2.766(10) no . .
C(20) C(23) 2.702(13) no . .
C(21) C(24) 2.705(12) no . .
C(21) C(26) 3.123(14) no . .
C(23) C(26) 3.418(15) no . .
S(3) S(8) 3.458(5) no . 1_565
S(8) S(3) 3.458(5) no . 1_545
O(1) N(1) 2.862(8) no . .
O(1) C(19) 3.309(8) no . .
O(2) N(1) 2.933(8) no . .
O(2) C(20) 3.525(9) no . .
O(3) N(1) 2.927(7) no . .
O(3) C(20) 3.526(9) no . .
O(4) N(1) 2.962(7) no . .
O(5) N(1) 2.903(8) no . .
O(6) N(1) 2.980(8) no . .
O(6) C(25) 3.337(14) no . 3_554
N(1) O(1) 2.862(8) no . .
N(1) O(2) 2.933(8) no . .
N(1) O(3) 2.927(7) no . .
N(1) O(4) 2.962(7) no . .
N(1) O(5) 2.903(8) no . .
N(1) O(6) 2.980(8) no . .
N(1) C(8) 3.592(11) no . .
N(1) C(13) 3.582(11) no . .
N(2) C(7) 3.508(16) no . 4_545
N(2) C(12) 3.588(17) no . 2_545
N(2) C(18) 3.525(16) no . 4_545
C(7) N(2) 3.508(16) no . 4_544
C(8) N(1) 3.592(11) no . .
C(12) N(2) 3.588(17) no . 2_555
C(13) N(1) 3.582(11) no . .
C(18) N(2) 3.525(16) no . 4_544
C(19) O(1) 3.309(8) no . .
C(20) O(2) 3.525(9) no . .
C(20) O(3) 3.526(9) no . .
C(25) O(6) 3.337(14) no . 3_555
O(1) H(3) 3.1956 no . .
O(1) H(4) 2.5534 no . .
O(1) H(21) 2.5687 no . .
O(1) H(22) 3.2081 no . .
O(2) H(1) 3.2098 no . .
O(2) H(2) 2.5802 no . .
O(2) H(7) 2.5489 no . .
O(2) H(8) 3.2235 no . .
O(3) H(5) 2.5482 no . .
O(3) H(6) 3.2231 no . .
O(3) H(11) 3.1921 no . .
O(3) H(12) 2.5148 no . .
O(4) H(9) 3.1670 no . .
O(4) H(10) 2.4788 no . .
O(4) H(15) 2.4651 no . .
O(4) H(16) 3.1558 no . .
O(5) H(13) 2.5181 no . .
O(5) H(14) 3.2040 no . .
O(5) H(19) 3.2208 no . .
O(5) H(20) 2.5705 no . .
O(6) H(17) 3.1875 no . .
O(6) H(18) 2.5422 no . .
O(6) H(23) 2.5639 no . .
O(6) H(24) 3.2020 no . .
N(1) H(25) 2.5947 no . .
N(1) H(28) 2.6141 no . .
N(2) H(32) 2.9731 no . .
N(2) H(33) 2.9435 no . .
C(7) H(23) 2.5510 no . .
C(7) H(24) 2.5474 no . .
C(8) H(5) 2.5636 no . .
C(8) H(6) 2.5894 no . .
C(9) H(3) 2.4768 no . .
C(9) H(4) 2.6455 no . .
C(10) H(9) 2.5812 no . .
C(10) H(10) 2.5050 no . .
C(11) H(7) 2.5738 no . .
C(11) H(8) 2.5312 no . .
C(12) H(13) 2.5915 no . .
C(12) H(14) 2.5065 no . .
C(13) H(11) 2.5305 no . .
C(13) H(12) 2.5572 no . .
C(14) H(17) 2.5592 no . .
C(14) H(18) 2.6130 no . .
C(15) H(15) 2.5710 no . .
C(15) H(16) 2.5999 no . .
C(16) H(21) 2.6051 no . .
C(16) H(22) 2.4638 no . .
C(17) H(19) 2.5292 no . .
C(17) H(20) 2.5332 no . .
C(18) H(1) 2.5760 no . .
C(18) H(2) 2.5327 no . .
C(19) H(26) 3.2021 no . .
C(19) H(27) 3.2214 no . .
C(20) H(28) 3.1902 no . .
C(20) H(29) 2.8271 no . .
C(20) H(30) 3.1130 no . .
C(20) H(31) 2.5076 no . .
C(21) H(27) 3.1425 no . .
C(21) H(32) 3.2791 no . .
C(21) H(33) 2.7295 no . .
C(22) H(25) 3.1840 no . .
C(22) H(28) 3.2335 no . .
C(23) H(26) 3.1373 no . .
C(23) H(32) 2.5377 no . .
C(23) H(33) 3.1513 no . .
C(24) H(25) 3.1921 no . .
C(24) H(29) 2.8190 no . .
C(24) H(30) 2.5361 no . .
C(24) H(31) 3.1388 no . .
C(25) H(26) 2.6512 no . .
C(25) H(27) 2.6189 no . .
C(26) H(26) 3.0131 no . .
C(26) H(27) 3.5402 no . .
H(1) H(3) 2.3169 no . .
H(1) H(4) 2.3318 no . .
H(1) H(23) 2.8800 no . .
H(1) H(24) 2.3968 no . .
H(2) H(3) 2.3256 no . .
H(2) H(4) 2.8011 no . .
H(2) H(23) 2.3537 no . .
H(2) H(24) 2.8150 no . .
H(3) H(5) 2.7188 no . .
H(3) H(6) 2.3288 no . .
H(4) H(5) 2.4826 no . .
H(4) H(6) 3.0053 no . .
H(5) H(7) 2.7861 no . .
H(5) H(8) 2.3408 no . .
H(6) H(7) 2.3430 no . .
H(6) H(8) 2.3207 no . .
H(7) H(9) 2.9414 no . .
H(7) H(10) 2.3551 no . .
H(8) H(9) 2.3910 no . .
H(8) H(10) 2.7385 no . .
H(9) H(11) 2.2913 no . .
H(9) H(12) 2.3632 no . .
H(10) H(11) 2.3624 no . .
H(10) H(12) 2.7984 no . .
H(11) H(13) 2.8933 no . .
H(11) H(14) 2.3225 no . .
H(12) H(13) 2.4447 no . .
H(12) H(14) 2.8160 no . .
H(13) H(15) 2.8043 no . .
H(13) H(16) 2.3646 no . .
H(14) H(15) 2.3590 no . .
H(14) H(16) 2.2610 no . .
H(15) H(17) 2.8097 no . .
H(15) H(18) 2.4316 no . .
H(16) H(17) 2.4046 no . .
H(16) H(18) 2.9519 no . .
H(17) H(19) 2.3425 no . .
H(17) H(20) 2.3381 no . .
H(18) H(19) 2.3441 no . .
H(18) H(20) 2.8049 no . .
H(19) H(21) 2.9377 no . .
H(19) H(22) 2.2841 no . .
H(20) H(21) 2.4423 no . .
H(20) H(22) 2.7240 no . .
H(21) H(23) 2.8142 no . .
H(21) H(24) 2.3396 no . .
H(22) H(23) 2.3338 no . .
H(22) H(24) 2.3171 no . .
H(25) H(26) 2.2900 no . .
H(25) H(29) 2.9441 no . .
H(25) H(30) 3.3644 no . .
H(25) H(31) 2.3609 no . .
H(26) H(32) 3.5481 no . .
H(26) H(33) 2.6297 no . .
H(27) H(28) 2.3209 no . .
H(27) H(32) 2.3066 no . .
H(27) H(33) 3.3388 no . .
H(28) H(29) 2.9202 no . .
H(28) H(30) 2.4071 no . .
H(28) H(31) 3.4021 no . .
Ni(1) H(5) 3.5574 no . .
S(1) H(2) 3.5397 no . 3_555
S(1) H(3) 3.1356 no . 3_555
S(1) H(6) 3.3199 no . 3_555
S(1) H(25) 3.3820 no . .
S(1) H(26) 3.0295 no . .
S(2) H(9) 3.4916 no . .
S(2) H(18) 3.5415 no . 4_555
S(3) H(17) 3.3903 no . 6_455
S(3) H(27) 2.8695 no . 2_555
S(4) H(8) 3.2930 no . .
S(4) H(17) 3.1533 no . 6_455
S(5) H(5) 3.4157 no . .
S(5) H(6) 2.9912 no . 5_555
S(6) H(6) 3.1957 no . 5_555
S(6) H(8) 2.9826 no . 5_555
S(6) H(16) 3.4689 no . 2_545
S(7) H(16) 3.1325 no . 2_545
S(7) H(17) 3.0911 no . 2_545
S(7) H(22) 3.4846 no . 6_445
S(8) H(19) 3.0019 no . 6_445
S(8) H(20) 3.1535 no . 2_545
S(8) H(27) 3.5131 no . 2_545
S(8) H(28) 3.0292 no . 2_545
S(9) H(13) 3.0856 no . 2_545
S(9) H(22) 3.1906 no . 4_545
S(9) H(24) 3.4955 no . 4_545
S(10) H(7) 3.0849 no . 3_555
S(10) H(26) 3.0647 no . .
O(1) H(10) 3.4404 no . 2_545
O(1) H(11) 3.4681 no . 2_545
O(1) H(29) 2.0153 no . .
O(1) H(30) 3.3471 no . .
O(1) H(31) 3.3590 no . .
O(1) H(33) 3.0592 no . 3_554
O(2) H(25) 2.9914 no . .
O(2) H(26) 3.5595 no . 3_554
O(2) H(29) 2.5172 no . .
O(2) H(31) 2.6022 no . .
O(2) H(33) 2.7088 no . 3_554
O(3) H(25) 2.8630 no . .
O(3) H(29) 3.3099 no . .
O(3) H(30) 3.3754 no . .
O(3) H(31) 2.0393 no . .
O(3) H(33) 3.5583 no . 3_554
O(4) H(1) 3.1601 no . 2_555
O(4) H(4) 3.5515 no . 2_555
O(4) H(30) 2.5812 no . .
O(4) H(31) 2.5312 no . .
O(5) H(28) 3.1426 no . .
O(5) H(29) 3.2543 no . .
O(5) H(30) 2.0169 no . .
O(5) H(31) 3.3102 no . .
O(5) H(32) 3.1961 no . 3_554
O(6) H(27) 3.3701 no . 3_554
O(6) H(28) 3.1354 no . .
O(6) H(29) 2.5448 no . .
O(6) H(30) 2.6360 no . .
O(6) H(32) 2.6669 no . 3_554
O(6) H(33) 3.2387 no . 3_554
N(1) H(4) 3.5075 no . .
N(1) H(12) 3.5140 no . .
N(1) H(13) 3.4436 no . .
N(1) H(32) 3.4593 no . 3_554
N(1) H(33) 2.8865 no . 3_554
N(2) H(1) 2.7633 no . 4_545
N(2) H(2) 3.4920 no . 4_545
N(2) H(10) 3.3954 no . 3_555
N(2) H(11) 3.5493 no . 2_545
N(2) H(12) 2.8066 no . 2_545
N(2) H(13) 3.2497 no . 2_545
N(2) H(23) 3.5495 no . 4_545
N(2) H(24) 2.7533 no . 4_545
C(2) H(9) 3.2347 no . .
C(3) H(5) 3.5080 no . .
C(3) H(8) 3.3275 no . .
C(4) H(16) 2.8476 no . 2_545
C(5) H(16) 3.5669 no . 2_545
C(6) H(13) 3.3079 no . 2_545
C(6) H(16) 3.1188 no . 2_545
C(7) H(15) 3.5110 no . 2_545
C(7) H(29) 2.9677 no . .
C(7) H(33) 3.3920 no . 3_554
C(8) H(14) 3.3124 no . 2_545
C(8) H(15) 3.3131 no . 2_545
C(8) H(25) 3.3496 no . .
C(8) H(29) 3.0086 no . .
C(8) H(31) 3.5438 no . .
C(8) H(33) 3.5970 no . 3_554
C(9) H(25) 2.9917 no . .
C(9) H(31) 3.1540 no . .
C(10) H(25) 3.4736 no . .
C(10) H(31) 3.0171 no . .
C(11) H(24) 3.3468 no . 2_555
C(11) H(31) 2.9430 no . .
C(12) H(30) 3.5204 no . .
C(12) H(31) 2.9698 no . .
C(13) H(4) 3.2012 no . 2_555
C(13) H(30) 2.9437 no . .
C(13) H(31) 3.4424 no . .
C(14) H(4) 3.4695 no . 2_555
C(14) H(30) 2.9511 no . .
C(15) H(30) 3.0294 no . .
C(15) H(32) 3.0776 no . 3_554
C(16) H(28) 3.2075 no . .
C(16) H(30) 3.1635 no . .
C(16) H(32) 3.3899 no . 3_554
C(17) H(10) 3.5701 no . 2_545
C(17) H(28) 3.4153 no . .
C(17) H(29) 3.0692 no . .
C(17) H(30) 3.5895 no . .
C(18) H(10) 3.1663 no . 2_545
C(18) H(29) 2.9894 no . .
C(18) H(33) 3.5922 no . 3_554
C(19) H(4) 3.4546 no . .
C(20) H(2) 3.4552 no . 3_555
C(20) H(4) 3.0449 no . .
C(20) H(5) 3.2335 no . .
C(21) H(2) 2.9347 no . 3_555
C(21) H(11) 3.4325 no . 2_545
C(21) H(23) 3.4597 no . 3_555
C(22) H(2) 3.2412 no . 3_555
C(22) H(11) 3.2799 no . 2_545
C(22) H(23) 2.9615 no . 3_555
C(23) H(11) 3.3470 no . 2_545
C(23) H(23) 2.9034 no . 3_555
C(24) H(20) 3.4654 no . .
C(24) H(21) 3.2182 no . .
C(24) H(23) 3.3811 no . 3_555
C(25) H(18) 3.4279 no . 3_555
C(25) H(23) 3.4326 no . 3_555
C(25) H(29) 3.1752 no . 3_555
C(25) H(30) 3.5427 no . 3_555
C(25) H(31) 3.5754 no . 3_555
C(26) H(1) 3.3115 no . 4_545
C(26) H(7) 3.4876 no . 3_555
C(26) H(10) 3.5917 no . 3_555
C(26) H(11) 3.5438 no . 2_545
C(26) H(12) 3.2146 no . 2_545
H(1) O(4) 3.1601 no . 2_545
H(1) N(2) 2.7633 no . 4_544
H(1) C(26) 3.3115 no . 4_544
H(1) H(10) 3.2848 no . 2_545
H(1) H(11) 3.5754 no . 2_545
H(1) H(14) 3.4538 no . 2_545
H(1) H(15) 2.8399 no . 2_545
H(2) S(1) 3.5397 no . 3_554
H(2) N(2) 3.4920 no . 4_544
H(2) C(20) 3.4552 no . 3_554
H(2) C(21) 2.9347 no . 3_554
H(2) C(22) 3.2412 no . 3_554
H(2) H(26) 2.8961 no . 3_554
H(2) H(29) 3.3677 no . .
H(2) H(33) 3.0721 no . 3_554
H(3) S(1) 3.1356 no . 3_554
H(3) H(14) 3.4820 no . 2_545
H(3) H(15) 2.9368 no . 2_545
H(4) O(4) 3.5515 no . 2_545
H(4) N(1) 3.5075 no . .
H(4) C(13) 3.2012 no . 2_545
H(4) C(14) 3.4695 no . 2_545
H(4) C(19) 3.4546 no . .
H(4) C(20) 3.0449 no . .
H(4) H(11) 3.3562 no . 2_545
H(4) H(14) 2.4746 no . 2_545
H(4) H(15) 3.0662 no . 2_545
H(4) H(16) 3.5719 no . 2_545
H(4) H(25) 2.7660 no . .
H(4) H(29) 3.0570 no . .
H(4) H(31) 3.5277 no . .
H(5) Ni(1) 3.5574 no . .
H(5) S(5) 3.4157 no . .
H(5) C(3) 3.5080 no . .
H(5) C(20) 3.2335 no . .
H(5) H(25) 2.3647 no . .
H(5) H(31) 3.2428 no . .
H(6) S(1) 3.3199 no . 3_554
H(6) S(5) 2.9912 no . 5_555
H(6) S(6) 3.1957 no . 5_555
H(7) S(10) 3.0849 no . 3_554
H(7) C(26) 3.4876 no . 3_554
H(7) H(31) 3.3204 no . .
H(7) H(33) 3.1883 no . 3_554
H(8) S(4) 3.2930 no . .
H(8) S(6) 2.9826 no . 5_555
H(8) C(3) 3.3275 no . .
H(9) S(2) 3.4916 no . .
H(9) C(2) 3.2347 no . .
H(9) H(21) 3.2532 no . 2_555
H(10) O(1) 3.4404 no . 2_555
H(10) N(2) 3.3954 no . 3_554
H(10) C(17) 3.5701 no . 2_555
H(10) C(18) 3.1663 no . 2_555
H(10) C(26) 3.5917 no . 3_554
H(10) H(1) 3.2848 no . 2_555
H(10) H(21) 3.1305 no . 2_555
H(10) H(24) 2.4290 no . 2_555
H(10) H(31) 3.3476 no . .
H(11) O(1) 3.4681 no . 2_555
H(11) N(2) 3.5493 no . 2_555
H(11) C(21) 3.4325 no . 2_555
H(11) C(22) 3.2799 no . 2_555
H(11) C(23) 3.3470 no . 2_555
H(11) C(26) 3.5438 no . 2_555
H(11) H(1) 3.5754 no . 2_555
H(11) H(4) 3.3562 no . 2_555
H(12) N(1) 3.5140 no . .
H(12) N(2) 2.8066 no . 2_555
H(12) C(26) 3.2146 no . 2_555
H(12) H(30) 3.4838 no . .
H(12) H(31) 2.9225 no . .
H(13) S(9) 3.0856 no . 2_555
H(13) N(1) 3.4436 no . .
H(13) N(2) 3.2497 no . 2_555
H(13) C(6) 3.3079 no . 2_555
H(13) H(30) 2.8467 no . .
H(13) H(31) 3.4070 no . .
H(14) C(8) 3.3124 no . 2_555
H(14) H(1) 3.4538 no . 2_555
H(14) H(3) 3.4820 no . 2_555
H(14) H(4) 2.4746 no . 2_555
H(14) H(26) 3.4829 no . 2_555
H(15) C(7) 3.5110 no . 2_555
H(15) C(8) 3.3131 no . 2_555
H(15) H(1) 2.8399 no . 2_555
H(15) H(3) 2.9368 no . 2_555
H(15) H(4) 3.0662 no . 2_555
H(15) H(30) 3.3917 no . .
H(15) H(32) 3.3953 no . 3_554
H(16) S(6) 3.4689 no . 2_555
H(16) S(7) 3.1325 no . 2_555
H(16) C(4) 2.8476 no . 2_555
H(16) C(5) 3.5669 no . 2_555
H(16) C(6) 3.1188 no . 2_555
H(16) H(4) 3.5719 no . 2_555
H(17) S(3) 3.3903 no . 6_555
H(17) S(4) 3.1533 no . 6_555
H(17) S(7) 3.0911 no . 2_555
H(18) S(2) 3.5415 no . 4_554
H(18) C(25) 3.4279 no . 3_554
H(18) H(27) 3.3692 no . 3_554
H(18) H(30) 3.3957 no . .
H(18) H(32) 2.4667 no . 3_554
H(19) S(8) 3.0019 no . 6_545
H(20) S(8) 3.1535 no . 2_555
H(20) C(24) 3.4654 no . .
H(20) H(28) 2.5812 no . .
H(20) H(30) 3.2325 no . .
H(21) C(24) 3.2182 no . .
H(21) H(9) 3.2532 no . 2_545
H(21) H(10) 3.1305 no . 2_545
H(21) H(28) 2.7972 no . .
H(21) H(29) 3.1395 no . .
H(21) H(30) 3.5807 no . .
H(22) S(7) 3.4846 no . 6_545
H(22) S(9) 3.1906 no . 4_544
H(23) N(2) 3.5495 no . 4_544
H(23) C(21) 3.4597 no . 3_554
H(23) C(22) 2.9615 no . 3_554
H(23) C(23) 2.9034 no . 3_554
H(23) C(24) 3.3811 no . 3_554
H(23) C(25) 3.4326 no . 3_554
H(23) H(27) 3.0724 no . 3_554
H(23) H(29) 3.3656 no . .
H(23) H(32) 3.3669 no . 3_554
H(23) H(33) 3.2681 no . 3_554
H(24) S(9) 3.4955 no . 4_544
H(24) N(2) 2.7533 no . 4_544
H(24) C(11) 3.3468 no . 2_545
H(24) H(10) 2.4290 no . 2_545
H(25) S(1) 3.3820 no . .
H(25) O(2) 2.9914 no . .
H(25) O(3) 2.8630 no . .
H(25) C(8) 3.3496 no . .
H(25) C(9) 2.9917 no . .
H(25) C(10) 3.4736 no . .
H(25) H(4) 2.7660 no . .
H(25) H(5) 2.3647 no . .
H(26) S(1) 3.0295 no . .
H(26) S(10) 3.0647 no . .
H(26) O(2) 3.5595 no . 3_555
H(26) H(2) 2.8961 no . 3_555
H(26) H(14) 3.4829 no . 2_545
H(27) S(3) 2.8695 no . 2_545
H(27) S(8) 3.5131 no . 2_555
H(27) O(6) 3.3701 no . 3_555
H(27) H(18) 3.3692 no . 3_555
H(27) H(23) 3.0724 no . 3_555
H(28) S(8) 3.0292 no . 2_555
H(28) O(5) 3.1426 no . .
H(28) O(6) 3.1354 no . .
H(28) C(16) 3.2075 no . .
H(28) C(17) 3.4153 no . .
H(28) H(20) 2.5812 no . .
H(28) H(21) 2.7972 no . .
H(29) O(1) 2.0153 no . .
H(29) O(2) 2.5172 no . .
H(29) O(3) 3.3099 no . .
H(29) O(5) 3.2543 no . .
H(29) O(6) 2.5448 no . .
H(29) C(7) 2.9677 no . .
H(29) C(8) 3.0086 no . .
H(29) C(17) 3.0692 no . .
H(29) C(18) 2.9894 no . .
H(29) C(25) 3.1752 no . 3_554
H(29) H(2) 3.3677 no . .
H(29) H(4) 3.0570 no . .
H(29) H(21) 3.1395 no . .
H(29) H(23) 3.3656 no . .
H(29) H(32) 3.0908 no . 3_554
H(29) H(33) 2.4056 no . 3_554
H(30) O(1) 3.3471 no . .
H(30) O(3) 3.3754 no . .
H(30) O(4) 2.5812 no . .
H(30) O(5) 2.0169 no . .
H(30) O(6) 2.6360 no . .
H(30) C(12) 3.5204 no . .
H(30) C(13) 2.9437 no . .
H(30) C(14) 2.9511 no . .
H(30) C(15) 3.0294 no . .
H(30) C(16) 3.1635 no . .
H(30) C(17) 3.5895 no . .
H(30) C(25) 3.5427 no . 3_554
H(30) H(12) 3.4838 no . .
H(30) H(13) 2.8467 no . .
H(30) H(15) 3.3917 no . .
H(30) H(18) 3.3957 no . .
H(30) H(20) 3.2325 no . .
H(30) H(21) 3.5807 no . .
H(30) H(32) 3.1719 no . 3_554
H(30) H(33) 3.0137 no . 3_554
H(31) O(1) 3.3590 no . .
H(31) O(2) 2.6022 no . .
H(31) O(3) 2.0393 no . .
H(31) O(4) 2.5312 no . .
H(31) O(5) 3.3102 no . .
H(31) C(8) 3.5438 no . .
H(31) C(9) 3.1540 no . .
H(31) C(10) 3.0171 no . .
H(31) C(11) 2.9430 no . .
H(31) C(12) 2.9698 no . .
H(31) C(13) 3.4424 no . .
H(31) C(25) 3.5754 no . 3_554
H(31) H(4) 3.5277 no . .
H(31) H(5) 3.2428 no . .
H(31) H(7) 3.3204 no . .
H(31) H(10) 3.3476 no . .
H(31) H(12) 2.9225 no . .
H(31) H(13) 3.4070 no . .
H(31) H(32) 3.5947 no . 3_554
H(31) H(33) 2.7901 no . 3_554
H(32) O(5) 3.1961 no . 3_555
H(32) O(6) 2.6669 no . 3_555
H(32) N(1) 3.4593 no . 3_555
H(32) C(15) 3.0776 no . 3_555
H(32) C(16) 3.3899 no . 3_555
H(32) H(15) 3.3953 no . 3_555
H(32) H(18) 2.4667 no . 3_555
H(32) H(23) 3.3669 no . 3_555
H(32) H(29) 3.0908 no . 3_555
H(32) H(30) 3.1719 no . 3_555
H(32) H(31) 3.5947 no . 3_555
H(33) O(1) 3.0592 no . 3_555
H(33) O(2) 2.7088 no . 3_555
H(33) O(3) 3.5583 no . 3_555
H(33) O(6) 3.2387 no . 3_555
H(33) N(1) 2.8865 no . 3_555
H(33) C(7) 3.3920 no . 3_555
H(33) C(8) 3.5970 no . 3_555
H(33) C(18) 3.5922 no . 3_555
H(33) H(2) 3.0721 no . 3_555
H(33) H(7) 3.1883 no . 3_555
H(33) H(23) 3.2681 no . 3_555
H(33) H(29) 2.4056 no . 3_555
H(33) H(30) 3.0137 no . 3_555
H(33) H(31) 2.7901 no . 3_555

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N(1) H(29) O(1) . . . 2.862(8) 0.890 2.015 158.5 no
N(1) H(29) O(2) . . . 2.933(8) 0.890 2.517 109.2 no
N(1) H(29) O(6) . . . 2.980(8) 0.890 2.545 110.8 no
N(1) H(30) O(4) . . . 2.962(7) 0.890 2.581 106.7 no
N(1) H(30) O(5) . . . 2.903(8) 0.890 2.017 173.4 no
N(1) H(31) O(2) . . . 2.933(8) 0.890 2.602 102.9 no
N(1) H(31) O(3) . . . 2.927(7) 0.890 2.039 174.9 no
N(1) H(31) O(4) . . . 2.962(7) 0.890 2.531 110.4 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================
# End of CIF
#==============================================================================
#===END

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 815365'
#TrackingRef '- crystal 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H31 N2 Ni O6 S10'
_chemical_formula_weight         846.84

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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   16.075(3)
_cell_length_b                   25.415(4)
_cell_length_c                   35.366(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14448(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6992.00
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_type   none

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            122762
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.48
_reflns_number_total             32341
_reflns_number_gt                18764
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of 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^)+(0.0529P)^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   0.608(12)
_refine_ls_number_reflns         32341
_refine_ls_number_parameters     1623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

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 0.18922(5) 0.05135(3) 0.147591(19) 0.02587(17) Uani 1 1 d . . .
Ni2 Ni -0.14754(5) -0.04492(3) 0.100739(19) 0.02690(18) Uani 1 1 d . . .
Ni3 Ni 0.34371(5) -0.05878(3) 0.14808(2) 0.02638(18) Uani 1 1 d . . .
Ni4 Ni -0.32436(5) 0.04716(3) 0.098879(19) 0.02607(18) Uani 1 1 d . . .
S1 S 0.39632(10) -0.00742(6) 0.19082(4) 0.0303(4) Uani 1 1 d . . .
S2 S -0.31128(14) 0.03978(8) 0.30030(4) 0.0543(5) Uani 1 1 d . . .
S3 S 0.28978(10) -0.11054(6) 0.10584(4) 0.0298(4) Uani 1 1 d . . .
S4 S 0.13751(10) -0.00160(6) 0.10583(4) 0.0281(3) Uani 1 1 d . . .
S5 S 0.29803(11) -0.10738(6) 0.01978(4) 0.0318(4) Uani 1 1 d . . .
S6 S 0.24457(10) 0.10217(6) 0.10490(4) 0.0299(4) Uani 1 1 d . . .
S7 S 0.13589(11) 0.00350(6) 0.02033(4) 0.0320(4) Uani 1 1 d . . .
S8 S 0.22827(11) 0.10171(6) 0.01928(4) 0.0320(4) Uani 1 1 d . . .
S9 S -0.24488(10) 0.08541(6) 0.14040(4) 0.0312(4) Uani 1 1 d . . .
S10 S -0.40254(10) 0.00663(6) 0.05835(4) 0.0306(4) Uani 1 1 d . . .
S11 S -0.39953(10) 0.00476(6) -0.02749(4) 0.0311(4) Uani 1 1 d . . .
S12 S 0.38902(10) -0.00863(6) 0.02048(4) 0.0306(4) Uani 1 1 d . . .
S13 S 0.39364(10) -0.00543(6) 0.10620(4) 0.0276(3) Uani 1 1 d . . .
S14 S -0.22069(10) -0.08243(6) 0.05642(4) 0.0309(4) Uani 1 1 d . . .
S15 S 0.14246(10) 0.00340(6) 0.27593(4) 0.0294(4) Uani 1 1 d . . .
S16 S -0.25376(10) 0.08767(6) 0.05547(4) 0.0303(4) Uani 1 1 d . . .
S17 S -0.20752(11) -0.07360(6) -0.02972(4) 0.0337(4) Uani 1 1 d . . .
S18 S -0.33473(11) 0.04020(7) -0.10268(4) 0.0398(4) Uani 1 1 d . . .
S19 S 0.18767(10) 0.05319(6) 0.34953(4) 0.0355(4) Uani 1 1 d . . .
S20 S 0.32268(11) -0.05549(7) 0.34963(4) 0.0400(4) Uani 1 1 d . . .
S21 S 0.38199(11) -0.00943(6) 0.27663(4) 0.0319(4) Uani 1 1 d . . .
S22 S 0.28735(10) -0.10695(6) 0.27554(4) 0.0322(4) Uani 1 1 d . . .
S23 S 0.23703(10) 0.10563(6) 0.18954(4) 0.0305(4) Uani 1 1 d . . .
S24 S 0.23338(10) 0.10214(6) 0.27548(4) 0.0298(4) Uani 1 1 d . . .
S25 S 0.17410(13) 0.05301(7) -0.05399(4) 0.0454(5) Uani 1 1 d . . .
S26 S -0.07079(10) -0.00661(6) 0.14286(4) 0.0307(4) Uani 1 1 d . . .
S27 S -0.07059(10) -0.00256(7) 0.06082(4) 0.0314(4) Uani 1 1 d . . .
S28 S -0.22231(10) -0.08582(6) 0.14283(4) 0.0317(4) Uani 1 1 d . . .
S29 S -0.24815(11) 0.08066(7) 0.22649(4) 0.0399(4) Uani 1 1 d . . .
S30 S 0.34519(13) -0.05702(7) -0.05373(4) 0.0458(5) Uani 1 1 d . . .
S31 S -0.38932(11) 0.00915(7) 0.22691(4) 0.0363(4) Uani 1 1 d . . .
S32 S -0.26471(10) 0.08099(6) -0.03068(4) 0.0322(4) Uani 1 1 d . . .
S33 S -0.06676(11) -0.01584(6) 0.22805(4) 0.0347(4) Uani 1 1 d . . .
S34 S -0.20752(12) -0.08767(7) 0.22896(4) 0.0404(4) Uani 1 1 d . . .
S35 S -0.07219(10) 0.00202(6) -0.02469(4) 0.0315(4) Uani 1 1 d . . .
S36 S -0.13548(12) -0.02899(6) -0.10077(4) 0.0391(4) Uani 1 1 d . . .
S37 S -0.12790(14) -0.05521(7) 0.30209(4) 0.0537(5) Uani 1 1 d . . .
S38 S 0.13721(10) -0.00092(6) 0.18987(4) 0.0286(4) Uani 1 1 d . . .
S39 S 0.29063(10) -0.11145(6) 0.18953(4) 0.0307(4) Uani 1 1 d . . .
S40 S -0.39699(10) 0.00636(6) 0.14139(4) 0.0309(4) Uani 1 1 d . . .
O1 O 0.5077(3) 0.25866(16) 0.24447(11) 0.0322(10) Uani 1 1 d . . .
O2 O 0.5138(3) 0.16945(16) 0.19779(11) 0.0328(10) Uani 1 1 d . . .
O3 O 0.4334(3) 0.17895(17) 0.12762(11) 0.0360(11) Uani 1 1 d . . .
O4 O 0.4189(3) 0.27889(16) 0.09275(10) 0.0328(10) Uani 1 1 d . . .
O5 O 0.4106(3) 0.36470(15) 0.13985(10) 0.0312(10) Uani 1 1 d . . .
O6 O 0.4891(3) 0.36000(16) 0.21031(10) 0.0299(10) Uani 1 1 d . . .
O7 O 0.5812(3) -0.17158(15) 0.10886(10) 0.0295(10) Uani 1 1 d . . .
O8 O 0.5947(3) -0.26187(15) 0.15301(10) 0.0305(10) Uani 1 1 d . . .
O9 O 0.4826(3) 0.12734(16) -0.05135(10) 0.0318(10) Uani 1 1 d . . .
O10 O 0.6111(3) -0.35780(16) 0.11497(10) 0.0309(10) Uani 1 1 d . . .
O11 O 0.5342(3) -0.37001(16) 0.04539(10) 0.0299(10) Uani 1 1 d . . .
O12 O 0.4977(3) -0.17954(15) 0.03923(10) 0.0287(10) Uani 1 1 d . . .
O13 O -0.0013(3) 0.13109(16) 0.29761(10) 0.0300(10) Uani 1 1 d . . .
O14 O -0.0915(3) 0.12769(16) 0.36446(10) 0.0336(10) Uani 1 1 d . . .
O15 O -0.1012(3) 0.21951(17) 0.40783(10) 0.0332(10) Uani 1 1 d . . .
O16 O -0.0974(3) 0.31546(16) 0.36755(11) 0.0327(10) Uani 1 1 d . . .
O17 O -0.0046(3) 0.32365(16) 0.29935(10) 0.0300(10) Uani 1 1 d . . .
O18 O 0.0124(3) 0.22878(16) 0.25733(10) 0.0304(10) Uani 1 1 d . . .
O19 O 0.4149(3) 0.23183(16) -0.15888(10) 0.0324(10) Uani 1 1 d . . .
O20 O 0.3987(3) 0.13771(16) -0.11952(10) 0.0313(10) Uani 1 1 d . . .
O21 O 0.4387(3) 0.32368(16) -0.11637(10) 0.0325(10) Uani 1 1 d . . .
O22 O 0.5208(3) 0.31760(17) -0.04651(10) 0.0336(10) Uani 1 1 d . . .
O23 O 0.5012(3) -0.27792(16) 0.00125(10) 0.0289(10) Uani 1 1 d . . .
O24 O 0.5170(3) 0.22118(16) -0.00783(10) 0.0315(10) Uani 1 1 d . . .
N1 N 0.0188(3) 0.27861(19) 0.09410(12) 0.0287(12) Uani 1 1 d . . .
H113 H -0.0215 0.2666 0.1090 0.034 Uiso 1 1 calc R . .
H114 H 0.0232 0.2580 0.0739 0.034 Uiso 1 1 calc R . .
H115 H 0.0068 0.3113 0.0868 0.034 Uiso 1 1 calc R . .
N2 N 0.2674(4) 0.2473(3) 0.25489(17) 0.064(2) Uani 1 1 d . . .
N3 N -0.0033(3) 0.72560(18) 0.15725(12) 0.0274(11) Uani 1 1 d . . .
H116 H 0.0400 0.7261 0.1416 0.033 Uiso 1 1 calc R . .
H117 H -0.0031 0.6958 0.1704 0.033 Uiso 1 1 calc R . .
H118 H 0.0000 0.7528 0.1730 0.033 Uiso 1 1 calc R . .
N4 N -0.2567(4) 0.7868(3) -0.00108(15) 0.0534(17) Uani 1 1 d . . .
N5 N 0.4974(3) 0.72679(19) 0.08655(12) 0.0275(11) Uani 1 1 d . . .
H119 H 0.4828 0.7321 0.0626 0.033 Uiso 1 1 calc R . .
H120 H 0.5302 0.6987 0.0880 0.033 Uiso 1 1 calc R . .
H121 H 0.5245 0.7549 0.0951 0.033 Uiso 1 1 calc R . .
N6 N 0.2133(4) 0.7649(3) 0.24012(16) 0.0542(18) Uani 1 1 d . . .
N7 N 0.7765(4) 0.2197(3) -0.00066(15) 0.0524(17) Uani 1 1 d . . .
N8 N 0.5220(3) 0.27245(18) 0.15821(12) 0.0277(12) Uani 1 1 d . . .
H125 H 0.4791 0.2655 0.1431 0.033 Uiso 1 1 calc R . .
H126 H 0.5161 0.3045 0.1680 0.033 Uiso 1 1 calc R . .
H127 H 0.5238 0.2489 0.1768 0.033 Uiso 1 1 calc R . .
C1 C -0.3526(4) 0.0289(2) 0.18227(15) 0.0298(14) Uani 1 1 d . . .
C2 C 0.1683(4) 0.0285(2) 0.23134(14) 0.0244(13) Uani 1 1 d . . .
C3 C -0.2972(4) 0.0616(2) 0.01457(15) 0.0291(14) Uani 1 1 d . . .
C4 C 0.1874(4) 0.0538(2) 0.30324(15) 0.0273(14) Uani 1 1 d . . .
C5 C 0.5260(4) -0.3701(2) 0.00489(15) 0.0290(14) Uani 1 1 d . . .
H17 H 0.5077 -0.4043 -0.0038 0.035 Uiso 1 1 calc R . .
H18 H 0.5792 -0.3623 -0.0068 0.035 Uiso 1 1 calc R . .
C6 C 0.2901(4) 0.2564(3) 0.22486(18) 0.0358(16) Uani 1 1 d . . .
C7 C 0.4629(4) -0.3286(2) -0.00563(16) 0.0326(15) Uani 1 1 d . . .
H19 H 0.4476 -0.3319 -0.0321 0.039 Uiso 1 1 calc R . .
H20 H 0.4132 -0.3325 0.0096 0.039 Uiso 1 1 calc R . .
C8 C 0.3165(4) 0.2678(3) 0.18573(15) 0.0321(15) Uani 1 1 d . . .
C9 C 0.2164(4) 0.7322(3) 0.21741(17) 0.0360(16) Uani 1 1 d . . .
C10 C 0.2100(4) 0.0759(2) 0.23141(14) 0.0261(14) Uani 1 1 d . . .
C11 C 0.2390(4) 0.2732(2) 0.16039(14) 0.0266(14) Uani 1 1 d . . .
C12 C 0.1944(4) 0.3195(2) 0.15797(16) 0.0308(14) Uani 1 1 d . . .
H1 H 0.2118 0.3490 0.1714 0.037 Uiso 1 1 calc R . .
C13 C 0.1230(4) 0.3220(2) 0.13532(16) 0.0317(15) Uani 1 1 d . . .
H2 H 0.0922 0.3529 0.1340 0.038 Uiso 1 1 calc R . .
C14 C 0.4507(4) -0.2351(2) -0.01072(17) 0.0355(16) Uani 1 1 d . . .
H21 H 0.3972 -0.2365 0.0019 0.043 Uiso 1 1 calc R . .
H22 H 0.4413 -0.2372 -0.0378 0.043 Uiso 1 1 calc R . .
C15 C 0.2243(4) 0.6906(3) 0.18925(16) 0.0379(16) Uani 1 1 d . . .
C17 C 0.0988(4) 0.2785(2) 0.11509(14) 0.0225(13) Uani 1 1 d . . .
C19 C 0.4943(4) -0.1847(2) -0.00113(15) 0.0302(15) Uani 1 1 d . . .
H23 H 0.5501 -0.1849 -0.0115 0.036 Uiso 1 1 calc R . .
H24 H 0.4644 -0.1551 -0.0120 0.036 Uiso 1 1 calc R . .
C20 C 0.5447(4) -0.1335(2) 0.04986(16) 0.0329(15) Uani 1 1 d . . .
H25 H 0.5214 -0.1027 0.0377 0.039 Uiso 1 1 calc R . .
H26 H 0.6020 -0.1373 0.0416 0.039 Uiso 1 1 calc R . .
C21 C 0.1440(4) 0.2329(2) 0.11633(16) 0.0310(15) Uani 1 1 d . . .
H3 H 0.1279 0.2040 0.1020 0.037 Uiso 1 1 calc R . .
C22 C -0.3162(4) 0.0431(2) 0.25371(16) 0.0368(15) Uani 1 1 d . . .
C23 C 0.3209(4) -0.0804(2) 0.06434(15) 0.0265(14) Uani 1 1 d . . .
C24 C 0.3604(4) -0.0353(2) 0.23203(15) 0.0280(14) Uani 1 1 d . . .
C25 C 0.3169(4) -0.0814(2) 0.23165(15) 0.0253(13) Uani 1 1 d . . .
C26 C -0.1103(4) -0.0322(2) 0.18413(15) 0.0272(14) Uani 1 1 d . . .
C27 C 0.1800(4) 0.0521(2) -0.00754(16) 0.0319(15) Uani 1 1 d . . .
C28 C 0.1663(4) 0.0289(2) 0.06407(14) 0.0243(13) Uani 1 1 d . . .
C29 C 0.2144(4) 0.2301(2) 0.13937(15) 0.0305(14) Uani 1 1 d . . .
H4 H 0.2449 0.1991 0.1406 0.037 Uiso 1 1 calc R . .
C30 C -0.1346(4) -0.0528(2) 0.25533(16) 0.0378(16) Uani 1 1 d . . .
C31 C -0.3334(4) 0.0417(2) -0.05624(16) 0.0326(15) Uani 1 1 d . . .
C32 C -0.1389(4) -0.0334(2) -0.05410(16) 0.0306(14) Uani 1 1 d . . .
C33 C -0.1759(4) -0.0555(2) 0.01604(15) 0.0278(14) Uani 1 1 d . . .
C34 C 0.3436(4) -0.0580(2) -0.00720(16) 0.0320(15) Uani 1 1 d . . .
C35 C 0.3310(4) -0.0579(3) 0.30337(17) 0.0379(17) Uani 1 1 d . . .
C36 C 0.2089(4) 0.0747(2) 0.06384(15) 0.0255(14) Uani 1 1 d . . .
C37 C 0.3635(4) -0.0348(2) 0.06469(14) 0.0241(13) Uani 1 1 d . . .
C38 C -0.1121(4) -0.0217(2) 0.01799(15) 0.0265(13) Uani 1 1 d . . .
C39 C -0.2877(4) 0.0627(2) 0.18179(15) 0.0277(14) Uani 1 1 d . . .
C40 C -0.1757(4) -0.0664(3) 0.18415(16) 0.0329(15) Uani 1 1 d . . .
C41 C -0.3613(4) 0.0276(2) 0.01584(15) 0.0303(15) Uani 1 1 d . . .
C42 C 0.6428(4) 0.2232(2) 0.13291(15) 0.0256(13) Uani 1 1 d . . .
H5 H 0.6257 0.1936 0.1463 0.031 Uiso 1 1 calc R . .
C43 C 0.7125(4) 0.2208(2) 0.10908(15) 0.0296(14) Uani 1 1 d . . .
H6 H 0.7410 0.1892 0.1062 0.036 Uiso 1 1 calc R . .
C44 C 0.7388(4) 0.2646(2) 0.09001(14) 0.0260(13) Uani 1 1 d . . .
C45 C 0.6970(4) 0.3119(2) 0.09416(16) 0.0306(14) Uani 1 1 d . . .
H7 H 0.7159 0.3418 0.0816 0.037 Uiso 1 1 calc R . .
C46 C 0.6263(4) 0.3149(2) 0.11723(16) 0.0306(14) Uani 1 1 d . . .
H8 H 0.5975 0.3465 0.1198 0.037 Uiso 1 1 calc R . .
C47 C 0.6000(4) 0.2700(2) 0.13617(15) 0.0250(13) Uani 1 1 d . . .
C48 C 0.8176(4) 0.2605(3) 0.06449(16) 0.0342(15) Uani 1 1 d . . .
C49 C 0.7944(4) 0.2372(3) 0.02769(17) 0.0347(16) Uani 1 1 d . . .
C50 C 0.5123(5) 0.1659(3) 0.23800(17) 0.0409(17) Uani 1 1 d . . .
H27 H 0.5402 0.1340 0.2461 0.049 Uiso 1 1 calc R . .
H28 H 0.4552 0.1645 0.2468 0.049 Uiso 1 1 calc R . .
C51 C 0.5551(5) 0.2129(3) 0.25459(18) 0.0424(17) Uani 1 1 d . . .
H29 H 0.5582 0.2096 0.2819 0.051 Uiso 1 1 calc R . .
H30 H 0.6112 0.2156 0.2447 0.051 Uiso 1 1 calc R . .
C52 C 0.5451(4) 0.3054(2) 0.25936(16) 0.0359(16) Uani 1 1 d . . .
H31 H 0.5997 0.3105 0.2482 0.043 Uiso 1 1 calc R . .
H32 H 0.5519 0.3021 0.2865 0.043 Uiso 1 1 calc R . .
C53 C 0.4903(4) 0.3519(3) 0.25046(15) 0.0359(16) Uani 1 1 d . . .
H33 H 0.4343 0.3453 0.2595 0.043 Uiso 1 1 calc R . .
H34 H 0.5115 0.3830 0.2630 0.043 Uiso 1 1 calc R . .
C54 C 0.4335(4) 0.4015(3) 0.20072(16) 0.0375(16) Uani 1 1 d . . .
H35 H 0.4488 0.4332 0.2143 0.045 Uiso 1 1 calc R . .
H36 H 0.3772 0.3920 0.2080 0.045 Uiso 1 1 calc R . .
C55 C 0.4368(4) 0.4117(2) 0.15896(16) 0.0350(15) Uani 1 1 d . . .
H37 H 0.4004 0.4407 0.1524 0.042 Uiso 1 1 calc R . .
H38 H 0.4930 0.4208 0.1515 0.042 Uiso 1 1 calc R . .
C56 C 0.4063(4) 0.3725(2) 0.10020(15) 0.0343(15) Uani 1 1 d . . .
H39 H 0.4615 0.3786 0.0900 0.041 Uiso 1 1 calc R . .
H40 H 0.3720 0.4029 0.0945 0.041 Uiso 1 1 calc R . .
C57 C 0.3691(4) 0.3240(2) 0.08302(16) 0.0351(16) Uani 1 1 d . . .
H41 H 0.3129 0.3192 0.0923 0.042 Uiso 1 1 calc R . .
H42 H 0.3668 0.3277 0.0557 0.042 Uiso 1 1 calc R . .
C58 C 0.4412(4) 0.1857(3) 0.08787(16) 0.0382(17) Uani 1 1 d . . .
H43 H 0.4229 0.1540 0.0750 0.046 Uiso 1 1 calc R . .
H44 H 0.4991 0.1917 0.0814 0.046 Uiso 1 1 calc R . .
C59 C 0.3896(4) 0.2314(3) 0.07531(16) 0.0385(17) Uani 1 1 d . . .
H45 H 0.3927 0.2348 0.0480 0.046 Uiso 1 1 calc R . .
H46 H 0.3320 0.2255 0.0822 0.046 Uiso 1 1 calc R . .
C60 C 0.4672(4) 0.1272(3) 0.18126(18) 0.0395(17) Uani 1 1 d . . .
H47 H 0.4098 0.1291 0.1896 0.047 Uiso 1 1 calc R . .
H48 H 0.4900 0.0938 0.1895 0.047 Uiso 1 1 calc R . .
C61 C 0.4703(4) 0.1303(2) 0.13938(18) 0.0408(17) Uani 1 1 d . . .
H49 H 0.5276 0.1286 0.1308 0.049 Uiso 1 1 calc R . .
H50 H 0.4402 0.1009 0.1284 0.049 Uiso 1 1 calc R . .
C62 C 0.5421(4) -0.1270(2) 0.09185(16) 0.0348(15) Uani 1 1 d . . .
H51 H 0.5710 -0.0951 0.0991 0.042 Uiso 1 1 calc R . .
H52 H 0.4849 -0.1244 0.1003 0.042 Uiso 1 1 calc R . .
C63 C 0.5795(4) -0.1689(2) 0.14891(16) 0.0328(15) Uani 1 1 d . . .
H53 H 0.5225 -0.1715 0.1578 0.039 Uiso 1 1 calc R . .
H54 H 0.6017 -0.1353 0.1572 0.039 Uiso 1 1 calc R . .
C64 C 0.6297(4) -0.2122(2) 0.16522(15) 0.0306(15) Uani 1 1 d . . .
H55 H 0.6869 -0.2093 0.1568 0.037 Uiso 1 1 calc R . .
H56 H 0.6290 -0.2101 0.1926 0.037 Uiso 1 1 calc R . .
C65 C 0.6402(4) -0.3062(2) 0.16893(16) 0.0331(15) Uani 1 1 d . . .
H57 H 0.6366 -0.3054 0.1963 0.040 Uiso 1 1 calc R . .
H58 H 0.6984 -0.3039 0.1619 0.040 Uiso 1 1 calc R . .
C66 C 0.6042(4) -0.3560(2) 0.15451(15) 0.0344(15) Uani 1 1 d . . .
H59 H 0.6333 -0.3857 0.1655 0.041 Uiso 1 1 calc R . .
H60 H 0.5461 -0.3582 0.1617 0.041 Uiso 1 1 calc R . .
C67 C 0.5940(4) -0.4092(2) 0.10029(16) 0.0330(15) Uani 1 1 d . . .
H61 H 0.5396 -0.4209 0.1086 0.040 Uiso 1 1 calc R . .
H62 H 0.6353 -0.4340 0.1094 0.040 Uiso 1 1 calc R . .
C68 C 0.5966(4) -0.4063(2) 0.05758(16) 0.0333(15) Uani 1 1 d . . .
H63 H 0.6510 -0.3945 0.0493 0.040 Uiso 1 1 calc R . .
H64 H 0.5861 -0.4408 0.0468 0.040 Uiso 1 1 calc R . .
C69 C -0.0999(4) 0.1251(3) 0.40481(16) 0.0359(16) Uani 1 1 d . . .
H65 H -0.0454 0.1246 0.4166 0.043 Uiso 1 1 calc R . .
H66 H -0.1294 0.0934 0.4120 0.043 Uiso 1 1 calc R . .
C70 C -0.1473(4) 0.1725(3) 0.41754(16) 0.0363(16) Uani 1 1 d . . .
H67 H -0.2014 0.1733 0.4054 0.044 Uiso 1 1 calc R . .
H68 H -0.1557 0.1711 0.4447 0.044 Uiso 1 1 calc R . .
C71 C -0.1427(4) 0.2660(2) 0.42094(16) 0.0343(15) Uani 1 1 d . . .
H69 H -0.1456 0.2657 0.4483 0.041 Uiso 1 1 calc R . .
H70 H -0.1989 0.2670 0.4111 0.041 Uiso 1 1 calc R . .
C72 C -0.0951(4) 0.3136(2) 0.40776(16) 0.0344(15) Uani 1 1 d . . .
H71 H -0.1199 0.3452 0.4182 0.041 Uiso 1 1 calc R . .
H72 H -0.0379 0.3115 0.4164 0.041 Uiso 1 1 calc R . .
C73 C -0.0680(4) 0.3646(2) 0.35301(17) 0.0361(15) Uani 1 1 d . . .
H73 H -0.0128 0.3717 0.3628 0.043 Uiso 1 1 calc R . .
H74 H -0.1046 0.3928 0.3611 0.043 Uiso 1 1 calc R . .
C74 C -0.0655(4) 0.3623(3) 0.31083(17) 0.0374(16) Uani 1 1 d . . .
H75 H -0.1199 0.3527 0.3011 0.045 Uiso 1 1 calc R . .
H76 H -0.0508 0.3965 0.3007 0.045 Uiso 1 1 calc R . .
C75 C 0.0012(4) 0.3212(3) 0.25883(17) 0.0381(16) Uani 1 1 d . . .
H77 H 0.0244 0.3538 0.2492 0.046 Uiso 1 1 calc R . .
H78 H -0.0538 0.3167 0.2480 0.046 Uiso 1 1 calc R . .
C76 C 0.0553(4) 0.2763(2) 0.24801(16) 0.0342(15) Uani 1 1 d . . .
H79 H 0.0670 0.2775 0.2211 0.041 Uiso 1 1 calc R . .
H80 H 0.1076 0.2782 0.2616 0.041 Uiso 1 1 calc R . .
C77 C 0.0612(4) 0.1833(2) 0.24934(16) 0.0328(15) Uani 1 1 d . . .
H81 H 0.1107 0.1832 0.2650 0.039 Uiso 1 1 calc R . .
H82 H 0.0784 0.1836 0.2231 0.039 Uiso 1 1 calc R . .
C78 C 0.0096(4) 0.1349(2) 0.25732(15) 0.0317(15) Uani 1 1 d . . .
H83 H -0.0441 0.1377 0.2449 0.038 Uiso 1 1 calc R . .
H84 H 0.0376 0.1038 0.2478 0.038 Uiso 1 1 calc R . .
C79 C -0.0508(4) 0.0864(2) 0.30724(16) 0.0343(15) Uani 1 1 d . . .
H85 H -0.0271 0.0549 0.2961 0.041 Uiso 1 1 calc R . .
H86 H -0.1067 0.0907 0.2974 0.041 Uiso 1 1 calc R . .
C80 C -0.0536(4) 0.0810(2) 0.34947(17) 0.0322(14) Uani 1 1 d . . .
H87 H -0.0859 0.0502 0.3565 0.039 Uiso 1 1 calc R . .
H88 H 0.0022 0.0770 0.3595 0.039 Uiso 1 1 calc R . .
C81 C 0.3931(4) 0.1382(2) -0.15970(15) 0.0335(15) Uani 1 1 d . . .
H89 H 0.3569 0.1102 -0.1683 0.040 Uiso 1 1 calc R . .
H90 H 0.4477 0.1330 -0.1708 0.040 Uiso 1 1 calc R . .
C82 C 0.3585(4) 0.1908(2) -0.17117(16) 0.0333(15) Uani 1 1 d . . .
H91 H 0.3520 0.1922 -0.1984 0.040 Uiso 1 1 calc R . .
H92 H 0.3043 0.1960 -0.1597 0.040 Uiso 1 1 calc R . .
C83 C 0.4201(4) 0.0864(2) -0.10516(16) 0.0340(15) Uani 1 1 d . . .
H93 H 0.4745 0.0760 -0.1145 0.041 Uiso 1 1 calc R . .
H94 H 0.3797 0.0606 -0.1136 0.041 Uiso 1 1 calc R . .
C84 C 0.4210(4) 0.0892(2) -0.06280(16) 0.0359(16) Uani 1 1 d . . .
H95 H 0.3666 0.0995 -0.0535 0.043 Uiso 1 1 calc R . .
H96 H 0.4344 0.0550 -0.0523 0.043 Uiso 1 1 calc R . .
C85 C 0.4911(4) 0.1292(3) -0.01113(15) 0.0371(16) Uani 1 1 d . . .
H97 H 0.5092 0.0953 -0.0017 0.044 Uiso 1 1 calc R . .
H98 H 0.4380 0.1376 0.0004 0.044 Uiso 1 1 calc R . .
C86 C 0.5541(4) 0.1707(3) -0.00115(17) 0.0361(16) Uani 1 1 d . . .
H99 H 0.5701 0.1674 0.0252 0.043 Uiso 1 1 calc R . .
H100 H 0.6035 0.1665 -0.0166 0.043 Uiso 1 1 calc R . .
C87 C 0.3897(4) 0.2830(2) -0.17253(16) 0.0364(16) Uani 1 1 d . . .
H101 H 0.3326 0.2900 -0.1652 0.044 Uiso 1 1 calc R . .
H102 H 0.3928 0.2839 -0.1999 0.044 Uiso 1 1 calc R . .
C88 C 0.4459(4) 0.3243(3) -0.15617(16) 0.0387(16) Uani 1 1 d . . .
H103 H 0.5030 0.3174 -0.1635 0.046 Uiso 1 1 calc R . .
H104 H 0.4304 0.3587 -0.1658 0.046 Uiso 1 1 calc R . .
C89 C 0.2936(4) 0.7017(2) 0.16095(14) 0.0273(14) Uani 1 1 d . . .
C90 C 0.3177(4) 0.7528(2) 0.15133(16) 0.0308(14) Uani 1 1 d . . .
H9 H 0.2905 0.7815 0.1620 0.037 Uiso 1 1 calc R . .
C91 C 0.3829(4) 0.7610(3) 0.12563(16) 0.0330(15) Uani 1 1 d . . .
H10 H 0.3996 0.7950 0.1194 0.040 Uiso 1 1 calc R . .
C92 C 0.4220(3) 0.7181(2) 0.10966(14) 0.0221(13) Uani 1 1 d . . .
C93 C 0.3959(4) 0.6681(2) 0.11648(16) 0.0309(15) Uani 1 1 d . . .
H11 H 0.4205 0.6397 0.1041 0.037 Uiso 1 1 calc R . .
C94 C 0.3304(4) 0.6598(2) 0.14278(16) 0.0320(15) Uani 1 1 d . . .
H12 H 0.3123 0.6257 0.1478 0.038 Uiso 1 1 calc R . .
C95 C -0.1135(4) 0.7787(2) 0.12763(16) 0.0295(14) Uani 1 1 d . . .
H13 H -0.0898 0.8087 0.1382 0.035 Uiso 1 1 calc R . .
C96 C -0.1830(4) 0.7826(2) 0.10361(15) 0.0283(13) Uani 1 1 d . . .
H14 H -0.2049 0.8154 0.0976 0.034 Uiso 1 1 calc R . .
C97 C -0.2189(3) 0.7374(2) 0.08894(15) 0.0247(13) Uani 1 1 d . . .
C98 C -0.1863(4) 0.6886(2) 0.09783(17) 0.0350(15) Uani 1 1 d . . .
H15 H -0.2113 0.6584 0.0884 0.042 Uiso 1 1 calc R . .
C99 C -0.1155(4) 0.6845(3) 0.12113(16) 0.0322(15) Uani 1 1 d . . .
H16 H -0.0928 0.6518 0.1268 0.039 Uiso 1 1 calc R . .
C100 C -0.0810(4) 0.7293(2) 0.13519(16) 0.0274(14) Uani 1 1 d . . .
C101 C -0.2968(4) 0.7422(3) 0.06355(15) 0.0325(15) Uani 1 1 d . . .
C102 C -0.2738(4) 0.7673(3) 0.02686(17) 0.0344(15) Uani 1 1 d . . .
C103 C 0.4797(4) 0.3688(2) -0.09974(17) 0.0376(16) Uani 1 1 d . . .
H105 H 0.4518 0.4009 -0.1075 0.045 Uiso 1 1 calc R . .
H106 H 0.5370 0.3705 -0.1083 0.045 Uiso 1 1 calc R . .
C104 C 0.4774(5) 0.3639(3) -0.05793(18) 0.0415(17) Uani 1 1 d . . .
H107 H 0.5031 0.3946 -0.0465 0.050 Uiso 1 1 calc R . .
H108 H 0.4202 0.3622 -0.0494 0.050 Uiso 1 1 calc R . .
C105 C 0.5246(4) 0.3141(3) -0.00608(16) 0.0367(16) Uani 1 1 d . . .
H109 H 0.4689 0.3142 0.0045 0.044 Uiso 1 1 calc R . .
H110 H 0.5549 0.3439 0.0042 0.044 Uiso 1 1 calc R . .
C106 C 0.5680(4) 0.2640(3) 0.00361(17) 0.0389(17) Uani 1 1 d . . .
H111 H 0.6212 0.2624 -0.0093 0.047 Uiso 1 1 calc R . .
H112 H 0.5780 0.2623 0.0306 0.047 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0282(4) 0.0294(4) 0.0200(3) -0.0011(3) -0.0013(3) -0.0024(3)
Ni2 0.0302(4) 0.0286(4) 0.0220(4) 0.0003(3) 0.0000(3) -0.0005(4)
Ni3 0.0278(4) 0.0294(4) 0.0219(3) 0.0000(3) 0.0012(3) -0.0022(3)
Ni4 0.0297(5) 0.0278(4) 0.0208(4) 0.0005(3) -0.0007(3) -0.0016(3)
S1 0.0332(10) 0.0333(9) 0.0243(7) 0.0033(7) 0.0006(7) -0.0063(7)
S2 0.0804(15) 0.0618(13) 0.0206(8) -0.0054(8) -0.0023(9) -0.0173(12)
S3 0.0309(9) 0.0317(8) 0.0266(7) 0.0007(7) 0.0006(7) -0.0059(7)
S4 0.0323(9) 0.0316(8) 0.0203(7) 0.0012(6) -0.0014(6) -0.0050(7)
S5 0.0394(10) 0.0315(9) 0.0244(7) -0.0028(7) -0.0037(7) -0.0053(8)
S6 0.0365(10) 0.0285(8) 0.0245(7) -0.0020(7) -0.0007(7) -0.0061(7)
S7 0.0442(11) 0.0343(9) 0.0174(6) -0.0001(7) -0.0003(7) -0.0070(8)
S8 0.0421(10) 0.0317(9) 0.0221(7) 0.0026(7) -0.0001(7) -0.0054(8)
S9 0.0336(10) 0.0361(9) 0.0240(7) -0.0004(7) -0.0014(7) -0.0080(7)
S10 0.0355(10) 0.0347(9) 0.0217(7) 0.0015(7) -0.0003(7) -0.0089(8)
S11 0.0341(10) 0.0361(9) 0.0230(7) -0.0021(7) -0.0019(7) -0.0018(7)
S12 0.0401(10) 0.0300(9) 0.0218(7) 0.0010(7) 0.0002(7) -0.0047(7)
S13 0.0305(9) 0.0305(8) 0.0217(7) -0.0034(7) 0.0002(6) -0.0037(7)
S14 0.0340(10) 0.0328(9) 0.0260(7) 0.0012(7) -0.0007(7) -0.0028(7)
S15 0.0349(10) 0.0328(9) 0.0206(7) -0.0006(7) -0.0005(7) -0.0002(7)
S16 0.0338(10) 0.0336(9) 0.0234(7) -0.0005(7) -0.0008(7) -0.0050(7)
S17 0.0390(10) 0.0370(9) 0.0252(7) -0.0020(7) -0.0076(7) 0.0011(8)
S18 0.0510(11) 0.0474(10) 0.0210(7) 0.0010(7) -0.0007(8) 0.0033(9)
S19 0.0435(10) 0.0413(9) 0.0216(7) -0.0028(7) -0.0029(7) 0.0081(8)
S20 0.0548(12) 0.0443(10) 0.0209(7) 0.0038(8) 0.0020(8) 0.0139(9)
S21 0.0386(10) 0.0348(9) 0.0224(7) -0.0022(7) -0.0019(7) 0.0010(8)
S22 0.0375(10) 0.0328(9) 0.0261(7) 0.0027(7) 0.0063(7) 0.0024(8)
S23 0.0343(10) 0.0341(9) 0.0230(7) 0.0003(7) -0.0030(7) -0.0047(7)
S24 0.0347(10) 0.0318(8) 0.0228(7) -0.0030(7) -0.0048(7) 0.0022(7)
S25 0.0754(14) 0.0425(10) 0.0182(7) 0.0026(7) -0.0004(8) -0.0110(10)
S26 0.0347(10) 0.0366(9) 0.0208(7) 0.0020(7) -0.0001(7) -0.0097(7)
S27 0.0366(10) 0.0372(9) 0.0205(7) 0.0008(7) -0.0030(7) -0.0092(8)
S28 0.0333(10) 0.0330(8) 0.0288(8) 0.0004(7) 0.0008(7) -0.0063(7)
S29 0.0453(11) 0.0490(11) 0.0253(8) -0.0053(8) -0.0054(8) -0.0097(9)
S30 0.0737(14) 0.0420(10) 0.0218(7) -0.0023(7) -0.0053(8) -0.0074(10)
S31 0.0465(11) 0.0411(10) 0.0212(7) 0.0010(7) 0.0010(7) -0.0047(8)
S32 0.0362(10) 0.0382(9) 0.0222(7) 0.0023(7) 0.0012(7) -0.0016(8)
S33 0.0470(11) 0.0367(9) 0.0206(7) -0.0007(7) -0.0002(7) -0.0058(8)
S34 0.0486(12) 0.0438(10) 0.0290(8) 0.0027(8) 0.0098(8) -0.0102(9)
S35 0.0377(10) 0.0352(9) 0.0218(7) 0.0020(7) 0.0006(7) -0.0011(8)
S36 0.0609(12) 0.0352(9) 0.0213(7) -0.0011(7) -0.0046(8) 0.0074(8)
S37 0.0943(17) 0.0434(11) 0.0236(8) 0.0031(8) 0.0081(9) -0.0109(11)
S38 0.0319(9) 0.0341(9) 0.0199(7) -0.0012(7) -0.0012(6) -0.0062(7)
S39 0.0341(10) 0.0327(9) 0.0253(7) -0.0003(7) 0.0019(7) -0.0052(7)
S40 0.0350(10) 0.0359(9) 0.0218(7) 0.0003(7) -0.0021(7) -0.0071(7)
O1 0.034(3) 0.033(2) 0.029(2) 0.0002(19) -0.002(2) -0.004(2)
O2 0.029(3) 0.034(3) 0.035(2) 0.001(2) 0.002(2) -0.007(2)
O3 0.037(3) 0.037(3) 0.034(2) -0.006(2) 0.000(2) 0.003(2)
O4 0.035(3) 0.036(2) 0.027(2) -0.0057(19) -0.0072(19) 0.002(2)
O5 0.047(3) 0.025(2) 0.021(2) -0.0011(17) -0.0024(19) -0.002(2)
O6 0.033(3) 0.029(2) 0.028(2) -0.0029(18) 0.0000(19) 0.003(2)
O7 0.037(3) 0.029(2) 0.022(2) -0.0006(18) -0.0014(18) 0.005(2)
O8 0.035(3) 0.031(2) 0.025(2) -0.0043(19) -0.0064(19) 0.0006(19)
O9 0.036(3) 0.031(2) 0.028(2) 0.0025(19) -0.0007(19) -0.002(2)
O10 0.034(3) 0.036(2) 0.0231(19) 0.0010(18) -0.0038(18) 0.000(2)
O11 0.032(3) 0.032(2) 0.025(2) -0.0067(18) 0.0017(18) 0.003(2)
O12 0.033(3) 0.027(2) 0.027(2) 0.0022(18) -0.0008(18) 0.0010(19)
O13 0.033(3) 0.032(2) 0.024(2) -0.0036(18) -0.0013(19) -0.003(2)
O14 0.044(3) 0.034(2) 0.023(2) 0.0009(19) -0.0025(19) 0.004(2)
O15 0.032(3) 0.039(3) 0.029(2) 0.001(2) 0.0009(19) 0.000(2)
O16 0.036(3) 0.031(2) 0.031(2) -0.0065(19) -0.001(2) -0.001(2)
O17 0.028(3) 0.031(2) 0.031(2) 0.0038(19) -0.0015(19) 0.0078(19)
O18 0.029(3) 0.033(2) 0.029(2) 0.0030(19) 0.0026(19) -0.0018(19)
O19 0.035(3) 0.032(2) 0.030(2) 0.0080(19) -0.0056(19) -0.001(2)
O20 0.036(3) 0.031(2) 0.027(2) 0.0011(18) -0.0041(19) 0.001(2)
O21 0.038(3) 0.033(2) 0.027(2) 0.0032(19) 0.0007(19) -0.002(2)
O22 0.036(3) 0.038(3) 0.028(2) 0.000(2) 0.0043(19) 0.006(2)
O23 0.031(3) 0.027(2) 0.028(2) -0.0002(19) -0.0064(19) -0.0029(19)
O24 0.031(3) 0.033(3) 0.031(2) -0.0040(19) -0.0056(19) 0.002(2)
N1 0.027(3) 0.033(3) 0.026(2) 0.004(2) 0.000(2) 0.000(2)
N2 0.033(4) 0.118(6) 0.040(3) 0.016(4) -0.005(3) -0.001(4)
N3 0.028(3) 0.030(3) 0.025(2) 0.002(2) -0.001(2) -0.001(2)
N4 0.050(4) 0.078(5) 0.032(3) 0.012(3) -0.011(3) -0.003(4)
N5 0.025(3) 0.030(3) 0.028(2) 0.000(2) 0.001(2) 0.003(2)
N6 0.049(4) 0.072(5) 0.042(3) -0.018(3) 0.021(3) -0.010(3)
N7 0.046(4) 0.080(5) 0.031(3) -0.016(3) 0.007(3) -0.001(4)
N8 0.028(3) 0.025(3) 0.030(3) -0.002(2) 0.002(2) 0.002(2)
C1 0.025(4) 0.042(4) 0.022(3) -0.001(3) -0.003(3) -0.001(3)
C2 0.026(4) 0.031(3) 0.016(3) 0.000(2) -0.005(2) 0.004(3)
C3 0.024(4) 0.033(4) 0.030(3) 0.003(3) 0.000(3) 0.007(3)
C4 0.024(3) 0.028(3) 0.029(3) 0.004(3) -0.001(3) 0.012(3)
C5 0.031(4) 0.030(3) 0.026(3) -0.008(3) 0.001(3) -0.011(3)
C6 0.024(4) 0.051(4) 0.033(3) 0.000(3) -0.007(3) -0.005(3)
C7 0.038(4) 0.038(4) 0.021(3) -0.002(3) 0.000(3) -0.008(3)
C8 0.025(4) 0.049(4) 0.022(3) 0.004(3) -0.010(3) -0.005(3)
C9 0.025(4) 0.049(4) 0.034(3) 0.005(3) 0.012(3) -0.005(3)
C10 0.028(4) 0.037(4) 0.013(2) 0.000(2) -0.002(2) 0.002(3)
C11 0.022(3) 0.038(4) 0.020(3) -0.001(3) 0.002(2) -0.004(3)
C12 0.021(4) 0.034(3) 0.038(3) -0.013(3) -0.003(3) -0.007(3)
C13 0.029(4) 0.028(3) 0.038(3) -0.003(3) 0.004(3) 0.006(3)
C14 0.036(4) 0.040(4) 0.031(3) 0.003(3) -0.001(3) 0.000(3)
C15 0.040(4) 0.046(4) 0.027(3) -0.006(3) 0.011(3) -0.011(3)
C17 0.020(3) 0.029(3) 0.018(3) 0.004(2) -0.005(2) 0.000(3)
C19 0.025(4) 0.041(4) 0.025(3) 0.008(3) 0.001(3) -0.004(3)
C20 0.032(4) 0.031(4) 0.035(3) 0.001(3) -0.002(3) -0.005(3)
C21 0.033(4) 0.028(3) 0.032(3) -0.002(3) -0.004(3) 0.001(3)
C22 0.044(4) 0.031(3) 0.035(3) -0.014(3) 0.000(3) -0.005(3)
C23 0.029(4) 0.028(3) 0.023(3) -0.006(3) -0.004(3) 0.003(3)
C24 0.026(4) 0.034(4) 0.024(3) 0.000(3) 0.003(3) 0.001(3)
C25 0.025(3) 0.027(3) 0.023(3) 0.000(3) -0.004(3) 0.007(3)
C26 0.028(4) 0.030(3) 0.024(3) 0.004(3) -0.004(3) 0.004(3)
C27 0.036(4) 0.028(3) 0.031(3) 0.004(3) -0.004(3) -0.001(3)
C28 0.022(3) 0.031(3) 0.020(3) -0.002(3) -0.002(2) 0.001(3)
C29 0.034(4) 0.024(3) 0.033(3) 0.004(3) -0.006(3) 0.001(3)
C30 0.048(4) 0.034(4) 0.031(3) -0.001(3) 0.008(3) -0.002(3)
C31 0.038(4) 0.027(3) 0.032(3) 0.000(3) 0.002(3) 0.006(3)
C32 0.040(4) 0.021(3) 0.031(3) -0.003(3) -0.008(3) 0.004(3)
C33 0.023(3) 0.038(4) 0.023(3) -0.007(3) 0.000(2) -0.001(3)
C34 0.043(4) 0.020(3) 0.033(3) -0.001(3) -0.011(3) 0.004(3)
C35 0.044(4) 0.037(4) 0.032(3) 0.003(3) -0.002(3) 0.018(3)
C36 0.028(4) 0.027(3) 0.021(3) -0.001(2) -0.004(3) -0.001(3)
C37 0.023(3) 0.029(3) 0.020(3) 0.003(2) -0.001(2) 0.002(3)
C38 0.023(3) 0.031(3) 0.026(3) -0.002(3) -0.002(3) 0.002(3)
C39 0.030(4) 0.028(3) 0.025(3) -0.004(3) -0.008(3) -0.001(3)
C40 0.029(4) 0.043(4) 0.027(3) 0.001(3) 0.009(3) -0.004(3)
C41 0.029(4) 0.041(4) 0.021(3) -0.001(3) -0.007(3) 0.005(3)
C42 0.026(4) 0.025(3) 0.026(3) 0.002(3) 0.004(3) 0.004(3)
C43 0.030(4) 0.028(3) 0.031(3) 0.003(3) 0.006(3) 0.005(3)
C44 0.026(4) 0.032(3) 0.020(3) -0.003(3) 0.001(3) -0.008(3)
C45 0.030(4) 0.027(3) 0.035(3) 0.006(3) -0.001(3) 0.000(3)
C46 0.028(4) 0.027(3) 0.037(3) 0.001(3) -0.007(3) 0.000(3)
C47 0.025(4) 0.028(3) 0.022(3) -0.002(3) -0.002(3) -0.002(3)
C48 0.031(4) 0.041(4) 0.031(3) -0.010(3) 0.004(3) -0.002(3)
C49 0.029(4) 0.044(4) 0.032(3) 0.001(3) 0.010(3) 0.004(3)
C50 0.046(5) 0.037(4) 0.040(4) 0.015(3) 0.004(3) 0.001(3)
C51 0.050(5) 0.044(4) 0.034(3) 0.004(3) -0.009(3) 0.006(4)
C52 0.038(4) 0.040(4) 0.030(3) -0.006(3) 0.005(3) -0.004(3)
C53 0.042(4) 0.046(4) 0.019(3) -0.005(3) 0.000(3) -0.010(3)
C54 0.039(4) 0.037(4) 0.035(3) -0.008(3) -0.002(3) 0.003(3)
C55 0.040(4) 0.026(3) 0.039(3) -0.003(3) -0.006(3) 0.006(3)
C56 0.036(4) 0.040(4) 0.026(3) 0.005(3) -0.002(3) 0.001(3)
C57 0.040(4) 0.044(4) 0.022(3) -0.001(3) -0.003(3) 0.009(3)
C58 0.041(4) 0.041(4) 0.032(3) -0.016(3) -0.004(3) -0.004(3)
C59 0.042(4) 0.045(4) 0.028(3) -0.008(3) -0.007(3) -0.008(3)
C60 0.030(4) 0.031(4) 0.057(4) 0.006(3) -0.005(3) -0.005(3)
C61 0.047(5) 0.015(3) 0.061(4) -0.004(3) -0.009(4) -0.003(3)
C62 0.032(4) 0.031(4) 0.041(4) -0.001(3) -0.003(3) -0.003(3)
C63 0.035(4) 0.037(3) 0.026(3) -0.007(3) 0.001(3) 0.001(3)
C64 0.029(4) 0.037(4) 0.026(3) -0.010(3) -0.002(3) -0.003(3)
C65 0.036(4) 0.039(4) 0.025(3) 0.007(3) -0.004(3) -0.003(3)
C66 0.042(4) 0.035(4) 0.027(3) 0.000(3) -0.007(3) -0.002(3)
C67 0.037(4) 0.028(3) 0.034(3) -0.002(3) -0.007(3) -0.004(3)
C68 0.028(4) 0.029(3) 0.043(4) -0.009(3) -0.002(3) 0.008(3)
C69 0.035(4) 0.044(4) 0.028(3) 0.000(3) -0.001(3) 0.000(3)
C70 0.024(4) 0.058(5) 0.027(3) 0.004(3) -0.002(3) 0.003(3)
C71 0.032(4) 0.045(4) 0.026(3) -0.007(3) 0.004(3) 0.006(3)
C72 0.035(4) 0.038(4) 0.031(3) -0.008(3) -0.004(3) 0.008(3)
C73 0.035(4) 0.029(3) 0.044(4) -0.001(3) 0.000(3) -0.008(3)
C74 0.028(4) 0.037(4) 0.047(4) 0.010(3) 0.003(3) 0.013(3)
C75 0.039(4) 0.035(4) 0.040(4) 0.008(3) 0.007(3) 0.001(3)
C76 0.036(4) 0.040(4) 0.026(3) 0.005(3) -0.001(3) -0.003(3)
C77 0.034(4) 0.036(4) 0.028(3) -0.014(3) 0.003(3) 0.009(3)
C78 0.040(4) 0.026(3) 0.029(3) -0.002(3) 0.003(3) 0.006(3)
C79 0.033(4) 0.035(4) 0.035(3) -0.007(3) 0.000(3) -0.001(3)
C80 0.030(4) 0.027(3) 0.040(3) 0.001(3) -0.005(3) 0.002(3)
C81 0.040(4) 0.038(4) 0.022(3) -0.006(3) -0.003(3) 0.003(3)
C82 0.032(4) 0.048(4) 0.021(3) -0.001(3) -0.001(3) -0.003(3)
C83 0.042(4) 0.027(3) 0.033(3) 0.000(3) -0.007(3) -0.001(3)
C84 0.038(4) 0.029(4) 0.041(4) 0.012(3) -0.007(3) -0.009(3)
C85 0.039(4) 0.044(4) 0.028(3) 0.004(3) -0.001(3) 0.007(3)
C86 0.036(4) 0.043(4) 0.029(3) 0.004(3) -0.001(3) 0.011(3)
C87 0.046(4) 0.037(4) 0.027(3) 0.013(3) -0.001(3) 0.004(3)
C88 0.045(4) 0.040(4) 0.032(3) 0.007(3) -0.006(3) -0.002(3)
C89 0.022(3) 0.041(4) 0.019(3) -0.005(3) -0.002(2) -0.009(3)
C90 0.031(4) 0.030(3) 0.031(3) -0.009(3) 0.011(3) -0.001(3)
C91 0.033(4) 0.030(4) 0.036(3) -0.007(3) 0.004(3) -0.002(3)
C92 0.015(3) 0.031(3) 0.020(3) 0.000(2) 0.003(2) -0.002(3)
C93 0.031(4) 0.033(4) 0.029(3) -0.004(3) 0.005(3) -0.006(3)
C94 0.029(4) 0.036(4) 0.032(3) 0.002(3) 0.001(3) -0.002(3)
C95 0.027(4) 0.030(3) 0.032(3) 0.001(3) -0.003(3) 0.003(3)
C96 0.029(4) 0.024(3) 0.032(3) 0.001(3) 0.000(3) -0.001(3)
C97 0.018(3) 0.030(3) 0.026(3) 0.004(3) -0.004(2) -0.006(3)
C98 0.030(4) 0.035(4) 0.041(3) -0.006(3) -0.005(3) -0.001(3)
C99 0.034(4) 0.028(3) 0.035(3) 0.001(3) -0.004(3) 0.004(3)
C100 0.021(4) 0.030(3) 0.031(3) 0.004(3) -0.002(3) 0.004(3)
C101 0.031(4) 0.043(4) 0.024(3) 0.006(3) -0.002(3) 0.003(3)
C102 0.023(4) 0.049(4) 0.032(3) -0.004(3) -0.009(3) 0.006(3)
C103 0.036(4) 0.033(4) 0.044(4) 0.005(3) 0.000(3) -0.002(3)
C104 0.043(5) 0.036(4) 0.046(4) -0.006(3) -0.002(3) 0.002(3)
C105 0.038(4) 0.040(4) 0.032(3) -0.006(3) 0.002(3) -0.003(3)
C106 0.043(4) 0.042(4) 0.032(3) 0.002(3) -0.006(3) -0.005(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S4 2.1642(16) . ?
Ni1 S23 2.1665(17) . ?
Ni1 S38 2.1680(16) . ?
Ni1 S6 2.1768(16) . ?
Ni2 S27 2.1639(17) . ?
Ni2 S26 2.1654(16) . ?
Ni2 S28 2.1774(17) . ?
Ni2 S14 2.1791(17) . ?
Ni3 S39 2.1606(17) . ?
Ni3 S13 2.1625(16) . ?
Ni3 S1 2.1689(17) . ?
Ni3 S3 2.1711(17) . ?
Ni4 S10 2.1668(17) . ?
Ni4 S40 2.1677(16) . ?
Ni4 S16 2.1691(17) . ?
Ni4 S9 2.1757(17) . ?
S1 C24 1.721(6) . ?
S2 C22 1.652(6) . ?
S3 C23 1.730(6) . ?
S4 C28 1.731(5) . ?
S5 C34 1.738(6) . ?
S5 C23 1.757(5) . ?
S6 C36 1.711(5) . ?
S7 C27 1.733(6) . ?
S7 C28 1.746(5) . ?
S8 C36 1.747(6) . ?
S8 C27 1.757(6) . ?
S9 C39 1.717(6) . ?
S10 C41 1.728(6) . ?
S11 C31 1.746(6) . ?
S11 C41 1.750(6) . ?
S12 C37 1.748(5) . ?
S12 C34 1.751(6) . ?
S13 C37 1.717(5) . ?
S14 C33 1.740(6) . ?
S15 C2 1.751(5) . ?
S15 C4 1.759(6) . ?
S16 C3 1.738(6) . ?
S17 C32 1.734(6) . ?
S17 C33 1.758(5) . ?
S18 C31 1.643(6) . ?
S19 C4 1.637(6) . ?
S20 C35 1.643(6) . ?
S21 C24 1.744(6) . ?
S21 C35 1.756(7) . ?
S22 C35 1.736(7) . ?
S22 C25 1.749(6) . ?
S23 C10 1.718(5) . ?
S24 C10 1.736(5) . ?
S24 C4 1.738(6) . ?
S25 C27 1.646(6) . ?
S26 C26 1.720(6) . ?
S27 C38 1.725(5) . ?
S28 C40 1.714(6) . ?
S29 C22 1.741(6) . ?
S29 C39 1.764(5) . ?
S30 C34 1.646(6) . ?
S31 C22 1.740(6) . ?
S31 C1 1.759(6) . ?
S32 C31 1.741(6) . ?
S32 C3 1.754(6) . ?
S33 C30 1.733(6) . ?
S33 C26 1.754(6) . ?
S34 C30 1.740(7) . ?
S34 C40 1.751(6) . ?
S35 C32 1.744(6) . ?
S35 C38 1.748(6) . ?
S36 C32 1.655(6) . ?
S37 C30 1.658(6) . ?
S38 C2 1.720(5) . ?
S39 C25 1.727(5) . ?
S40 C1 1.711(6) . ?
O1 C52 1.432(7) . ?
O1 C51 1.436(7) . ?
O2 C50 1.425(7) . ?
O2 C60 1.435(7) . ?
O3 C58 1.422(7) . ?
O3 C61 1.433(7) . ?
O4 C59 1.434(7) . ?
O4 C57 1.439(7) . ?
O5 C56 1.418(6) . ?
O5 C55 1.436(7) . ?
O6 C54 1.424(7) . ?
O6 C53 1.435(6) . ?
O7 C63 1.419(6) . ?
O7 C62 1.428(7) . ?
O8 C64 1.448(7) . ?
O8 C65 1.456(7) . ?
O9 C85 1.430(6) . ?
O9 C84 1.444(7) . ?
O10 C66 1.404(6) . ?
O10 C67 1.432(7) . ?
O11 C68 1.429(7) . ?
O11 C5 1.438(6) . ?
O12 C19 1.435(6) . ?
O12 C20 1.442(7) . ?
O13 C79 1.428(7) . ?
O13 C78 1.439(6) . ?
O14 C69 1.435(6) . ?
O14 C80 1.436(7) . ?
O15 C71 1.433(7) . ?
O15 C70 1.446(7) . ?
O16 C72 1.423(6) . ?
O16 C73 1.431(7) . ?
O17 C75 1.438(7) . ?
O17 C74 1.445(7) . ?
O18 C77 1.425(7) . ?
O18 C76 1.430(7) . ?
O19 C87 1.446(7) . ?
O19 C82 1.448(7) . ?
O20 C81 1.424(6) . ?
O20 C83 1.441(7) . ?
O21 C88 1.413(7) . ?
O21 C103 1.448(7) . ?
O22 C104 1.427(7) . ?
O22 C105 1.434(6) . ?
O23 C14 1.422(7) . ?
O23 C7 1.448(7) . ?
O24 C106 1.422(7) . ?
O24 C86 1.436(7) . ?
N1 C17 1.485(7) . ?
N1 H113 0.8900 . ?
N1 H114 0.8900 . ?
N1 H115 0.8900 . ?
N2 C6 1.147(8) . ?
N3 C100 1.475(7) . ?
N3 H116 0.8900 . ?
N3 H117 0.8900 . ?
N3 H118 0.8900 . ?
N4 C102 1.139(8) . ?
N5 C92 1.478(7) . ?
N5 H119 0.8900 . ?
N5 H120 0.8900 . ?
N5 H121 0.8900 . ?
N6 C9 1.155(8) . ?
N7 C49 1.134(7) . ?
N8 C47 1.478(7) . ?
N8 H125 0.8900 . ?
N8 H126 0.8900 . ?
N8 H127 0.8900 . ?
C1 C39 1.352(8) . ?
C2 C10 1.380(8) . ?
C3 C41 1.345(8) . ?
C5 C7 1.509(8) . ?
C5 H17 0.9700 . ?
C5 H18 0.9700 . ?
C6 C8 1.477(8) . ?
C7 H19 0.9700 . ?
C7 H20 0.9700 . ?
C8 C11 1.539(8) . ?
C9 C15 1.459(9) . ?
C11 C29 1.381(8) . ?
C11 C12 1.382(8) . ?
C12 C13 1.402(8) . ?
C12 H1 0.9300 . ?
C13 C17 1.373(8) . ?
C13 H2 0.9300 . ?
C14 C19 1.500(8) . ?
C14 H21 0.9700 . ?
C14 H22 0.9700 . ?
C15 C89 1.524(8) . ?
C17 C21 1.369(8) . ?
C19 H23 0.9700 . ?
C19 H24 0.9700 . ?
C20 C62 1.495(8) . ?
C20 H25 0.9700 . ?
C20 H26 0.9700 . ?
C21 C29 1.397(8) . ?
C21 H3 0.9300 . ?
C23 C37 1.346(8) . ?
C24 C25 1.364(8) . ?
C26 C40 1.364(8) . ?
C28 C36 1.349(8) . ?
C29 H4 0.9300 . ?
C33 C38 1.338(8) . ?
C42 C47 1.379(8) . ?
C42 C43 1.403(8) . ?
C42 H5 0.9300 . ?
C43 C44 1.368(8) . ?
C43 H6 0.9300 . ?
C44 C45 1.387(8) . ?
C44 C48 1.559(8) . ?
C45 C46 1.400(8) . ?
C45 H7 0.9300 . ?
C46 C47 1.390(8) . ?
C46 H8 0.9300 . ?
C48 C49 1.477(8) . ?
C50 C51 1.498(9) . ?
C50 H27 0.9700 . ?
C50 H28 0.9700 . ?
C51 H29 0.9700 . ?
C51 H30 0.9700 . ?
C52 C53 1.507(9) . ?
C52 H31 0.9700 . ?
C52 H32 0.9700 . ?
C53 H33 0.9700 . ?
C53 H34 0.9700 . ?
C54 C55 1.500(8) . ?
C54 H35 0.9700 . ?
C54 H36 0.9700 . ?
C55 H37 0.9700 . ?
C55 H38 0.9700 . ?
C56 C57 1.500(8) . ?
C56 H39 0.9700 . ?
C56 H40 0.9700 . ?
C57 H41 0.9700 . ?
C57 H42 0.9700 . ?
C58 C59 1.496(9) . ?
C58 H43 0.9700 . ?
C58 H44 0.9700 . ?
C59 H45 0.9700 . ?
C59 H46 0.9700 . ?
C60 C61 1.484(9) . ?
C60 H47 0.9700 . ?
C60 H48 0.9700 . ?
C61 H49 0.9700 . ?
C61 H50 0.9700 . ?
C62 H51 0.9700 . ?
C62 H52 0.9700 . ?
C63 C64 1.482(8) . ?
C63 H53 0.9700 . ?
C63 H54 0.9700 . ?
C64 H55 0.9700 . ?
C64 H56 0.9700 . ?
C65 C66 1.482(8) . ?
C65 H57 0.9700 . ?
C65 H58 0.9700 . ?
C66 H59 0.9700 . ?
C66 H60 0.9700 . ?
C67 C68 1.513(8) . ?
C67 H61 0.9700 . ?
C67 H62 0.9700 . ?
C68 H63 0.9700 . ?
C68 H64 0.9700 . ?
C69 C70 1.494(9) . ?
C69 H65 0.9700 . ?
C69 H66 0.9700 . ?
C70 H67 0.9700 . ?
C70 H68 0.9700 . ?
C71 C72 1.505(9) . ?
C71 H69 0.9700 . ?
C71 H70 0.9700 . ?
C72 H71 0.9700 . ?
C72 H72 0.9700 . ?
C73 C74 1.493(8) . ?
C73 H73 0.9700 . ?
C73 H74 0.9700 . ?
C74 H75 0.9700 . ?
C74 H76 0.9700 . ?
C75 C76 1.485(8) . ?
C75 H77 0.9700 . ?
C75 H78 0.9700 . ?
C76 H79 0.9700 . ?
C76 H80 0.9700 . ?
C77 C78 1.511(8) . ?
C77 H81 0.9700 . ?
C77 H82 0.9700 . ?
C78 H83 0.9700 . ?
C78 H84 0.9700 . ?
C79 C80 1.500(8) . ?
C79 H85 0.9700 . ?
C79 H86 0.9700 . ?
C80 H87 0.9700 . ?
C80 H88 0.9700 . ?
C81 C82 1.504(8) . ?
C81 H89 0.9700 . ?
C81 H90 0.9700 . ?
C82 H91 0.9700 . ?
C82 H92 0.9700 . ?
C83 C84 1.500(8) . ?
C83 H93 0.9700 . ?
C83 H94 0.9700 . ?
C84 H95 0.9700 . ?
C84 H96 0.9700 . ?
C85 C86 1.503(9) . ?
C85 H97 0.9700 . ?
C85 H98 0.9700 . ?
C86 H99 0.9700 . ?
C86 H100 0.9700 . ?
C87 C88 1.501(8) . ?
C87 H101 0.9700 . ?
C87 H102 0.9700 . ?
C88 H103 0.9700 . ?
C88 H104 0.9700 . ?
C89 C94 1.377(8) . ?
C89 C90 1.399(8) . ?
C90 C91 1.403(8) . ?
C90 H9 0.9300 . ?
C91 C92 1.380(8) . ?
C91 H10 0.9300 . ?
C92 C93 1.360(8) . ?
C93 C94 1.420(8) . ?
C93 H11 0.9300 . ?
C94 H12 0.9300 . ?
C95 C100 1.387(8) . ?
C95 C96 1.408(8) . ?
C95 H13 0.9300 . ?
C96 C97 1.385(8) . ?
C96 H14 0.9300 . ?
C97 C98 1.382(8) . ?
C97 C101 1.546(8) . ?
C98 C99 1.409(8) . ?
C98 H15 0.9300 . ?
C99 C100 1.360(8) . ?
C99 H16 0.9300 . ?
C101 C102 1.493(8) . ?
C103 C104 1.484(8) . ?
C103 H105 0.9700 . ?
C103 H106 0.9700 . ?
C104 H107 0.9700 . ?
C104 H108 0.9700 . ?
C105 C106 1.491(9) . ?
C105 H109 0.9700 . ?
C105 H110 0.9700 . ?
C106 H111 0.9700 . ?
C106 H112 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
S4 Ni1 S23 178.11(7) . . ?
S4 Ni1 S38 86.65(6) . . ?
S23 Ni1 S38 93.13(6) . . ?
S4 Ni1 S6 93.01(6) . . ?
S23 Ni1 S6 87.26(6) . . ?
S38 Ni1 S6 178.25(7) . . ?
S27 Ni2 S26 84.23(6) . . ?
S27 Ni2 S28 177.59(7) . . ?
S26 Ni2 S28 93.37(6) . . ?
S27 Ni2 S14 93.26(6) . . ?
S26 Ni2 S14 177.41(7) . . ?
S28 Ni2 S14 89.14(6) . . ?
S39 Ni3 S13 178.52(7) . . ?
S39 Ni3 S1 93.09(6) . . ?
S13 Ni3 S1 87.43(6) . . ?
S39 Ni3 S3 86.21(6) . . ?
S13 Ni3 S3 93.26(6) . . ?
S1 Ni3 S3 179.23(7) . . ?
S10 Ni4 S40 85.35(6) . . ?
S10 Ni4 S16 93.49(6) . . ?
S40 Ni4 S16 178.78(7) . . ?
S10 Ni4 S9 178.14(7) . . ?
S40 Ni4 S9 93.54(6) . . ?
S16 Ni4 S9 87.62(6) . . ?
C24 S1 Ni3 102.2(2) . . ?
C23 S3 Ni3 101.5(2) . . ?
C28 S4 Ni1 101.6(2) . . ?
C34 S5 C23 97.0(3) . . ?
C36 S6 Ni1 102.1(2) . . ?
C27 S7 C28 97.2(3) . . ?
C36 S8 C27 97.2(3) . . ?
C39 S9 Ni4 100.9(2) . . ?
C41 S10 Ni4 101.9(2) . . ?
C31 S11 C41 96.7(3) . . ?
C37 S12 C34 97.4(3) . . ?
C37 S13 Ni3 102.0(2) . . ?
C33 S14 Ni2 101.2(2) . . ?
C2 S15 C4 97.6(3) . . ?
C3 S16 Ni4 101.4(2) . . ?
C32 S17 C33 96.8(3) . . ?
C24 S21 C35 97.4(3) . . ?
C35 S22 C25 97.3(3) . . ?
C10 S23 Ni1 102.8(2) . . ?
C10 S24 C4 98.3(3) . . ?
C26 S26 Ni2 101.7(2) . . ?
C38 S27 Ni2 102.2(2) . . ?
C40 S28 Ni2 101.8(2) . . ?
C22 S29 C39 97.3(3) . . ?
C22 S31 C1 96.9(3) . . ?
C31 S32 C3 97.1(3) . . ?
C30 S33 C26 96.5(3) . . ?
C30 S34 C40 97.5(3) . . ?
C32 S35 C38 96.4(3) . . ?
C2 S38 Ni1 102.1(2) . . ?
C25 S39 Ni3 102.4(2) . . ?
C1 S40 Ni4 101.6(2) . . ?
C52 O1 C51 111.0(5) . . ?
C50 O2 C60 110.5(5) . . ?
C58 O3 C61 110.7(5) . . ?
C59 O4 C57 112.6(4) . . ?
C56 O5 C55 111.3(4) . . ?
C54 O6 C53 110.6(4) . . ?
C63 O7 C62 111.9(4) . . ?
C64 O8 C65 111.4(4) . . ?
C85 O9 C84 111.6(4) . . ?
C66 O10 C67 112.1(4) . . ?
C68 O11 C5 111.3(4) . . ?
C19 O12 C20 110.7(4) . . ?
C79 O13 C78 110.9(4) . . ?
C69 O14 C80 111.7(4) . . ?
C71 O15 C70 111.4(4) . . ?
C72 O16 C73 112.3(4) . . ?
C75 O17 C74 110.7(4) . . ?
C77 O18 C76 112.0(5) . . ?
C87 O19 C82 111.9(4) . . ?
C81 O20 C83 112.0(4) . . ?
C88 O21 C103 111.0(5) . . ?
C104 O22 C105 110.7(5) . . ?
C14 O23 C7 112.8(5) . . ?
C106 O24 C86 113.5(5) . . ?
C17 N1 H113 109.5 . . ?
C17 N1 H114 109.5 . . ?
H113 N1 H114 109.5 . . ?
C17 N1 H115 109.5 . . ?
H113 N1 H115 109.5 . . ?
H114 N1 H115 109.5 . . ?
C100 N3 H116 109.5 . . ?
C100 N3 H117 109.5 . . ?
H116 N3 H117 109.5 . . ?
C100 N3 H118 109.5 . . ?
H116 N3 H118 109.5 . . ?
H117 N3 H118 109.5 . . ?
C92 N5 H119 109.5 . . ?
C92 N5 H120 109.5 . . ?
H119 N5 H120 109.5 . . ?
C92 N5 H121 109.5 . . ?
H119 N5 H121 109.5 . . ?
H120 N5 H121 109.5 . . ?
C47 N8 H125 109.5 . . ?
C47 N8 H126 109.5 . . ?
H125 N8 H126 109.5 . . ?
C47 N8 H127 109.5 . . ?
H125 N8 H127 109.5 . . ?
H126 N8 H127 109.5 . . ?
C39 C1 S40 121.6(4) . . ?
C39 C1 S31 116.8(4) . . ?
S40 C1 S31 121.5(4) . . ?
C10 C2 S38 121.5(4) . . ?
C10 C2 S15 115.6(4) . . ?
S38 C2 S15 122.7(4) . . ?
C41 C3 S16 121.7(4) . . ?
C41 C3 S32 116.0(4) . . ?
S16 C3 S32 122.2(4) . . ?
S19 C4 S24 124.8(4) . . ?
S19 C4 S15 122.9(4) . . ?
S24 C4 S15 112.3(3) . . ?
O11 C5 C7 107.8(5) . . ?
O11 C5 H17 110.1 . . ?
C7 C5 H17 110.1 . . ?
O11 C5 H18 110.1 . . ?
C7 C5 H18 110.1 . . ?
H17 C5 H18 108.5 . . ?
N2 C6 C8 178.1(7) . . ?
O23 C7 C5 107.1(5) . . ?
O23 C7 H19 110.3 . . ?
C5 C7 H19 110.3 . . ?
O23 C7 H20 110.3 . . ?
C5 C7 H20 110.3 . . ?
H19 C7 H20 108.6 . . ?
C6 C8 C11 109.3(5) . . ?
N6 C9 C15 177.4(7) . . ?
C2 C10 S23 120.4(4) . . ?
C2 C10 S24 116.2(4) . . ?
S23 C10 S24 123.4(4) . . ?
C29 C11 C12 119.6(5) . . ?
C29 C11 C8 118.4(5) . . ?
C12 C11 C8 122.0(5) . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H1 120.0 . . ?
C13 C12 H1 120.0 . . ?
C17 C13 C12 119.5(6) . . ?
C17 C13 H2 120.2 . . ?
C12 C13 H2 120.2 . . ?
O23 C14 C19 108.6(5) . . ?
O23 C14 H21 110.0 . . ?
C19 C14 H21 110.0 . . ?
O23 C14 H22 110.0 . . ?
C19 C14 H22 110.0 . . ?
H21 C14 H22 108.3 . . ?
C9 C15 C89 112.2(5) . . ?
C21 C17 C13 121.0(5) . . ?
C21 C17 N1 118.5(5) . . ?
C13 C17 N1 120.3(5) . . ?
O12 C19 C14 108.7(5) . . ?
O12 C19 H23 109.9 . . ?
C14 C19 H23 109.9 . . ?
O12 C19 H24 109.9 . . ?
C14 C19 H24 109.9 . . ?
H23 C19 H24 108.3 . . ?
O12 C20 C62 109.5(5) . . ?
O12 C20 H25 109.8 . . ?
C62 C20 H25 109.8 . . ?
O12 C20 H26 109.8 . . ?
C62 C20 H26 109.8 . . ?
H25 C20 H26 108.2 . . ?
C17 C21 C29 119.4(6) . . ?
C17 C21 H3 120.3 . . ?
C29 C21 H3 120.3 . . ?
S2 C22 S31 123.4(4) . . ?
S2 C22 S29 123.4(4) . . ?
S31 C22 S29 113.3(3) . . ?
C37 C23 S3 121.4(4) . . ?
C37 C23 S5 116.8(4) . . ?
S3 C23 S5 121.8(4) . . ?
C25 C24 S1 121.2(4) . . ?
C25 C24 S21 115.8(4) . . ?
S1 C24 S21 122.9(4) . . ?
C24 C25 S39 120.9(4) . . ?
C24 C25 S22 116.7(4) . . ?
S39 C25 S22 122.3(4) . . ?
C40 C26 S26 121.7(4) . . ?
C40 C26 S33 117.3(4) . . ?
S26 C26 S33 121.0(4) . . ?
S25 C27 S7 123.6(4) . . ?
S25 C27 S8 123.7(4) . . ?
S7 C27 S8 112.6(3) . . ?
C36 C28 S4 121.8(4) . . ?
C36 C28 S7 117.1(4) . . ?
S4 C28 S7 121.0(4) . . ?
C11 C29 C21 120.4(6) . . ?
C11 C29 H4 119.8 . . ?
C21 C29 H4 119.8 . . ?
S37 C30 S33 122.3(4) . . ?
S37 C30 S34 124.0(4) . . ?
S33 C30 S34 113.7(3) . . ?
S18 C31 S32 122.7(4) . . ?
S18 C31 S11 124.2(4) . . ?
S32 C31 S11 113.1(3) . . ?
S36 C32 S17 123.8(4) . . ?
S36 C32 S35 122.7(4) . . ?
S17 C32 S35 113.5(3) . . ?
C38 C33 S14 121.8(4) . . ?
C38 C33 S17 115.9(4) . . ?
S14 C33 S17 122.2(4) . . ?
S30 C34 S5 124.5(4) . . ?
S30 C34 S12 122.8(4) . . ?
S5 C34 S12 112.7(3) . . ?
S20 C35 S22 124.0(4) . . ?
S20 C35 S21 123.2(4) . . ?
S22 C35 S21 112.8(3) . . ?
C28 C36 S6 121.1(4) . . ?
C28 C36 S8 115.8(4) . . ?
S6 C36 S8 123.0(4) . . ?
C23 C37 S13 121.7(4) . . ?
C23 C37 S12 116.0(4) . . ?
S13 C37 S12 122.2(4) . . ?
C33 C38 S27 121.5(4) . . ?
C33 C38 S35 117.3(4) . . ?
S27 C38 S35 121.2(4) . . ?
C1 C39 S9 122.2(4) . . ?
C1 C39 S29 115.6(4) . . ?
S9 C39 S29 122.2(4) . . ?
C26 C40 S28 121.3(4) . . ?
C26 C40 S34 115.0(4) . . ?
S28 C40 S34 123.7(4) . . ?
C3 C41 S10 121.4(4) . . ?
C3 C41 S11 116.9(4) . . ?
S10 C41 S11 121.7(4) . . ?
C47 C42 C43 119.0(5) . . ?
C47 C42 H5 120.5 . . ?
C43 C42 H5 120.5 . . ?
C44 C43 C42 120.6(5) . . ?
C44 C43 H6 119.7 . . ?
C42 C43 H6 119.7 . . ?
C43 C44 C45 120.2(5) . . ?
C43 C44 C48 118.9(5) . . ?
C45 C44 C48 120.8(5) . . ?
C44 C45 C46 120.2(5) . . ?
C44 C45 H7 119.9 . . ?
C46 C45 H7 119.9 . . ?
C47 C46 C45 118.9(6) . . ?
C47 C46 H8 120.6 . . ?
C45 C46 H8 120.6 . . ?
C42 C47 C46 121.1(6) . . ?
C42 C47 N8 120.2(5) . . ?
C46 C47 N8 118.5(5) . . ?
C49 C48 C44 109.3(5) . . ?
N7 C49 C48 179.5(8) . . ?
O2 C50 C51 109.4(5) . . ?
O2 C50 H27 109.8 . . ?
C51 C50 H27 109.8 . . ?
O2 C50 H28 109.8 . . ?
C51 C50 H28 109.8 . . ?
H27 C50 H28 108.2 . . ?
O1 C51 C50 107.7(5) . . ?
O1 C51 H29 110.2 . . ?
C50 C51 H29 110.2 . . ?
O1 C51 H30 110.2 . . ?
C50 C51 H30 110.2 . . ?
H29 C51 H30 108.5 . . ?
O1 C52 C53 109.1(5) . . ?
O1 C52 H31 109.9 . . ?
C53 C52 H31 109.9 . . ?
O1 C52 H32 109.9 . . ?
C53 C52 H32 109.9 . . ?
H31 C52 H32 108.3 . . ?
O6 C53 C52 109.1(5) . . ?
O6 C53 H33 109.9 . . ?
C52 C53 H33 109.9 . . ?
O6 C53 H34 109.9 . . ?
C52 C53 H34 109.9 . . ?
H33 C53 H34 108.3 . . ?
O6 C54 C55 109.9(5) . . ?
O6 C54 H35 109.7 . . ?
C55 C54 H35 109.7 . . ?
O6 C54 H36 109.7 . . ?
C55 C54 H36 109.7 . . ?
H35 C54 H36 108.2 . . ?
O5 C55 C54 108.1(5) . . ?
O5 C55 H37 110.1 . . ?
C54 C55 H37 110.1 . . ?
O5 C55 H38 110.1 . . ?
C54 C55 H38 110.1 . . ?
H37 C55 H38 108.4 . . ?
O5 C56 C57 107.7(5) . . ?
O5 C56 H39 110.2 . . ?
C57 C56 H39 110.2 . . ?
O5 C56 H40 110.2 . . ?
C57 C56 H40 110.2 . . ?
H39 C56 H40 108.5 . . ?
O4 C57 C56 109.7(5) . . ?
O4 C57 H41 109.7 . . ?
C56 C57 H41 109.7 . . ?
O4 C57 H42 109.7 . . ?
C56 C57 H42 109.7 . . ?
H41 C57 H42 108.2 . . ?
O3 C58 C59 109.7(5) . . ?
O3 C58 H43 109.7 . . ?
C59 C58 H43 109.7 . . ?
O3 C58 H44 109.7 . . ?
C59 C58 H44 109.7 . . ?
H43 C58 H44 108.2 . . ?
O4 C59 C58 110.1(5) . . ?
O4 C59 H45 109.6 . . ?
C58 C59 H45 109.6 . . ?
O4 C59 H46 109.6 . . ?
C58 C59 H46 109.6 . . ?
H45 C59 H46 108.1 . . ?
O2 C60 C61 110.4(5) . . ?
O2 C60 H47 109.6 . . ?
C61 C60 H47 109.6 . . ?
O2 C60 H48 109.6 . . ?
C61 C60 H48 109.6 . . ?
H47 C60 H48 108.1 . . ?
O3 C61 C60 108.7(5) . . ?
O3 C61 H49 109.9 . . ?
C60 C61 H49 109.9 . . ?
O3 C61 H50 109.9 . . ?
C60 C61 H50 109.9 . . ?
H49 C61 H50 108.3 . . ?
O7 C62 C20 108.5(5) . . ?
O7 C62 H51 110.0 . . ?
C20 C62 H51 110.0 . . ?
O7 C62 H52 110.0 . . ?
C20 C62 H52 110.0 . . ?
H51 C62 H52 108.4 . . ?
O7 C63 C64 110.0(5) . . ?
O7 C63 H53 109.7 . . ?
C64 C63 H53 109.7 . . ?
O7 C63 H54 109.7 . . ?
C64 C63 H54 109.7 . . ?
H53 C63 H54 108.2 . . ?
O8 C64 C63 108.7(5) . . ?
O8 C64 H55 109.9 . . ?
C63 C64 H55 109.9 . . ?
O8 C64 H56 109.9 . . ?
C63 C64 H56 109.9 . . ?
H55 C64 H56 108.3 . . ?
O8 C65 C66 109.3(5) . . ?
O8 C65 H57 109.8 . . ?
C66 C65 H57 109.8 . . ?
O8 C65 H58 109.8 . . ?
C66 C65 H58 109.8 . . ?
H57 C65 H58 108.3 . . ?
O10 C66 C65 109.9(5) . . ?
O10 C66 H59 109.7 . . ?
C65 C66 H59 109.7 . . ?
O10 C66 H60 109.7 . . ?
C65 C66 H60 109.7 . . ?
H59 C66 H60 108.2 . . ?
O10 C67 C68 108.2(5) . . ?
O10 C67 H61 110.1 . . ?
C68 C67 H61 110.1 . . ?
O10 C67 H62 110.1 . . ?
C68 C67 H62 110.1 . . ?
H61 C67 H62 108.4 . . ?
O11 C68 C67 108.3(5) . . ?
O11 C68 H63 110.0 . . ?
C67 C68 H63 110.0 . . ?
O11 C68 H64 110.0 . . ?
C67 C68 H64 110.0 . . ?
H63 C68 H64 108.4 . . ?
O14 C69 C70 108.1(5) . . ?
O14 C69 H65 110.1 . . ?
C70 C69 H65 110.1 . . ?
O14 C69 H66 110.1 . . ?
C70 C69 H66 110.1 . . ?
H65 C69 H66 108.4 . . ?
O15 C70 C69 109.4(5) . . ?
O15 C70 H67 109.8 . . ?
C69 C70 H67 109.8 . . ?
O15 C70 H68 109.8 . . ?
C69 C70 H68 109.8 . . ?
H67 C70 H68 108.2 . . ?
O15 C71 C72 109.0(5) . . ?
O15 C71 H69 109.9 . . ?
C72 C71 H69 109.9 . . ?
O15 C71 H70 109.9 . . ?
C72 C71 H70 109.9 . . ?
H69 C71 H70 108.3 . . ?
O16 C72 C71 108.9(5) . . ?
O16 C72 H71 109.9 . . ?
C71 C72 H71 109.9 . . ?
O16 C72 H72 109.9 . . ?
C71 C72 H72 109.9 . . ?
H71 C72 H72 108.3 . . ?
O16 C73 C74 109.5(5) . . ?
O16 C73 H73 109.8 . . ?
C74 C73 H73 109.8 . . ?
O16 C73 H74 109.8 . . ?
C74 C73 H74 109.8 . . ?
H73 C73 H74 108.2 . . ?
O17 C74 C73 109.0(5) . . ?
O17 C74 H75 109.9 . . ?
C73 C74 H75 109.9 . . ?
O17 C74 H76 109.9 . . ?
C73 C74 H76 109.9 . . ?
H75 C74 H76 108.3 . . ?
O17 C75 C76 109.1(5) . . ?
O17 C75 H77 109.9 . . ?
C76 C75 H77 109.9 . . ?
O17 C75 H78 109.9 . . ?
C76 C75 H78 109.9 . . ?
H77 C75 H78 108.3 . . ?
O18 C76 C75 107.9(5) . . ?
O18 C76 H79 110.1 . . ?
C75 C76 H79 110.1 . . ?
O18 C76 H80 110.1 . . ?
C75 C76 H80 110.1 . . ?
H79 C76 H80 108.4 . . ?
O18 C77 C78 108.7(5) . . ?
O18 C77 H81 109.9 . . ?
C78 C77 H81 109.9 . . ?
O18 C77 H82 109.9 . . ?
C78 C77 H82 109.9 . . ?
H81 C77 H82 108.3 . . ?
O13 C78 C77 107.8(5) . . ?
O13 C78 H83 110.1 . . ?
C77 C78 H83 110.1 . . ?
O13 C78 H84 110.1 . . ?
C77 C78 H84 110.1 . . ?
H83 C78 H84 108.5 . . ?
O13 C79 C80 109.1(5) . . ?
O13 C79 H85 109.9 . . ?
C80 C79 H85 109.9 . . ?
O13 C79 H86 109.9 . . ?
C80 C79 H86 109.9 . . ?
H85 C79 H86 108.3 . . ?
O14 C80 C79 107.7(5) . . ?
O14 C80 H87 110.2 . . ?
C79 C80 H87 110.2 . . ?
O14 C80 H88 110.2 . . ?
C79 C80 H88 110.2 . . ?
H87 C80 H88 108.5 . . ?
O20 C81 C82 107.4(5) . . ?
O20 C81 H89 110.2 . . ?
C82 C81 H89 110.2 . . ?
O20 C81 H90 110.2 . . ?
C82 C81 H90 110.2 . . ?
H89 C81 H90 108.5 . . ?
O19 C82 C81 109.1(5) . . ?
O19 C82 H91 109.9 . . ?
C81 C82 H91 109.9 . . ?
O19 C82 H92 109.9 . . ?
C81 C82 H92 109.9 . . ?
H91 C82 H92 108.3 . . ?
O20 C83 C84 108.2(5) . . ?
O20 C83 H93 110.1 . . ?
C84 C83 H93 110.1 . . ?
O20 C83 H94 110.1 . . ?
C84 C83 H94 110.1 . . ?
H93 C83 H94 108.4 . . ?
O9 C84 C83 108.5(5) . . ?
O9 C84 H95 110.0 . . ?
C83 C84 H95 110.0 . . ?
O9 C84 H96 110.0 . . ?
C83 C84 H96 110.0 . . ?
H95 C84 H96 108.4 . . ?
O9 C85 C86 108.8(5) . . ?
O9 C85 H97 109.9 . . ?
C86 C85 H97 109.9 . . ?
O9 C85 H98 109.9 . . ?
C86 C85 H98 109.9 . . ?
H97 C85 H98 108.3 . . ?
O24 C86 C85 107.9(5) . . ?
O24 C86 H99 110.1 . . ?
C85 C86 H99 110.1 . . ?
O24 C86 H100 110.1 . . ?
C85 C86 H100 110.1 . . ?
H99 C86 H100 108.4 . . ?
O19 C87 C88 109.4(5) . . ?
O19 C87 H101 109.8 . . ?
C88 C87 H101 109.8 . . ?
O19 C87 H102 109.8 . . ?
C88 C87 H102 109.8 . . ?
H101 C87 H102 108.2 . . ?
O21 C88 C87 109.1(5) . . ?
O21 C88 H103 109.9 . . ?
C87 C88 H103 109.9 . . ?
O21 C88 H104 109.9 . . ?
C87 C88 H104 109.9 . . ?
H103 C88 H104 108.3 . . ?
C94 C89 C90 119.1(5) . . ?
C94 C89 C15 118.6(5) . . ?
C90 C89 C15 122.3(5) . . ?
C89 C90 C91 120.2(5) . . ?
C89 C90 H9 119.9 . . ?
C91 C90 H9 119.9 . . ?
C92 C91 C90 119.2(6) . . ?
C92 C91 H10 120.4 . . ?
C90 C91 H10 120.4 . . ?
C93 C92 C91 121.7(5) . . ?
C93 C92 N5 119.4(5) . . ?
C91 C92 N5 118.7(5) . . ?
C92 C93 C94 118.9(6) . . ?
C92 C93 H11 120.6 . . ?
C94 C93 H11 120.5 . . ?
C89 C94 C93 120.7(6) . . ?
C89 C94 H12 119.7 . . ?
C93 C94 H12 119.7 . . ?
C100 C95 C96 118.6(6) . . ?
C100 C95 H13 120.7 . . ?
C96 C95 H13 120.7 . . ?
C97 C96 C95 119.9(5) . . ?
C97 C96 H14 120.0 . . ?
C95 C96 H14 120.0 . . ?
C98 C97 C96 120.0(5) . . ?
C98 C97 C101 120.6(5) . . ?
C96 C97 C101 119.4(5) . . ?
C97 C98 C99 120.4(6) . . ?
C97 C98 H15 119.8 . . ?
C99 C98 H15 119.8 . . ?
C100 C99 C98 118.7(6) . . ?
C100 C99 H16 120.6 . . ?
C98 C99 H16 120.6 . . ?
C99 C100 C95 122.3(6) . . ?
C99 C100 N3 119.1(5) . . ?
C95 C100 N3 118.6(5) . . ?
C102 C101 C97 109.7(5) . . ?
N4 C102 C101 179.4(8) . . ?
O21 C103 C104 109.1(5) . . ?
O21 C103 H105 109.9 . . ?
C104 C103 H105 109.9 . . ?
O21 C103 H106 109.9 . . ?
C104 C103 H106 109.9 . . ?
H105 C103 H106 108.3 . . ?
O22 C104 C103 109.8(5) . . ?
O22 C104 H107 109.7 . . ?
C103 C104 H107 109.7 . . ?
O22 C104 H108 109.7 . . ?
C103 C104 H108 109.7 . . ?
H107 C104 H108 108.2 . . ?
O22 C105 C106 107.6(5) . . ?
O22 C105 H109 110.2 . . ?
C106 C105 H109 110.2 . . ?
O22 C105 H110 110.2 . . ?
C106 C105 H110 110.2 . . ?
H109 C105 H110 108.5 . . ?
O24 C106 C105 108.6(5) . . ?
O24 C106 H111 110.0 . . ?
C105 C106 H111 110.0 . . ?
O24 C106 H112 110.0 . . ?
C105 C106 H112 110.0 . . ?
H111 C106 H112 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.811
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.118

#==============================================================================

# End of CIF

#==============================================================================